RESIDUE 001 87 CONECT C01 3 C02 C06 C10 CONECT C02 3 C01 C03 1H02 CONECT C03 3 C02 C04 O03 CONECT C04 3 C03 C05 O04 CONECT C05 3 C04 C06 O05 CONECT C06 3 C01 C05 1H06 CONECT O03 2 C03 C07 CONECT C07 4 O03 1H07 2H07 3H07 CONECT O04 2 C04 C08 CONECT C08 4 O04 1H08 2H08 3H08 CONECT O05 2 C05 C09 CONECT C09 4 O05 1H09 2H09 3H09 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 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 N12 C15 C17 1H16 CONECT C17 3 C16 O17 O18 CONECT O17 1 C17 CONECT O18 2 C17 C18 CONECT C18 4 O18 C19 C27 1H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 3 C21 C23 C26 CONECT C23 3 C22 N23 1H23 CONECT N23 2 C23 C24 CONECT C24 3 N23 C25 1H24 CONECT C25 3 C24 C26 1H25 CONECT C26 3 C22 C25 1H26 CONECT C27 4 C18 C28 1H27 2H27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 3 C29 C31 C35 CONECT C31 3 C30 C32 1H31 CONECT C32 3 C31 C33 1H32 CONECT C33 3 C32 C34 1H33 CONECT C34 3 C33 C35 1H34 CONECT C35 3 C30 C34 1H35 CONECT 1H35 1 C35 CONECT 1H34 1 C34 CONECT 1H33 1 C33 CONECT 1H32 1 C32 CONECT 1H31 1 C31 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H23 1 C23 CONECT 1H24 1 C24 CONECT 1H25 1 C25 CONECT 1H26 1 C26 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H06 1 C06 CONECT 1H02 1 C02 CONECT 1H09 1 C09 CONECT 2H09 1 C09 CONECT 3H09 1 C09 CONECT 1H08 1 C08 CONECT 2H08 1 C08 CONECT 3H08 1 C08 CONECT 1H07 1 C07 CONECT 2H07 1 C07 CONECT 3H07 1 C07 CONECT 1H16 1 C16 END HET 001 87 HETSYN 001 FKB-001 HETNAM 001 1-[2,2-DIFLUORO-2-(3,4,5-TRIMETHOXY-PHENYL)-ACETYL]- HETNAM 2 001 PIPERIDINE-2-CARBOXYLIC ACID 4-PHENYL-1-(3-PYRIDIN-3- HETNAM 3 001 YL-PROPYL)-BUTYL ESTER FORMUL 001 C35 H42 N2 O6 F2 RESIDUE 002 67 CONECT C1 4 C2 N3 C6 H1 CONECT C2 4 C1 C3 C12 H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 1H4 2H4 3H4 CONECT C5 3 N3 O4 C22 CONECT C6 3 C1 O6 N2 CONECT C7 4 N2 C8 C11 H7 CONECT C8 4 C7 C13 1H8 2H8 CONECT C9 3 C10 O3 N1 CONECT C10 4 C9 C22 1H10 2H10 CONECT C11 3 C7 O1 O5 CONECT C12 4 C2 1H12 2H12 3H12 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 1H20 2H20 3H20 CONECT C21 4 C13 1H21 2H21 3H21 CONECT N1 3 C9 O2 HN1 CONECT O3 1 C9 CONECT C22 4 C5 C10 C23 H22 CONECT C23 4 C22 C14 1H23 2H23 CONECT O4 1 C5 CONECT N2 3 C6 C7 HN2 CONECT O5 2 C11 HO5 CONECT C14 3 C23 C19 C15 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 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H2 1 C2 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT H1 1 C1 CONECT HN3 1 N3 CONECT H22 1 C22 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT HN1 1 N1 CONECT HO2 1 O2 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H13 1 C13 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT HO5 1 O5 END HET 002 67 HETNAM 002 N-[(2R)-2-BENZYL-4-(HYDROXYAMINO)-4-OXOBUTANOYL]-L- HETNAM 2 002 ISOLEUCYL-L-LEUCINE FORMUL 002 C23 H35 N3 O6 RESIDUE 007 30 CONECT C1 4 C2 C3 1H1C 2H1C CONECT C2 4 C1 C4 1H2C 2H2C CONECT C3 4 C1 C5 C6 C12 CONECT C4 4 C2 C5 1H4C 2H4C CONECT C5 4 C3 C4 1H5C 2H5C 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 1H12 2H12 CONECT N13 3 C12 1H13 2H13 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT 1H13 1 N13 CONECT 2H13 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 1H8C 2H8C CONECT C9 4 C8 N10 C11 H9 CONECT N10 3 C9 1H10 2H10 CONECT C11 4 C9 C12 1H11 2H11 CONECT C12 3 C11 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C19 C15 CONECT C19 4 N14 C18 1H19 2H19 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 1H16 2H16 CONECT C15 4 N14 C16 C24 H15 CONECT C24 3 C15 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 1H26 2H26 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT H9 1 C9 CONECT 1H10 1 N10 CONECT 2H10 1 N10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H26 1 N26 CONECT 2H26 1 N26 END HET 008 48 HETNAM 008 (S)-2-[(R)-3-AMINO-4-(2-FLUORO-PHENYL)-BUTYRYL]-1,2,3, HETNAM 2 008 4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID AMIDE FORMUL 008 C20 H22 N3 O2 F1 RESIDUE 017 75 CONECT N1 31H1 2H1 C2 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 H3 C4 CONECT C4 3 C3 H4 C5 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 H6 C7 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 1H12 2H12 C13 CONECT C13 4 C12 H13 C14 C15 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C13 1H15 2H15 3H15 CONECT C16 4 N11 1H16 2H16 C17 CONECT C17 4 C16 H17 O18 C19 CONECT O18 2 C17 H18 CONECT C19 4 C17 H19 N20 C32 CONECT N20 3 C19 H20 C21 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 H24 C25 C31 CONECT C25 4 C24 1H25 2H25 O26 CONECT O26 2 C25 C27 CONECT C27 4 O26 H27 O28 C31 CONECT O28 2 C27 C29 CONECT C29 4 O28 1H29 2H29 C30 CONECT C30 4 C29 1H30 2H30 C31 CONECT C31 4 C24 C27 C30 H31 CONECT C32 4 C19 1H32 2H32 C38 CONECT C33 3 H33 C34 C38 CONECT C34 3 C33 H34 C35 CONECT C35 3 C34 H35 C36 CONECT C36 3 C35 H36 C37 CONECT C37 3 C36 H37 C38 CONECT C38 3 C32 C33 C37 CONECT 1H1 1 N1 CONECT 2H1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT H18 1 O18 CONECT H19 1 C19 CONECT H20 1 N20 CONECT H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H27 1 C27 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 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- HETNAM 3 017 HYDROXYPROPYLCARBAMATE 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 C11 C4 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 1H8 2H8 3H8 CONECT C9 4 C7 1H9 2H9 3H9 CONECT C11 3 C3 C12 H11 CONECT C12 3 C11 C14 O13 CONECT O13 2 C4 C12 CONECT C14 3 C12 N15 O17 CONECT N15 3 C14 C16 H15 CONECT C16 3 N15 C22 C18 CONECT O17 1 C14 CONECT C18 3 C16 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C27 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C16 C21 H22 CONECT C27 3 C20 C32 C28 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 S37 C31 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 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT H41 1 C41 CONECT H38 1 N38 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H15 1 N15 CONECT H11 1 C11 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H50 1 O50 END HET 033 59 HETSYN 033 WAY033 HETNAM 033 N-({4'-[(1-BENZOFURAN-2-YLCARBONYL)AMINO]-1,1'- HETNAM 2 033 BIPHENYL-4-YL}SULFONYL)-L-VALINE FORMUL 033 C26 H24 N2 O6 S1 RESIDUE 039 46 CONECT CAU 4 OAT 1HAU 2HAU 3HAU 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 1HAS 2HAS 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 1HAU 1 CAU CONECT 2HAU 1 CAU CONECT 3HAU 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 1HAS 1 CAS CONECT 2HAS 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- HETNAM 2 039 METHOXYPHENYL)QUINAZOLIN-4(3H)-ONE FORMUL 039 C21 H15 N6 O2 CL1 S1 RESIDUE 03R 65 CONECT C1 3 N2 O4 C3 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 N11 C9 CONECT F7 1 C3 CONECT C8 3 O4 C13 C12 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 C21 C20 CONECT C16 4 N11 C23 C22 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 1H22 2H22 CONECT C23 4 C16 1H23 2H23 3H23 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 1H29 2H29 CONECT C30 3 C27 C28 H30 CONECT C31 3 C27 N33 N34 CONECT C32 3 C29 C36 C35 CONECT N33 2 C31 H33 CONECT N34 3 C31 1H34 2H34 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 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT H16 1 C16 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H37 1 C37 CONECT H35 1 C35 CONECT H11 1 N11 CONECT H13 1 C13 CONECT H19 1 C19 CONECT H24 1 C24 CONECT H17 1 C17 CONECT H26 1 O26 CONECT H21 1 C21 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H20 1 C20 CONECT H33 1 N33 CONECT 1H34 1 N34 CONECT 2H34 1 N34 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) HETNAM 3 03R BENZOIC ACID FORMUL 03R C29 H26 N4 O4 F2 RESIDUE 041 30 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C24 C3 CONECT C3 3 C2 O9 C4 CONECT C4 3 C3 N11 C5 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 O23 C16 CONECT C16 3 C15 F22 C17 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 1H25 2H25 CONECT H21 1 O21 CONECT H1 1 C1 CONECT H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H23 1 O23 CONECT H17 1 C17 END HET 041 30 HETNAM 041 2-(3-FLUORO-4-HYDROXYPHENYL)-7-VINYL-1,3-BENZOXAZOL-5- HETNAM 2 041 OL FORMUL 041 C15 H10 N1 O3 F1 RESIDUE 042 52 CONECT C10 4 C11 O3 1H10 2H10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT C3 4 C2 C4 O1 H3 CONECT C2 4 C3 C9 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 C12 C6 H5 CONECT C6 3 C5 O5 N2 CONECT O5 1 C6 CONECT C12 4 C5 C13 O8 H12 CONECT O8 2 C12 HO8 CONECT C13 4 C12 1H13 2H13 3H13 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 C15 C16 H14 CONECT C16 4 C14 C17 1H16 2H16 CONECT C15 4 C14 1H15 2H15 3H15 CONECT C17 4 C16 1H17 2H17 3H17 CONECT O6 1 C8 CONECT C9 3 C2 O3 O2 CONECT O2 1 C9 CONECT O3 2 C10 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT HO8 1 O8 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 END HET 042 52 HETSYN 042 CA042, N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)- HETSYN 2 042 L-THREONYL-L-ISOLEUCINE HETNAM 042 N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L- HETNAM 2 042 THREONYL-L-ISOLEUCINE FORMUL 042 C16 H26 N2 O8 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 1H18 2H18 CONECT N19 3 C18 C20 C33 CONECT C20 3 N19 C21 N25 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 1H24 2H24 3H24 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 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 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- HETNAM 2 061 YLMETHYL]-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 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 N23 C26 1H27 2H27 CONECT C34 3 C24 N36 O64 CONECT N36 3 C34 C37 H36 CONECT C37 4 N36 C38 1H37 2H37 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 1H53 2H53 CONECT N54 3 C53 1H54 2H54 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 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H36 1 N36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H44 1 C44 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 1H54 1 N54 CONECT 2H54 1 N54 END HET 062 60 HETNAM 062 3-AZA-9-HYDROXY-9-FLUORENYLCARBONYL-L-PROLYL-2- HETNAM 2 062 AMINOMETHYL-5-CHLOROBENZYLAMIDE, N-OXIDE FORMUL 062 C26 H25 N4 O4 CL1 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 1H1C 2H1C CONECT C1D 3 C1C O1D N4A CONECT O1D 1 C1D CONECT C2A 4 S1B C2B N3A H2A CONECT C2B 4 C2A C2C 1H2B 2H2B CONECT C2C 4 C2B C2D 1H2C 2H2C CONECT C2D 4 C2C C2E 1H2D 2H2D CONECT C2E 4 C2D C2F 1H2E 2H2E CONECT C2F 4 C2E C2G 1H2F 2H2F CONECT C2G 4 C2F C2H 1H2G 2H2G CONECT C2H 4 C2G 1H2H 2H2H 3H2H CONECT N3A 3 C1A C2A C3B CONECT C3B 4 N3A C3C 1H3B 2H3B CONECT C3C 4 C3B C3D 1H3C 2H3C CONECT C3D 4 C3C C3E 1H3D 2H3D CONECT C3E 4 C3D C3F 1H3E 2H3E 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 3HOM CONECT O3N 1 C3L CONECT N4A 3 C1D C4B C5B CONECT C4B 4 N4A C4C 1H4B 2H4B 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 1H5B 2H5B 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 1H1C 1 C1C CONECT 2H1C 1 C1C CONECT H2A 1 C2A CONECT 1H2B 1 C2B CONECT 2H2B 1 C2B CONECT 1H2C 1 C2C CONECT 2H2C 1 C2C CONECT 1H2D 1 C2D CONECT 2H2D 1 C2D CONECT 1H2E 1 C2E CONECT 2H2E 1 C2E CONECT 1H2F 1 C2F CONECT 2H2F 1 C2F CONECT 1H2G 1 C2G CONECT 2H2G 1 C2G CONECT 1H2H 1 C2H CONECT 2H2H 1 C2H CONECT 3H2H 1 C2H CONECT 1H3B 1 C3B CONECT 2H3B 1 C3B CONECT 1H3C 1 C3C CONECT 2H3C 1 C3C CONECT 1H3D 1 C3D CONECT 2H3D 1 C3D CONECT 1H3E 1 C3E CONECT 2H3E 1 C3E CONECT H3G 1 C3G CONECT H3H 1 C3H CONECT H3I 1 C3I CONECT H3J 1 C3J CONECT 3HOM 1 O3M CONECT 1H4B 1 C4B CONECT 2H4B 1 C4B CONECT H4D 1 C4D CONECT H4E 1 C4E CONECT H4F 1 C4F CONECT H4G 1 C4G CONECT H4H 1 C4H CONECT 1H5B 1 C5B CONECT 2H5B 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- HETNAM 2 072 OXO-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 1H67 2H67 3H67 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 C37 C13 N12 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 1H13 2H13 CONECT C2 3 C13 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C28 CONECT C28 4 C5 F30 F29 P31 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 1H37 2H37 CONECT C38 3 C37 C41 H38 CONECT C41 3 C38 C43 H41 CONECT C43 3 C41 C45 C49 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 1H67 1 C67 CONECT 2H67 1 C67 CONECT 3H67 1 C67 CONECT H57 1 C57 CONECT H56 1 C56 CONECT H60 1 C60 CONECT H59 1 C59 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT H38 1 C38 CONECT H41 1 C41 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H34 1 O34 CONECT H32 1 O32 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H21 1 C21 CONECT H20 1 C20 END HET 073 71 HETNAM 073 (4-{(2S,4E)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-2-[4- HETNAM 2 073 (METHOXYCARBONYL)PHENYL]-5-PHENYLPENT-4-ENYL}PHENYL) HETNAM 3 073 (DIFLUORO)METHYLPHOSPHONIC ACID FORMUL 073 C32 H28 N3 O5 F2 P1 RESIDUE 074 58 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 N1 1H3 2H3 CONECT N1 3 C3 C4 1HN1 CONECT C4 3 N1 O1 C5 CONECT O1 1 C4 CONECT C5 4 C4 C6 O2 1H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT O2 2 C5 1HO2 CONECT C7 3 C6 O3 N2 CONECT O3 1 C7 CONECT N2 3 C7 C8 1HN2 CONECT C8 4 N2 C9 C13 1H8 CONECT C9 4 C8 C10 C11 1H9 CONECT C10 4 C9 1H10 2H10 3H10 CONECT C11 4 C9 C12 1H11 2H11 CONECT C12 4 C11 1H12 2H12 3H12 CONECT C13 3 C8 O4 N3 CONECT O4 1 C13 CONECT N3 3 C13 C14 C17 CONECT C14 4 N3 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 N3 C16 C18 1H17 CONECT C18 3 C17 O OT CONECT O 1 C18 CONECT OT 2 C18 HXT CONECT 1H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT HXT 1 OT CONECT 1H8 1 C8 CONECT 1H9 1 C9 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1HN2 1 N2 CONECT 1HO2 1 O2 CONECT 1HN1 1 N1 END HET 074 58 HETSYN 074 CA-074; [N-(L-3-TRANS-PROPYLCARBAMOYL-OXIRANE-2- HETSYN 2 074 CARBONYL)-L-ISOLEUCYL-L-PROLINE] HETNAM 074 [PROPYLAMINO-3-HYDROXY-BUTAN-1,4-DIONYL]-ISOLEUCYL- HETNAM 2 074 PROLINE FORMUL 074 C18 H31 N3 O6 RESIDUE 084 66 CONECT C50 4 C49 1H50 2H50 3H50 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 1H13 2H13 CONECT C14 4 C13 N15 1H14 2H14 CONECT N15 3 C14 C16 H15 CONECT C16 4 N15 C17 1H16 2H16 CONECT C17 4 C10 C16 1H17 2H17 CONECT N2 3 C1 C3 C6 CONECT C6 4 N2 1H6 2H6 3H6 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 1H50 1 C50 CONECT 2H50 1 C50 CONECT 3H50 1 C50 CONECT H49 1 C49 CONECT H48 1 N48 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H10 1 C10 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H15 1 N15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 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]- HETNAM 3 084 PIPERIDINE FORMUL 084 C28 H29 N6 F3 RESIDUE 093 40 CONECT OAM 1 SAN CONECT SAN 4 OAM OAO NAU CAF CONECT OAO 1 SAN CONECT NAU 3 SAN HAU CAV CONECT CAV 4 NAU 1HAV 2HAV CAW CONECT CAW 4 CAV 1HAW 2HAW OAX 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 HAC CAD CONECT CAD 3 CAC HAD CAH CONECT CAG 3 CAF HAG CAH CONECT CAH 3 CAD CAG CAI CONECT CAI 3 CAH CAJ SAP CONECT CAJ 3 CAI CAE NAK CONECT CAE 4 CAJ 1HAE 2HAE 3HAE CONECT NAK 3 CAJ HAK CAQ 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 1HAT 2HAT 3HAT CONECT HAU 1 NAU CONECT 1HAV 1 CAV CONECT 2HAV 1 CAV CONECT 1HAW 1 CAW CONECT 2HAW 1 CAW CONECT HAX 1 OAX CONECT HAG 1 CAG CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT 1HAE 1 CAE CONECT 2HAE 1 CAE CONECT 3HAE 1 CAE CONECT HAK 1 NAK CONECT 1HAT 1 CAT CONECT 2HAT 1 CAT CONECT 3HAT 1 CAT END HET 093 40 HETSYN 093 PIK-93; N-[(2Z)-5-(4-CHLORO-3-{[(2-HYDROXYETHYL)AMINO] HETSYN 2 093 SULFONYL}PHENYL)-4-METHYL-1,3-THIAZOL-2(3H)-YLIDENE] HETSYN 3 093 ACETAMIDE HETNAM 093 N-(5-(4-CHLORO-3-(2-HYDROXY-ETHYLSULFAMOYL)- HETNAM 2 093 PHENYLTHIAZOLE-2-YL)-ACETAMIDE FORMUL 093 C14 H16 N3 O4 CL1 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 1H10 2H10 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 1H20 2H20 CONECT N4 3 C20 C21 HN4 CONECT C21 4 N4 C22 1H21 2H21 CONECT C22 4 C18 C21 1H22 2H22 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 1H10 1 C10 CONECT 2H10 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT HN4 1 N4 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H24 1 C24 END HET 094 52 HETNAM 094 1-(2,6-DICHLOROPHENYL)-6-[(2,4-DIFLUOROPHENYL) HETNAM 2 094 SULFANYL]-7-(1,2,3,6-TETRAHYDRO-4-PYRIDINYL)-3,4- HETNAM 3 094 DIHYDROPYRIDO[3,2-D]PYRIMIDIN-2(1H)-ONE FORMUL 094 C24 H18 N4 O1 CL2 F2 S1 RESIDUE 097 50 CONECT N1 3 C4 HN1 C5 CONECT C2 4 C1 1H2 2H2 3H2 CONECT O2 1 C10 CONECT C4 3 N1 C14 O1 CONECT O3 2 HO3 N3 CONECT C5 4 N1 H5 C10 C6 CONECT C6 4 C5 C8 C9 C7 CONECT C8 4 C6 1H8 2H8 3H8 CONECT C9 4 C6 1H9 2H9 3H9 CONECT C10 3 O2 C5 N2 CONECT C11 4 N2 1H11 2H11 3H11 CONECT N3 3 O3 HN3 C12 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 1H15 2H15 C1 CONECT C1 4 C2 C15 H1 C3 CONECT C3 4 C1 1H3 2H3 3H3 CONECT O1 1 C4 CONECT C7 4 C6 1H7 2H7 3H7 CONECT N2 3 C10 C11 HN2 CONECT HO3 1 O3 CONECT HN3 1 N3 CONECT HO5 1 O5 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT HN2 1 N2 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 END HET 097 50 HETSYN 097 MARIMASTAT HETNAM 097 N4-(2,2-DIMETHYL-1-METHYLCARBAMOYL-PROPYL)-2,N1- HETNAM 2 097 DIHYDROXY-3-ISOBUTYL-SUCCINAMIDE FORMUL 097 C15 H27 N3 O5 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 H1 1 C1 CONECT H6 1 C6 CONECT H10 1 C10 CONECT HN9 1 N9 CONECT H12 1 C12 CONECT H9 1 C9 CONECT HO1 1 O1 CONECT HN1 1 N1 END HET 100 28 HETNAM 100 1-(5-CHLOROINDOL-3-YL)-3-HYDROXY-3-(2H-TETRAZOL-5-YL)- HETNAM 2 100 PROPENONE FORMUL 100 C12 H8 N5 O2 CL1 RESIDUE 101 36 CONECT P 4 O1P O2P O3P O3* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2HO5* C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 1H2* 2H2* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT HO5* 1 O5* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 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 2HOG CONECT O3G 2 PG 3HOG CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOG 1 O2G CONECT 3HOG 1 O3G CONECT 2HOB 1 O2B CONECT 2HOA 1 O2A CONECT 1H5* 1 C5* CONECT 2H5* 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 1HN2 1 N2 CONECT 2HN2 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 2HOP CONECT O3P 2 P 3HOP CONECT C5* 4 C4* 1H5* 2H5* 3H5* 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* 1H2* 2H2* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 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 1H1 2H1 CONECT C2 4 N1 C3 1H2 2H2 CONECT C3 4 C2 N4 1H3 2H3 CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C6 1H5 2H5 CONECT C6 4 C5 N7 1H6 2H6 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C9 1H8 2H8 CONECT C9 4 C8 N10 1H9 2H9 CONECT N10 3 C9 1H10 2H10 CONECT 1H1 1 N1 CONECT 2H1 1 N1 CONECT 1H10 1 N10 CONECT 2H10 1 N10 CONECT HN4 1 N4 CONECT HN7 1 N7 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 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 1H3 2H3 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 1H9 2H9 3H9 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 CL1 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 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 N4 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 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 HETNAM 2 105 AMIDE] BORONIC ACID FORMUL 105 C12 H12 N2 O4 B1 CL1 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 1H30 2H30 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 1H30 1 N30 CONECT 2H30 1 N30 END HET 106 32 HETNAM 106 4-(5-BROMO-2-OXO-2H-INDOL-3-YLAZO)-BENZENESULFONAMIDE FORMUL 106 C14 H9 N4 O3 BR1 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 1H14 2H14 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 1H14 1 C14 CONECT 2H14 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 1H7 2H7 CONECT C8 3 C1 N1 N2 CONECT O1 2 C4 HO1 CONECT N1 3 C8 1HN1 2HN1 CONECT N2 2 C8 HN2 CONECT N 3 C7 CA H CONECT CA 4 N CB C HA CONECT CB 4 CA 1HB 2HB 3HB CONECT C 3 CA OXT O CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HN2 1 N2 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 3HB 1 CB CONECT HXT 1 OXT END HET 108 32 HETNAM 108 2-(5-CARBAMIMIDOYL-2-HYDROXY-BENZYLAMINO)-PROPIONIC HETNAM 2 108 ACID 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 C7 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 N 1H7 2H7 CONECT C8 3 C1 N1 N2 CONECT O1 2 C3 HO1 CONECT N1 3 C8 1HN1 2HN1 CONECT N2 2 C8 HN2 CONECT N 3 C7 CA H CONECT CA 4 N CB C HA CONECT CB 4 CA 1HB 2HB 3HB CONECT C 3 CA OXT O CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HN2 1 N2 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 3HB 1 CB CONECT HXT 1 OXT END HET 109 32 HETNAM 109 2-(4-CARBAMIMIDOYL-2-HYDROXY-BENZYLAMINO)-PROPIONIC HETNAM 2 109 ACID FORMUL 109 C11 H15 N3 O3 RESIDUE 10A 71 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 N1 1H10 2H10 CONECT N1 4 C10 C11 C12 C13 CONECT C11 4 N1 1H11 2H11 3H11 CONECT C12 4 N1 1H12 2H12 3H12 CONECT C13 4 N1 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 1H22 2H22 3H22 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 END HET 10A 71 HETNAM 10A DIDECYL-DIMETHYL-AMMONIUM FORMUL 10A C22 H48 N1 1+ RESIDUE 110 78 CONECT N1 3 HN1 C1 C14 CONECT C1 4 N1 C2 C3 H1 CONECT O3 2 C10 C9 CONECT C10 4 O3 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 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 1H21 2H21 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 1H22 2H22 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 1H19 2H19 CONECT N4 3 C21 S1 C19 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 1H13 2H13 3H13 CONECT C2 4 C1 C4 C8 H2 CONECT C4 4 C2 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 N2 C7 H6 CONECT N2 3 C6 1HD2 2HD2 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C2 C7 1H8 2H8 CONECT C3 4 C1 C9 O1 H3 CONECT O1 2 C3 HO1 CONECT HN1 1 N1 CONECT 1HD2 1 N2 CONECT 2HD2 1 N2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO1 1 O1 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET 110 78 HETSYN 110 BCH-10556 HETNAM 110 3-(4-AMINO-CYCLOHEXYL)-2-HYDROXY-3-[(4-OXO-2- HETNAM 2 110 PHENYLMETHANESULFONYL-1,2,3,4-TETRAHYDRO-PYRROLO[1,2- HETNAM 3 110 A]PYRAZINE-6-CARBONYL)-AMINO]-PROPIONIC ACID BUTYL HETNAM 4 110 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 1H13 2H13 3H13 CONECT N2 3 S2 C17 HN2 CONECT C17 4 N2 C11 C9 H17 CONECT C11 4 C17 N1 1H11 2H11 CONECT C9 4 C17 C8 1H9 2H9 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 1H7 2H7 CONECT C10 4 C7 C12 1H10 2H10 CONECT C12 4 C10 C14 1H12 2H12 CONECT C14 4 C12 1H14 2H14 3H14 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT H8 1 C8 CONECT H17 1 C17 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT HN2 1 N2 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT HNA 1 NA CONECT HOA 1 OA END HET 111 53 HETNAM 111 (1N)-4-N-BUTOXYPHENYLSULFONYL-(2R)-N- HETNAM 2 111 HYDROXYCARBOXAMIDO-(4S)-METHANESULFONYLAMINO- HETNAM 3 111 PYRROLIDINE FORMUL 111 C16 H25 N3 O7 S2 RESIDUE 112 54 CONECT NS 3 C2S 1HNS 2HNS CONECT C2S 3 NS O2S C1S CONECT O2S 1 C2S CONECT C1S 4 C2S S1G 1H1S 2H1S CONECT PG 4 O3B S1G O2G O3G CONECT S1G 2 C1S PG CONECT O2G 2 PG 2HOG CONECT O3G 1 PG CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PB PA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 1HNS 1 NS CONECT 2HNS 1 NS CONECT 1H1S 1 C1S CONECT 2H1S 1 C1S CONECT 2HOG 1 O2G CONECT 2HOB 1 O2B CONECT 2HOA 1 O2A CONECT 1H5* 1 C5* CONECT 2H5* 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 H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 END HET 112 54 HETNAM 112 THIOPHOSPHORIC ACID O-((ADENOSYL-PHOSPHO)PHOSPHO)-S- HETNAM 2 112 ACETAMIDYL-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 1H12 2H12 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 1H22 2H22 3H22 CONECT C26 4 C13 1H26 2H26 3H26 CONECT O30 1 C18 CONECT O31 1 C11 CONECT H2 1 C2 CONECT H16 1 O16 CONECT H17 1 O17 CONECT H19 1 O19 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 END HET 113 37 HETNAM 113 7,8-DIHYDROXY-1-METHOXY-3-METHYL-10-OXO-4,10-DIHYDRO- HETNAM 2 113 1H,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 1H2 2H2 CONECT C3 4 O3 C2 C4 H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 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 1H16 2H16 CONECT C15 4 C16 C14 1H15 2H15 CONECT C14 4 O14 C15 C13 H14 CONECT C13 4 C8 C12 C14 H13 CONECT C9A 4 C9 1H9A 2H9A 3H9A CONECT C18 3 O14 O18 C19 CONECT C19 4 C18 C20 C22 H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C22 4 C19 1H22 2H22 3H22 CONECT H13 1 C13 CONECT H1B 1 O1B CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H9A 1 C9A CONECT 2H9A 1 C9A CONECT 3H9A 1 C9A CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 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 1H2 2H2 CONECT C3 4 O3 C2 C4 H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C9 C6 1H7 2H7 CONECT C91 4 N1 C92 C93 H91 CONECT C92 4 C91 1H92 2H92 3H92 CONECT C93 4 C91 1H93 2H93 3H93 CONECT O5 2 C5 HO5 CONECT H1B 1 O1B CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H91 1 C91 CONECT 1H92 1 C92 CONECT 2H92 1 C92 CONECT 3H92 1 C92 CONECT 1H93 1 C93 CONECT 2H93 1 C93 CONECT 3H93 1 C93 CONECT H82 1 C82 CONECT H83 1 C83 CONECT H85 1 C85 CONECT H86 1 C86 END HET 115 58 HETSYN 115 FLUVASTATIN HETNAM 115 7-[3-(4-FLUORO-PHENYL)-1-ISOPROPYL-1H-INDOL-2-YL]-3,5- HETNAM 2 115 DIHYDROXY-HEPTANOIC ACID FORMUL 115 C24 H28 N1 O4 F1 RESIDUE 116 69 CONECT C14 4 O13 1H14 2H14 3H14 CONECT O13 2 C14 C13 CONECT C13 4 O13 C11 1H13 2H13 CONECT C15 4 C17 C16 C12 H15 CONECT C17 4 C15 1H17 2H17 3H17 CONECT C16 4 C15 1H16 2H16 3H16 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 1H2 2H2 CONECT C3 4 O3 C2 C4 H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C10 C6 1H7 2H7 CONECT C91 4 C9 C92 C93 H91 CONECT C92 4 C91 1H92 2H92 3H92 CONECT C93 4 C91 1H93 2H93 3H93 CONECT O5 2 C5 HO5 CONECT H1A 1 O1A CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT H82 1 C82 CONECT H83 1 C83 CONECT H85 1 C85 CONECT H86 1 C86 CONECT H91 1 C91 CONECT 1H92 1 C92 CONECT 2H92 1 C92 CONECT 3H92 1 C92 CONECT 1H93 1 C93 CONECT 2H93 1 C93 CONECT 3H93 1 C93 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 N1 O5 F1 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 1H2 2H2 CONECT C3 4 O3 C2 C4 H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 N1 1H7 2H7 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 1H93 2H93 3H93 CONECT C92 4 C91 1H92 2H92 3H92 CONECT O5 2 C5 HO5 CONECT H1B 1 O1B CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H91 1 C91 CONECT 1H92 1 C92 CONECT 2H92 1 C92 CONECT 3H92 1 C92 CONECT 1H93 1 C93 CONECT 2H93 1 C93 CONECT 3H93 1 C93 CONECT H82 1 C82 CONECT H83 1 C83 CONECT H85 1 C85 CONECT H86 1 C86 CONECT HN2 1 N2 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET 117 76 HETSYN 117 ATORVASTATIN HETNAM 117 7-[2-(4-FLUORO-PHENYL)-5-ISOPROPYL-3-PHENYL-4- HETNAM 2 117 PHENYLCARBAMOYL-PYRROL-1-YL]- 3,5-DIHYDROXY-HEPTANOIC HETNAM 3 117 ACID FORMUL 117 C33 H35 N2 O5 F1 RESIDUE 118 45 CONECT SB 4 C1A C1C C1D C1B CONECT C1A 3SB 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 3SB 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 3SB 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 3SB C6B C2B 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 CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C 1 C6C CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT H5D 1 C5D CONECT H6D 1 C6D 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 H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C 1 C6C CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT H5D 1 C5D CONECT H6D 1 C6D 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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 3 C8 C10 1H9 CONECT C10 3 C9 C11 1H10 CONECT C11 4 C10 C12 O21 1H11 CONECT C12 4 C11 C13 O22 1H12 CONECT C13 4 C12 C14 O22 1H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT O19 1 C1 CONECT O20 2 C1 1H2O CONECT O21 2 C11 1H21 CONECT O22 2 C12 C13 CONECT 1H2O 1 O20 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 1H10 1 C10 CONECT 1H11 1 C11 CONECT 1H21 1 O21 CONECT 1H12 1 C12 CONECT 1H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 END HET 11O 54 HETNAM 11O (TRANS-12,13-EPOXY)-11-HYDROXY-9(Z)-OCTADECENOIC ACID FORMUL 11O C18 H32 O4 RESIDUE 120 31 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 HC2 C3 CONECT C3 3 C2 HC3 C4 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 1HH1 2HH1 CONECT N2 3 C7 1HH2 2HH2 CONECT N3 3 C4 HN3 C8 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' HC2' C3' CONECT C3' 3 C2' HC3' C4' CONECT C4' 3 C3' HC4' N5' 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 1HH1 1 N1 CONECT 2HH1 1 N1 CONECT 1HH2 1 N2 CONECT 2HH2 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- HETNAM 2 120 5-CARBOXAMIDINE FORMUL 120 C13 H12 N5 O1 1+ RESIDUE 121 31 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 HC2 C3 CONECT C3 3 C2 HC3 C4 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 1HH1 2HH1 CONECT N2 3 C7 1HH2 2HH2 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' HC3' C4' CONECT C4' 3 C3' HC4' C5' CONECT C5' 3 C4' HC5' C6' CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' HO6 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT 1HH1 1 N1 CONECT 2HH1 1 N1 CONECT 1HH2 1 N2 CONECT 2HH2 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- HETNAM 2 121 CARBOXAMIDINE FORMUL 121 C13 H12 N5 O1 1+ RESIDUE 122 32 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 HC2 C3 CONECT C3 3 C2 HC3 C4 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 1HH1 2HH1 CONECT N2 3 C7 1HH2 2HH2 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' HC2' C3' CONECT C3' 3 C2' HC3' C4' CONECT C4' 3 C3' HC4' C5' 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 1HH1 1 N1 CONECT 2HH1 1 N1 CONECT 1HH2 1 N2 CONECT 2HH2 1 N2 CONECT HN4 1 N4 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT HO6 1 O6' CONECT HC5' 1 C5' 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 HC2 C3 CONECT C3 3 C2 HC3 C4 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 1HH1 2HH1 CONECT N2 3 C7 1HH2 2HH2 CONECT N3 3 C4 HN3 C8 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' HC2' C3' CONECT C3' 3 C2' O3' C4' CONECT O3' 2 C3' CM3 CONECT CM3 4 O3' 1H3' 2H3' 3H3' CONECT C4' 3 C3' HC4' C5' 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 1HH1 1 N1 CONECT 2HH1 1 N1 CONECT 1HH2 1 N2 CONECT 2HH2 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT 1H3' 1 CM3 CONECT 2H3' 1 CM3 CONECT 3H3' 1 CM3 CONECT HC4' 1 C4' CONECT HO6 1 O6' CONECT HC5' 1 C5' END HET 123 36 HETNAM 123 2-(2-HYDROXY-5-METHOXY-PHENYL)-1H-BENZOIMIDAZOLE-5- HETNAM 2 123 CARBOXAMIDINE FORMUL 123 C15 H15 N4 O2 1+ RESIDUE 124 33 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 HC2 C3 CONECT C3 3 C2 HC3 C4 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 1HH1 2HH1 CONECT N2 3 C7 1HH2 2HH2 CONECT N3 3 C4 HN3 C8 CONECT C9 3 C5 C8 HC9 CONECT C8 3 N3 C9 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' HC2' C3' CONECT C3' 3 C2' HC3' C4' CONECT C4' 3 C3' HC4' C5' 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 HC9 1 C9 CONECT 1HH1 1 N1 CONECT 2HH1 1 N1 CONECT 1HH2 1 N2 CONECT 2HH2 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT HO6 1 O6' CONECT HC5' 1 C5' 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 O1P O2P O5* O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H3T CONECT C2* 4 C3* C1* O2* H2* CONECT O2* 2 C2* CA* CONECT C1* 4 O4* C2* N1 H1* CONECT N1 3 C1* C6 C2 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 C5M CONECT C5M 4 C5 1H5M 2H5M 3H5M CONECT C6 3 N1 C5 H6 CONECT CA* 4 O2* CB* 1HA* 2HA* CONECT CB* 4 CA* FC* 1HB* 2HB* CONECT FC* 1 CB* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H2* 1 C2* CONECT H1* 1 C1* CONECT H3 1 N3 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT H6 1 C6 CONECT 1HA* 1 CA* CONECT 2HA* 1 CA* CONECT 1HB* 1 CB* CONECT 2HB* 1 CB* END HET 125 43 HETNAM 125 2'-O-FLUOROETHYL-5-METHYL-URIDINE-5'-MONOPHOSPHATE FORMUL 125 C12 H18 N2 O9 F1 P1 RESIDUE 126 61 CONECT P 4 O1P O2P O5* O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H3T CONECT C2* 4 C3* C1* O2* H2* CONECT O2* 2 C2* CA* CONECT C1* 4 O4* C2* N1 H1* CONECT N1 3 C1* C6 C2 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 C5M CONECT C5M 4 C5 1H5M 2H5M 3H5M CONECT C6 3 N1 C5 H6 CONECT CA* 4 O2* CB* 1HA* 2HA* CONECT CB* 4 CA* OC* 1HB* 2HB* CONECT OC* 2 CB* CD* CONECT CD* 4 OC* 1HD* 2HD* CE* CONECT CE* 4 CD* 1HE* 2HE* OF* CONECT OF* 2 CE* CG* CONECT CG* 4 OF* 1HG* 2HG* CH* CONECT CH* 4 CG* 1HH* 2HH* OI* CONECT OI* 2 CH* CK* CONECT CK* 4 OI* 1HK* 2HK* 3HK* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H2* 1 C2* CONECT H1* 1 C1* CONECT H3 1 N3 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT H6 1 C6 CONECT 1HA* 1 CA* CONECT 2HA* 1 CA* CONECT 1HB* 1 CB* CONECT 2HB* 1 CB* CONECT 1HD* 1 CD* CONECT 2HD* 1 CD* CONECT 1HE* 1 CE* CONECT 2HE* 1 CE* CONECT 1HG* 1 CG* CONECT 2HG* 1 CG* CONECT 1HH* 1 CH* CONECT 2HH* 1 CH* CONECT 1HK* 1 CK* CONECT 2HK* 1 CK* CONECT 3HK* 1 CK* END HET 126 61 HETNAM 126 2'-O-METHYL-[TRI(OXYETHYL)]-5-METHYL-URIDINE-5'- HETNAM 2 126 MONOPHOSPHATE FORMUL 126 C17 H29 N2 O12 P1 RESIDUE 127 46 CONECT P 4 O1P O2P O5* O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H3T CONECT C2* 4 C3* C1* O2* H2* CONECT O2* 2 C2* CA* CONECT C1* 4 O4* C2* N1 H1* CONECT N1 3 C1* C6 C2 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 C5M CONECT C5M 4 C5 1H5M 2H5M 3H5M CONECT C6 3 N1 C5 H6 CONECT CA* 4 O2* CB* 1HA* 2HA* CONECT CB* 4 CA* OC* 1HB* 2HB* CONECT OC* 2 CB* ND* CONECT ND* 3 OC* 1HD* 2HD* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H2* 1 C2* CONECT H1* 1 C1* CONECT H3 1 N3 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT H6 1 C6 CONECT 1HA* 1 CA* CONECT 2HA* 1 CA* CONECT 1HB* 1 CB* CONECT 2HB* 1 CB* CONECT 1HD* 1 ND* CONECT 2HD* 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 62 CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG 2HOG CONECT O3G 2 PG 3HOG CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PB PA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN6 2HN6 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 3 C3F N4F C5F CONECT C5F 3 C4F H5F C6F 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 H3F 1 C3F CONECT H5F 1 C5F CONECT 2HOG 1 O2G CONECT 3HOG 1 O3G CONECT 2HOB 1 O2B CONECT 2HOA 1 O2A CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H2* 1 C2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 END HET 128 62 HETNAM 128 SPIRO(2,4,6-TRINITROBENZENE[1,2A]-2O',3O'-METHYLENE- HETNAM 2 128 ADENINE-TRIPHOSPHATE FORMUL 128 C16 H16 N8 O19 P3 1- RESIDUE 129 18 CONECT P 4 O1P O2P O3P C4 CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT C4 4 P C3 1H4 2H4 CONECT C3 4 C4 N2 1H3 2H3 CONECT N2 3 C3 C1 O2 CONECT C1 3 N2 O1 H1 CONECT O1 1 C1 CONECT O2 2 N2 HO2 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 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 O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H3T CONECT C2* 4 C3* C1* O2* H2* CONECT O2* 2 C2* 2HO* CONECT C1* 4 O4* C2* N9 H1* CONECT N9 3 C1* C4 C8 CONECT C8 3 N9 H8 N7 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C6 3 C5 N1 N6 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 1H2M 2H2M 3H2M CONECT CC 3 N6 OO N CONECT OO 1 CC CONECT N 3 CC H CA CONECT CA 4 N HA C CB 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 1HG2 2HG2 3HG2 CONECT H 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HG1 1 OG1 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 1 CG2 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT HN6 1 N6 CONECT 1H2M 1 C2M CONECT 2H2M 1 C2M CONECT 3H2M 1 C2M END HET 12A 58 HETNAM 12A 2-METHYLTHIO-N6-(AMINOCARBONYL-L-THREONYL)-ADENOSINE- HETNAM 2 12A 5'-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 12H 39 CONECT C1 4 C2 O13 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 3 C11 O14 O15 CONECT O13 2 C1 H13 CONECT O14 1 C12 CONECT O15 2 C12 H15 CONECT H13 1 O13 CONECT H15 1 O15 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 END HET 12H 39 HETNAM 12H 12-HYDROXYDODECANOIC ACID FORMUL 12H C12 H24 O3 RESIDUE 12M 22 CONECT CAH 4 CAD 1HAH 2HAH 3HAH CONECT CAD 4 CAH CAA 1HAD 2HAD 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 1HAF 2HAF CONECT OAJ 2 CAF HAJ CONECT 1HAH 1 CAH CONECT 2HAH 1 CAH CONECT 3HAH 1 CAH CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT HAC 1 CAC CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAE 1 CAE CONECT 1HAF 1 CAF CONECT 2HAF 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 H37 C36 CONECT C36 4 O37 1H36 2H36 C35 CONECT C35 4 C36 1H35 2H35 O34 CONECT O34 2 C35 C33 CONECT C33 4 O34 1H33 2H33 C32 CONECT C32 4 C33 1H32 2H32 O31 CONECT O31 2 C32 C30 CONECT C30 4 O31 1H30 2H30 C29 CONECT C29 4 C30 1H29 2H29 O28 CONECT O28 2 C29 C27 CONECT C27 4 O28 1H27 2H27 C26 CONECT C26 4 C27 1H26 2H26 O25 CONECT O25 2 C26 C24 CONECT C24 4 O25 1H24 2H24 C23 CONECT C23 4 C24 1H23 2H23 O22 CONECT O22 2 C23 C21 CONECT C21 4 O22 1H21 2H21 C20 CONECT C20 4 C21 1H20 2H20 O19 CONECT O19 2 C20 C18 CONECT C18 4 O19 1H18 2H18 C17 CONECT C17 4 C18 1H17 2H17 O16 CONECT O16 2 C17 C15 CONECT C15 4 O16 1H15 2H15 C14 CONECT C14 4 C15 1H14 2H14 O13 CONECT O13 2 C14 C12 CONECT C12 4 O13 1H12 2H12 C11 CONECT C11 4 C12 1H11 2H11 O10 CONECT O10 2 C11 C9 CONECT C9 4 O10 1H9 2H9 C8 CONECT C8 4 C9 1H8 2H8 O7 CONECT O7 2 C8 C6 CONECT C6 4 O7 1H6 2H6 C5 CONECT C5 4 C6 1H5 2H5 O4 CONECT O4 2 C5 C3 CONECT C3 4 O4 1H3 2H3 C2 CONECT C2 4 C3 1H2 2H2 O1 CONECT O1 2 C2 HO1 CONECT H37 1 O37 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 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 1HAH 2HAH 3HAH 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 1HAH 1 CAH CONECT 2HAH 1 CAH CONECT 3HAH 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 HC2 C3 CONECT C3 3 C2 HC3 C4 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 1HH1 2HH1 CONECT N2 2 C7 1HH2 CONECT N3 3 C4 HN3 C8 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' 2HC' C3' CONECT C3' 3 C2' 3HC' C4' CONECT C4' 3 C3' 4HC' C5' CONECT C5' 3 C4' C6' C1* CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' HO6 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 HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT 1HH1 1 N1 CONECT 2HH1 1 N1 CONECT 1HH2 1 N2 CONECT HN3 1 N3 CONECT 2HC' 1 C2' CONECT 3HC' 1 C3' CONECT 4HC' 1 C4' CONECT HO6 1 O6' CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT H5* 1 C5* CONECT H6* 1 C6* END HET 130 41 HETNAM 130 2-(2-HYDROXY-BIPHENYL)-1H-BENZOIMIDAZOLE-5- HETNAM 2 130 CARBOXAMIDINE FORMUL 130 C20 H16 N4 O1 RESIDUE 132 43 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 CL2 C3 CONECT C3 3 C2 HC3 C4 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 1HH1 2HH1 CONECT N2 3 C7 1HH2 2HH2 CONECT N3 3 C4 HN3 C8 CONECT C9 3 C5 C8 HC9 CONECT C8 3 N3 C9 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' 2HC' CONECT C3' 3 C2' 3HC' C4' CONECT C4' 3 C3' 4HC' C5' CONECT C5' 3 C4' C6' C1* CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' HO6 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 CL2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HC9 1 C9 CONECT 1HH1 1 N1 CONECT 2HH1 1 N1 CONECT 1HH2 1 N2 CONECT 2HH2 1 N2 CONECT HN3 1 N3 CONECT 2HC' 1 C2' CONECT 3HC' 1 C3' CONECT 4HC' 1 C4' CONECT HO6 1 O6' CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT H5* 1 C5* CONECT H6* 1 C6* END HET 132 43 HETNAM 132 6-CHLORO-2-(2-HYDROXY-BIPHENYL-3-YL)-1H-INDOLE-5- HETNAM 2 132 CARBOXAMIDINE FORMUL 132 C21 H17 N3 O1 CL1 1+ RESIDUE 133 44 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 F2 C3 CONECT F2 1 C2 CONECT C3 3 C2 HC3 C4 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 1HH1 2HH1 CONECT N2 2 C7 1HH2 CONECT N3 3 C4 HN3 C8 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' 2HC' C3' CONECT C3' 3 C2' 3HC' C4' CONECT C4' 3 C3' 4HC' C5' CONECT C5' 3 C4' C6' O5' CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' 6HO' CONECT O5' 2 C5' C10 CONECT C10 4 O5' 1H10 2H10 C20 CONECT C20 4 C10 H20 C30 C40 CONECT C30 4 C20 1H30 2H30 3H30 CONECT C40 4 C20 1H40 2H40 3H40 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT 1HH1 1 N1 CONECT 2HH1 1 N1 CONECT 1HH2 1 N2 CONECT HN3 1 N3 CONECT 2HC' 1 C2' CONECT 3HC' 1 C3' CONECT 4HC' 1 C4' CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H20 1 C20 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 1 C40 CONECT 6HO' 1 O6' END HET 133 44 HETNAM 133 6-FLUORO-2-(2-HYDROXY-3-ISOBUTOXY-PHENYL)-1H- HETNAM 2 133 BENZOIMIDAZOLE-5-CARBOXAMIDINE FORMUL 133 C18 H19 N4 O2 F1 RESIDUE 134 52 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 F2 C3 CONECT F2 1 C2 CONECT C3 3 C2 HC3 C4 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 1HH1 2HH1 CONECT N2 2 C7 1HH2 CONECT N3 3 C4 HN3 C8 CONECT CN4 3 C5 HN4 C8 CONECT C8 3 N3 CN4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' 2HC' C3' CONECT C3' 3 C2' 3HC' C4' CONECT C4' 3 C3' 4HC' C5' CONECT C5' 3 C4' C6' O5' CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' 6HO' CONECT O5' 2 C5' C6* CONECT C1* 4 C2* C6* CM H1* CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C3* 4 C2* C4* 1H3* 2H3* CONECT C4* 4 C3* C5* 1H4* 2H4* CONECT C5* 4 C4* C6* 1H5* 2H5* CONECT C6* 4 O5' C1* C5* H6* CONECT CM 4 C1* 1HM 2HM 3HM CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT 1HH1 1 N1 CONECT 2HH1 1 N1 CONECT 1HH2 1 N2 CONECT HN3 1 N3 CONECT HN4 1 CN4 CONECT 2HC' 1 C2' CONECT 3HC' 1 C3' CONECT 4HC' 1 C4' CONECT 6HO' 1 O6' CONECT H6* 1 C6* CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT 1H3* 1 C3* CONECT 2H3* 1 C3* CONECT 1H4* 1 C4* CONECT 2H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* END HET 134 52 HETNAM 134 6-FLUORO-2-[2-HYDROXY-3-(2-METHYL-CYCLOHEXYLOXY)- HETNAM 2 134 PHENYL]-1H-INDOLE-5-CARBOXAMIDINE FORMUL 134 C22 H24 N3 O2 F1 RESIDUE 135 32 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 H2 C3 CONECT C3 3 C2 H3 C4 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 H5 C6 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 1HH1 2HH1 CONECT N2 2 C7 1HH2 CONECT N3 3 C4 HN3 C8 CONECT C8 3 N3 O8 C9 CONECT O8 1 C8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 H10 C11 CONECT C11 3 C10 H11 C12 CONECT C12 3 C11 H12 C13 CONECT C13 3 C12 H13 C14 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 1HH1 1 N1 CONECT 2HH1 1 N1 CONECT 1HH2 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 H3 C4 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 H5 C6 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 1HH1 2HH1 CONECT N2 2 C7 1HH2 CONECT N3 3 C4 HN3 C8 CONECT C8 3 N3 O8 C9 CONECT O8 1 C8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 H10 C11 CONECT C11 3 C10 C21 C12 CONECT C21 4 C11 1H21 2H21 3H21 CONECT C12 3 C11 H12 C13 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 1HH1 1 N1 CONECT 2HH1 1 N1 CONECT 1HH2 1 N2 CONECT HN3 1 N3 CONECT H10 1 C10 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 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- HETNAM 2 136 METHYL-BENZAMIDE FORMUL 136 C15 H13 N3 O2 CL1 I1 RESIDUE 137 41 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' 1H5' 2H5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' 4HO' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' 3HO' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' 2HO' CONECT C1' 4 C2' NH 1H1' 2H1' 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 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H4' 1 C4' CONECT 4HO' 1 O4' CONECT H3' 1 C3' CONECT 3HO' 1 O3' CONECT H2' 1 C2' CONECT 2HO' 1 O2' CONECT 1H1' 1 C1' CONECT 2H1' 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- HETNAM 2 137 PHOSPHATE 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 1HA2 2HA2 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 1H9 2H9 CONECT C10 4 C9 OA2 CA1 C14 CONECT OA2 2 C10 HA2 CONECT CA1 4 C10 N18 1HA1 2HA1 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 1HB 2HB CONECT CG 4 CB CD 1HG 2HG 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 1H27 2H27 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 1H19 2H19 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 HO 1 O CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT HE1 1 OE1 CONECT H 1 N CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HA2 1 OA2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HO4 1 O4 CONECT 1HA2 1 NA2 CONECT 2HA2 1 NA2 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1HA1 1 CA1 CONECT 2HA1 1 CA1 CONECT H18 1 N18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H21 1 N21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HO3 1 O23 CONECT H24 1 C24 CONECT HO5 1 O24 CONECT H25 1 C25 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT HO0 1 O30 CONECT HO1 1 O31 END HET 138 89 HETNAM 138 N-[5'-O-PHOSPHONO-RIBOFURANOSYL]-2-[2-HYDROXY-2-[4- HETNAM 2 138 [GLUTAMIC ACID]-N-CARBONYLPHENYL]-3-[2-AMINO-4-HYDROXY HETNAM 3 138 -QUINAZOLIN-6-YL]-PROPANYLAMINO]-ACETAMIDE FORMUL 138 C30 H37 N6 O15 P1 RESIDUE 139 67 CONECT PA 4 O1A O2A O5*A O3A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O5*A 2 PA C5*A CONECT PB 4 O1B O2B O3A O3*U CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3A 2 PA PB CONECT N9A 3 C4A C8A C1*A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 3 C2A C6A H1A CONECT C6A 3 N1A N6A C5A CONECT N6A 3 C6A 1H6A 2H6A CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A CONECT C5*A 4O5*A C4*A 1HA5 2HA5 CONECT C4*A 4C5*A O4*A C3*A H4*A CONECT O4*A 2C4*A C1*A CONECT C1*A 4 N9A O4*A C2*A H1*A CONECT C2*A 4C1*A O2*A C3*A H2*A CONECT O2*A 2C2*A 2H*A CONECT C3*A 4C4*A C2*A O3*A H3*A CONECT O3*A 2C3*A 3H*A CONECT O5*U 2C5*U 5H*U CONECT C5*U 4O5*U C4*U 1HU5 2HU5 CONECT C4*U 4C5*U O4*U C3*U H4*U CONECT O4*U 2C4*U C1*U CONECT C1*U 4O4*U C2*U N1U H1*U CONECT C2*U 4C1*U C3*U 1HU2 2HU2 CONECT C3*U 4C4*U C2*U O3*U H3*U CONECT O3*U 2 PB C3*U CONECT N1U 3C1*U C6U C2U CONECT C6U 3 N1U C5U H6U CONECT C2U 3 N1U O2U N3U CONECT O2U 1 C2U CONECT N3U 2 C2U C4U CONECT C4U 3 N3U O4U C5U CONECT O4U 1 C4U CONECT C5U 3 C6U C4U H5U CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 1H6A 1 N6A CONECT 2H6A 1 N6A CONECT H1A 1 N1A CONECT H2A 1 C2A CONECT H8A 1 C8A CONECT H1*A 1C1*A CONECT H2*A 1C2*A CONECT 2H*A 1O2*A CONECT H3*A 1C3*A CONECT 3H*A 1O3*A CONECT H4*A 1C4*A CONECT 1HA5 1C5*A CONECT 2HA5 1C5*A CONECT 5H*U 1O5*U CONECT 1HU5 1C5*U CONECT 2HU5 1C5*U CONECT H4*U 1C4*U CONECT H1*U 1C1*U CONECT 1HU2 1C2*U CONECT 2HU2 1C2*U CONECT H3*U 1C3*U CONECT H5U 1 C5U CONECT H6U 1 C6U END HET 139 67 HETNAM 139 ADENOSINE-5'-[TRIHYDROGEN DIPHOSPHATE] P'-3'-ESTER HETNAM 2 139 WITH 2'-DEOXYURIDINE FORMUL 139 C19 H25 N7 O14 P2 RESIDUE 13A 33 CONECT O21 1 S16 CONECT S16 4 O21 N17 O20 N15 CONECT O20 1 S16 CONECT N17 3 S16 C18 H17 CONECT C18 3 N17 C13 O19 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 C2 O6 H3 CONECT O6 2 C3 HO6 CONECT C2 4 O1 C3 C8 H2 CONECT C8 4 C2 O9 1H8 2H8 CONECT O9 2 C8 HO9 CONECT HO9 1 O9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HO7 1 O7 CONECT H3 1 C3 CONECT HO6 1 O6 CONECT H11 1 C11 CONECT H17 1 N17 CONECT H15 1 N15 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, HETNAM 3 13A 2,6]THIADIAZIN-4S-ONE FORMUL 13A C9 H12 N4 O7 S1 RESIDUE 13D 15 CONECT CA 4 CB NAA 1HAC 2HAC CONECT CB 4 CA CC 1HBC 2HBC CONECT CC 4 CB ND 1HCC 2HCC CONECT ND 3 CC 1HDN 2HDN CONECT NAA 3 CA 1HAA 2HAA CONECT 1HAC 1 CA CONECT 2HAC 1 CA CONECT 1HBC 1 CB CONECT 2HBC 1 CB CONECT 1HAA 1 NAA CONECT 2HAA 1 NAA CONECT 1HCC 1 CC CONECT 2HCC 1 CC CONECT 1HDN 1 ND CONECT 2HDN 1 ND END HET 13D 15 HETNAM 13D 1,3-DIAMINOPROPANE FORMUL 13D C3 H10 N2 RESIDUE 13P 17 CONECT P 4 O1 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O1 2 P C1 CONECT C1 4 O1 C2 1H1 2H1 CONECT C2 3 C1 C3 O2 CONECT O2 1 C2 CONECT C3 4 C2 O3 1H3 2H3 CONECT O3 2 C3 HO3 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H3 1 C3 CONECT 2H3 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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 3 C8 C10 1H9 CONECT C10 3 C9 C11 1H10 CONECT C11 3 C10 C12 1H11 CONECT C12 3 C11 C13 1H12 CONECT C13 4 C12 C14 O21 1H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT O19 1 C1 CONECT O20 2 C1 1H20 CONECT O21 2 C13 O22 CONECT O22 2 O21 1H22 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 1H10 1 C10 CONECT 1H11 1 C11 CONECT 1H12 1 C12 CONECT 1H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H20 1 O20 CONECT 1H22 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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 3 C8 C10 1H9 CONECT C10 3 C9 C11 1H10 CONECT C11 3 C10 C12 1H11 CONECT C12 3 C11 C13 1H12 CONECT C13 4 C12 C14 O21 1H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT O19 1 C1 CONECT O20 2 C1 1H20 CONECT O21 2 C13 O22 CONECT O22 2 O21 1H22 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 1H10 1 C10 CONECT 1H11 1 C11 CONECT 1H12 1 C12 CONECT 1H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H20 1 O20 CONECT 1H22 1 O22 END HET 13S 54 HETNAM 13S 13(S)-HYDROPEROXY-9(Z),11(E)-OCTADECADIENOIC ACID FORMUL 13S C18 H32 O4 RESIDUE 140 57 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 N 1H2 2H2 CONECT N 3 C2 C3 HN CONECT C3 3 N O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT HO2 1 O2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HN 1 N CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 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 1HN 2HN CONECT CA 4 NN CB CB1 C CONECT CB 4 CA CG 1HB 2HB CONECT CB1 4 CA 1HB1 2HB1 3HB1 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 HOX 1 OXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HNN 1 NN CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 3HB1 1 CB1 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HE1 1 OE1 CONECT HH 1 OH END HET 142 30 HETSYN 142 KINSON, 3-(3,4-DIHYDROXY-PHENYL)-2-HYDRAZINO-2-METHYL- HETSYN 2 142 PROPIONIC ACID HETNAM 142 CARBIDOPA FORMUL 142 C10 H14 N2 O4 RESIDUE 143 30 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG 1HB 2HB 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 1HI 2HI 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 HN2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD 1 CD CONECT HE 1 CE CONECT HX 1 NX CONECT HI 1 CI CONECT 1HI 1 NI CONECT 2HI 1 NI CONECT HJ1 1 OJ1 END HET 143 30 HETSYN 143 2-AMINO-3-[5-(AMINO-CARBOXY-METHYL)-2,3-DIHYDRO- HETSYN 2 143 ISOXAZOL-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 1H1 2H1 3H1 CONECT N 4 C1 C2 C3 C4 CONECT C2 4 N O2 1H2 2H2 CONECT O2 2 C2 HO2 CONECT C3 4 N O3 1H3 2H3 CONECT O3 2 C3 HO3 CONECT C4 4 N O4 1H4 2H4 CONECT O4 2 C4 HO4 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT HO2 1 O2 CONECT HO3 1 O3 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 1H6 2H6 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 1H6 1 C6 CONECT 2H6 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 N2 C20 1H2 2H2 CONECT C3 4 N2 C4 C31 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 N7 C61 H6 CONECT C7 4 N7 C70 1H7 2H7 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 N3 CONECT C9 3 C29 C11 H9 CONECT C11 3 C9 C13 H11 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 C28 H14 CONECT C28 3 C14 N27 C29 CONECT C29 3 C9 C28 N3 CONECT C31 4 C3 C32 1H31 2H31 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 1H61 2H61 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 N77 C79 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 7HN7 CONECT O1 1 C1 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O26 1 C26 CONECT O76 1 C76 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 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 1H31 1 C31 CONECT 2H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT 1H61 1 C61 CONECT 2H61 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 7HN7 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- HETNAM 2 146 5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3- HETNAM 3 146 DIAZEPINE-1,3(2H)-DIYL]BIS(METHYLENE)]BIS[N-1H- HETNAM 4 146 BENZIMIDAZOL-2-YLBENZAMIDE] 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 1H6 2H6 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' N1' C5' 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO6 1 O6 CONECT H3' 1 C3' CONECT H2' 1 C2' 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 1H2 2H2 CONECT C3 4 O2 C1 1H3 2H3 CONECT C4 4 O3 C1 1H4 2H4 CONECT C5 4 N1 C6 1H5 2H5 CONECT C6 4 O4 C5 1H6 2H6 CONECT C7 4 N1 C8 1H7 2H7 CONECT C8 4 O5 C7 1H8 2H8 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 END HET 148 33 HETNAM 148 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL- HETNAM 2 148 PROPANE-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 1H6 2H6 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 1H6 1 C6 CONECT 2H6 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 HN1 C2 CONECT C2 3 N1 N3 N4 CONECT N3 3 C2 1HN3 2HN3 CONECT N4 3 C2 HN4 O5 CONECT O5 2 N4 C6 CONECT C6 4 O5 1H6 2H6 C7 CONECT C7 4 C6 1H7 2H7 C8 CONECT C8 4 C7 1H8 2H8 O9 CONECT O9 2 C8 C10 CONECT C10 3 O9 C11 C15 CONECT C11 3 C10 H11 C12 CONECT C12 3 C11 CL16 C13 CONECT C13 3 C12 H13 C14 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 1H20 2H20 C21 CONECT C21 3 C20 H21 C22 CONECT C22 3 C21 1H22 2H22 CONECT C23 4 N19 H23 C27 C24 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C23 C26 1H27 2H27 CONECT HN1 1 N1 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT HN4 1 N4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H23 1 C23 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H24 1 C24 CONECT 2H24 1 C24 END HET 14A 54 HETNAM 14A N-ALLYL-5-AMIDINOAMINOOXY-PROPYLOXY-3-CHLORO-N- HETNAM 2 14A CYCLOPENTYLBENZAMIDE FORMUL 14A C19 H27 N4 O3 CL1 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 1H7 2H7 CONECT N8 3 C7 C9 H8 CONECT C9 3 N8 C10 N11 CONECT C10 4 C9 1H10 2H10 3H10 CONECT N11 2 C9 H11 CONECT C12 4 C3 N13 1H12 2H12 CONECT N13 3 C12 1H13 2H13 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H8 1 N8 CONECT H11 1 N11 CONECT 1H13 1 N13 CONECT 2H13 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 1HN1 2HN1 CONECT N2 3 C2 1HN2 2HN2 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 1H7 2H7 3H7 CONECT C8 4 C5 1H8 2H8 3H8 CONECT H3 1 C3 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 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 1H26 2H26 CONECT C28 4 C26 C29 1H28 2H28 CONECT C29 4 C28 N2 C8 H29 CONECT N2 3 C29 S1 H2 CONECT S1 4 N2 C3 O1 O2 CONECT C3 4 S1 1H3C 2H3C 3H3C 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 1H1C 2H1C 3H1C CONECT C17 4 C27 1H17 2H17 3H17 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 1H9C 2H9C CONECT N4 3 C9 C11 C12 CONECT C11 4 N4 C13 1H11 2H11 CONECT C13 4 C11 C14 1H13 2H13 CONECT C14 4 C13 C12 1H14 2H14 CONECT C12 4 N4 C14 1H12 2H12 CONECT O51 2 C30 HO' CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H8 1 C8 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H29 1 C29 CONECT H2 1 N2 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 3H3C 1 C3 CONECT H7 1 C7 CONECT H27 1 C27 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 3H1C 1 C1 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT H6 1 C6 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 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} HETNAM 3 151 PYRROLIDIN-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 1H2 2H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 N5 1H4 2H4 CONECT N5 4 C4 C5A C5B C5C CONECT C5A 4 N5 1H5A 2H5A 3H5A CONECT C5B 4 N5 1H5B 2H5B 3H5B CONECT C5C 4 N5 1H5C 2H5C 3H5C CONECT H1B 1 O1B CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 3H5A 1 C5A CONECT 1H5B 1 C5B CONECT 2H5B 1 C5B CONECT 3H5B 1 C5B CONECT 1H5C 1 C5C CONECT 2H5C 1 C5C CONECT 3H5C 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 1H16 2H16 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 1H23 2H23 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 1H16 1 C16 CONECT 2H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 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- HETNAM 2 153 BENZYL)-AMINO]-3-PHENYL-PROPIONIC ACID FORMUL 153 C24 H18 N1 O3 CL2 F3 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 1H16 2H16 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 1H23 2H23 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 1H16 1 C16 CONECT 2H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 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- HETNAM 2 154 DICHLORO-BENZOYL)-AMINO]-3-PHENYL-PROPIONIC ACID FORMUL 154 C29 H21 N1 O4 CL2 S1 RESIDUE 155 53 CONECT N18 2 H18 C17 CONECT C17 3 N18 N19 C12 CONECT N19 3 C17 1H19 2H19 CONECT C12 3 C17 C13 C11 CONECT C13 3 C12 H13 C4 CONECT C4 3 C13 C5 C3 CONECT C5 3 C4 H5 C6 CONECT C6 3 C5 H6 C1 CONECT C1 3 C6 C2 C20 CONECT C2 3 C1 H2 C3 CONECT C3 3 C4 C2 C10 CONECT C10 3 C3 H10 C11 CONECT C11 3 C12 C10 H11 CONECT C20 3 C1 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 H22 C23 CONECT C23 3 N22 C28 C24 CONECT C28 3 C23 H28 C27 CONECT C27 3 C28 C26 C35 CONECT C26 3 C27 C25 C32 CONECT C25 3 C26 H25 C24 CONECT C24 3 C23 C25 H24 CONECT C32 4 C26 1H32 2H32 C33 CONECT C33 4 C32 1H33 2H33 N34 CONECT N34 2 C33 C35 CONECT C35 3 C27 N34 C40 CONECT C40 4 C35 H40 C41 C45 CONECT C41 4 C40 1H41 2H41 3H41 CONECT C45 4 C40 1H45 2H45 3H45 CONECT H18 1 N18 CONECT 1H19 1 N19 CONECT 2H19 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 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 1 C45 END HET 155 53 HETSYN 155 6-[N-(1-ISOPROPYL-3,4-DIHYDRO-7-ISOQUINOLINYL) HETSYN 2 155 CARBAMYL]-2-NAPHTHALENECARBOXAMIDINE HETNAM 155 6-[(Z)-AMINO(IMINO)METHYL]-N-(1-ISOPROPYL-3,4- HETNAM 2 155 DIHYDROISOQUINOLIN-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 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 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 1H21 2H21 3H21 CONECT C22 4 C14 1H22 2H22 3H22 CONECT C23 4 C17 1H23 2H23 3H23 CONECT C24 4 C17 1H24 2H24 3H24 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O3 1 C10 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H19 1 C19 CONECT H20 1 C20 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 END HET 156 53 HETNAM 156 4-[3-OXO-3-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO- HETNAM 2 156 NAPHTHALEN-2-YL)-PROPENYL]-BENZOIC ACID FORMUL 156 C24 H26 O3 RESIDUE 157 38 CONECT C1 4 C2 C16 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 3 C4 N6 N7 CONECT N6 3 C5 1HN6 2HN6 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 1H11 2H11 CONECT C12 4 C10 C11 1H12 2H12 CONECT C13 4 O9 C10 C14 H13 CONECT C14 4 C11 C13 1H14 2H14 CONECT C16 4 C1 C10 C15 H16 CONECT C15 3 O8 C16 H15 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT HN7 1 N7 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 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 1H6 2H6 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 1H1 2H1 3H1 CONECT C9 4 C3 C10 1H9 2H9 CONECT C10 3 C9 O11 O12 CONECT O11 1 C10 CONECT O12 2 C10 H12 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H3 1 C3 CONECT H12 1 O12 CONECT H4 1 N4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H7 1 S7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 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 1H5 2H5 CONECT C4 4 C5 S1 1H4 2H4 CONECT S1 2 C4 HS1 CONECT HS1 1 S1 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H1 1 N1 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HO3 1 O3 CONECT HO5 1 O5 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 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 N22 1H21 2H21 CONECT N22 3 C21 C23 C27 CONECT C23 4 N22 C24 1H23 2H23 CONECT C24 4 C23 N25 1H24 2H24 CONECT N25 3 C24 C28 C26 CONECT C28 4 N25 C35 1H28 2H28 CONECT C35 4 C28 C36 1H35 2H35 CONECT C36 4 C35 N37 1H36 2H36 CONECT N37 3 C36 1H37 2H37 CONECT C26 4 N25 C27 1H26 2H26 CONECT C27 4 N22 C26 1H27 2H27 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 1H6 2H6 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H18 1 N18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 N37 CONECT 2H37 1 N37 END HET 15B 74 HETNAM 15B N-{3-[4-(3-AMINO-PROPYL)-PIPERAZIN-1-YL]-PROPYL}-3- HETNAM 2 15B NITRO-5-(GALACTOPYRANOSYL)-BETA-BENZAMIDE FORMUL 15B C23 H37 N5 O9 RESIDUE 15M 67 CONECT C1 3 N O1 C2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 C12 H8 CONECT C9 4 C8 O9 C10 H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 O11 C12 H11 CONECT C12 4 C8 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 O15 C16 H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 3 C17 C23 C19 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 1H24 2H24 3H24 CONECT C25 4 C24 N 1H25 2H25 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 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT HN 1 N CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 C11 CONECT H1 1 O11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H2 1 O15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 END HET 15M 67 HETSYN 15M BIMATOPROST HETNAM 15M (5Z)-7-{(1R,2R,3R,5S)-3,5-DIHYDROXY-2-[(1E,3S)-3- HETNAM 2 15M HYDROXY-5-PHENYLPENT-1-ENYL]CYCLOPENTYL}-N-ETHYLHEPT- HETNAM 3 15M 5-ENAMIDE 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 1H10 2H10 CONECT O5 2 C10 C11 CONECT C11 4 O5 C12 1H11 2H11 CONECT C12 4 C11 O6 1H12 2H12 CONECT O6 2 C12 C13 CONECT C13 4 O6 C14 1H13 2H13 CONECT C14 4 C13 O7 1H14 2H14 CONECT O7 2 C14 C15 CONECT C15 4 O7 C16 1H15 2H15 CONECT C16 4 C15 O8 1H16 2H16 CONECT O8 2 C16 C17 CONECT C17 4 O8 C18 1H17 2H17 CONECT C18 4 C17 O9 1H18 2H18 CONECT O9 2 C18 C19 CONECT C19 4 O9 C20 1H19 2H19 CONECT C20 4 C19 O10 1H20 2H20 CONECT O10 2 C20 C21 CONECT C21 4 O10 C22 1H21 2H21 CONECT C22 4 C21 O11 1H22 2H22 CONECT O11 2 C22 C23 CONECT C23 4 O11 C24 1H23 2H23 CONECT C24 4 C23 O12 1H24 2H24 CONECT O12 2 C24 C25 CONECT C25 4 O12 C26 1H25 2H25 CONECT C26 4 C25 O13 1H26 2H26 CONECT O13 2 C26 C27 CONECT C27 4 O13 C28 1H27 2H27 CONECT C28 4 C27 O14 1H28 2H28 CONECT O14 2 C28 C29 CONECT C29 4 O14 C30 1H29 2H29 CONECT C30 4 C29 O15 1H30 2H30 CONECT O15 2 C30 C31 CONECT C31 4 O15 C32 1H31 2H31 CONECT C32 4 C31 O16 1H32 2H32 CONECT O16 2 C32 C33 CONECT C33 4 O16 C34 1H33 2H33 CONECT C34 4 C33 O17 1H34 2H34 CONECT O17 2 C34 C35 CONECT C35 4 O17 C36 1H35 2H35 CONECT C36 4 C35 O18 1H36 2H36 CONECT O18 2 C36 C37 CONECT C37 4 O18 C38 1H37 2H37 CONECT C38 4 C37 O19 1H38 2H38 CONECT O19 2 C38 C39 CONECT C39 4 O19 C40 1H39 2H39 CONECT C40 4 C39 O20 1H40 2H40 CONECT O20 2 C40 C41 CONECT C41 4 O20 C42 1H41 2H41 CONECT C42 4 C41 O21 1H42 2H42 CONECT O21 2 C42 C43 CONECT C43 4 O21 C44 1H43 2H43 CONECT C44 4 C43 O22 1H44 2H44 CONECT O22 2 C44 C45 CONECT C45 4 O22 C46 1H45 2H45 CONECT C46 4 C45 O23 1H46 2H46 CONECT O23 2 C46 C47 CONECT C47 4 O23 C48 1H47 2H47 CONECT C48 4 C47 O24 1H48 2H48 CONECT O24 2 C48 C49 CONECT C49 4 O24 C50 1H49 2H49 CONECT C50 4 C49 O25 1H50 2H50 CONECT O25 2 C50 C51 CONECT C51 4 O25 C52 1H51 2H51 CONECT C52 4 C51 O26 1H52 2H52 CONECT O26 2 C52 C53 CONECT C53 4 O26 C54 1H53 2H53 CONECT C54 4 C53 O27 1H54 2H54 CONECT O27 2 C54 C55 CONECT C55 4 O27 C56 1H55 2H55 CONECT C56 4 C55 O28 1H56 2H56 CONECT O28 2 C56 C57 CONECT C57 4 O28 C58 1H57 2H57 CONECT C58 4 C57 O29 1H58 2H58 CONECT O29 2 C58 C59 CONECT C59 4 O29 C60 1H59 2H59 CONECT C60 4 C59 O30 1H60 2H60 CONECT O30 2 C60 C61 CONECT C61 4 O30 C62 1H61 2H61 CONECT C62 4 C61 O31 1H62 2H62 CONECT O31 2 C62 C63 CONECT C63 4 O31 C64 1H63 2H63 CONECT C64 4 C63 O32 1H64 2H64 CONECT O32 2 C64 C65 CONECT C65 4 O32 C66 1H65 2H65 CONECT C66 4 C65 O33 1H66 2H66 CONECT O33 2 C66 C67 CONECT C67 4 O33 C68 1H67 2H67 CONECT C68 4 C67 O34 1H68 2H68 CONECT O34 2 C68 CM CONECT CM 4 O34 1HCM 2HCM 3HCM 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 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 1H54 1 C54 CONECT 2H54 1 C54 CONECT 1H55 1 C55 CONECT 2H55 1 C55 CONECT 1H56 1 C56 CONECT 2H56 1 C56 CONECT 1H57 1 C57 CONECT 2H57 1 C57 CONECT 1H58 1 C58 CONECT 2H58 1 C58 CONECT 1H59 1 C59 CONECT 2H59 1 C59 CONECT 1H60 1 C60 CONECT 2H60 1 C60 CONECT 1H61 1 C61 CONECT 2H61 1 C61 CONECT 1H62 1 C62 CONECT 2H62 1 C62 CONECT 1H63 1 C63 CONECT 2H63 1 C63 CONECT 1H64 1 C64 CONECT 2H64 1 C64 CONECT 1H65 1 C65 CONECT 2H65 1 C65 CONECT 1H66 1 C66 CONECT 2H66 1 C66 CONECT 1H67 1 C67 CONECT 2H67 1 C67 CONECT 1H68 1 C68 CONECT 2H68 1 C68 CONECT 1HCM 1 CM CONECT 2HCM 1 CM CONECT 3HCM 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 1H25 2H25 3H25 CONECT C22 3 C21 C23 H22 CONECT C23 3 C19 C22 H23 CONECT N17 3 C18 C16 H17 CONECT C16 4 N17 C15 1H16 2H16 CONECT C15 4 C16 S14 1H15 2H15 CONECT S14 2 C15 S13 CONECT S13 2 S14 C12 CONECT C12 4 S13 C8 1H12 2H12 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 1H1 2H1 3H1 CONECT C29 4 C3 C30 1H29 2H29 CONECT C30 3 C29 O31 O32 CONECT O31 2 C30 H31 CONECT O32 1 C30 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H3 1 C3 CONECT H4 1 N4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 N17 CONECT H22 1 C22 CONECT H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT H31 1 O31 END HET 160 59 HETNAM 160 3-(3-{2-[(5-METHANESULFONYL-THIOPHENE-2-CARBONYL)- HETNAM 2 160 AMINO]-ETHYLDISULFANYLMETHYL}- BENZENESULFONYLAMINO)- HETNAM 3 160 4-OXO-PENTANOIC ACID FORMUL 160 C20 H24 N2 O8 S5 RESIDUE 161 52 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 3 C1 O24 C3 CONECT O24 1 C2 CONECT C3 4 C2 C25 N4 H3 CONECT C25 4 C3 C26 1H25 2H25 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 1H12 2H12 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H3 1 C3 CONECT H4 1 N4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 N13 CONECT H16 1 C16 CONECT H32 1 O32 CONECT H23 1 O23 CONECT H19 1 C19 CONECT H20 1 C20 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H28 1 O28 END HET 161 52 HETNAM 161 5-[4-(1-CARBOXYMETHYL-2-OXO-PROPYLCARBAMOYL)- HETNAM 2 161 BENZYLSULFAMOYL]-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 1H1 2H1 CONECT C1 3 C N2 C4 CONECT N2 3 C1 C2 C3 CONECT C2 4 N2 1H2 2H2 3H2 CONECT C3 3 N2 C5 H3 CONECT C4 3 C1 C5 H4 CONECT C5 3 C3 C4 C6 CONECT C6 4 C5 N3 1H6 2H6 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 1H14 2H14 CONECT C15 4 C14 C16 C20 H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C15 C19 1H20 2H20 CONECT N5 3 C13 C21 H5 CONECT C21 4 N5 C22 1H21 2H21 CONECT C22 3 C21 O2 O3 CONECT O2 2 C22 HO2 CONECT O3 1 C22 CONECT H 1 N CONECT 1H1 1 N1 CONECT 2H1 1 N1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HN3 1 N3 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H5 1 N5 CONECT 1H21 1 C21 CONECT 2H21 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- HETNAM 3 162 ETHYLAMINO)-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 1H1 2H1 CONECT C1 3 C N2 C3 CONECT N2 3 C1 C2 C5 CONECT C2 4 N2 1H2 2H2 3H2 CONECT C3 3 C1 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 N2 C4 C6 CONECT C6 4 C5 N3 1H6 2H6 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 1H14 2H14 CONECT C15 4 C14 C16 C20 H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C15 C19 1H20 2H20 CONECT N5 3 C13 C21 H5 CONECT C21 4 N5 C22 1H21 2H21 CONECT C22 3 C21 O2 O3 CONECT O2 2 C22 HO2 CONECT O3 1 C22 CONECT H 1 N CONECT 1H1 1 N1 CONECT 2H1 1 N1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HN3 1 N3 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H5 1 N5 CONECT 1H21 1 C21 CONECT 2H21 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- HETNAM 3 163 ETHYLAMINO)-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 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 3 C10 O5 O4 CONECT O5 2 C11 HO5 CONECT O4 1 C11 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO9 1 O9 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT HO5 1 O5 END HET 164 29 HETNAM 164 2-(3-CARBOXYPROPIONYL)-6-HYDROXY-CYCLOHEXA-2,4-DIENE HETNAM 2 164 CARBOXYLIC ACID FORMUL 164 C11 H12 O6 RESIDUE 165 74 CONECT N19 3 C23 C18 C20 CONECT C23 4 N19 C24 H23 C22 CONECT C22 4 C23 C21 1H22 2H22 CONECT C21 4 C22 C20 1H21 2H21 CONECT C20 4 N19 C21 1H20 2H20 CONECT C24 3 C23 N25 O39 CONECT O39 1 C24 CONECT N25 3 C24 C26 H25 CONECT C26 3 N25 C27 C31 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 1H35 2H35 CONECT N32 2 C33 C29 CONECT C29 3 C30 N32 C28 CONECT C28 3 C29 H28 C27 CONECT C27 3 C26 C28 H27 CONECT C18 3 N19 O38 C10 CONECT O38 1 C18 CONECT C10 4 C18 H10 N9 C11 CONECT N9 3 C10 HN9 S8 CONECT S8 4 N9 O36 O37 C7 CONECT O36 1 S8 CONECT O37 1 S8 CONECT C7 4 S8 1H7 2H7 C5 CONECT C5 3 C7 C4 C6 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 1H11 2H11 C12 CONECT C12 4 C11 H12 C13 C17 CONECT C13 4 C12 1H13 2H13 C14 CONECT C14 4 C13 1H14 2H14 C15 CONECT C15 4 C14 1H15 2H15 C16 CONECT C16 4 C15 1H16 2H16 C17 CONECT C17 4 C12 C16 1H17 2H17 CONECT 1H35 1 N35 CONECT 2H35 1 N35 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H25 1 N25 CONECT H23 1 C23 CONECT H10 1 C10 CONECT HN9 1 N9 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H31 1 C31 END HET 165 74 HETNAM 165 N-(BENZYLSULFONYL)-3-CYCLOHEXYLALANYL-N-(2-AMINO-1,3- HETNAM 2 165 BENZOTHIAZOL-6-YL)PROLINAMIDE FORMUL 165 C28 H35 N5 O4 S2 RESIDUE 166 54 CONECT C1 4 C2 C16 2H1 1H1 CONECT C2 4 C1 C3 2H2 1H2 CONECT C3 4 C2 C4 2H3 1H3 CONECT C4 4 C3 C5 2H4 1H4 CONECT C5 3 C4 N6 N7 CONECT N6 3 C5 2H6 1H6 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 2H14 1H14 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 2H1 1 C1 CONECT 1H1 1 C1 CONECT 2H2 1 C2 CONECT 1H2 1 C2 CONECT 2H3 1 C3 CONECT 1H3 1 C3 CONECT 2H4 1 C4 CONECT 1H4 1 C4 CONECT H9 1 O9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT 2H14 1 C14 CONECT 1H14 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 H8A 1 O8A CONECT H54 1 O54 CONECT H16 1 C16 CONECT 2H6 1 N6 CONECT 1H6 1 N6 CONECT HN7 1 N7 END HET 166 54 HETSYN 166 GR166081 HETNAM 166 6-CARBAMIMIDOYL-2-[2-HYDROXY-6-(4-HYDROXY-PHENYL)- HETNAM 2 166 INDAN-1-YL]-HEXANOIC ACID FORMUL 166 C22 H26 N2 O4 RESIDUE 167 57 CONECT C1 4 C2 C16 2H1 1H1 CONECT C2 4 C1 C3 2H2 1H2 CONECT C3 4 C2 C4 2H3 1H3 CONECT C4 4 C3 C5 2H4 1H4 CONECT C5 3 C4 N6 N7 CONECT N6 3 C5 2H6 1H6 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 2H14 1H14 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 3H53 2H53 1H53 CONECT O54 2 C45 C53 CONECT C16 4 C1 C10 C15 H16 CONECT C15 3 O8 O8A C16 CONECT 2H1 1 C1 CONECT 1H1 1 C1 CONECT 2H2 1 C2 CONECT 1H2 1 C2 CONECT 2H3 1 C3 CONECT 1H3 1 C3 CONECT 2H4 1 C4 CONECT 1H4 1 C4 CONECT H8 1 O8A CONECT H9 1 O9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT 2H14 1 C14 CONECT 1H14 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 3H53 1 C53 CONECT 2H53 1 C53 CONECT 1H53 1 C53 CONECT H16 1 C16 CONECT 2H6 1 N6 CONECT 1H6 1 N6 CONECT HN7 1 N7 END HET 167 57 HETSYN 167 GR167088 HETNAM 167 6-CARBAMIMIDOYL-2-[2-HYDROXY-5-(3-METHOXY-PHENYL)- HETNAM 2 167 INDAN-1-YL]-HEXANOIC ACID FORMUL 167 C23 H28 N2 O4 RESIDUE 168 59 CONECT C2 4 C1 1H2 2H2 3H2 CONECT C1 3 C2 O1 OP1 CONECT O1 1 C1 CONECT OP1 2 C1 CP2 CONECT CP2 4 OP1 CP3 1HP2 2HP2 CONECT CP3 4 CP2 NP4 1HP3 2HP3 CONECT NP4 3 CP3 CP5 HP4 CONECT CP5 3 NP4 OP5 CP6 CONECT OP5 1 CP5 CONECT CP6 4 CP5 CP7 1HP6 2HP6 CONECT CP7 4 CP6 NP8 1HP7 2HP7 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 0HPA CONECT CPB 4 CPA CPD CPE CPC CONECT CPD 4 CPB 1HPD 2HPD 3HPD CONECT CPE 4 CPB 1HPE 2HPE 3HPE CONECT CPC 4 CPB OA6 1HPC 2HPC 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 1HT3 2HT3 3HT3 CONECT CT4 4 CT2 1HT4 2HT4 3HT4 CONECT CT5 4 CT2 1HT5 2HT5 3HT5 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT 1HP2 1 CP2 CONECT 2HP2 1 CP2 CONECT 1HP3 1 CP3 CONECT 2HP3 1 CP3 CONECT HP4 1 NP4 CONECT 1HP6 1 CP6 CONECT 2HP6 1 CP6 CONECT 1HP7 1 CP7 CONECT 2HP7 1 CP7 CONECT HP8 1 NP8 CONECT HPA 1 CPA CONECT 0HPA 1 OPA CONECT 1HPD 1 CPD CONECT 2HPD 1 CPD CONECT 3HPD 1 CPD CONECT 1HPE 1 CPE CONECT 2HPE 1 CPE CONECT 3HPE 1 CPE CONECT 1HPC 1 CPC CONECT 2HPC 1 CPC CONECT 1HT3 1 CT3 CONECT 2HT3 1 CT3 CONECT 3HT3 1 CT3 CONECT 1HT4 1 CT4 CONECT 2HT4 1 CT4 CONECT 3HT4 1 CT4 CONECT 1HT5 1 CT5 CONECT 2HT5 1 CT5 CONECT 3HT5 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 1H1 2H1 3H1 CONECT C2 4 C1 C3 C4 N7 CONECT C3 4 C2 1H3 2H3 3H3 CONECT C4 4 C2 1H4 2H4 3H4 CONECT N1 3 C5 C7 C18 CONECT C5 4 N1 C6 1H5 2H5 CONECT C6 4 C5 N2 1H6 2H6 CONECT C7 4 N1 C8 1H7 2H7 CONECT C8 4 C7 N2 1H8 2H8 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 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 N4 1H15 2H15 CONECT N4 3 C15 C16 HN4 CONECT C16 3 N4 N5 N6 CONECT N5 3 C16 1HN5 5HN5 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT HN7 1 N7 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT HN3 1 N3 CONECT HO3 1 O3 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H11 1 C11 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT HN4 1 N4 CONECT HN6 1 N6 CONECT 1HN5 1 N5 CONECT 5HN5 1 N5 END HET 169 63 HETNAM 169 1-(4-TERT-BUTYLCARBAMOYL-PIPERAZINE-1-CARBONYL)-3-(3- HETNAM 2 169 GUANIDINO-PROPYL)-4-OXO-AZETIDINE-2-CARBOXYLIC ACID FORMUL 169 C18 H33 N7 O5 RESIDUE 16A 62 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 N1 1H16 2H16 CONECT N1 4 C16 C17 C18 C19 CONECT C17 4 N1 1H17 2H17 3H17 CONECT C18 4 N1 1H18 2H18 3H18 CONECT C19 4 N1 1H19 2H19 3H19 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 END HET 16A 62 HETNAM 16A CETYL-TRIMETHYL-AMMONIUM FORMUL 16A C19 H42 N1 1+ RESIDUE 16D 24 CONECT N1 31HN1 2HN1 C1 CONECT C1 4 N1 1H1 2H1 C2 CONECT C2 4 C1 1H2 2H2 C3 CONECT C3 4 C2 1H3 2H3 C4 CONECT C4 4 C3 1H4 2H4 C5 CONECT C5 4 C4 1H5 2H5 C6 CONECT C6 4 C5 1H6 2H6 N2 CONECT N2 3 C6 1HN2 2HN2 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1HN2 1 N2 CONECT 2HN2 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 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 1H6 2H6 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 1H8 2H8 3H8 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 2HOP CONECT O3P 2 P 3HOP CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT HN2 1 N2 CONECT HO1 1 O1 CONECT HO4 1 O4 CONECT HO3 1 O3 END HET 16G 35 HETSYN 16G 16G HETNAM 16G N-ACETYL-D-GLUCOSAMINE-6-PHOSPHATE FORMUL 16G C8 H16 N1 O9 P1 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 1H1 2H1 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 1H33 2H33 CONECT C34 3 C33 N37 O38 CONECT N37 3 C34 C39 H37 CONECT O38 1 C34 CONECT C39 4 N37 C40 1H39 2H39 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT HN1 1 N18 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H25 1 C25 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT H37 1 N37 CONECT 1H39 1 C39 CONECT 2H39 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) HETNAM 2 170 ETHYL]AMINO}-2-OXOPYRAZIN-1(2H)-YL]-N-[5-CHLORO-2-(1H- HETNAM 3 170 TETRAZOL-1-YL)BENZYL]ACETAMIDE FORMUL 170 C21 H17 N9 O3 CL2 F2 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 1H1 2H1 CONECT C2 4 C1 S 1H2 2H2 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 H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HN 1 N CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HO 1 O3 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 1H14 2H14 CONECT O17 2 C1 H17 CONECT 1H14 1 N14 CONECT 2H14 1 N14 CONECT H12 1 N12 CONECT HC5 1 C5 CONECT HC2 1 C2 CONECT HC6 1 C6 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 H1D 1 C1D CONECT H2D 1 C2D CONECT H1E 1 C1E CONECT H2E 1 C2E CONECT H3 1 C3 CONECT HOX 1 O1B 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 3CL4 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 HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 END HET 174 15 HETNAM 174 4-CHLORO-BENZOIC ACID FORMUL 174 C7 H5 O2 CL1 RESIDUE 175 31 CONECT N 3 C0 H HN2 CONECT C0 4 N C2 CB HC0 CONECT C2 4 C0 N2 N0 H2 CONECT CB 4 C0 1HB 2HB 3HB CONECT N2 3 C2 C3 2HN CONECT C3 4 N2 C5 C4 H3 CONECT C5 3 C3 O6 N0 CONECT O6 1 C5 CONECT C4 4 C3 N5 1H4 2H4 CONECT N0 3 C2 C5 CA CONECT CA 4 N0 C 1HA 2HA CONECT N5 3 C4 1HN5 2HN5 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 2HN 1 N2 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1HN5 1 N5 CONECT 2HN5 1 N5 CONECT H2 1 C2 CONECT HC0 1 C0 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 3HB 1 CB CONECT H 1 N CONECT HN2 1 N 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 1HN0 2HN0 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 1HD 2HD CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CD CB 1HG 2HG CONECT C 3 CA O N' CONECT O 1 C CONECT N' 3 C CA' HN' CONECT CA' 4 N' CB' 1HA1 2HA1 CONECT CB' 3 CA' CG' CG* CONECT CG' 3 CB' CD' CL1 CONECT CD' 3 CG' CE' HD' CONECT CE' 3 CD' CD* HE' CONECT CD* 3 CE' CG* CL2 CONECT CG* 3 CB' CD* HG* CONECT CL1 1 CG' CONECT CL2 1 CD* CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT HN' 1 N' CONECT 1HA1 1 CA' CONECT 2HA1 1 CA' CONECT HD' 1 CD' CONECT HE' 1 CE' CONECT HG* 1 CG* CONECT 1HN0 1 N0 CONECT 2HN0 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 END HET 176 61 HETNAM 176 1-(2-AMINO-3,3-DIPHENYL-PROPIONYL)-PYRROLIDINE-3- HETNAM 2 176 CARBOXYLIC ACID 2,5-DICHLORO-BENZYLAMIDE FORMUL 176 C27 H27 N3 O2 CL2 RESIDUE 177 68 CONECT CB0 4 CG1 CG2 CA0 HB0 CONECT CG1 4 CB0 CD1 1HG1 2HG1 CONECT CG2 4 CB0 CD2 1HG2 2HG2 CONECT CD1 4 CG1 CE0 1HD1 2HD1 CONECT CD2 4 CG2 CE0 1HD2 2HD2 CONECT CE0 4 CD1 CD2 1HE0 2HE0 CONECT C0 3 O0 CA0 N CONECT O0 1 C0 CONECT N0 3 CA0 1H0 2H0 CONECT CA0 4 CB0 C0 N0 HA0 CONECT N 3 C0 CD CA CONECT CD 4 N CG 1HD 2HD CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CD CB 1HG 2HG CONECT C 3 CA O N' CONECT O 1 C CONECT N' 3 C CA' H' CONECT CA' 4 N' CB' 1HA' 2HA' CONECT CB' 3 CA' CG' CG* CONECT CG' 3 CB' CD' OL CONECT CD' 3 CG' CE' HD' CONECT CE' 3 CD' CD* HE' CONECT CD* 3 CE' CG* CL CONECT CG* 3 CB' CD* HG* CONECT CL 1 CD* CONECT OL 2 CG' CF CONECT CF 4 OL CH 1HF 2HF CONECT CH 3 CF OH N2 CONECT OH 1 CH CONECT N2 3 CH CM HN2 CONECT CM 4 N2 CN 1HM 2HM CONECT CN 4 CM 1HN 2HN 3HN CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT HA0 1 CA0 CONECT 1H0 1 N0 CONECT 2H0 1 N0 CONECT HB0 1 CB0 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 1HE0 1 CE0 CONECT 2HE0 1 CE0 CONECT H' 1 N' CONECT 1HA' 1 CA' CONECT 2HA' 1 CA' CONECT HG* 1 CG* CONECT HE' 1 CE' CONECT HD' 1 CD' CONECT 1HF 1 CF CONECT 2HF 1 CF CONECT HN2 1 N2 CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 1HN 1 CN CONECT 2HN 1 CN CONECT 3HN 1 CN END HET 177 68 HETNAM 177 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3- HETNAM 2 177 CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)- HETNAM 3 177 BENZYLAMIDE FORMUL 177 C24 H35 N4 O4 CL1 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 1H2B 2H2B 3H2B CONECT C2G 4 C2A 1H2G 2H2G 3H2G 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 1H2Y 2H2Y 3H2Y CONECT C2Z 4 C2X 1H2Z 2H2Z 3H2Z 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 H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2A 1 C2A CONECT 1H2B 1 C2B CONECT 2H2B 1 C2B CONECT 3H2B 1 C2B CONECT 1H2G 1 C2G CONECT 2H2G 1 C2G CONECT 3H2G 1 C2G CONECT HO' 1 O' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H2X 1 C2X CONECT 1H2Y 1 C2Y CONECT 2H2Y 1 C2Y CONECT 3H2Y 1 C2Y CONECT 1H2Z 1 C2Z CONECT 2H2Z 1 C2Z CONECT 3H2Z 1 C2Z 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 C3 1H2 2H2 C1 CONECT C4 3 C5 H4 C3 CONECT C7 4 C6 C8 1H7 2H7 CONECT C6 4 C7 C5 1H6 2H6 CONECT C9 3 C8 C11 C10 CONECT C11 3 C9 H11 C12 CONECT C1 4 C2 C10 1H1 2H1 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 H12 C13 CONECT C13 4 C12 C17 C14 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C13 C16 O17 C20 CONECT C18 4 C13 1H18 2H18 C22 CONECT C22 4 C18 1H22 2H22 3H22 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C20 4 C17 C21 1H20 2H20 CONECT O3 1 C3 CONECT O17 2 C17 H17 CONECT H17 1 O17 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H14 1 C14 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT H4 1 C4 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 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 1HAR 2HAR 3HAR CONECT CAB 4 CAR CAP CAA CAD CONECT CAP 4 CAB CAJ 1HAP 2HAP CONECT CAJ 4 CAP CAF 1HAJ 2HAJ 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 1HAQ 2HAQ CONECT CAC 4 CAQ CAA 1HAC 2HAC CONECT CAA 4 CAB CAC OAU CAS CONECT CAS 4 CAA 1HAS 2HAS 3HAS CONECT OAU 2 CAA HAU CONECT 1HAR 1 CAR CONECT 2HAR 1 CAR CONECT 3HAR 1 CAR CONECT 1HAP 1 CAP CONECT 2HAP 1 CAP CONECT 1HAJ 1 CAJ CONECT 2HAJ 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 1HAQ 1 CAQ CONECT 2HAQ 1 CAQ CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 1HAS 1 CAS CONECT 2HAS 1 CAS CONECT 3HAS 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 1H3 2H3 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 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 C16 H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 N2 1H14 2H14 CONECT N2 3 C14 C15 HN2 CONECT C15 4 N2 C16 1H15 2H15 CONECT C16 4 C12 C15 1H16 2H16 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 HN3 1 N3 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT HN2 1 N2 END HET 180 60 HETSYN 180 MERCK L739758 HETNAM 180 2-(S)-[N-(3-PYRIDYLSULFONYL)AMINO]-3-[[2-CARBONYL-5- HETNAM 2 180 [2-(PIPERIDIN-4-YL)ETHYL]-THIENO[2,3-B]THIOPHENEYL] HETNAM 3 180 AMINO]-PROPIONIC ACID FORMUL 180 C22 H26 N4 O5 S3 RESIDUE 181 34 CONECT OAC 2 CAJ HAC CONECT CAJ 4 OAC CAK 1HAJ 2HAJ CONECT CAK 4 CAJ OAN 1HAK 2HAK CONECT OAN 2 CAK CAL CONECT CAL 4 OAN NAT 1HAL 2HAL 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 1HAJ 1 CAJ CONECT 2HAJ 1 CAJ CONECT 1HAK 1 CAK CONECT 2HAK 1 CAK CONECT 1HAL 1 CAL CONECT 2HAL 1 CAL CONECT HAI 1 CAI CONECT HAM 1 NAM CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAH 1 CAH END HET 181 34 HETNAM 181 1-((2-HYDROXYETHOXY)METHYL)-5-(PHENYLTHIO)PYRIMIDINE- HETNAM 2 181 2,4(1H,3H)-DIONE FORMUL 181 C13 H14 N2 O4 S1 RESIDUE 182 34 CONECT OAC 2 CAJ HAC CONECT CAJ 4 OAC CAK 1HAJ 2HAJ CONECT CAK 4 CAJ OAN 1HAK 2HAK CONECT OAN 2 CAK CAL CONECT CAL 4 OAN NAT 1HAL 2HAL 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 3SE 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 1HAJ 1 CAJ CONECT 2HAJ 1 CAJ CONECT 1HAK 1 CAK CONECT 2HAK 1 CAK CONECT 1HAL 1 CAL CONECT 2HAL 1 CAL CONECT HAI 1 CAI CONECT HAM 1 NAM CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAH 1 CAH END HET 182 34 HETNAM 182 1-((2-HYDROXYETHOXY)METHYL)-5-(PHENYLSELANYL) HETNAM 2 182 PYRIMIDINE-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 1HAN 2HAN CONECT CAO 4 CAN OAT 1HAO 2HAO CONECT OAT 2 CAO CAR CONECT CAR 4 OAT NBC 1HAR 2HAR 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 1HAQ 2HAQ 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 1HAP 2HAP 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 1HAN 1 CAN CONECT 2HAN 1 CAN CONECT 1HAO 1 CAO CONECT 2HAO 1 CAO CONECT 1HAR 1 CAR CONECT 2HAR 1 CAR CONECT 1HAQ 1 CAQ CONECT 2HAQ 1 CAQ CONECT 1HAP 1 CAP CONECT 2HAP 1 CAP CONECT HAS 1 NAS CONECT HAY 1 CAY CONECT HAH 1 CAH CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAJ 1 CAJ END HET 183 50 HETNAM 183 1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL) HETNAM 2 183 PYRIMIDINE-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 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 C25 C26 CONECT C20 3 C15 C19 C21 CONECT C23 4 C16 1H23 2H23 3H23 CONECT C24 4 C16 1H24 2H24 3H24 CONECT C25 4 C19 1H25 2H25 3H25 CONECT C26 4 C19 1H26 2H26 3H26 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 HO2 1 O2 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H12 1 C12 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 END HET 184 57 HETSYN 184 BMS184394 HETNAM 184 6-[HYDROXY-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO- HETNAM 2 184 NAPHTALEN-2-YL)-METHYL]-NAPHTALENE-2-CARBOXYLIC ACID FORMUL 184 C26 H28 O3 RESIDUE 185 45 CONECT C1 3 O17 C6 C2 CONECT O17 2 C1 C13 CONECT C2 3 C1 C3 C2' CONECT C2' 4 C2 1H2' 2H2' 3H2' 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 1H6' 2H6' 3H6' CONECT C13 3 O17 N12 C14 CONECT N12 2 C13 C11 CONECT C11 3 N12 N16 N5 CONECT N5 3 C11 HN5 C21 CONECT N16 2 C11 C15 CONECT C15 3 N16 C18 C14 CONECT C18 4 C15 O18 1H18 2H18 CONECT C14 3 C13 C15 BR CONECT C21 3 N5 C26 C22 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 H18 1 O18 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H5 1 C5 CONECT H3 1 C3 CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 3H2' 1 C2' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 3H6' 1 C6' CONECT HN5 1 N5 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H23 1 C23 CONECT H22 1 C22 END HET 185 45 HETNAM 185 (6-[4-(AMINOMETHYL)-2,6-DIMETHYLPHENOXY]-2-{[4- HETNAM 2 185 (AMINOMETHYL)PHENYL]AMINO}-5-BROMOPYRIMIDIN-4-YL) HETNAM 3 185 METHANOL FORMUL 185 C21 H16 N5 O2 BR1 RESIDUE 186 54 CONECT O34 1 C18 CONECT C18 3 O34 O26 N17 CONECT O26 2 C18 C27 CONECT C27 4 O26 C28 1H27 2H27 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 1H16 2H16 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 1H14 2H14 3H14 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 H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT H11 1 N11 CONECT H13 1 C13 CONECT H17 1 N17 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET 186 54 HETNAM 186 [1-(1-METHYL-4,5-DIOXO-PENT-2-ENYLCARBAMOYL)-2-PHENYL- HETNAM 2 186 ETHYL]-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 1HN4 2HN4 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 HN3 1 N3 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H12 1 C12 CONECT HN5 1 N5 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H15 1 C15 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 HETNAM 3 187 -5-CARBOXAMIDE FORMUL 187 C25 H17 N7 O1 F4 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 4FE3 C15 C17 C18 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 1H13 2H13 CONECT C14 4 N1 C13 C15 H14 CONECT C15 4 S2 N2 C14 H15 CONECT C16 4 S2 C17 1H16 2H16 CONECT C17 4 N2 C16 C19 H17 CONECT C18 4 N2 1H18 2H18 3H18 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 1H13 1 C13 CONECT 2H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 END HET 188 36 HETNAM 188 PYOCHELIN FE(III) FORMUL 188 C14 H14 N2 O3 FE1 S2 1+ 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 1H20 2H20 CONECT C21 4 C20 C25 C22 H21 CONECT C25 4 C21 C26 C24 H25 CONECT C26 4 C25 N27 1H26 2H26 CONECT N27 3 C26 C35 C28 CONECT C35 3 N27 O46 C36 CONECT O46 1 C35 CONECT C36 4 C35 O37 1H36 2H36 CONECT O37 2 C36 C38 CONECT C38 3 O37 C43 C39 CONECT C43 3 C38 C45 C42 CONECT C45 4 C43 1H45 2H45 3H45 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 1H44 2H44 3H44 CONECT C24 4 C25 N23 1H24 2H24 CONECT N23 3 C24 C22 H23 CONECT C22 4 C21 N23 1H22 2H22 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT C16 4 C17 1H16 2H16 3H16 CONECT C17 4 C16 C19 C18 H17 CONECT C19 4 N13 C17 1H19 2H19 CONECT C18 4 C17 1H18 2H18 3H18 CONECT C28 4 N27 C29 1H28 2H28 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 H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H23 1 N23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 1 C45 END HET 189 84 HETNAM 189 N-BENZYL-2-(2,6-DIMETHYLPHENOXY)-N-[((3R,4S)-4-{ HETNAM 2 189 [ISOBUTYL(PHENYLSULFONYL)AMINO]METHYL}PYRROLIDIN-3-YL) HETNAM 3 189 METHYL]ACETAMIDE 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 1H8 2H8 3H8 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 1H7 2H7 3H7 CONECT O9 2 C4 C10 CONECT C10 4 O9 C11 1H10 2H10 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 1H16 2H16 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 1H24 2H24 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 1H26 2H26 CONECT C27 4 C26 C28 C29 H27 CONECT C28 4 C27 1H28 2H28 3H28 CONECT C29 4 C27 1H29 2H29 3H29 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H13 1 N13 CONECT H14 1 C14 CONECT 1H16 1 C16 CONECT 2H16 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 1H24 1 C24 CONECT 2H24 1 C24 CONECT H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 END HET 190 77 HETNAM 190 N-{(1S)-1-(3-BROMOBENZYL)-4-[(4-BROMOPHENYL)SULFONYL]- HETNAM 2 190 6-METHYL-2-OXOHEPTYL}-2-(2,6-DIMETHYLPHENOXY)ACETAMIDE FORMUL 190 C31 H37 N1 O5 BR1 F1 S1 RESIDUE 191 93 CONECT C3 4 C2 1H3 2H3 3H3 CONECT C2 4 C3 C1 1H2 2H2 CONECT C1 3 C2 O1 S4 CONECT O1 1 C1 CONECT S4 2 C1 C5 CONECT C5 4 S4 C6 1H5 2H5 CONECT C6 4 C5 N7 1H6 2H6 CONECT N7 3 C6 C8 H7 CONECT C8 3 N7 O8 C9 CONECT O8 1 C8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 N11 1H10 2H10 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 1H17 2H17 3H17 CONECT C18 4 C16 1H18 2H18 3H18 CONECT C19 4 C16 O20 1H19 2H19 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* 1H5* 2H5* 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* 2HO* 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 1H41 2H41 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H7 1 N7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 N11 CONECT H14 1 C14 CONECT H15 1 O15 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H22 1 O22 CONECT H27 1 O27 CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT H32 1 O32 CONECT H33 1 O33 CONECT H38 1 C38 CONECT H30 1 C30 CONECT 1H41 1 N41 CONECT 2H41 1 N41 CONECT H39 1 N39 END HET 191 93 HETNAM 191 PROPIONYL COENZYME A FORMUL 191 C24 H41 N7 O17 P3 S1 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 1HB1 2HB1 CONECT CG 4 CB1 CB2 1HG 2HG CONECT CB2 4 CA CG 1HB2 2HB2 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H 1 N CONECT HN2 1 N CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 1HG 1 CG CONECT 2HG 1 CG END HET 192 17 HETNAM 192 1-AMINOCYCLOBUTANECARBOXLIC ACID FORMUL 192 C5 H9 N1 O2 RESIDUE 193 28 CONECT N 3 H HN2 CA CONECT CA 4 N HA CB C CONECT CB 4 CA 2HB CG 1HB CONECT CG 4 CB 2HG ND 1HG CONECT ND 3 CG HD CE CONECT CE 3 ND OE CZ CONECT OE 1 CE CONECT CZ 4 CE 2HZ CT 1HZ CONECT CT 4 CZ 2HT NH 1HT 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 2HB 1 CB CONECT 2HG 1 CG CONECT HD 1 ND CONECT 2HZ 1 CZ CONECT 2HT 1 CT CONECT HH 1 NH CONECT HH2 1 NH CONECT HXT 1 OXT CONECT 1HB 1 CB CONECT 1HG 1 CG CONECT 1HZ 1 CZ CONECT 1HT 1 CT 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 HO1 1 O1 CONECT HO5 1 O5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 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 HO3 1 O3 CONECT HO5 1 O5 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HN1 1 N1 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 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 C6 O10 C2 CONECT C2 3 C1 F11 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C12 C5 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 C20 C15 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 O29 C23 CONECT C23 3 C15 C22 H23 CONECT C27 2 C16 N28 CONECT N28 1 C27 CONECT O29 2 C22 H29 CONECT H29 1 O29 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H23 1 C23 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 O10 CONECT H3 1 C3 END HET 196 31 HETNAM 196 3-(3-FLUORO-4-HYDROXYPHENYL)-7-HYDROXY-1-NAPHTHONITRILE FORMUL 196 C17 H10 N1 O2 F1 RESIDUE 197 74 CONECT C1 3 H1 C6 C2 CONECT C2 3 C1 H2 C3 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 1H7 2H7 C8 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 1H13 2H13 3H13 CONECT O14 1 C12 CONECT O15 1 C9 CONECT C16 4 N10 C22 C17 H16 CONECT C17 4 C16 1H17 2H17 C18 CONECT C18 4 C17 1H18 2H18 C19 CONECT C19 4 C18 1H19 2H19 C20 CONECT C20 4 C19 1H20 2H20 N21 CONECT N21 3 C20 C22 C23 CONECT C22 3 C16 N21 O25 CONECT C23 4 N21 C24 1H23 2H23 CONECT C24 3 C23 C50 C46 CONECT O25 1 C22 CONECT C46 3 C24 H46 C47 CONECT C47 3 C46 H47 C48 CONECT C48 3 C47 C49 C55 CONECT C49 3 C48 C50 H49 CONECT C50 3 C24 C49 H50 CONECT C55 3 C48 C60 C56 CONECT C56 3 C55 H56 C57 CONECT C57 3 C56 H57 C58 CONECT C58 3 C57 H58 C59 CONECT C59 3 C58 H59 C60 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 H71 O72 CONECT O72 1 C71 CONECT H60 1 C60 CONECT H59 1 C59 CONECT H58 1 C58 CONECT H57 1 C57 CONECT H56 1 C56 CONECT H47 1 C47 CONECT H46 1 C46 CONECT H50 1 C50 CONECT H49 1 C49 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H16 1 C16 CONECT H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H10 1 N10 CONECT H11 1 N11 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H1 1 C1 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 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 1H13 2H13 CONECT C11 4 C13 O11 C12 C10 CONECT O11 2 C11 H11 CONECT C12 4 C11 1H12 2H12 3H12 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 H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT H11 1 O11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 END HET 198 43 HETSYN 198 (2R)-N-[4-CYANO-3-(TRIFLUOROMETHYL)PHENYL]-3-[(4- HETSYN 2 198 FLUOROPHENYL)SULFONYL]-2-HYDROXY-2-METHYLPROPANAMIDE HETNAM 198 R-BICALUTAMIDE FORMUL 198 C18 H14 N2 O4 F4 S1 RESIDUE 199 55 CONECT C01 3 C02 C09 H01 CONECT C02 3 C01 C15 C03 CONECT C03 3 C02 N04 H03 CONECT N04 2 C03 C05 CONECT C05 3 N04 C09 N06 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 C16 C12 H11 CONECT C12 3 C11 N30 C13 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 C24 C20 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 N30 C26 1H25 2H25 CONECT C26 4 C25 N27 1H26 2H26 CONECT N27 3 C26 C31 C28 CONECT C28 4 N27 C29 1H28 2H28 CONECT C29 4 C28 N30 1H29 2H29 CONECT N30 3 C12 C25 C29 CONECT C31 4 N27 1H31 2H31 3H31 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H11 1 C11 CONECT H01 1 C01 CONECT H06 1 N06 CONECT H07 1 C07 CONECT H10 1 N10 CONECT H24 1 C24 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H03 1 C03 END HET 199 55 HETNAM 199 N-{5-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-PYRROLO[2, HETNAM 2 199 3-B]PYRIDIN-3-YL}NICOTINAMIDE FORMUL 199 C24 H24 N6 O1 RESIDUE 1AA 61 CONECT O1 1 C1 CONECT C1 3 O1 N4 N2 CONECT N4 2 C1 C9* CONECT C9* 3 N4 C8* N3 CONECT N3 3 C9* 1HN3 2HN3 CONECT C8* 3 C9* C7* H8* CONECT C7* 3 C8* N2 H7* CONECT N2 3 C1 C7* C2 CONECT C2 4 N2 C3 H2 O2* CONECT O2* 2 C2 C5 CONECT C3 4 C2 O4* H3 C4 CONECT O4* 2 C3 H4* CONECT C4 4 C3 C5 H4 O3* CONECT O3* 2 C4 H6 CONECT C5 4 O2* C4 H5 C6 CONECT C6 4 C5 1H6 2H6 O2 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 1H7 2H7 C8 CONECT C8 4 C7 1H8 2H8 O5 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* H2* C3* CONECT C3* 3 C2* H3* C4* CONECT C4* 3 C3* H1 C5* CONECT C5* 3 C4* H5* C6* CONECT C6* 3 C1* C5* N1 CONECT N1 3 C6* 1HN1 2HN1 CONECT H4* 1 O4* CONECT H3 1 C3 CONECT H2 1 C2 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO9 1 O9 CONECT HO7 1 O7 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H1 1 C4* CONECT H5* 1 C5* CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H4 1 C4 CONECT H6 1 O3* CONECT H7* 1 C7* CONECT H8* 1 C8* CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 END HET 1AA 61 HETNAM 1AA 5'-O-[({[(2-{[(2-AMINOPHENYL)CARBONYL]OXY}ETHYL)OXY] HETNAM 2 1AA PHOSPHINATO}OXY)PHOSPHINATO]CYTIDINE FORMUL 1AA C18 H24 N4 O13 P2 RESIDUE 1AC 14 CONECT C3 4 C4 C1 1H3 2H3 CONECT C4 4 C3 C1 1H4 2H4 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 1H1 2H1 CONECT 1H1 1 N1 CONECT 2H1 1 N1 CONECT H2 1 O2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 END HET 1AC 14 HETNAM 1AC 1-AMINOCYCLOPROPANECARBOXYLIC ACID FORMUL 1AC C4 H7 N1 O2 RESIDUE 1AD 44 CONECT C2 4 N1 H2 C6 C5 CONECT C3 4 C8 H3 N1 C7 CONECT C4 3 N1 O10 C9 CONECT C5 4 C2 1H5 2H5 C7 CONECT C6 2 C2 C11 CONECT C7 4 C3 C5 1H7 2H7 CONECT C8 4 C3 N12 1H8 2H8 CONECT C9 4 C4 H9 N14 C13 CONECT N1 3 C2 C3 C4 CONECT O10 1 C4 CONECT C11 2 C6 C15 CONECT N12 3 C8 1H12 2H12 CONECT C13 4 C9 H13 C17 C16 CONECT N14 3 C9 1H14 2H14 CONECT C15 4 C11 1H15 2H15 3H15 CONECT C16 4 C13 C18 1H16 2H16 CONECT C17 4 C13 1H17 2H17 C19 CONECT C18 4 C16 C19 1H18 2H18 CONECT C19 4 C17 C18 1H19 2H19 CONECT 1H12 1 N12 CONECT 2H12 1 N12 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H3 1 C3 CONECT H9 1 C9 CONECT 1H14 1 N14 CONECT 2H14 1 N14 CONECT H13 1 C13 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H2 1 C2 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H7 1 C7 CONECT 2H7 1 C7 END HET 1AD 44 HETNAM 1AD (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-PROP-1-YN-1- HETNAM 2 1AD YLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE FORMUL 1AD C15 H25 N3 O1 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 1H4 H40 CONECT C5 4 C1 C4 N6 2H4 CONECT N6 3 C5 C7 3H4 CONECT C7 4 N6 C9 N8 H7 CONECT N8 3 C7 H44 H45 CONECT C9 3 C7 C10 C12 CONECT C12 3 C9 H48 C13 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 C16 C17 CONECT C17 3 C15 1H5 O18 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 2H5 C22 CONECT C22 3 C21 C25 3H5 CONECT C25 3 C24 C22 C26 CONECT C26 4 C25 N27 N28 H26 CONECT N27 3 C26 H56 H57 CONECT N28 3 C26 H58 C29 CONECT C29 4 N28 H59 C30 C33 CONECT C30 4 C29 H60 1H6 C31 CONECT C31 4 C30 2H6 3H6 C32 CONECT C32 4 C31 H64 H65 C33 CONECT C33 4 C29 C32 H67 H66 CONECT H56 1 N27 CONECT H57 1 N27 CONECT H58 1 N28 CONECT H59 1 C29 CONECT H60 1 C30 CONECT 1H6 1 C30 CONECT 2H6 1 C31 CONECT 3H6 1 C31 CONECT H64 1 C32 CONECT H65 1 C32 CONECT H67 1 C33 CONECT H66 1 C33 CONECT H55 1 C24 CONECT H54 1 C23 CONECT 2H5 1 C21 CONECT 3H5 1 C22 CONECT H50 1 C16 CONECT 1H5 1 C17 CONECT H47 1 C11 CONECT H46 1 C10 CONECT H48 1 C12 CONECT H49 1 C13 CONECT 3H4 1 N6 CONECT 2H4 1 C5 CONECT 1H4 1 C4 CONECT H40 1 C4 CONECT H39 1 C3 CONECT H38 1 C3 CONECT H37 1 C2 CONECT H36 1 C2 CONECT H34 1 C1 CONECT H35 1 C1 CONECT H44 1 N8 CONECT H45 1 N8 CONECT H26 1 C26 CONECT H7 1 C7 END HET 1AF 69 HETNAM 1AF 2,4-BIS{[4-(N-CYCLOPENTYLDIAMINOMETHYL)PHENYL]}FURAN FORMUL 1AF C28 H36 N4 O1 RESIDUE 1AL 19 CONECT C1 3 N3 O2 N4 CONECT O2 1 C1 CONECT N3 3 C1 1HN3 2HN3 CONECT N4 3 C1 HN4 C8 CONECT C5 3 C8 O6 O7 CONECT O6 1 C5 CONECT O7 1 C5 CONECT C8 4 N4 C5 H8 N12 CONECT C9 3 N12 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 1H11 2H11 CONECT N12 3 C8 C9 H12 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT HN4 1 N4 CONECT H8 1 C8 CONECT H12 1 N12 CONECT 1H11 1 N11 CONECT 2H11 1 N11 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 1HN 2HN CONECT F2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT 1HN 1 N CONECT 2HN 1 N END HET 1AN 14 HETNAM 1AN 2-FLUOROANILINE FORMUL 1AN C6 H6 N1 F1 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 1H8 CONECT N2 3 C2 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT N6 3 C6 1HN6 2HN6 CONECT P 4 O1P O2P O5' O3P CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' 1H5 2H5 CONECT C4' 4 C5' O4' C3' H4 CONECT O4' 2 C4' C1' CONECT C1' 4 N9 O4' C2' 1H1 CONECT C2' 4 C1' C3' 1H2 2H2 CONECT C3' 4 C4' C2' O3' 1H3 CONECT O3' 2 C3' 1HO3 CONECT O3P 2 P H3P CONECT H1P 1 O1P CONECT H3P 1 O3P CONECT 2H5 1 C5' CONECT 1H5 1 C5' CONECT H4 1 C4' CONECT 1HO3 1 O3' CONECT 1H3 1 C3' CONECT 1H2 1 C2' CONECT 2H2 1 C2' CONECT 1H1 1 C1' CONECT 1H8 1 C8 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 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 1H2 2H2 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 1H6 2H6 3H6 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HM31 1 CC3 CONECT HM32 1 CC3 CONECT HM33 1 CC3 CONECT HM41 1 CME CONECT HM42 1 CME CONECT HM43 1 CME CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 END HET 1AR 30 HETNAM 1AR 4-O-ACETYL-2,6-DIDEOXY-3-C-METHYL-ALPHA-L-ARABINO- HETNAM 2 1AR HEXOPYRANOSE FORMUL 1AR C9 H16 O5 RESIDUE 1BA 41 CONECT N1 3 N2 HN1 C8 CONECT C4 3 C17 C5 C2 CONECT C5 3 C4 H5 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C16 CONECT C8 4 N1 C7 1H8 2H8 CONECT C10 3 C11 C15 C9 CONECT C13 3 O2 C12 C14 CONECT C15 3 C10 H15 C14 CONECT C17 3 C4 C16 H17 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C4 C1 H2 C3 CONECT C3 4 C2 1H3 2H3 3H3 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 HO2 1 O2 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H14 1 C14 CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 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 1H1 2H1 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 1H41 2H41 3H41 CONECT C5 3 C4 O3 N2 CONECT O3 1 C5 CONECT N2 3 C5 CD C6 CONECT CD 4 N2 CG 1HD 2HD CONECT C6 4 C7 N2 C61 H6 CONECT C61 4 C6 CG 1H61 2H61 CONECT CG 4 CD C61 1HG 2HG CONECT N3 3 C7 C8 HN3 CONECT C81 4 C8 C82 1H81 2H81 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 1HC 2HC 3HC 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 1H1 1 C1 CONECT 2H1 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 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT H6 1 C6 CONECT 1H61 1 C61 CONECT 2H61 1 C61 CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT HN3 1 N3 CONECT 1H81 1 C81 CONECT 2H81 1 C81 CONECT H83 1 C83 CONECT H87 1 C87 CONECT H84 1 C84 CONECT H86 1 C86 CONECT H85 1 C85 CONECT 1HC 1 CC CONECT 2HC 1 CC CONECT 3HC 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 C14 C13 CONECT C13 3 C17 C16 H13 CONECT C16 3 C13 C15 H16 CONECT C15 3 C16 C11 C19 CONECT C19 4 C15 1H19 2H19 3H19 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 N6 N10 CONECT N10 3 C8 C27 HN10 CONECT C27 4 N10 C30 1H27 2H27 CONECT C30 4 C27 N34 1H30 2H30 CONECT N34 3 C30 C35 C36 CONECT C36 4 N34 C42 1H36 2H36 CONECT C42 4 C36 1H42 2H42 3H42 CONECT C35 4 N34 C38 1H35 2H35 CONECT C38 4 C35 1H38 2H38 3H38 CONECT N6 2 C8 C5 CONECT C5 3 N1 N6 N7 CONECT N7 3 C5 C49 C50 CONECT C49 3 N7 C53 C54 CONECT C54 3 C49 C58 H54 CONECT C53 3 C49 C55 N51 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 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT H14 1 C14 CONECT HN3 1 N3 CONECT H9 1 C9 CONECT HN10 1 N10 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 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) HETNAM 2 1BM ETHYL]AMINO}PYRIMIDIN-4-YL]AMINO}-4-METHYLPHENOL FORMUL 1BM C24 H29 N7 O1 RESIDUE 1BN 22 CONECT C1 3 N1 C2 H1 CONECT C2 3 C1 N2 H2 CONECT N1 3 C1 C4 C3 CONECT C3 3 N1 N2 H3 CONECT N2 2 C2 C3 CONECT C4 4 N1 C5 1H4 2H4 CONECT C5 3 C4 C7 C6 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 H10 1 C10 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H8 1 C8 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 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 1H1 2H1 3H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 OH 1H4 2H4 CONECT OH 2 C4 HO CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 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 4BR C2 1H1 2H1 CONECT C2 4 C1 C3 O2 1H2 CONECT C3 4 C2 1H3 2H3 3H3 CONECT O2 2 C2 1HO2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 1H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1HO2 1 O2 END HET 1BP 12 HETNAM 1BP 1-BROMOPROPANE-2-OL FORMUL 1BP C3 H7 O1 BR1 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 1H2 2H2 CONECT C1 4 C2 P1 P2 H1 CONECT P1 4 C1 O1 O3 O2 CONECT O1 1 P1 CONECT O2 2 P1 HO2 CONECT O3 2 P1 HO3 CONECT P2 4 C1 O6 O5 O4 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 1H2 1 C2 CONECT 2H2 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 HETNAM 2 1BY ACID) FORMUL 1BY C7 H12 N2 O6 P2 RESIDUE 1C2 49 CONECT O6 2 HO6 S1 CONECT S1 4 O6 O4 O5 N3 CONECT O4 1 S1 CONECT O5 1 S1 CONECT N3 3 S1 HN3 C15 CONECT C15 3 N3 C14 C16 CONECT C16 3 C15 C1 H16 CONECT C14 3 C15 H14 C13 CONECT C13 3 C14 C2 C12 CONECT C12 4 C13 N2 1H12 2H12 CONECT N2 3 C12 C4 C7 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 1H11 2H11 3H11 CONECT C10 4 C8 1H10 2H10 3H10 CONECT C9 4 C8 1H9 2H9 3H9 CONECT C4 4 N2 C3 H4 C5 CONECT C5 3 C4 O1 N1 CONECT O1 1 C5 CONECT N1 3 C5 HN1 C6 CONECT C6 4 N1 1H6 2H6 3H6 CONECT C3 4 C4 C2 1H3 2H3 CONECT C2 3 C13 C3 C1 CONECT C1 3 C16 C2 H1 CONECT HO6 1 O6 CONECT HN3 1 N3 CONECT H14 1 C14 CONECT H1 1 C1 CONECT H16 1 C16 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT HN1 1 N1 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 END HET 1C2 49 HETNAM 1C2 3(S)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H- HETNAM 2 1C2 ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER FORMUL 1C2 C16 H23 N3 O6 S1 RESIDUE 1C5 80 CONECT C1 4 C2 C6 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 C7 H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C1 C5 1H6 2H6 CONECT C7 4 C4 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 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 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 3 C14 O3 O4 CONECT C16 3 C17 N3 O5 CONECT C17 4 C16 C18 N4 H17 CONECT C18 4 C17 C19 1H18 2H18 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 1H26 2H26 3H26 CONECT N1 3 C10 1HN1 2HN1 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 2HOP CONECT O3P 2 P 3HOP CONECT P 4 O4P O1P O2P O3P CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT HO4 1 O4 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P END HET 1C5 80 HETNAM 1C5 [[O-PHOSPHONO-N-ACETYL-TYROSINYL]-GLUTAMYL- HETNAM 2 1C5 3[CYCLOHEXYLMETHYL]ALANINYL]-AMINE FORMUL 1C5 C26 H39 N4 O10 P1 RESIDUE 1CA 54 CONECT C1 4 C2 C10 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 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 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C19 4 C10 1H19 2H19 3H19 CONECT C20 3 C17 C21 O20 CONECT C21 4 C20 O21 1H21 2H21 CONECT O3 1 C3 CONECT O20 1 C20 CONECT O21 2 C21 HO CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT HO 1 O21 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 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 C3 C1 1H2 2H2 CONECT C1 4 C2 N2 C4 H1 CONECT C4 4 C1 C5 1H4 2H4 CONECT C5 4 C4 C3 1H5 2H5 CONECT C3 4 C2 C5 1H3 2H3 CONECT N2 3 C1 1HN2 2HN2 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H1 1 C1 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 END HET 1CB 17 HETNAM 1CB CYCLOPENTANAMINE FORMUL 1CB C5 H11 N1 RESIDUE 1CN 29 CONECT S1 4 C1 N1 O1 O2 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 1HN1 2HN1 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 C3 O3 O4 CONECT O3 1 S3 CONECT O4 1 S3 CONECT C4 3 C5 C3 H4 CONECT C8 3 C3 C6 H8 CONECT C5 3 C4 C7 F CONECT C7 3 C5 N5 C6 CONECT C6 3 C8 C7 CL CONECT C3 3 S3 C4 C8 CONECT F 1 C5 CONECT CL 1 C6 CONECT N5 3 C7 1HN5 2HN5 CONECT 1HN5 1 N5 CONECT 2HN5 1 N5 CONECT H4 1 C4 CONECT H8 1 C8 CONECT HN4 1 N4 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 END HET 1CN 29 HETNAM 1CN 5-{[(4-AMINO-3-CHLORO-5-FLUOROPHENYL)SULFONYL]AMINO}- HETNAM 2 1CN 1,3,4-THIADIAZOLE-2-SULFONAMIDE FORMUL 1CN C8 H7 N5 O4 CL1 F1 S3 RESIDUE 1CP 92 CONECT O18 2 C43 H18 CONECT C43 3 O18 O28 C42 CONECT O28 1 C43 CONECT C42 4 C43 C41 1H42 2H42 CONECT C41 4 C42 C8 1H41 2H41 CONECT C8 3 C41 C7 C9 CONECT C7 3 C8 C7A C6 CONECT C7A 4 C7 1H7A 2H7A 3H7A CONECT C9 3 C8 C10 N22 CONECT C10 4 C9 C11 1H10 2H10 CONECT N22 3 C9 C6 H22 CONECT C6 3 C7 N22 C5 CONECT C5 4 C6 C4 1H5 2H5 CONECT C4 3 C5 N21 C3 CONECT N21 3 C4 C1 H21 CONECT C3 3 C4 C31 C2 CONECT C31 4 C3 C32 1H31 2H31 CONECT C32 4 C31 C33 1H32 2H32 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 1H2A 2H2A 3H2A CONECT C1 3 N21 C2 C20 CONECT C20 4 C1 C19 1H20 2H20 CONECT C19 3 C20 N24 C18 CONECT N24 3 C19 C16 H24 CONECT C18 3 C19 C61 C17 CONECT C61 4 C18 C62 1H61 2H61 CONECT C62 4 C61 C63 1H62 2H62 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 1H86 2H86 3H86 CONECT C16 3 N24 C17 C15 CONECT C15 4 C16 C14 1H15 2H15 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 1H81 2H81 3H81 CONECT C13 3 C14 C12 C91 CONECT C91 4 C13 C92 1H91 2H91 CONECT C92 4 C91 C53 1H92 2H92 CONECT C53 3 C92 O2M O1M CONECT O2M 1 C53 CONECT O1M 2 C53 H1M CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H13 1 O13 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H7A 1 C7A CONECT 2H7A 1 C7A CONECT 3H7A 1 C7A CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT H18 1 O18 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H81 1 C81 CONECT 2H81 1 C81 CONECT 3H81 1 C81 CONECT 1H91 1 C91 CONECT 2H91 1 C91 CONECT 1H92 1 C92 CONECT 2H92 1 C92 CONECT H1M 1 O1M CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H86 1 C86 CONECT 2H86 1 C86 CONECT 3H86 1 C86 CONECT 1H61 1 C61 CONECT 2H61 1 C61 CONECT 1H62 1 C62 CONECT 2H62 1 C62 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H1R 1 O1R CONECT H21 1 N21 CONECT H22 1 N22 CONECT H23 1 N23 CONECT H24 1 N24 END HET 1CP 92 HETNAM 1CP COPROPORPHYRIN I FORMUL 1CP C36 H44 N4 O8 RESIDUE 1CS 35 CONECT C5' 4 O4' 1H5' 2H5' 3H5' 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' 1H7' 2H7' 3H7' 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 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 3H5' 1 C5' CONECT 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT 3H7' 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, HETNAM 2 1CS 5-TRIAZIN-2-YL)UREA FORMUL 1CS C12 H12 N5 O4 CL1 S1 RESIDUE 1CU 4 CONECT CU 1 O1 CONECT O1 3CU 1HO1 2HO1 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 END HET 1CU 4 HETNAM 1CU COPPER ION, 1 WATER COORDINATED FORMUL 1CU H2 O1 CU1 2+ RESIDUE 1DA 33 CONECT O5* 2 C5* *HO5 CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN6 2HN6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT *HO2 1 O2* CONECT *HO3 1 O3* CONECT *HO5 1 O5* CONECT H8 1 C8 CONECT 1HN6 1 N6 CONECT 2HN6 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 1H1C 2H1C CONECT C2 4 C1 C3 1H2C 2H2C CONECT C3 4 C2 C4 1H3C 2H3C CONECT C4 4 C3 C5 1H4C 2H4C CONECT C5 4 C4 C6 1H5C 2H5C CONECT C6 4 C5 C7 1H6C 2H6C CONECT C7 4 C6 C8 1H7C 2H7C CONECT C8 4 C7 C9 1H8C 2H8C CONECT C9 4 C8 C10 1H9C 2H9C CONECT C10 4 C9 1H10 2H10 3H10 CONECT H1 1 O1 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 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 1HAA 2HAA 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* 1H5* 2H5* 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 1HAY 2HAY 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 1H6N 2H6N CONECT HAT 1 CAT CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAU 1 CAU CONECT HBT 1 CBT CONECT HAO 1 CAO CONECT HAQ 1 CAQ CONECT 1HAA 1 NAA CONECT 2HAA 1 NAA CONECT HAP 1 CAP CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT H4* 1 C4* CONECT HA 1 O2* CONECT H3* 1 C3* CONECT HB 1 O3* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 1HAY 1 CAY CONECT 2HAY 1 CAY CONECT HBV 1 CBV CONECT HBS 1 CBS CONECT HBY 1 CBY CONECT HAJ 1 OAJ CONECT HBW 1 CBW CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1H6N 1 N6 CONECT 2H6N 1 N6 CONECT HAM 1 OAM CONECT HAN 1 OAN CONECT HAK 1 OAK CONECT HAL 1 OAL END HET 1DG 89 HETNAM 1DG ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE DINUCLEOTIDE FORMUL 1DG C27 H33 N8 O18 P3 RESIDUE 1DM 75 CONECT C21 4 C22 N20 1H21 2H21 CONECT C22 4 C21 O22 1H22 2H22 CONECT O22 2 C22 C23 CONECT C23 4 O22 C24 1H23 2H23 CONECT C24 4 C23 N20 1H24 2H24 CONECT N20 3 C21 C24 C20 CONECT C20 4 N20 C19 1H20 2H20 CONECT C19 4 C20 C30 N18 H19 CONECT C30 4 C19 N19 1H30 2H30 CONECT N19 3 C30 C25 C28 CONECT C25 4 N19 C26 1H25 2H25 CONECT C26 4 C25 O23 1H26 2H26 CONECT O23 2 C26 C27 CONECT C27 4 O23 C28 1H27 2H27 CONECT C28 4 N19 C27 1H28 2H28 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 1H6 2H6 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 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H18 1 N18 CONECT H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 END HET 1DM 75 HETNAM 1DM N-(2-MORPHOLIN-4-YL-1-MORPHOLIN-4-YLMETHYL-ETHYL)-3- HETNAM 2 1DM NITRO-5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO- HETNAM 3 1DM PYRAN-2-YLOXY)-BENZAMIDE FORMUL 1DM C24 H36 N4 O11 RESIDUE 1DO 39 CONECT O2S 2 C1 H2S CONECT C1 4 O2S C2 1H1C 2H1C CONECT C2 4 C1 C3 1H2C 2H2C CONECT C3 4 C2 C4 1H3C 2H3C CONECT C4 4 C3 C5 1H4C 2H4C CONECT C5 4 C4 C6 1H5C 2H5C CONECT C6 4 C5 C7 1H6C 2H6C CONECT C7 4 C6 C8 1H7C 2H7C CONECT C8 4 C7 C9 1H8C 2H8C CONECT C9 4 C8 C10 1H9C 2H9C CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 1H12 2H12 3H12 CONECT H2S 1 O2S CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 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 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 1H19 2H19 3H19 CONECT O21 1 C21 CONECT C21 3 O21 C22 O42 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 4 C29 C31 1H30 2H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C33 1H34 2H34 3H34 CONECT C41 4 O41 C42 1H41 2H41 CONECT O41 2 C11 C41 CONECT C42 4 C41 O42 C43 H42 CONECT O42 2 C21 C42 CONECT C43 4 C42 O43 1H43 2H43 CONECT O43 2 C43 HO43 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 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 ND NC NB CONECT NA 3FE C4A C1A CONECT NB 3FE C4B C1B CONECT NC 3FE C4C C1C CONECT ND 3FE 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 CG C4B CONECT C4B 3 NB CHC C3B CONECT C1D 3 ND CHD C2D CONECT CHD 3 C1D HHD C4C CONECT C4C 3 NC CHD C3C CONECT C2A 3 C1A C3A CAA CONECT CAA 4 C2A 1HAA 2HAA CBA CONECT C3A 3 C4A C2A CMA CONECT CMA 4 C3A 1HMA 2HMA 3HMA CONECT CBA 4 CAA 1HBA 2HBA CGA CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT C2B 3 C1B C3B CMB CONECT CMB 4 C2B 1HMB 2HMB 3HMB CONECT C3B 3 C4B C2B CAB CONECT CAB 3 C3B HAB CBB CONECT CBB 3 CAB 1HBB 2HBB CONECT C2C 4 C1C H2C CMC C3C CONECT CMC 4 C2C 1HMC 2HMC 3HMC CONECT C3C 4 C4C C2C H3C CAC CONECT CAC 3 C3C HAC CBC CONECT CBC 3 CAC 1HBC 2HBC CONECT C2D 3 C1D C3D CMD CONECT CMD 4 C2D 1HMD 2HMD 3HMD CONECT C3D 3 C4D C2D CAD CONECT CAD 4 C3D CBD 1HAD 2HAD CONECT CBD 4 CAD CGD 1HBD 2HBD CONECT CGD 3 CBD O1D O2D CONECT O1D 2 CGD H1D CONECT O2D 1 CGD CONECT CG 3 CHC CD2 CD1 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG HD2 CE2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 HE2 CZ CONECT CZ 3 CE1 CE2 HZ CONECT H1D 1 O1D CONECT 1HBD 1 CBD CONECT 2HBD 1 CBD CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT HHA 1 CHA CONECT HHD 1 CHD CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HE1 1 CE1 CONECT HD1 1 CD1 CONECT HHB 1 CHB CONECT HAB 1 CAB CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT H2C 1 C2C CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT H3C 1 C3C CONECT HAC 1 CAC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT H2A 1 O2A END HET 1FH 87 HETNAM 1FH 12-PHENYLHEME FORMUL 1FH C40 H38 N4 O4 FE1 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 HAQ 1 CAQ CONECT HAD 1 OAD 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 O3 F2 RESIDUE 1GL 25 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 C3 1H2 2H2 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 1H6 2H6 3H6 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HM41 1 CME CONECT HM42 1 CME CONECT HM43 1 CME CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 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 1HN2 2HN2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT C6 4 C5 O6 1H6 2H6 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 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 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 1H3 2H3 CONECT O3 2 C2 HO3 CONECT C2 4 C3 O3 C1 H2 CONECT O2 2 C3 HO2 CONECT C1 4 C2 O1P 1H1 2H1 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 1H3 1 C3 CONECT 2H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT 1H1 1 C1 CONECT 2H1 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 N3 C4 CONECT N1 2 C1 C2 CONECT C2 3 N1 N4 N2 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 C5 CONECT C4 3 C1 C3 C12 CONECT N3 3 C1 1HN3 2HN3 CONECT N4 3 C2 1HN4 2HN4 CONECT C5 4 C3 1H5 2H5 C6 CONECT C6 4 C5 1H6 2H6 3H6 CONECT C7 3 C12 H7 C8 CONECT C8 3 C7 H8 C9 CONECT C9 3 C8 S1 C10 CONECT C10 3 C9 N5 C11 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 O4 N5 CONECT N5 3 C10 C15 C16 CONECT C16 4 N5 1H16 2H16 C17 CONECT C17 4 C16 1H17 2H17 N6 CONECT N6 3 C17 HN6 C13 CONECT C13 3 N6 O1 C19 CONECT C19 4 C13 1H19 2H19 3H19 CONECT C21 4 C14 1H21 2H21 3H21 CONECT C20 4 C14 1H20 2H20 3H20 CONECT O4 1 C15 CONECT O1 1 C13 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT HN6 1 N6 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 END HET 1IG 55 HETNAM 1IG N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2- HETNAM 2 1IG DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL] HETNAM 3 1IG ETHYL}ACETAMIDE FORMUL 1IG C20 H26 N6 O2 S1 RESIDUE 1IN 96 CONECT C1 4 C2 N1 1H1 2H1 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 1H7 2H7 3H7 CONECT C8 4 C9 N3 1H8 2H8 CONECT C9 4 C8 N1 1H9 2H9 CONECT C10 4 C11 N3 1H10 2H10 CONECT C11 4 C10 C12 O2 H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C21 H13 CONECT C14 4 C13 C15 1H14 2H14 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 1H24 2H24 CONECT C27 4 C26 C28 1H27 2H27 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 1H5 2H5 3H5 CONECT C6 4 C4 1H6 2H6 3H6 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 1H25 2H25 CONECT C29 4 C30 1H29 2H29 3H29 CONECT C26 4 C27 C31 1H26 2H26 CONECT C28 3 C27 C32 C35 CONECT N5 2 C34 C35 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H27 1 C27 CONECT 2H27 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 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT HO2 1 O2 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN4 1 N4 CONECT H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H26 1 C26 CONECT 2H26 1 C26 END HET 1IN 96 HETSYN 1IN L-738,317 HETNAM 1IN 1-[2-HYDROXY-4-(2-HYDROXY-5-METHYL- HETNAM 2 1IN CYCLOPENTYLCARBAMOYL)5-PHENYL-PENTYL]-4-(3-PYRIDIN-3- HETNAM 3 1IN YL-PROPIONYL)-PIPERAZINE-2-CARBOXYLIC ACID TERT- HETNAM 4 1IN BUTYLAMIDE FORMUL 1IN C35 H51 N5 O5 RESIDUE 1IQ 40 CONECT C5' 3 C4' C10' C6' CONECT C6' 3 C5' C7' N1' 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 N1' 2 C6' C2' CONECT C4' 3 C5' C3' H4' CONECT C3' 3 C4' C11' C2' CONECT C2' 3 N1' C3' C2 CONECT C11' 3 C3' O12' O13' CONECT O12' 2C11' H12' CONECT O13' 1C11' 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 C7 C8 CONECT O6 1 C5 CONECT C8 4 C4 H8 C10 C9 CONECT C7 4 C4 1H7 2H7 3H7 CONECT C10 4 C8 1H10 2H10 3H10 CONECT C9 4 C8 1H9 2H9 3H9 CONECT H12' 1O12' CONECT H4' 1 C4' CONECT H10' 1C10' CONECT H9' 1 C9' CONECT H8' 1 C8' CONECT H7' 1 C7' CONECT HN1 1 N1 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 END HET 1IQ 40 HETSYN 1IQ IMAZAQUIN HETNAM 1IQ 2-(4-ISOPROPYL-4-METHYL-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL- HETNAM 2 1IQ 2-YL)QUINOLINE-3-CARBOXYLIC ACID FORMUL 1IQ C17 H17 N3 O3 RESIDUE 1LG 50 CONECT C4 4 C1 C9 1H4 2H4 CONECT C5 3 C2 S7 N10 CONECT C6 2 C2 N11 CONECT C8 4 C3 C12 1H8 2H8 CONECT C13 3 N10 C14 O15 CONECT C17 3 C14 C19 CL20 CONECT C22 3 C18 C19 CL26 CONECT C28 4 N23 C30 1H28 2H28 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 1H9 2H9 CONECT N10 3 C5 C13 H10 CONECT N11 1 C6 CONECT C12 4 C8 C9 1H12 2H12 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 1H27 2H27 CONECT C29 4 C27 O31 1H29 2H29 CONECT C30 4 C28 O31 1H30 2H30 CONECT O31 2 C29 C30 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H10 1 N10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H16 1 C16 CONECT H19 1 C19 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H29 1 C29 CONECT 2H29 1 C29 END HET 1LG 50 HETNAM 1LG 2,4-DICHLORO-N-(3-CYANO-4,5,6,7-TETRAHYDRO- HETNAM 2 1LG BENZOTHIOPHEN-2YL)-5-(MORPHOLINE-4-SULFONYL)-BENZAMIDE FORMUL 1LG C20 H19 N3 O4 CL2 S2 RESIDUE 1LP 20 CONECT O2 1 C1 CONECT C1 3 O2 C2 1H1C CONECT C2 4 C1 C3 C1' H2 CONECT C3 4 C2 1H3C 2H3C 3H3C 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 H2 1 C2 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 3H3C 1 C3 CONECT H6' 1 C6' CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT 1H1C 1 C1 END HET 1LP 20 HETSYN 1LP (2S)-2-PHENYLPROPANAL HETNAM 1LP TRANYLCYPROMINE FORMUL 1LP C9 H10 O1 RESIDUE 1LU 20 CONECT OS 1 CA CONECT CA 4 OS C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG 1HD1 2HD1 3HD1 CONECT CD2 4 CG 1HD2 2HD2 3HD2 CONECT OXT 2 C HXT CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 CG CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 1 CD2 CONECT HXT 1 OXT END HET 1LU 20 HETSYN 1LU LEUCINE - ESTER MODIFICATION AT N TERMINUS HETNAM 1LU 4-METHYL-PENTANOIC ACID-2-OXYL GROUP FORMUL 1LU C6 H11 O3 RESIDUE 1MA 42 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN6 2HN6 CONECT N1 3 C6 C2 CM1 CONECT CM1 4 N1 1HM1 2HM1 3HM1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 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 H6 1 C6 CONECT 1HM1 1 CM1 CONECT 2HM1 1 CM1 CONECT 3HM1 1 CM1 CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 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 1H1 2H1 3H1 CONECT C2 3 N3 N1 O2 CONECT O2 1 C2 CONECT N4 3 C4 1HN4 2HN4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT 1H1 1 CN1 CONECT 2H1 1 CN1 CONECT 3H1 1 CN1 CONECT 1HN4 1 N4 CONECT 2HN4 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 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 CM1 CONECT CM1 4 N1 1HM1 2HM1 3HM1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H8 1 C8 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1HM1 1 CM1 CONECT 2HM1 1 CM1 CONECT 3HM1 1 CM1 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 C11 C2 CONECT C2 3 C1 C3 S7 CONECT C3 3 C4 C2 H3 CONECT S7 4 C2 O7A O7B N8 CONECT N8 3 S7 C9 HN8 CONECT C9 3 N8 O9 N10 CONECT N10 3 C9 C2' H10 CONECT C2' 3 N10 N1' N3' CONECT N1' 2 C2' C6' CONECT C6' 3 N1' C7' N5' 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 1H13 2H13 3H13 CONECT O11 1 C11 CONECT O4' 2 C4' C5' CONECT C5' 4 O4' 1H5' 2H5' 3H5' CONECT C7' 4 C6' 1H7' 2H7' 3H7' CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HN8 1 N8 CONECT H10 1 N10 CONECT 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT 3H7' 1 C7' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 3H5' 1 C5' END HET 1MM 41 HETSYN 1MM METSULFURON METHYL HETNAM 1MM METHYL 2-[({[(4-METHOXY-6-METHYL-1,3,5-TRIAZIN-2-YL) HETNAM 2 1MM AMINO]CARBONYL}AMINO)SULFONYL]BENZOATE FORMUL 1MM C14 H15 N5 O6 S1 RESIDUE 1MZ 13 CONECT N1 3 CM1 C2 C5 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 1HM1 2HM1 3HM1 CONECT H2 1 C2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1HM1 1 CM1 CONECT 2HM1 1 CM1 CONECT 3HM1 1 CM1 END HET 1MZ 13 HETNAM 1MZ 1-METHYLIMIDAZOLE FORMUL 1MZ C4 H7 N2 1+ RESIDUE 1N1 59 CONECT C1 3 N1 H1 C2 CONECT C2 3 C1 S C3 CONECT C3 3 C2 O N2 CONECT N6 3 C20 C17 C18 CONECT C7 3 C8 H7 C6 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C4 C10 CONECT C10 4 C9 1H10 2H10 3H10 CONECT C11 3 C12 N4 N CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N5 N3 CONECT C14 3 N4 N3 C15 CONECT C15 4 C14 1H15 2H15 3H15 CONECT C16 4 C17 1H16 2H16 N5 CONECT C19 4 N5 1H19 2H19 C18 CONECT C20 4 N6 C21 1H20 2H20 CONECT C21 4 C20 O1 1H21 2H21 CONECT N 3 C11 HN C CONECT C 3 N N1 S CONECT N1 2 C1 C CONECT S 2 C2 C CONECT N2 3 C3 HN2 C4 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 1H17 2H17 CONECT C18 4 N6 C19 1H18 2H18 CONECT O1 2 C21 HO1 CONECT HO1 1 O1 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H12 1 C12 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT HN 1 N CONECT H1 1 C1 CONECT HN2 1 N2 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 END HET 1N1 59 HETNAM 1N1 N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL) HETNAM 2 1N1 PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3- HETNAM 3 1N1 THIAZOLE-5-CARBOXAMIDE FORMUL 1N1 C22 H26 N7 O2 CL1 S1 RESIDUE 1NA 33 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 1H6 2H6 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 1H8 2H8 3H8 CONECT CM 4 O1 1HM 2HM 3HM 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT HN2 1 N2 CONECT HO4 1 O4 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM 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 1H9 2H9 CONECT C17 3 C27 C19 H17 CONECT O5 1 C30 CONECT O4 2 C29 HO4 CONECT C26 4 C9 C28 1H26 2H26 CONECT C29 4 C8 O4 C28 H29 CONECT C27 4 C7 C17 1H27 2H27 CONECT C28 4 C26 C29 1H28 2H28 CONECT C19 3 C17 1H19 2H19 CONECT C30 3 C7 O5 H30 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H17 1 C17 CONECT HO4 1 O4 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H29 1 C29 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H19 1 C19 CONECT 2H19 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 1H4 2H4 3H4 CONECT C1 3 C4 C3 C2 CONECT C3 4 C1 C5 1H3 2H3 CONECT C5 4 C3 C7 1H5 2H5 CONECT C7 3 C5 C6 H7 CONECT C6 3 C7 C8 C9 CONECT C8 4 C6 1H8 2H8 3H8 CONECT C9 4 C6 O8 1H9 2H9 CONECT O8 2 C9 C11 CONECT C11 4 O8 C17 1H11 2H11 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 1H10 2H10 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 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 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 1H10 1 C10 CONECT 2H10 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- HETNAM 2 1NH DIENYL TRIHYDROGEN DIPHOSPHATE FORMUL 1NH C24 H30 O9 P2 RESIDUE 1NI 116 CONECT C1 4 C2 1H1 2H1 3H1 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 1H24 2H24 3H24 CONECT N26 3 C21 C27 HNQ CONECT C27 4 N26 C32 C28 H27 CONECT C30 4 C29 1H30 2H30 3H30 CONECT C31 4 C29 1H31 2H31 3H31 CONECT C32 4 C27 C33 O34 H32 CONECT C33 4 C32 C35 1H33 2H33 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 1H6 2H6 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 1H25 2H25 3H25 CONECT C28 4 C27 C29 1H28 2H28 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 1H39 2H39 CONECT C40 4 C39 1H40 2H40 3H40 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 1H45 2H45 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 1HN 2HN CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H20 1 C20 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT HNQ 1 N26 CONECT H27 1 C27 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HNJ 1 N19 CONECT H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H29 1 C29 CONECT HOY 1 O34 CONECT HN3 1 N37 CONECT H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 1 C40 CONECT HN' 1 N43 CONECT H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1HN 1 N58 CONECT 2HN 1 N58 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 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 1NI 116 HETSYN 1NI LP-130 HETNAM 1NI 4-[2-(2-ACETYLAMINO-3-NAPHTHALEN-1-YL-PROPIONYLAMINO)- HETNAM 2 1NI 3-METHYL-BUTYRYLAMINO]-3-HYDROXY-6-METHYL-HEPTANOIC HETNAM 3 1NI ACID [1-(1-CARBAMOYL-2-NAPHTHALEN-1-YL-ETHYLCARBAMOYL) HETNAM 4 1NI -PROPYL]-AMIDE FORMUL 1NI C45 H58 N6 O7 RESIDUE 1P3 25 CONECT C2 4 C3 1H2C 2H2C 3H2C CONECT C3 4 C2 C4 C20 H3 CONECT C20 4 C3 N1 1H20 2H20 CONECT C4 4 C3 C5 1H4C 2H4C CONECT C5 4 C4 C6 1H5C 2H5C CONECT N1 3 C20 C6 C10 CONECT C6 4 C5 N1 1H6C 2H6C CONECT C7 4 C10 1H7C 2H7C 3H7C CONECT C10 3 N1 C7 O11 CONECT O11 1 C10 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 3H2C 1 C2 CONECT H3 1 C3 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 3H7C 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 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB 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 1HH 2HH 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HH 1 CH CONECT 2HH 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 HP CQ CONECT CA 3 CG CB HA CONECT CB 3 CA CC HB CONECT CC 4 CB CD 1HCC 2HCC CONECT CD 4 CC C1 1HDC 2HDC CONECT CG 3 CA CH CL CONECT CH 3 CG CI HH CONECT CI 3 CH CJ HI CONECT C1 3 CD CR CN CONECT CJ 3 CI CK HJ CONECT CK 3 CJ CL HK CONECT CL 3 CG CK HL CONECT CN 3 C1 HN CO CONECT CO 3 CP CN HO CONECT CQ 3 CP HQ CR CONECT CR 3 C1 CQ HR CONECT HA 1 CA CONECT HB 1 CB CONECT HH 1 CH CONECT HL 1 CL CONECT HI 1 CI CONECT HJ 1 CJ CONECT HK 1 CK CONECT 1HCC 1 CC CONECT 2HCC 1 CC CONECT 1HDC 1 CD CONECT 2HDC 1 CD CONECT HR 1 CR CONECT HN 1 CN CONECT HQ 1 CQ CONECT HP 1 CP CONECT HO 1 CO 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 1HP 2HP 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 1HH 2HH CONECT CI 4 CH CJ 1HI 2HI CONECT CJ 4 CI CK 1HJ 2HJ CONECT CK 4 CJ CL 1HK 2HK CONECT CL 4 CG CK 1HL 2HL CONECT NM 3 CG CN CR CONECT CN 4 NM CO 1HN 2HN CONECT CO 4 CP CN 1HO 2HO CONECT CQ 4 CP CR 1HQ 2HQ CONECT CR 4 NM CQ 1HR 2HR CONECT HB 1 CB CONECT HC 1 CC CONECT HD 1 CD CONECT HE 1 CE CONECT HF 1 CF CONECT 1HP 1 CP CONECT 2HP 1 CP CONECT 1HH 1 CH CONECT 2HH 1 CH CONECT 1HI 1 CI CONECT 2HI 1 CI CONECT 1HJ 1 CJ CONECT 2HJ 1 CJ CONECT 1HK 1 CK CONECT 2HK 1 CK CONECT 1HL 1 CL CONECT 2HL 1 CL CONECT 1HN 1 CN CONECT 2HN 1 CN CONECT 1HO 1 CO CONECT 2HO 1 CO CONECT 1HQ 1 CQ CONECT 2HQ 1 CQ CONECT 1HR 1 CR CONECT 2HR 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 1H12 2H12 CONECT C22 4 C12 OH3 1H22 2H22 CONECT OH3 2 C22 C23 CONECT C13 4 C23 OH4 1H13 2H13 CONECT C23 4 OH3 C13 1H23 2H23 CONECT OH4 2 C13 C24 CONECT C14 4 C24 OH5 1H14 2H14 CONECT C24 4 OH4 C14 1H24 2H24 CONECT OH5 2 C14 C25 CONECT C15 4 C25 OH6 1H15 2H15 CONECT C25 4 OH5 C15 1H25 2H25 CONECT OH6 2 C15 C26 CONECT C16 4 C26 OH7 1H16 2H16 CONECT C26 4 OH6 C16 1H26 2H26 CONECT OH7 2 C16 HO7 CONECT HO2 1 OH2 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H26 1 C26 CONECT 2H26 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 1H2 2H2 CONECT C1 4 O1 1H1 2H1 3H1 CONECT O1 2 C2 C1 CONECT O2 2 C3 C4 CONECT C3 4 C2 O2 1H3 2H3 CONECT C4 4 O2 C5 1H4 2H4 CONECT C5 4 C4 O3 1H5 2H5 CONECT O3 2 C5 C6 CONECT C6 4 O3 C7 1H6 2H6 CONECT C7 4 C6 O4 1H7 2H7 CONECT O4 2 C7 C8 CONECT C8 4 O4 C9 1H8 2H8 CONECT C9 4 C8 O5 1H9 2H9 CONECT O5 2 C9 C10 CONECT C10 4 O5 C11 1H10 2H10 CONECT C11 4 C10 O6 1H11 2H11 CONECT O6 2 C11 HO6 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT HO6 1 O6 END HET 1PG 41 HETNAM 1PG 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)- HETNAM 2 1PG ETHANOL FORMUL 1PG C11 H24 O6 RESIDUE 1PI 33 CONECT C2 4 C3 C17 C1 H2 CONECT C3 4 C2 NE 1H3 2H3 CONECT N 3 C15 1HN 2HN 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 1H17 2H17 CONECT CZ 3 NE NH1 NH2 CONECT NE 3 C3 CZ CD CONECT CD 4 NE CG 1HD 2HD CONECT CG 4 CD C1 1HG 2HG CONECT C1 4 C2 CG 1H1 2H1 CONECT NH1 2 CZ HN1 CONECT NH2 3 CZ 1HN2 2HN2 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1HN 1 N CONECT 2HN 1 N CONECT H15 1 C15 CONECT HO6 1 O6 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT HN1 1 NH1 CONECT 1HN2 1 NH2 CONECT 2HN2 1 NH2 END HET 1PI 33 HETNAM 1PI 3-(1-CARBAMIMIDOYL-PIPERIDIN-3-YL)-L-ALANINE FORMUL 1PI C9 H18 N4 O2 RESIDUE 1PM 58 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 3 C11 C13 H12 CONECT C13 3 N12 C14 N21 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N16 H15 CONECT N16 3 C11 C15 H16 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 1H30 2H30 3H30 CONECT C31 4 C26 C32 1H31 2H31 CONECT C32 3 C31 O33 N34 CONECT O33 1 C32 CONECT N34 3 C32 H35 C36 CONECT C36 4 N34 C41 1H36 2H36 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 1H48 2H48 CONECT O49 2 C45 C48 CONECT H35 1 N34 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT H46 1 C46 CONECT H43 1 C43 CONECT H42 1 C42 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT H25 1 C25 CONECT H22 1 C22 CONECT H23 1 C23 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT H12 1 N12 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H16 1 N16 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H2 1 C2 END HET 1PM 58 HETNAM 1PM N-[(1,3-BENZODIOXOL-5-YL)METHYL]-1-[2-(1H-IMIDAZOL-1- HETNAM 2 1PM YL)PYRIMIDIN-4-YL]- 4-(METHOXYCARBONYL)-PIPERAZINE-2- HETNAM 3 1PM ACETAMIDE FORMUL 1PM C23 H23 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 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C6 C16 O17 H15 CONECT C16 4 C15 1H16 2H16 3H16 CONECT O17 2 C15 C18 CONECT C18 3 O17 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 1H20 2H20 3H20 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT H6 1 C6 CONECT H15 1 C15 CONECT H5 1 C5 CONECT H2 1 C2 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 END HET 1PN 37 HETNAM 1PN (5S,6S)-6-[(R)ACETOXYETH-2-YL]-PENEM-3- HETNAM 2 1PN CARBOXYLATEPROPANE FORMUL 1PN C13 H17 N1 O5 S1 RESIDUE 1PP 51 CONECT O27 2 C17 H27 CONECT C17 4 O27 N16 N18 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 1H15 2H15 3H15 CONECT C14 4 C12 1H14 2H14 3H14 CONECT C13 4 C12 1H13 2H13 3H13 CONECT N8 3 C9 N7 HN8 CONECT N7 3 C11 N8 C5 CONECT C5 3 N7 C4 C6 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 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H16 1 N16 CONECT H17 1 C17 CONECT H27 1 O27 CONECT H18 1 N18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN8 1 N8 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 END HET 1PP 51 HETNAM 1PP (S)-{[(3R)-5-TERT-BUTYL-2-PHENYL-2,3-DIHYDRO-1H- HETNAM 2 1PP PYRAZOL-3-YL]AMINO}[(2,3-DICHLOROPHENYL)AMINO]METHANOL FORMUL 1PP C20 H24 N4 O1 CL2 RESIDUE 1PR 64 CONECT O9' 2 P7' H9' CONECT O8' 2 P7' H8' CONECT 1O0' 1 P7' CONECT O6' 2 C5' P7' CONECT C5' 4 O6' C4' 1H5' 2H5' 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 1HN9 2HN9 CONECT N6 3 C5 C7 HN6 CONECT C5 3 N1 C4 N6 CONECT C7 4 N6 N8 1H7 2H7 CONECT C1" 4 C2" N8 1H" 2H" CONECT C2" 3 C1" C3" O2" CONECT C3" 4 C2" C4" O3" H3" CONECT C4" 4 C3" C5" O4" H4" CONECT C5" 4 C4" O6" 1H5" 2H5" CONECT N8 3 C7 C1" HN8 CONECT O2" 1 C2" CONECT O3" 2 C3" HO3 CONECT O4" 2 C4" HO4 CONECT O6" 2 C5" P7" CONECT P7" 4 O6" 1O2" O8" O9" CONECT 1O2" 1 P7" CONECT O8" 2 P7" H8" CONECT O9" 2 P7" H9" CONECT P7' 4 O9' O8' 1O0' O6' CONECT H8' 1 O8' CONECT H9' 1 O9' CONECT 1H5' 1 C5' CONECT 2H5' 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 1HN9 1 N9 CONECT 2HN9 1 N9 CONECT HN6 1 N6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT HN8 1 N8 CONECT 1H" 1 C1" CONECT 2H" 1 C1" CONECT H3" 1 C3" CONECT HO3 1 O3" CONECT H4" 1 C4" CONECT HO4 1 O4" CONECT 1H5" 1 C5" CONECT 2H5" 1 C5" CONECT H8" 1 O8" CONECT H9" 1 O9" END HET 1PR 64 HETNAM 1PR [(2R,3S,4R,5R)-5-{4-(AMINOCARBONYL)-5-[({[(3R,4R)-3,4- HETNAM 2 1PR DIHYDROXY-2-OXO-5-(PHOSPHONOOXY)PENTYL]AMINO}METHYL) HETNAM 3 1PR AMINO]-1H-IMIDAZOL-1-YL}-3,4-DIHYDROXYTETRAHYDROFURAN- HETNAM 4 1PR 2-YL]METHYL DIHYDROGEN PHOSPHATE FORMUL 1PR C15 H27 N5 O15 P2 RESIDUE 1PS 24 CONECT N1 3 C3 C1 C6 CONECT C1 3 N1 H1 C2 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 1H6 2H6 C7 CONECT C7 4 C6 1H7 2H7 C8 CONECT C8 4 C7 1H8 2H8 S1 CONECT S1 4 C8 O1 O2 O3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 1 S1 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 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 4PT 1H1 2H1 C1 CONECT N2 4PT 1H2 2H2 C2 CONECT C1 4 N1 C2 C6 H1 CONECT C2 4 N2 C1 C3 H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C1 C5 1H6 2H6 CONECT 1H1 1 N1 CONECT 2H1 1 N1 CONECT 1H2 1 N2 CONECT 2H2 1 N2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 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 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 1H6 2H6 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 1H11 2H11 CONECT C12 4 C6 C11 1H12 2H12 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 H8 1 C8 CONECT H14 1 C14 CONECT H9 1 C9 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H22 1 C22 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H10 1 N10 CONECT H16 1 N16 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 1HB 2HB 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 1HB 1 CB CONECT 2HB 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 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* O3* C2* H3* CONECT O3* 2 C3* 3HO2 CONECT C2* 4 C3* O2* C1* H2* CONECT O2* 2 C2* 2HO2 CONECT C1* 4 N1 O4* C2* H1* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H2* 1 C2* CONECT H1* 1 C1* CONECT 2HO2 1 O2* CONECT 3HO2 1 O3* CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 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 1HN1 2HN1 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 1HN4 2HN4 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 END HET 1SA 14 HETNAM 1SA 5-AMINO-1,3,4-THIADIAZOLE-2-SULFONAMIDE FORMUL 1SA C2 H4 N4 O2 S2 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 C11 C2 CONECT C2 3 C1 C3 S7 CONECT C3 3 C4 C2 H3 CONECT S7 4 C2 O7A O7B N8 CONECT N8 3 S7 C9 HN8 CONECT C9 3 N8 O9 N10 CONECT N10 3 C9 C2' H10 CONECT C2' 3 N10 N3' N1' 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 1H13 2H13 3H13 CONECT O11 1 C11 CONECT C8' 4 C4' 1H8' 2H8' 3H8' CONECT C7' 4 C6' 1H7' 2H7' 3H7' CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HN8 1 N8 CONECT H10 1 N10 CONECT 1H8' 1 C8' CONECT 2H8' 1 C8' CONECT 3H8' 1 C8' CONECT H5' 1 C5' CONECT 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT 3H7' 1 C7' END HET 1SM 41 HETSYN 1SM SULFOMETURON METHYL HETNAM 1SM METHYL 2-[({[(4,6-DIMETHYLPYRIMIDIN-2-YL)AMINO] HETNAM 2 1SM CARBONYL}AMINO)SULFONYL]BENZOATE FORMUL 1SM C15 H16 N4 O5 S1 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 C23 N6 CONECT N6 3 C5 C7 C24 CONECT C7 3 N6 C22 C8 CONECT C8 3 C7 C16 N9 CONECT N9 3 C8 C10 C28 CONECT C10 3 N9 C15 C11 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 O33 C26 H25 CONECT C26 4 C25 C27 N31 H26 CONECT C27 4 C26 C28 1H27 2H27 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 1H32 2H32 3H32 CONECT O33 2 C25 C34 CONECT C34 4 O33 1H34 2H34 3H34 CONECT C35 4 C24 1H35 2H35 3H35 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 1H27 1 C27 CONECT 2H27 1 C27 CONECT H28 1 C28 CONECT HN31 1 N31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 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- HETNAM 2 1ST (METHYLAMINO)-6,7,8,9-TETRAHYDRO-5H,14H-5,9-EPOXY-4B, HETNAM 3 1ST 9A,15-TRIAZADIBENZO[B,H]CYCLONONA[1,2,3,4-JKL] HETNAM 4 1ST CYCLOPENTA[E]-AS-INDACEN-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 C11 C2 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 1H13 2H13 3H13 CONECT O11 1 C11 CONECT S7 4 C2 O7A O7B N8 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 C10 C2' CONECT C2' 3 N10 N1' N3' CONECT N1' 2 C2' C6' CONECT C6' 3 N1' C7' N5' CONECT N5' 2 C6' C4' CONECT C4' 3 N5' N3' O4' CONECT N3' 2 C2' C4' CONECT C10 4 N10 1H10 2H10 3H10 CONECT O4' 2 C4' C5' CONECT C5' 4 O4' 1H5' 2H5' 3H5' CONECT C7' 4 C6' 1H7' 2H7' 3H7' CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HN8 1 N8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT 3H7' 1 C7' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 3H5' 1 C5' END HET 1TB 44 HETSYN 1TB TRIBENURON METHYL HETNAM 1TB METHYL 2-[4-METHOXY-6-METHYL-1,3,5-TRAZIN-2-YL(METHYL) HETNAM 2 1TB CARBAMOYLSULFAMOYL]BENZOATE FORMUL 1TB C15 H17 N5 O6 S1 RESIDUE 1TP 59 CONECT N1* 2 C2* C6* CONECT C2* 3 N1* C2A N3* CONECT C2A 4 C2* 1H2A 2H2A 3H2A CONECT N3* 2 C2* C4* CONECT C4* 3 N3* N4* C5* CONECT N4* 3 C4* 1H4* 2H4* CONECT C5* 3 C4* C6* C7* CONECT C6* 3 N1* C5* H6* CONECT C7* 4 C5* 1H7* 2H7* N3 CONECT N3 3 C7* C2 C4 CONECT C2 4 N3 H2 S1 C15 CONECT S1 2 C2 C5 CONECT C5 4 S1 H5 C4 C5A CONECT C4 4 N3 C5 H4 C4A CONECT C4A 4 C4 1H4A 2H4A 3H4A CONECT C5A 4 C5 1H5A 2H5A C5B CONECT C5B 4 C5A 1H5B 2H5B O5G CONECT O5G 2 C5B P1 CONECT P1 4 O5G O11 O12 O13 CONECT O11 2 P1 P2 CONECT O12 2 P1 1H6A CONECT O13 2 P1 3HO1 CONECT P2 4 O11 O21 O22 O23 CONECT O21 1 P2 CONECT O22 2 P2 1H6B CONECT O23 2 P2 3HO2 CONECT C15 4 C2 O25 C35 C25 CONECT O25 2 C15 H25 CONECT C35 4 C15 1H35 2H35 3H35 CONECT C25 3 C15 O35 O45 CONECT O35 1 C25 CONECT O45 2 C25 H45 CONECT H6* 1 C6* CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT 1H4* 1 N4* CONECT 2H4* 1 N4* CONECT 1H7* 1 C7* CONECT 2H7* 1 C7* CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 3H4A 1 C4A CONECT 1H5B 1 C5B CONECT 2H5B 1 C5B CONECT H25 1 O25 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT H45 1 O45 CONECT 1H6A 1 O12 CONECT 1H6B 1 O22 CONECT 3HO1 1 O13 CONECT 3HO2 1 O23 END HET 1TP 59 HETNAM 1TP 1-(2-{(2S,4R,5R)-3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL) HETNAM 2 1TP METHYL]-2-[(1S)-1-CARBOXY-1-HYDROXYETHYL]-4-METHYL-1, HETNAM 3 1TP 3-THIAZOLIDIN-5-YL}ETHOXY)-1,1,3,3-TETRAHYDROXY- HETNAM 4 1TP 1LAMBDA~5~-DIPHOSPHOX-1-EN-2-IUM 3-OXIDE FORMUL 1TP C15 H27 N4 O10 P2 S1 RESIDUE 1TY 41 CONECT N 3 CA 1HN 2HN CONECT CA 4 N C CB HA CONECT CB 4 CA CG 1HB 2HB CONECT C 3 CA O OXT CONECT O 1 C CONECT CG 3 CB CD2 CD1 CONECT CD1 3 CG CE1 OX1 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 HOH CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C3' C1' H2' CONECT C1' 3 C2' C2 C6' CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C3' C5' H4' CONECT C2 4 C1' C1 1H2 2H2 CONECT C1 4 NX1 C2 1H1 2H1 CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD2 1 CD2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H6' 1 C6' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HOH 1 OH CONECT HE1 1 CE1 CONECT HXT 1 OXT END HET 1TY 41 HETNAM 1TY 3-{(3E)-4-HYDROXY-6-OXO-3-[(2-PHENYLETHYL)IMINO] HETNAM 2 1TY CYCLOHEXA-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 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C1 C5 1H6 2H6 CONECT N7 3 C8 C10 C18 CONECT C8 4 N7 C9 C11 H8 CONECT C9 4 C2 C8 1H9 2H9 CONECT C10 4 C1 N7 1H10 2H10 CONECT C11 3 C8 N12 O17 CONECT N12 3 C11 C13 HNC CONECT C13 4 N12 C14 C15 C16 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C13 1H15 2H15 3H15 CONECT C16 4 C13 1H16 2H16 3H16 CONECT O17 1 C11 CONECT C18 4 N7 C19 1H18 2H18 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 1H23 2H23 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 1H39 2H39 3H39 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 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT HNC 1 N12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HOL 1 O21 CONECT HNM 1 N22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT HO 1 O38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 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- HETNAM 2 1UN PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3- HETNAM 3 1UN CARBOXYLIC ACID TERT-BUTYLAMIDE FORMUL 1UN C32 H45 N3 O4 S1 RESIDUE 200 23 CONECT N 3 CA H 1HN CONECT CA 4 N C HA CB CONECT C 3 CA OXT O CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA 1HB 2HB CG CONECT CG 3 CB CD2 CD1 CONECT CD1 3 CG CE1 1HD1 CONECT CD2 3 CG 1HD2 CE2 CONECT CE1 3 CD1 CZ 1HE1 CONECT CE2 3 CD2 1HE2 CZ CONECT CZ 3 CE1 CE2 CL CONECT CL 1 CZ CONECT HXT 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT 1HN 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HD2 1 CD2 CONECT 1HE2 1 CE2 CONECT 1HE1 1 CE1 CONECT 1HD1 1 CD1 END HET 200 23 HETNAM 200 4-CHLORO-L-PHENYLALANINE FORMUL 200 C9 H10 N1 O2 CL1 RESIDUE 201 39 CONECT C4 3 C5 C2 C6 CONECT C2 3 C4 H2 C3 CONECT C3 3 C2 C1 C23 CONECT C1 3 C3 H1 C7 CONECT C7 3 C1 C6 C11 CONECT C6 3 C4 C7 H6 CONECT C23 3 C3 C9 C8 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 C18 C19 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 1HN1 2HN1 CONECT O1 2 C5 HO1 CONECT O2 1 C5 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H19 1 C19 END HET 201 39 HETSYN 201 5-(AMINOCARBONYL)-1,1':4',1''-TERPHENYL-3-CARBOXYLIC HETSYN 2 201 ACID 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 2BR H1 CONECT O2 1BR CONECT O3 1BR CONECT H1 1 O1 END HET 202 5 HETNAM 202 BROMIC ACID FORMUL 202 H1 O3 BR1 RESIDUE 203 16 CONECT O19 1 C18 CONECT C18 3 O19 N17 C13 CONECT N17 3 C18 S16 H17 CONECT C13 3 C18 N12 C14 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 HETNAM 2 203 2,2-DIOXIDE FORMUL 203 C4 H4 N4 O3 S1 RESIDUE 204 22 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 O3 1H2 2H2 CONECT O3 2 C2 C4 CONECT C4 3 O3 C6 O5 CONECT O5 1 C4 CONECT C6 3 C4 C12 C7 CONECT C7 3 C6 H7 N8 CONECT N8 2 C7 C9 CONECT C9 3 N8 N11 N10 CONECT N10 3 C9 1H10 2H10 CONECT N11 2 C9 C12 CONECT C12 3 C6 N11 O13 CONECT O13 2 C12 H13 CONECT H13 1 O13 CONECT H7 1 C7 CONECT 1H10 1 N10 CONECT 2H10 1 N10 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 END HET 204 22 HETNAM 204 2-AMINO-4-HYDROXYPYRIMIDINE-5-CARBOXYLIC ACID ETHYL HETNAM 2 204 ESTER FORMUL 204 C7 H9 N3 O3 RESIDUE 205 27 CONECT C1 3 C2 H1 C6 CONECT C2 3 C1 C3 N17 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C18 C4 CONECT C4 3 C5 H4 C3 CONECT C3 3 C2 C4 O17 CONECT C11 3 C12 C10 CL17 CONECT C10 3 C11 C8 C15 CONECT C8 3 C10 N17 O17 CONECT C12 3 C11 C13 H12 CONECT C14 3 C15 H14 C13 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 H19 1 O19 CONECT H4 1 C4 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H1 1 C1 CONECT H6 1 C6 END HET 205 27 HETNAM 205 2-(2,6-DICHLOROPHENYL)-1,3-BENZOXAZOLE-6-CARBOXYLIC HETNAM 2 205 ACID FORMUL 205 C14 H7 N1 O3 CL2 RESIDUE 207 36 CONECT N1 2 C6 C2 CONECT C2 3 N1 C3 N2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N9 C5 CONECT C5 3 C4 N7 C6 CONECT C6 3 N1 C5 O6 CONECT O6 2 C6 C9 CONECT C9 4 O6 C10 1H9C 2H9C CONECT N7 2 C5 C8 CONECT C8 3 N7 H8 N9 CONECT N9 3 C4 C8 H9 CONECT N2 3 C2 1H2N 2H2N CONECT C10 4 C9 C15 C11 H10 CONECT C11 4 C10 1H11 2H11 C12 CONECT C12 4 C11 1H12 2H12 C13 CONECT C13 4 C12 1H13 2H13 C14 CONECT C14 4 C13 1H14 2H14 C15 CONECT C15 4 C10 C14 1H15 2H15 CONECT 1H2N 1 N2 CONECT 2H2N 1 N2 CONECT H3 1 C3 CONECT H9 1 N9 CONECT H8 1 C8 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT H10 1 C10 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 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 1H30 2H30 3H30 CONECT C28 4 C30 O25 1H28 2H28 CONECT O25 2 C28 C15 CONECT C15 4 O25 C13 C19 H15 CONECT C13 3 C15 O20 O22 CONECT O22 2 C13 HO22 CONECT O20 1 C13 CONECT C19 4 C15 C18 1H19 2H19 CONECT C18 3 C19 C21 C17 CONECT C21 3 C18 C14 H21 CONECT C17 3 C18 C11 H17 CONECT C11 3 C17 C8 C12 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 1H9 2H9 CONECT C3 3 C9 C7 N2 CONECT C7 3 C3 O5 C26 CONECT C26 4 C7 1H26 2H26 3H26 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 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H15 1 C15 CONECT HO22 1 O22 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H21 1 C21 CONECT H17 1 C17 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H14 1 C14 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 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- HETNAM 2 208 YL]METHYL}-1H-INDOL-5-YL)-2-ETHOXYPROPANOIC ACID FORMUL 208 C24 H23 N2 O4 CL1 RESIDUE 209 23 CONECT N1 3 C6 C2 C15 CONECT C2 3 N1 C3 O20 CONECT C3 3 C2 N7 C4 CONECT C4 3 C3 N9 N5 CONECT N5 3 C4 C6 C11 CONECT C6 3 N1 N5 O19 CONECT N7 2 C3 C8 CONECT C8 3 N7 N10 N9 CONECT N9 3 C4 C8 HN9 CONECT N10 3 C8 1H10 2H10 CONECT C11 4 N5 1H11 2H11 3H11 CONECT C15 4 N1 1H15 2H15 3H15 CONECT O19 1 C6 CONECT O20 1 C2 CONECT 1H10 1 N10 CONECT 2H10 1 N10 CONECT HN9 1 N9 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 END HET 209 23 HETNAM 209 8-AMINO-1,3-DIMETHYL-3,7-DIHYDROPURINE-2,6-DIONE FORMUL 209 C7 H9 N5 O2 RESIDUE 20S 68 CONECT C4 3 O17 O7 C7 CONECT C7 4 C4 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 H4 H11 CONECT C12 4 C11 C31 H5 H12 CONECT C1 4 C17 O2 C2 H1 CONECT C2 4 C1 C3 O4 H2 CONECT C3 4 C2 C13 O5 H3 CONECT C13 4 C3 O2 O6 C18 CONECT O2 2 C1 C13 CONECT O4 2 C2 HO4 CONECT C17 4 C1 O1 1H17 2H17 CONECT O1 2 C17 HO1 CONECT C18 4 C13 O3 1H18 2H18 CONECT O3 2 C18 HO3 CONECT O5 2 C3 HO5 CONECT C21 4 O6 O15 C24 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 1H32 2H32 CONECT O17 2 C4 C32 CONECT C31 4 C12 1H31 2H31 3H31 CONECT O7 1 C4 CONECT HO1 1 O1 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H1 1 C1 CONECT H21 1 C21 CONECT H29 1 C29 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H4 1 C11 CONECT H11 1 C11 CONECT H5 1 C12 CONECT H12 1 C12 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT H16 1 C16 CONECT HO13 1 O13 CONECT H27 1 C27 CONECT HO11 1 O11 CONECT H24 1 C24 CONECT HO9 1 O9 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT HO5 1 O5 CONECT H2 1 C2 CONECT HO4 1 O4 END HET 20S 68 HETNAM 20S BETA-D-FRUCTOFURANOSYL 6-O-OCTANOYL-ALPHA-D- HETNAM 2 20S GLUCOPYRANOSIDE FORMUL 20S C20 H36 O12 RESIDUE 210 24 CONECT P1 4 O5 O2 O3 C7 CONECT O2 2 P1 HO2 CONECT O3 2 P1 HO3 CONECT O5 1 P1 CONECT C7 4 P1 C16 O14 P8 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 1H16 2H16 CONECT C19 4 C16 N22 1H19 2H19 CONECT N22 3 C19 1H22 2H22 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO10 1 O10 CONECT HO12 1 O12 CONECT HO14 1 O14 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H22 1 N22 CONECT 2H22 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 1H1 2H1 CONECT C2 4 O1 C1 1H2 2H2 CONECT O3 2 C6 HO3 CONECT C3 4 C4 N1 1H3 2H3 CONECT C4 4 O2 C3 1H4 2H4 CONECT C5 4 C6 N1 1H5 2H5 CONECT C6 4 O3 C5 1H6 2H6 CONECT N1 3 C1 C3 C5 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HO3 1 O3 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 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 C30 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C11 C15 H10 CONECT C11 3 C10 C35 C12 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 C61 C25 CONECT C25 3 C20 C24 H25 CONECT C30 4 C4 C32 C35 N31 CONECT N31 3 C30 N47 C43 CONECT C32 4 C21 C30 1H32 2H32 CONECT C35 4 C11 C30 1H35 2H35 CONECT C40 3 C41 C45 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 N46 C43 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 C66 C62 CONECT C62 3 C61 C63 H62 CONECT C63 3 C62 P71 C64 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 H73 1 O73 CONECT H74 1 O74 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H62 1 C62 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H20 1 C20 CONECT H25 1 C25 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H56 1 O56 CONECT H58 1 O58 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H41 1 C41 CONECT H40 1 C40 CONECT H45 1 C45 CONECT H44 1 C44 END HET 213 76 HETNAM 213 4'-((2S)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4- HETNAM 2 213 [DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)-1, HETNAM 3 213 1'-BIPHENYL-3-YLPHOSPHONIC ACID FORMUL 213 C34 H29 N3 O6 F2 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 C30 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C11 C15 H10 CONECT C11 3 C10 C35 C12 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 C68 C25 CONECT C25 3 C20 C24 H25 CONECT C30 4 C4 C32 C35 N31 CONECT N31 3 C30 N47 C43 CONECT C32 4 C21 C30 1H32 2H32 CONECT C35 4 C11 C30 1H35 2H35 CONECT C40 3 C41 C45 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 N46 C43 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 C67 C63 H62 CONECT C71 4 C67 1H71 2H71 3H71 CONECT C63 3 C62 C64 H63 CONECT C64 3 C61 C63 C65 CONECT C65 3 C64 C70 N66 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 1H71 1 C71 CONECT 2H71 1 C71 CONECT 3H71 1 C71 CONECT H62 1 C62 CONECT H63 1 C63 CONECT H61 1 C61 CONECT H69 1 C69 CONECT H80 1 O80 CONECT H81 1 O81 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H20 1 C20 CONECT H25 1 C25 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H56 1 O56 CONECT H57 1 O57 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H41 1 C41 CONECT H40 1 C40 CONECT H45 1 C45 CONECT H44 1 C44 END HET 214 84 HETNAM 214 6-[4-((2R)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4- HETNAM 2 214 [DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL) HETNAM 3 214 PHENYL]-2-METHYLQUINOLIN-8-YLPHOSPHONIC ACID FORMUL 214 C38 H32 N4 O6 F2 P2 RESIDUE 215 61 CONECT C3 3 N4 C2 C8 CONECT C5 3 C6 N4 N1 CONECT C6 3 C5 C17 C21 CONECT C21 3 C6 C20 H21 CONECT C23 4 C24 O22 1H23 2H23 CONECT C31 4 C32 C30 1H31 2H31 CONECT C32 3 C31 C28 N33 CONECT O34 2 N33 H34 CONECT N33 2 C32 O34 CONECT C30 4 C31 C29 1H30 2H30 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 N1 C7 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 O22 C18 CONECT C18 3 C19 C17 H18 CONECT C17 3 C6 C18 H17 CONECT O22 2 C23 C19 CONECT C24 4 C23 N25 1H24 2H24 CONECT N25 3 C24 C27 C26 CONECT C27 4 N25 1H27 2H27 3H27 CONECT C26 4 N25 1H26 2H26 3H26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H20 1 C20 CONECT HN1 1 N1 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT H34 1 O34 END HET 215 61 HETNAM 215 (1Z)-5-(2-{4-[2-(DIMETHYLAMINO)ETHOXY]PHENYL}-5- HETNAM 2 215 PYRIDIN-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 1H21 2H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 1H23 2H23 CONECT C31 4 C3 C32 1H31 2H31 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 1H61 2H61 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 1H71 2H71 CONECT C72 3 C71 C73 H72 CONECT C73 3 C72 1H73 2H73 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 1H21 1 C21 CONECT 2H21 1 C21 CONECT H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT 1H61 1 C61 CONECT 2H61 1 C61 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT 1H71 1 C71 CONECT 2H71 1 C71 CONECT H72 1 C72 CONECT 1H73 1 C73 CONECT 2H73 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 1H1 2H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 1H6 2H6 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 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 1HM2 2HM2 3HM2 CONECT C2A 3 CM2 N3A N1A CONECT N1A 2 C2A C6A CONECT C6A 3 N1A C5A H6A CONECT C5A 3 C6A C7A C4A CONECT C7A 4 C5A N3 1H7A 2H7A 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 C4 CM6 CONECT CM6 4 C5 CM7 1HM6 2HM6 CONECT CM7 4 CM6 OM7 1HM7 2HM7 CONECT OM7 2 CM7 HOM7 CONECT C4 3 N3 C5 CM4 CONECT CM4 4 C4 1HM4 2HM4 3HM4 CONECT C4A 3 C5A N4A N3A CONECT N4A 3 C4A 1H4A 2H4A CONECT N3A 2 C2A C4A CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT H6A 1 C6A CONECT 1H7A 1 C7A CONECT 2H7A 1 C7A CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT 1HM6 1 CM6 CONECT 2HM6 1 CM6 CONECT 1HM7 1 CM7 CONECT 2HM7 1 CM7 CONECT HOM7 1 OM7 CONECT 1HM4 1 CM4 CONECT 2HM4 1 CM4 CONECT 3HM4 1 CM4 CONECT 1H4A 1 N4A CONECT 2H4A 1 N4A END HET 218 38 HETNAM 218 1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-(2- HETNAM 2 218 HYDROXYETHYL)-2-METHYLPYRIDINIUM FORMUL 218 C14 H19 N4 O1 1+ RESIDUE 219 38 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 1H12 2H12 C21 CONECT O17 1 C7 CONECT O19 2 P9 H19 CONECT C21 3 C12 C28 C24 CONECT C24 4 C21 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 4 C21 C27 1H28 2H28 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H24 1 C24 CONECT 1H25 1 C25 CONECT 1H26 1 C26 CONECT 1H27 1 C27 CONECT 1H28 1 C28 CONECT 2H24 1 C24 CONECT 2H25 1 C25 CONECT 2H26 1 C26 CONECT 2H27 1 C27 CONECT 2H28 1 C28 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H19 1 O19 CONECT H6 1 C6 END HET 219 38 HETSYN 219 PAS219 HETNAM 219 CYCLOHEXYLMETHYL 2-FORMYLPHENYL HYDROGEN PHOSPHATE FORMUL 219 C14 H18 O5 P1 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 N9 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C8 CONECT C7 4 C2 F19 F18 F20 CONECT C8 4 C6 F22 F21 F23 CONECT N9 3 C4 C10 HN9 CONECT C10 4 N9 C11 S14 H10 CONECT C11 4 C10 C16 C12 H11 CONECT C12 3 C11 N13 O15 CONECT N13 3 C12 1H13 2H13 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 1H13 1 N13 CONECT 2H13 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- HETNAM 2 221 CYANO-3-THIOXOPROPANAMIDE FORMUL 221 C12 H9 N3 O1 F6 S1 RESIDUE 222 56 CONECT C13 3 C14 O18 N11 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 N11 C3 CONECT C3 3 C2 CL1 C4 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 N21 N17 CONECT N17 2 N11 C16 CONECT O18 1 C13 CONECT N21 3 C16 C23 C22 CONECT C22 4 N21 C24 1H22 2H22 CONECT C23 3 N21 C33 C37 CONECT C33 3 C23 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 F42 C36 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 1H24 2H24 CONECT C27 4 C24 N30 1H27 2H27 CONECT N30 3 C27 C43 C46 CONECT C43 3 N30 O55 C44 CONECT C44 3 C43 C47 C45 CONECT C45 3 C44 C50 C46 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 1H22 1 C22 CONECT 2H22 1 C22 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H36 1 C36 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H27 1 C27 CONECT 2H27 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- HETNAM 2 222 OXO-1,6-DIHYDROPYRIDAZIN-3-YL]AMINO}PROPYL)-1H- HETNAM 3 222 ISOINDOLE-1,3(2H)-DIONE FORMUL 222 C27 H19 N4 O3 CL2 F1 RESIDUE 22M 34 CONECT C1 3 C2 C9 H1 CONECT C2 3 C1 C3 C6 CONECT C3 3 C2 N5 N4 CONECT N4 2 C3 HN4 CONECT N5 3 C3 1HN5 2HN5 CONECT C6 3 C2 C7 H6 CONECT C7 3 C6 N19 C8 CONECT C8 3 C7 C9 C10 CONECT C9 3 C1 C8 H9 CONECT C10 3 C8 C11 H10 CONECT C11 3 C10 N19 C12 CONECT C12 3 C11 C17 C13 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 1H18 2H18 3H18 CONECT N19 3 C7 C11 HN19 CONECT H1 1 C1 CONECT HN4 1 N4 CONECT 1HN5 1 N5 CONECT 2HN5 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 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 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 1H19 2H19 CONECT C10 3 C9 C11 O10 CONECT O10 2 C10 C18 CONECT C18 4 O10 1H18 2H18 3H18 CONECT C20 4 C19 N21 1H20 2H20 CONECT N21 3 C20 C22 C26 CONECT C22 4 N21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 C27 H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 N21 C25 1H26 2H26 CONECT C27 4 C24 C28 1H27 2H27 CONECT C28 4 C27 C27' 1H28 2H28 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' 3C13' C14' H7' CONECT C8' 3 C9' C14' H8' CONECT C9' 3 C8' C10' H9' CONECT C11' 3C15' C10' H11' CONECT C12' 3 C4' C5' C17' CONECT C13' 3 C6' N7' C16' CONECT C14' 3 N7' C8' C15' CONECT C15' 3C11' C14' C16' CONECT C16' 3C13' C15' C17' CONECT C17' 3 C1' C12' C16' CONECT C19' 4 N2' C20' 3H19 4H19 CONECT C10' 3 C9' C11' O10' CONECT O10' 2C10' C18' CONECT C18' 4O10' 4H18 5H18 6H18 CONECT C20' 4C19' N21' 3H20 4H20 CONECT N21' 3C20' C22' C26' CONECT C22' 4N21' C23' 3H22 4H22 CONECT C23' 4C22' C24' 3H23 4H23 CONECT C24' 4C23' C25' C27' H24' CONECT C25' 4C24' C26' 3H25 4H25 CONECT C26' 4N21' C25' 3H26 4H26 CONECT C27' 4 C28 C24' 3H27 4H27 CONECT H1 1 C1 CONECT H1' 1 C1' CONECT H3 1 C3 CONECT H3' 1 C3' CONECT H4 1 C4 CONECT H4' 1 C4' CONECT H5 1 C5 CONECT H5' 1 C5' CONECT H6 1 C6 CONECT H6' 1 C6' CONECT H7 1 N7 CONECT H7' 1 N7' CONECT H8 1 C8 CONECT H8' 1 C8' CONECT H9 1 C9 CONECT H9' 1 C9' CONECT H11 1 C11 CONECT H11' 1C11' CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 4H18 1C18' CONECT 5H18 1C18' CONECT 6H18 1C18' CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1C19' CONECT 4H19 1C19' CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1C20' CONECT 4H20 1C20' CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1C22' CONECT 4H22 1C22' CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1C23' CONECT 4H23 1C23' CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1C25' CONECT 4H25 1C25' CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1C26' CONECT 4H26 1C26' CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1C27' CONECT 4H27 1C27' CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H24 1 C24 CONECT H24' 1C24' END HET 232 113 HETSYN 232 BIS INTERCALATOR D232 HETNAM 232 1,3-DI[[[10-METHOXY-7H-PYRIDO[4,3-C]CARBAZOL-2-IUMYL]- HETNAM 2 232 ETHYL]-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 H6 1 O2 CONECT H7 1 O3 CONECT H8 1 O4 CONECT H9 1 C6 CONECT H10 1 C6 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- HETNAM 2 233 2-YLCARBAMOYL)-PENTYL]-CARBAMIC ACID METHYL ESTER FORMUL 233 C14 H26 N2 O8 RESIDUE 234 46 CONECT C1 3 C6 C2 F1 CONECT C2 3 C1 C7 C3 CONECT C3 3 C2 H3 C4 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 H5 C6 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 C16 C15 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 H8 C41 CONECT C32 3 O3 C33 C37 CONECT C33 3 C32 H33 C34 CONECT C34 3 C33 H34 C35 CONECT C35 3 C34 H35 C36 CONECT C36 3 C35 O14 C37 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 1H39 2H39 3H39 CONECT O14 2 C36 H14 CONECT O3 2 C32 C40 CONECT C40 4 O3 C41 1H40 2H40 CONECT C41 3 C8 C40 H41 CONECT F1 1 C1 CONECT HO1 1 O1 CONECT H15 1 C15 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H41 1 C41 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H14 1 O14 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 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 N1 O7 F1 RESIDUE 239 42 CONECT N18 2 H18 C17 CONECT C17 3 N18 N19 C12 CONECT N19 3 C17 1H19 2H19 CONECT C12 3 C17 C13 C11 CONECT C13 3 C12 H13 C3 CONECT C3 3 C13 C4 C2 CONECT C4 3 C3 H4 C5 CONECT C5 3 C4 H5 C6 CONECT C6 3 C5 C1 C23 CONECT C1 3 C6 H1 C2 CONECT C2 3 C3 C1 C10 CONECT C10 3 C2 H10 C11 CONECT C11 3 C12 C10 H11 CONECT C23 3 C6 O35 N24 CONECT O35 1 C23 CONECT N24 3 C23 H24 C25 CONECT C25 3 N24 C30 C26 CONECT C30 3 C25 H30 C29 CONECT C29 3 C30 H29 C28 CONECT C28 3 C29 C27 C37 CONECT C27 3 C28 H27 C26 CONECT C26 3 C25 C27 H26 CONECT C37 4 C28 1H37 2H37 N38 CONECT N38 3 C37 1H38 2H38 CONECT H18 1 N18 CONECT 1H19 1 N19 CONECT 2H19 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 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 N38 CONECT 2H38 1 N38 END HET 239 42 HETSYN 239 6-[N-(4-(AMINOMETHYL)PHENYL)CARBAMYL]-2- HETSYN 2 239 NAPHTHALENECARBOXAMIDINE HETNAM 239 6-[(Z)-AMINO(IMINO)METHYL]-N-[4-(AMINOMETHYL)PHENYL]- HETNAM 2 239 2-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 CAP CLAR CONECT CLAR 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 C5 N1 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 1HAZ 2HAZ CONECT CBA 4 CAZ 1HBA 2HBA 3HBA 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 1HAF 2HAF CONECT CAE 4 CAF CAD 1HAE 2HAE CONECT CAD 4 CAE CAC 1HAD 2HAD CONECT CAC 4 CAD CAA 1HAC 2HAC CONECT CAA 4 CAG CAC NAB HAA CONECT NAB 3 CAA 1HAB 2HAB CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT 3HBA 1 CBA CONECT 1HAZ 1 CAZ CONECT 2HAZ 1 CAZ CONECT H8 1 C8 CONECT HN6 1 N6 CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAS 1 CAS CONECT HN2 1 N2 CONECT HAG 1 CAG CONECT 1HAF 1 CAF CONECT 2HAF 1 CAF CONECT 1HAE 1 CAE CONECT 2HAE 1 CAE CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT HAA 1 CAA CONECT 1HAB 1 NAB CONECT 2HAB 1 NAB END HET 23D 51 HETNAM 23D N2-[(1R,2S)-2-AMINOCYCLOHEXYL]-N6-(3-CHLOROPHENYL)-9- HETNAM 2 23D ETHYL-9H-PURINE-2,6-DIAMINE FORMUL 23D C19 H24 N7 CL1 RESIDUE 23F 21 CONECT N 3 CA HN HN2 CONECT CA 3 N C CB CONECT C 3 CA O OXT CONECT O 2 C HO CONECT CB 3 CA 2HB CG CONECT CG 3 CB CD2 CD1 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG HD2 CE2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 HE2 CZ CONECT CZ 3 CE1 CE2 HZ CONECT OXT 1 C CONECT HO 1 O CONECT HN 1 N CONECT HN2 1 N CONECT 2HB 1 CB CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HE1 1 CE1 CONECT HD1 1 CD1 END HET 23F 21 HETSYN 23F DEHYDROPHENYLALANINE HETNAM 23F (2Z)-2-AMINO-3-PHENYLACRYLIC ACID FORMUL 23F C9 H9 N1 O2 RESIDUE 23M 34 CONECT C1 3 C16 C5 C2 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 1H12 2H12 3H12 CONECT C13 3 C2 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C17 C16 CONECT C16 3 C1 C15 H16 CONECT C17 3 C15 N19 N18 CONECT N18 2 C17 HN18 CONECT N19 3 C17 1H19 2H19 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 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HN18 1 N18 CONECT 1H19 1 N19 CONECT 2H19 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 3SEL CZ3 HZ2 CONECT CZ3 3 CD2 CZ2 HZ3 CONECT CB 4 CG CA 1HB 2HB 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 HXT 1 OXT CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT H 1 N CONECT HN2 1 N END HET 23S 24 HETNAM 23S (S)-2-AMINO-3-(6H-SELENOLO[2,3-B]-PYRROL-4-YL)- HETNAM 2 23S PROPIONIC ACID FORMUL 23S C9 H10 N2 O2 SE1 RESIDUE 23T 45 CONECT PA 4 O5* O3A O1A O2A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* C2* N1 H1* CONECT N1 3 C1* C2 C6 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 C5 O4 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 1H5M 2H5M 3H5M CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C3* 4 C4* C2* 1H3* 2H3* 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 O2G O1G O3G CONECT O1G 2 PG HO1G CONECT O2G 1 PG CONECT O3G 2 PG HO3G CONECT HO2A 1 O2A CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H6 1 C6 CONECT HN3 1 N3 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT 1H3* 1 C3* CONECT 2H3* 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 244 31 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C13 C3 CONECT C3 3 C2 C4 O9 CONECT C4 3 C3 C11 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O12 CONECT O9 2 C3 C10 CONECT C10 3 O9 C18 C11 CONECT C11 3 C4 C10 H11 CONECT O12 2 C6 H12 CONECT C13 4 C2 C14 1H13 2H13 CONECT C14 2 C13 N17 CONECT N17 1 C14 CONECT C18 3 C10 C23 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 O28 C22 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT O28 2 C21 H28 CONECT H28 1 O28 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H11 1 C11 CONECT H5 1 C5 CONECT H12 1 O12 CONECT H1 1 C1 CONECT 1H13 1 C13 CONECT 2H13 1 C13 END HET 244 31 HETNAM 244 [5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-YL] HETNAM 2 244 ACETONITRILE FORMUL 244 C16 H11 N1 O3 RESIDUE 24A 61 CONECT C0A 4 C1A 1H0A 2H0A 3H0A CONECT C1A 4 C0A N9A 1H1A 2H1A CONECT N9A 3 C1A C8A C4A CONECT C4A 3 N9A C5A N3A 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 CR6 CR2 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 1HAB 2HAB 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 1HS1 2HS1 CONECT CS1 4 NS1 CS6 CS2 HS1 CONECT CS2 4 CS1 CS3 1HS2 2HS2 CONECT CS3 4 CS2 CS4 1HS3 2HS3 CONECT CS4 4 C2A CS3 CS5 HS4 CONECT CS5 4 CS4 CS6 1HS5 2HS5 CONECT CS6 4 CS1 CS5 1HS6 2HS6 CONECT 1H0A 1 C0A CONECT 2H0A 1 C0A CONECT 3H0A 1 C0A CONECT 1H1A 1 C1A CONECT 2H1A 1 C1A CONECT H8A 1 C8A CONECT H6A 1 N6A CONECT HR6 1 CR6 CONECT HR5 1 CR5 CONECT HR3 1 CR3 CONECT HR2 1 CR2 CONECT HA1 1 OA1 CONECT 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT HB1 1 OB1 CONECT HB2 1 OB2 CONECT HS4 1 CS4 CONECT 1HS5 1 CS5 CONECT 2HS5 1 CS5 CONECT 1HS6 1 CS6 CONECT 2HS6 1 CS6 CONECT HS1 1 CS1 CONECT 1HS1 1 NS1 CONECT 2HS1 1 NS1 CONECT 1HS2 1 CS2 CONECT 2HS2 1 CS2 CONECT 1HS3 1 CS3 CONECT 2HS3 1 CS3 END HET 24A 61 HETNAM 24A {[(4-{[2-(4-AMINOCYCLOHEXYL)-9-ETHYL-9H-PURIN-6-YL] HETNAM 2 24A AMINO}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 1H7 2H7 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 END HET 24B 16 HETSYN 24B 2,4-DIFLUOROBENZYL ALCOHOL 2,4-DIFLUORO-1- HETSYN 2 24B (HYDROXYMETHYL)BENZENE HETNAM 24B (2,4-DIFLUOROPHENYL)METHANOL FORMUL 24B C7 H6 O1 F2 RESIDUE 24I 37 CONECT O5 1 C14 CONECT C14 3 O5 O6 C13 CONECT O6 2 C14 H6 CONECT C13 4 C14 C12 1H13 2H13 CONECT C12 4 C13 C10 1H12 2H12 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 1H7C 2H7C CONECT P1 4 C7 O1 O2 C6 CONECT O1 1 P1 CONECT O2 2 P1 H20 CONECT C6 4 P1 C8 1H6C 2H6C 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 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H10 1 C10 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT H4 1 O4 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT H5 1 C5 CONECT HA 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H20 1 O2 END HET 24I 37 HETNAM 24I (2S)-2-{[HYDROXY(4-IODOBENZYL)PHOSPHORYL]METHYL} HETNAM 2 24I PENTANEDIOIC ACID FORMUL 24I C13 H16 O6 I1 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 1HN 2HN CONECT CM 4 C4 1HM 2HM 3HM CONECT H5 1 C5 CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 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 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 C25 C26 CONECT C20 3 C15 C19 C21 CONECT C23 4 C16 1H23 2H23 3H23 CONECT C24 4 C16 1H24 2H24 3H24 CONECT C25 4 C19 1H25 2H25 3H25 CONECT C26 4 C19 1H26 2H26 3H26 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 HO2 1 O2 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H21 1 C21 CONECT H22 1 C22 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 END HET 254 57 HETSYN 254 SR11254 HETNAM 254 6-[HYDROXYIMINO-(5,5,8,8-TETRAMETHYL-5,6,7,8- HETNAM 2 254 TETRAHYDRO-NAPHTALEN-2-YL)-METHYL]-NAPHTALENE-2- HETNAM 3 254 CARBOXYLIC ACID FORMUL 254 C26 H27 N1 O3 RESIDUE 256 21 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C7 C5 CONECT C5 3 C4 H5 C6 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 S10 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 H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H9 1 O9 CONECT H12 1 O12 END HET 256 21 HETSYN 256 RU79256 HETNAM 256 PHENYL(SULFO)ACETIC ACID FORMUL 256 C8 H7 O5 S1 RESIDUE 25A 105 CONECT O1P 2 P H1P CONECT P 4 O1P O5* O2P O3P CONECT O2P 2 P H2P CONECT O3P 1 P CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* O4* 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 C4 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 1HN6 2HN6 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* O15* O11P O12P CONECT O11P 2 P1 H11P CONECT O12P 1 P1 CONECT O15* 2 P1 C15* CONECT C15* 4O15* C14* CONECT C14* 4C15* C13* O14* H14* CONECT O14* 2C14* C11* CONECT C11* 4O14* C12* N19 H11* CONECT N19 3C11* 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 1H16 2H16 CONECT C12* 4C11* O12* C13* H12* CONECT O12* 2C12* P2 CONECT C13* 4C14* C12* O13* H13* CONECT O13* 2C13* H1 CONECT P2 4O12* O25* O21P O22P CONECT O21P 2 P2 H21P CONECT O22P 1 P2 CONECT O25* 2 P2 C25* CONECT C25* 4O25* C24* CONECT C24* 4C25* O24* C23* H24* CONECT O24* 2C24* C21* CONECT C21* 4O24* N29 C22* H21* CONECT N29 3C21* 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 1H26 2H26 CONECT C22* 4C21* C23* O22* H22* CONECT O22* 2C22* H5 CONECT C23* 4C24* C22* O23* H23* CONECT O23* 2C23* H4 CONECT 1H26 1 N26 CONECT 2H26 1 N26 CONECT H22 1 C22 CONECT H28 1 C28 CONECT H21* 1C21* CONECT H24* 1C24* CONECT 1C25* CONECT 1C25* CONECT H21P 1O21P CONECT H12* 1C12* CONECT H13* 1C13* CONECT H1 1O13* CONECT H14* 1C14* CONECT 1C15* CONECT 1C15* CONECT H11P 1O11P CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H2 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H1P 1 O1P CONECT H2P 1 O2P CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H3 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H11* 1C11* CONECT H18 1 C18 CONECT H12 1 C12 CONECT 1H16 1 N16 CONECT 2H16 1 N16 CONECT H23* 1C23* CONECT H4 1O23* CONECT H22* 1C22* CONECT H5 1O22* END HET 25A 105 HETNAM 25A 5'-O-MONOPHOSPHORYLADENYLYL(2'->5')ADENYLYL(2'->5') HETNAM 2 25A ADENOSINE 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 1HN 2HN CONECT CM 4 C5 1HM 2HM 3HM CONECT HN3 1 N3 CONECT H4 1 C4 CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 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 C6 H1 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O8 C6 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 H4 1 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 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 1H10 2H10 3H10 CONECT N6 3 C10 C9 C6 CONECT C9 4 N6 1H9 2H9 3H9 CONECT C6 3 N6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT C4 3 C5 N9 N3 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 C2* O4* H1* CONECT O4* 2 C1* C4* CONECT C4* 4 O4* C3* C5* H4* CONECT C5* 4 C4* O5* 1H5* 2H5* CONECT O5* 2 C5* H5* CONECT C2* 4 C1* O2* C3* H2* CONECT O2* 2 C2* 2HO* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* 3HO* CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT H8 1 C8 CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H3* 1 C3* CONECT 3HO* 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H5* 1 O5* CONECT H2 1 C2 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 C5 C1 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 C8 C12 CONECT C12 3 C7 C11 F2 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 H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 END HET 26C 25 HETNAM 26C 2',6'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID FORMUL 26C C13 H8 O2 F2 RESIDUE 26D 15 CONECT N1 3 C3 1HN1 2HN1 CONECT C3 3 N1 C5 N3 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 1HN2 2HN2 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H4 1 C4 CONECT 1HN2 1 N2 CONECT 2HN2 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 1HN2 2HN2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 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 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 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 1H2 2H2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H2 1 N2 CONECT 2H2 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 O24 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O10 C4 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 C18 C14 CONECT C14 3 C13 O23 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 O22 C17 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 H22 1 O22 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H23 1 O23 CONECT H15 1 C15 CONECT H2 1 C2 CONECT H24 1 O24 CONECT H6 1 C6 CONECT H5 1 C5 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 1H21 2H21 3H21 CONECT C20 3 C19 C23 N3 CONECT C23 4 C20 1H23 2H23 3H23 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 1H7C 2H7C 3H7C 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 1H24 2H24 CONECT C27 4 C24 N5 1H27 2H27 CONECT N5 3 C27 C28 C26 CONECT C28 4 N5 1H28 2H28 3H28 CONECT C26 4 N5 C25 1H26 2H26 CONECT C25 4 C26 N4 1H25 2H25 CONECT N4 3 C22 C24 C25 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 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 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 3H7C 1 C7 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H25 1 C25 CONECT 2H25 1 C25 END HET 274 69 HETSYN 274 MET KINASE INHIBITOR HETNAM 274 (3Z)-N-(3-CHLOROPHENYL)-3-({3,5-DIMETHYL-4-[(4- HETNAM 2 274 METHYLPIPERAZIN-1-YL)CARBONYL]-1H-PYRROL-2-YL} HETNAM 3 274 METHYLENE)-N-METHYL-2-OXOINDOLINE-5-SULFONAMIDE FORMUL 274 C28 H30 N5 O4 CL1 S1 RESIDUE 288 47 CONECT C1 3 C3 C4 C2 CONECT C2 3 C1 C6 N5 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 CL11 C9 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 1H14 2H14 CONECT C15 3 C14 N16 O17 CONECT N16 3 C15 C19 C18 CONECT O17 1 C15 CONECT C18 4 N16 C21 C20 H18 CONECT C19 4 N16 C22 1H19 2H19 CONECT C20 4 C18 C23 1H20 2H20 CONECT C21 4 C18 C24 1H21 2H21 CONECT C22 4 C19 O25 1H22 2H22 CONECT C23 4 C20 C24 1H23 2H23 CONECT C24 4 C21 C23 1H24 2H24 CONECT O25 2 C22 H25 CONECT H25 1 O25 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H12 1 N12 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H6 1 C6 CONECT HN5 1 N5 CONECT H18 1 C18 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H20 1 C20 CONECT 2H20 1 C20 END HET 288 47 HETNAM 288 5-CHLORO-1H-INDOLE-2-CARBOXYLIC ACID{[CYCLOPENTYL-(2- HETNAM 2 288 HYDROXY-ETHYL)-CARBAMOYL]-METHYL}-AMIDE FORMUL 288 C18 H22 N3 O3 CL1 RESIDUE 292 39 CONECT C1 4 C2 C3 1H1C 2H1C CONECT C2 4 C1 C3 1H2C 2H2C 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 1H11 2H11 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 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 N7 CONECT H9 1 N9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H20 1 C20 END HET 292 39 HETSYN 292 PNU-292137 INHIBITOR HETNAM 292 N-(3-CYCLOPROPYL-1H-PYRAZOL-5-YL)-2-(2-NAPHTHYL) HETNAM 2 292 ACETAMIDE FORMUL 292 C18 H17 N3 O1 RESIDUE 299 25 CONECT C1 3 H1 C6 C2 CONECT C2 3 C1 C7 C3 CONECT C3 3 C2 H3 C4 CONECT C4 3 C3 C11 C5 CONECT C5 3 C4 C6 O13 CONECT C6 3 C1 C5 C12 CONECT C7 4 C2 1H7 2H7 3H7 CONECT C11 3 C4 H11 O20 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 H12 1 C12 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT H11 1 C11 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 1H10 2H10 CONECT C11 4 C10 C12 C16 H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C11 C15 1H16 2H16 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 H2 1 N2 CONECT H8 1 C8 CONECT H7 1 N7 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 END HET 2A6 45 HETNAM 2A6 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE FORMUL 2A6 C18 H21 N5 O1 RESIDUE 2AA 75 CONECT C13 4 N5 1H13 2H13 3H13 CONECT N5 3 C13 C11 C12 CONECT C12 4 N5 1H12 2H12 3H12 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* N4 O3* O4* CONECT O3* 1 S1 CONECT O4* 1 S1 CONECT N4 3 S1 C1* HN4 CONECT C1* 4 N4 C9 1H1* 2H1* CONECT C9 4 C1* O2* 1H9 2H9 CONECT O2* 2 C9 P2 CONECT P2 4 O2* O8 O1* O9 CONECT O1* 1 P2 CONECT O9 2 P2 HO9 CONECT O8 2 P2 P1 CONECT P1 4 O8 O5 O7 O6 CONECT O7 1 P1 CONECT O6 2 P1 HO6 CONECT O5 2 P1 C14 CONECT C14 4 O5 C8 1H14 2H14 CONECT C8 4 C14 O2 H8 C7 CONECT O2 2 C8 C5 CONECT C7 4 C8 C6 H7 O4 CONECT O4 2 C7 HO4 CONECT C6 4 C7 O3 H6 C5 CONECT O3 2 C6 HO3 CONECT C5 4 O2 C6 H5 N3 CONECT N3 3 C5 C4 C1 CONECT C4 3 N3 H4 C3 CONECT C3 3 C4 H3 C2 CONECT C2 3 C3 N1 N2 CONECT N2 3 C2 1HN2 2HN2 CONECT N1 2 C2 C1 CONECT C1 3 N3 N1 O1 CONECT O1 1 C1 CONECT HO3 1 O3 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H8 1 C8 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT HO6 1 O6 CONECT HO9 1 O9 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H1* 1 C1* CONECT 2H1* 1 C1* CONECT HN4 1 N4 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 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT H7 1 C7 CONECT HO4 1 O4 CONECT H4 1 C4 CONECT H3 1 C3 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 END HET 2AA 75 HETNAM 2AA 5'-O-{[({[2-({[5-(DIMETHYLAMINO)NAPHTHALEN-1-YL] HETNAM 2 2AA SULFONYL}AMINO)ETHYL]OXY}PHOSPHINATO)OXY]PHOSPHINATO} HETNAM 3 2AA CYT FORMUL 2AA C23 H31 N5 O13 P2 S1 RESIDUE 2AB 23 CONECT C1 4 C2 N9 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 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 1HN9 2HN9 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1HN9 1 N9 CONECT 2HN9 1 N9 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H12 1 O12 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 1HN 2HN 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 1H8 2H8 3H8 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HO 1 O CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 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* 1H5* 2H5* 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 1H6N 2H6N 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* 1HN 2HN CONECT H5* 1 O5* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H1* 1 C1* CONECT HA 1 O3* CONECT H2* 1 C2* CONECT 1HN 1 N CONECT 2HN 1 N CONECT H8 1 C8 CONECT 1H6N 1 N6 CONECT 2H6N 1 N6 CONECT H2 1 C2 END HET 2AD 33 HETNAM 2AD 2'-AMINO-2'-DEOXYADENOSINE FORMUL 2AD C10 H14 N6 O3 RESIDUE 2AF 15 CONECT N 3 C1 1HN 2HN 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 1HN 1 N CONECT 2HN 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 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 1HN1 2HN1 CONECT O2 1 C2 CONECT HN7 1 N7 CONECT HN3 1 N3 CONECT 1HN1 1 N1 CONECT 2HN1 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 2HOP CONECT O3P 2 P 3HOP CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 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 H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 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 HN 1 N CONECT HO3 1 O3 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 H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 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 1HN 2HN CONECT CA 4 N C HCA CB CONECT C 4 CA OXT 1HC 2HC CONECT CB 4 CA 1HCB 2HCB CG CONECT CG 4 CB 1HCG 2HCG CD CONECT CD 4 CG 1HCD 2HCD CE CONECT CE 4 CD 1HCE 2HCE 3HCE CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT 1HC 1 C CONECT 2HC 1 C CONECT HCA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT 1HCG 1 CG CONECT 2HCG 1 CG CONECT 1HCD 1 CD CONECT 2HCD 1 CD CONECT 1HCE 1 CE CONECT 2HCE 1 CE CONECT 3HCE 1 CE 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 N C3 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 1HN 2HN CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT 1HN 1 N CONECT 2HN 1 N END HET 2AP 14 HETNAM 2AP 2-AMINOPYRIDINE FORMUL 2AP C5 H7 N2 1+ RESIDUE 2AR 38 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* 1H5* 2H5* C4* CONECT C4* 4 C5* H4* CX* C3* CONECT CX* 4 C4* 1HX* 2HX* C1* CONECT C1* 4 CX* H1* N9 C2* CONECT N9 3 C1* C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 H2 N1 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 1H6 2H6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2* 4 C1* 2H2* 1H2* C3* CONECT C3* 4 C4* C2* H3* O3* CONECT O3* 2 C3* H3T CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT 1HX* 1 CX* CONECT 2HX* 1 CX* CONECT H1* 1 C1* CONECT H2 1 C2 CONECT 1H6 1 N6 CONECT 2H6 1 N6 CONECT H8 1 C8 CONECT 2H2* 1 C2* CONECT 1H2* 1 C2* CONECT H3* 1 C3* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT H3T 1 O3* END HET 2AR 38 HETSYN 2AR [ADENIN-9-YL-3-HYDROXY-CYCLOPENTAN-5-YL]-METHYL-5'- HETSYN 2 2AR PHOSPHATE 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 1HBB 2HBB 3HBB 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 HA 1 CA CONECT HOD2 1 OD2 CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 3HBB 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 O5* O3P O1P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* O4* H4* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* C2* N1 H1* CONECT N1 3 C1* C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 1H5M 2H5M 3H5M CONECT C2* 4 C1* O2* C3* H2* CONECT O2* 2 C2* CB' CONECT CB' 4 O2* CC' 1HB' 2HB' CONECT CC' 3 CB' CD' HC' CONECT CD' 3 CC' 1HD' 2HD' CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H3T CONECT O3P 2 P 3HOP CONECT 1HD' 1 CD' CONECT 2HD' 1 CD' CONECT HC' 1 CC' CONECT 1HB' 1 CB' CONECT 2HB' 1 CB' CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT H1* 1 C1* CONECT H6 1 C6 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT HN3 1 N3 CONECT 2HOP 1 O2P END HET 2AT 44 HETNAM 2AT 2'-O-ALLYL THYMIDINE-5'-MONOPHOSPHATE FORMUL 2AT C13 H19 N2 O9 P1 RESIDUE 2AU 33 CONECT O3P 1 P CONECT P 3 O3P O1P O5* CONECT O1P 2 P 1H1P CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* C1* N2* 1H2* 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* 1HA 2H2* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H6 1 C6 CONECT H3 1 N3 CONECT H5 1 C5 CONECT 1H2* 1 C2* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT 1HA 1 N2* CONECT 2H2* 1 N2* CONECT 1H1P 1 O1P END HET 2AU 33 HETNAM 2AU 2'-AMINOURIDINE FORMUL 2AU C9 H13 N3 O7 P1 RESIDUE 2AZ 66 CONECT C1 4 C6 C4 1H1 2H1 CONECT C9 4 C11 C4 N38 H9 CONECT C11 3 C9 N22 N12 CONECT C14 3 C15 C21 N13 CONECT C15 3 C14 CL2 C16 CONECT C16 3 C15 C18 H16 CONECT C21 3 C14 O37 N22 CONECT C27 3 C29 C26 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 1H6 2H6 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 1H23 2H23 CONECT C26 3 C27 C35 C23 CONECT C29 3 C27 C31 H29 CONECT O37 1 C21 CONECT N38 3 C9 C51 C39 CONECT C39 4 N38 C42 1H39 2H39 CONECT C42 4 C39 C45 1H42 2H42 CONECT C45 4 C42 N48 1H45 2H45 CONECT N48 3 C45 1H48 2H48 CONECT C51 3 N38 C53 O52 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 C63 C59 CONECT C59 3 C58 C61 H59 CONECT C61 3 C53 C59 H61 CONECT C63 4 C58 1H63 2H63 3H63 CONECT 1H1 1 C1 CONECT 2H1 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT H18 1 C18 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H29 1 C29 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H48 1 N48 CONECT 2H48 1 N48 CONECT H54 1 C54 CONECT H56 1 C56 CONECT H59 1 C59 CONECT H61 1 C61 CONECT 1H63 1 C63 CONECT 2H63 1 C63 CONECT 3H63 1 C63 END HET 2AZ 66 HETNAM 2AZ N-(3-AMINOPROPYL)-N-[(R)-(3-BENZYL-5-CHLORO-4-OXO-3,4- HETNAM 2 2AZ DIHYDROPYRROLO[2,1-F][1,2,4]TRIAZIN-2-YL)(CYCLOPROPYL) HETNAM 3 2AZ METHYL]-4-METHYLBENZAMIDE FORMUL 2AZ C28 H30 N5 O2 CL1 RESIDUE 2BD 46 CONECT P 4 O5* O1P O3P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* H4* C3* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* N9 H1* C2* CONECT O6 1 C6 CONECT C6 3 O6 C5 N1 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 H8 N9 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 HAN CAO CONECT CAL 3 CAN CAM 2HAL CONECT CAM 3 CAL 1HAM 2HAM CONECT CAO 4 CAN 1HAO 2HAO OAP CONECT OAP 2 CAO HAP CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H3T CONECT 1HAM 1 CAM CONECT 2HAM 1 CAM CONECT 2HAL 1 CAL CONECT HAN 1 CAN CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT 1HAO 1 CAO CONECT 2HAO 1 CAO CONECT HAP 1 OAP CONECT H3T 1 O3* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P END HET 2BD 46 HETNAM 2BD N1-(1-HYDROXY-3-BUTEN-2(S)-YL)-2'-DEOXYINOSINE MONO HETNAM 2 2BD PHOSPHORIC 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 2HOP CONECT O3P 2 P 3HOP CONECT N 3 C7 C19 HN CONECT C19 4 C8 N 1H19 2H19 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT HN 1 N CONECT H7 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 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 1H19 1 C19 CONECT 2H19 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 1HP1 2HP1 CONECT C02 4 NP1 C03 H02 C06 CONECT C03 3 C02 O04 O05 CONECT O04 2 C03 H04 CONECT O05 1 C03 CONECT C06 4 C02 1H06 2H06 C07 CONECT C07 4 C06 1H07 2H07 C08 CONECT C08 3 C07 H08 C09 CONECT C09 3 C08 H09 B CONECT B 4 C09 O11 O12 O13 CONECT O11 2 B H11 CONECT O12 2 B H12 CONECT O13 2 B H13 CONECT H02 1 C02 CONECT 2HP1 1 NP1 CONECT 1HP1 1 NP1 CONECT 1H06 1 C06 CONECT 2H06 1 C06 CONECT 1H07 1 C07 CONECT 2H07 1 C07 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H11 1 O11 CONECT H12 1 O12 CONECT H13 1 O13 CONECT H04 1 O04 END HET 2BH 26 HETSYN 2BH DEHYDRO-2(S)-AMINO-6-BORONOHEXANOIC ACID HETNAM 2BH [(1E,5S)-5-AMINO-5-CARBOXYPENT-1-ENYL](TRIHYDROXY) HETNAM 2 2BH BORATE(1-) FORMUL 2BH C6 H13 N1 O5 B1 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 1HD 2HD CONECT CE 4 CD 1HE 2HE 3HE 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 1HJ 2HJ 3HJ 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 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 3HE 1 CE CONECT 1HJ 1 CJ CONECT 2HJ 1 CJ CONECT 3HJ 1 CJ CONECT HOB 1 OB CONECT HG1 1 CG1 CONECT HG2 1 CG2 CONECT HH1 1 CH1 CONECT HH2 1 CH2 END HET 2BL 35 HETNAM 2BL (3S, 4R)-1-TOLUENESULPHONYL-3-ETHYL-AZETIDIN-2-ONE-4- HETNAM 2 2BL CARBOXYLIC ACID FORMUL 2BL C13 H15 N1 O5 S1 RESIDUE 2BM 5 CONECT C 4BR1 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 1HC4 2HC4 CONECT C5 4 C4 C6 C8 HC5 CONECT C6 4 C5 C7 1HC6 2HC6 CONECT C7 4 C2 C6 1HC7 2HC7 CONECT C8 4 C2 C5 C9 C10 CONECT C9 4 C8 1HC9 2HC9 3HC9 CONECT C10 4 C8 1H10 2H10 3H10 CONECT C11 4 C2 1H11 2H11 3H11 CONECT HN3 1 N3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT HC5 1 C5 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 3HC9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 END HET 2BN 27 HETNAM 2BN (1R,4S)-2-AZABORNANE FORMUL 2BN C9 H17 N1 RESIDUE 2BR 13 CONECT C13 3 C18 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 BR1 CONECT C16 3 C15 O3 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT O3 2 C16 HO3 CONECT BR1 1 C15 CONECT HO3 1 O3 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H13 1 C13 CONECT H14 1 C14 END HET 2BR 13 HETSYN 2BR BROMOPHENOL HETNAM 2BR 2-BROMOPHENOL FORMUL 2BR C6 H5 O1 BR1 RESIDUE 2BT 49 CONECT P 4 O5* O1P O3P O2P CONECT O3P 2 P 3HOP CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* H4* O4* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* H1* N1 C2* CONECT N1 3 C1* C6 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT C5 3 C4 C6 C5M CONECT C5M 4 C5 1H5M 2H5M 3H5M CONECT C6 3 N1 C5 H6 CONECT C2* 4 C1* C3* H2* O2* CONECT O2* 2 C2* CA* CONECT CA* 4 O2* 1HA* 2HA* CB* CONECT CB* 4 CA* 1HB* 2HB* CC* CONECT CC* 4 CB* 1HC* 2HC* CD* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H3T CONECT CD* 4 CC* 1HD* 2HD* 3HD* CONECT O1P 1 P CONECT H3T 1 O3* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H6 1 C6 CONECT HN3 1 N3 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT H2* 1 C2* CONECT 1HA* 1 CA* CONECT 2HA* 1 CA* CONECT 1HB* 1 CB* CONECT 2HB* 1 CB* CONECT 1HC* 1 CC* CONECT 2HC* 1 CC* CONECT 1HD* 1 CD* CONECT 2HD* 1 CD* CONECT 3HD* 1 CD* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P 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 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP 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* H3T CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT H3T 1 O3* 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* END HET 2BU 51 HETNAM 2BU (2S,3S)-N6-(2,3,4-TRIHYDROXYBUTYL)-2'-DEOXYADENOSINE HETNAM 2 2BU MONO PHOSPHORIC ACID FORMUL 2BU C14 H22 N5 O9 P1 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 1HC1 2HC1 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 1H15 2H15 3H15 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 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT HC2 1 C2 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC7 1 C7 CONECT HC10 1 C10 CONECT HC14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT HC38 1 C38 CONECT HC43 1 C43 CONECT HC44 1 C44 CONECT HC46 1 C46 CONECT HC47 1 C47 CONECT HC52 1 C52 END HET 2C5 50 HETNAM 2C5 2-CHLORO-5-(3-CHLORO-PHENYL)-6-[(4-CYANO-PHENYL)-(3- HETNAM 2 2C5 METHYL-3H-IMIDAZOL-4-YL)- METHOXYMETHYL]- HETNAM 3 2C5 NICOTINONITRILE FORMUL 2C5 C25 H17 N5 O1 CL2 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 1H10 2H10 CONECT C11 4 C10 C12 C13 H11 CONECT C12 4 C11 1H12 2H12 3H12 CONECT C13 4 C11 1H13 2H13 3H13 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 1H02 2H02 CONECT C03 4 C02 C04 1H03 2H03 CONECT C04 4 C03 N05 1H04 2H04 CONECT N05 3 S1 C04 C06 CONECT C06 4 N05 C07 1H06 2H06 CONECT O08 1 C07 CONECT C07 3 C01 C06 O08 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H16 1 C16 CONECT H11 1 C11 CONECT HN3 1 N3 CONECT HC9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT HN2 1 N2 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H24 1 C24 CONECT 1H06 1 C06 CONECT 2H06 1 C06 CONECT 1H04 1 C04 CONECT 2H04 1 C04 CONECT 1H03 1 C03 CONECT 2H03 1 C03 CONECT 1H02 1 C02 CONECT 2H02 1 C02 CONECT H01 1 C01 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 1H9C 2H9C 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 1H14 2H14 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 1H24 2H24 CONECT C25 3 C13 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 C28 H27 CONECT C28 4 N27 C29 1H28 2H28 CONECT C29 4 C28 O30 1H29 2H29 CONECT O30 2 C29 C31 CONECT C31 4 O30 C32 1H31 2H31 CONECT C32 4 C31 O33 1H32 2H32 CONECT O33 2 C32 C34 CONECT C34 4 O33 C35 1H34 2H34 CONECT C35 3 C34 O36 N37 CONECT O36 1 C35 CONECT N37 3 C35 1H37 2H37 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H5 1 C5 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT H12 1 N12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H21 1 N21 CONECT 1H24 1 N24 CONECT 2H24 1 N24 CONECT H27 1 N27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H37 1 N37 CONECT 2H37 1 N37 CONECT H23 1 N23 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)- HETNAM 3 2CE PROPIONAMIDE FORMUL 2CE C24 H31 N6 O5 CL1 S1 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 H 1 O CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 END HET 2CH 13 HETNAM 2CH 2-CHLOROPHENOL FORMUL 2CH C6 H5 O1 CL1 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 1H7 2H7 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT HO2 1 O2 END HET 2CL 18 HETNAM 2CL (2,6-DICHLOROPHENYL)ACETIC ACID FORMUL 2CL C8 H6 O2 CL2 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 1HN4 2HN4 CONECT C5 3 C2 C9 HC5 CONECT C6 4 C2 1HC6 2HC6 3HC6 CONECT C7 3 C3 C9 HC7 CONECT CL8 1 C3 CONECT C9 3 C5 C7 HC9 CONECT HC5 1 C5 CONECT HC9 1 C9 CONECT HC7 1 C7 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 3HC6 1 C6 END HET 2CM 17 HETNAM 2CM 2-CHLORO-6-METHYL-ANILINE FORMUL 2CM C8 H8 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 1H6 2H6 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' 2HO' 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' 1H5' 2H5' 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 1HB 2HB CONECT CPA 4 CPB CP7 CP9 CP8 CONECT CP7 4 CPA OP3 CP6 HP7 CONECT CP9 4 CPA 1HP9 2HP9 3HP9 CONECT CP8 4 CPA 1HP8 2HP8 3HP8 CONECT OP3 2 CP7 3HOP CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HN2 CONECT CP5 4 NP2 CP4 1HP5 2HP5 CONECT CP4 4 CP5 CP3 1HP4 2HP4 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HN1 CONECT CP2 4 NP1 CP1 1HP2 2HP2 CONECT CP1 4 CP2 S 1HP1 2HP1 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 1HS1 2HS1 CONECT CS2 4 CS1 CS3 CS4 HS2 CONECT CS3 4 CS2 1HS3 2HS3 3HS3 CONECT CS4 3 CS2 OS4 OS5 CONECT OS4 1 CS4 CONECT OS5 2 CS4 5HOS CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1H6 1 N6 CONECT 2H6 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT 2HO' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H12 1 O12 CONECT H22 1 O22 CONECT 1HB 1 CPB CONECT 2HB 1 CPB CONECT HP7 1 CP7 CONECT 1HP9 1 CP9 CONECT 2HP9 1 CP9 CONECT 3HP9 1 CP9 CONECT 1HP8 1 CP8 CONECT 2HP8 1 CP8 CONECT 3HP8 1 CP8 CONECT 3HOP 1 OP3 CONECT HN2 1 NP2 CONECT 1HP5 1 CP5 CONECT 2HP5 1 CP5 CONECT 1HP4 1 CP4 CONECT 2HP4 1 CP4 CONECT HN1 1 NP1 CONECT 1HP2 1 CP2 CONECT 2HP2 1 CP2 CONECT 1HP1 1 CP1 CONECT 2HP1 1 CP1 CONECT H32 1 O32 CONECT H33 1 O33 CONECT 1HS1 1 CS1 CONECT 2HS1 1 CS1 CONECT HS2 1 CS2 CONECT 1HS3 1 CS3 CONECT 2HS3 1 CS3 CONECT 3HS3 1 CS3 CONECT 5HOS 1 OS5 END HET 2CP 96 HETNAM 2CP 2-CARBOXYPROPYL-COENZYME A FORMUL 2CP C25 H42 N7 O18 P3 S1 RESIDUE 2D7 40 CONECT O6 1 C17 CONECT C17 3 O6 C18 C14 CONECT C18 4 C17 1H18 2H18 3H18 CONECT C14 3 C17 C15 C13 CONECT C15 3 C14 H15 C16 CONECT C16 3 C15 H16 C11 CONECT C13 3 C14 H13 C12 CONECT C12 3 C13 H12 C11 CONECT C11 3 C16 C12 N3 CONECT N3 3 C11 H3 C10 CONECT C10 3 N3 O5 C8 CONECT O5 1 C10 CONECT C8 3 C10 C9 C7 CONECT C9 3 C8 H9 N1 CONECT N1 2 C9 N2 CONECT N2 3 N1 H2 C7 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 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H16 1 C16 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 N3 O4 CL1 RESIDUE 2D9 54 CONECT C31 4 S28 1H31 2H31 3H31 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 1H18 2H18 CONECT N15 3 C18 C16 C14 CONECT C16 4 N15 C17 1H16 2H16 CONECT C17 4 C16 N12 1H17 2H17 CONECT C14 4 N15 C13 1H14 2H14 CONECT C13 4 C14 N12 1H13 2H13 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 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H23 1 C23 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H13 1 C13 CONECT 2H13 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- HETNAM 2 2D9 1-YL}-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL FORMUL 2D9 C21 H23 N4 O4 CL1 S1 RESIDUE 2DA 35 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* 1H3* 2H3* CONECT C2* 4 C3* C1* 1H2* 2H2* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT 1H3* 1 C3* CONECT 2H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 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 1H1 2H1 CONECT O1 2 B C1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 1H3 2H3 CONECT O3 2 C3 HO3 CONECT HO6 1 O6 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT HO3 1 O3 END HET 2DB 20 HETNAM 2DB (S)-(2,3-DIHYDROXYPROPOXY)TRIHYDROXYBORATE FORMUL 2DB C3 H10 O6 B1 1- RESIDUE 2DD 43 CONECT CL1 1 C1 CONECT C1 3CL1 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 1H17 2H17 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 1H4N 2H4N CONECT H6 1 C6 CONECT H3 1 C3 CONECT H2 1 O2 CONECT H4 1 O4 CONECT HA 1 N2 CONECT H9 1 C9 CONECT HB 1 N3 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT 1H4N 1 N4 CONECT 2H4N 1 N4 END HET 2DD 43 HETSYN 2DD N-[4-(AMINOSULFONYL)BENZYL]-5-(5-CHLORO-2,4- HETSYN 2 2DD DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE HETNAM 2DD 3-(5-CHLORO-2,4-DIHYDROXY-PHENYL)-1H-PYRAZOLE-4- HETNAM 2 2DD CARBOXYLIC ACID 4-SULFAMOYL-BENZYLAMIDE FORMUL 2DD C17 H15 N4 O5 CL1 S1 RESIDUE 2DF 27 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* 1H5* 2H5* C4* CONECT C4* 4 C5* H4* O4* C3* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* H1* N1 C2* CONECT N1 3 C1* H1 C2 CONECT C2 3 N1 O2 H2 CONECT O2 1 C2 CONECT C3* 4 C4* H3* C2* O3* CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT O3* 2 C3* H3T CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H1 1 N1 CONECT H2 1 C2 CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3T 1 O3* END HET 2DF 27 HETNAM 2DF N-(2-DEOXY-BETA-D-ERYTHO-PENTOFURANOSYL-5-PHOSPHATE) HETNAM 2 2DF FORMAMIDE FORMUL 2DF C6 H12 N1 O7 P1 RESIDUE 2DG 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 1H2 2H2 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 1H6 2H6 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 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 C1* C8 C4 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 H2 N1 CONECT N1 3 C2 HN1 C6 CONECT C6 3 N1 C5 O6 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* 1H5* 2H5* C4* CONECT O5* 2 C5* H5* CONECT C4* 4 C5* H4* O4* C3* CONECT O4* 2 C4* C1* CONECT C1* 4 N9 O4* H1* C2* CONECT C2* 4 C1* 1H2* 2H2* C3* CONECT C3* 4 C4* C2* 1H3* 2H3* CONECT H5* 1 O5* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT 1H3* 1 C3* CONECT 2H3* 1 C3* END HET 2DI 29 HETSYN 2DI 2'3'-DIDEOXYINOSINE HETNAM 2DI 9-[(2R,5R)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL]-1,9- HETNAM 2 2DI DIHYDRO-6H-PURIN-6-ONE FORMUL 2DI C10 H12 N4 O3 RESIDUE 2DM 46 CONECT P 4 O1' O1P O3P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O1' 2 P C1' CONECT O3* 2 H3T C2' CONECT C1' 4 O1' C2' H1'1 H1'2 CONECT C2' 4 O3* C1' H2' C3' CONECT C3' 4 C2' H3'1 H3'2 O4' CONECT O4' 2 C3' C4' CONECT C4' 4 O4' H4'1 H4'2 C1 CONECT C1 3 C4' C2 C11 CONECT C2 3 C1 H2 C3 CONECT C11 3 C1 C10 C15 CONECT C15 3 C11 C12 C16 CONECT C3 3 C2 H3 C12 CONECT C12 3 C15 C3 C4 CONECT C16 3 C15 C13 C14 CONECT C5 3 C4 H5 C13 CONECT C4 3 C12 C5 H4 CONECT C10 3 C11 C9 H10 CONECT C14 3 C16 C8 C9 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 O3P 2 P 3HOP CONECT H3T 1 O3* 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 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 H1'1 1 C1' CONECT H1'2 1 C1' CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P END HET 2DM 46 HETNAM 2DM 2-HYDROXY-3-(PYREN-1-YLMETHOXY)PROPYL DIHYDROGEN HETNAM 2 2DM PHOSPHATE FORMUL 2DM C20 H19 O6 P1 RESIDUE 2DO 24 CONECT N 3 CA 1HN 2HN CONECT CA 4 N C HCA CB CONECT C 4 CA O OXT H CONECT CB 4 CA 1HCB 2HCB CG CONECT CG 4 CB 1HCG 2HCG CD CONECT CD 4 CG 1HCD 2HCD CE CONECT CE 4 CD 1HCE 2HCE 3HCE CONECT O 2 C HO CONECT OXT 2 C HXT CONECT HO 1 O CONECT HCA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT 1HCG 1 CG CONECT 2HCG 1 CG CONECT 1HCD 1 CD CONECT 2HCD 1 CD CONECT 1HCE 1 CE CONECT 2HCE 1 CE CONECT 3HCE 1 CE CONECT H 1 C 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 1H1 2H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 1H3 2H3 CONECT C4 4 C5 O6 1H4 2H4 CONECT C5 4 C4 C6 O7 H5 CONECT C6 4 C5 O8 1H6 2H6 CONECT C11 4 C12 O1 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C13 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 1H19 2H19 3H19 CONECT C20 4 C18 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 1H24 2H24 3H24 CONECT C25 4 C23 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 1H29 2H29 3H29 CONECT C30 4 C28 1H30 2H30 3H30 CONECT C41 4 C42 O2 1H41 2H41 CONECT C42 4 C41 C43 1H42 2H42 CONECT C43 4 C42 C44 C45 H43 CONECT C44 4 C43 1H44 2H44 3H44 CONECT C45 4 C43 C46 1H45 2H45 CONECT C46 4 C45 C47 1H46 2H46 CONECT C47 4 C46 C48 1H47 2H47 CONECT C48 4 C47 C49 C50 H48 CONECT C49 4 C48 1H49 2H49 3H49 CONECT C50 4 C48 C51 1H50 2H50 CONECT C51 4 C50 C52 1H51 2H51 CONECT C52 4 C51 C53 1H52 2H52 CONECT C53 4 C52 C54 C55 H53 CONECT C54 4 C53 1H54 2H54 3H54 CONECT C55 4 C53 C56 1H55 2H55 CONECT C56 4 C55 C57 1H56 2H56 CONECT C57 4 C56 C58 1H57 2H57 CONECT C58 4 C57 C59 C60 H58 CONECT C59 4 C58 1H59 2H59 3H59 CONECT C60 4 C58 1H60 2H60 3H60 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 1HM 2HM 3HM CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT H48 1 C48 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 3H49 1 C49 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT H53 1 C53 CONECT 1H54 1 C54 CONECT 2H54 1 C54 CONECT 3H54 1 C54 CONECT 1H55 1 C55 CONECT 2H55 1 C55 CONECT 1H56 1 C56 CONECT 2H56 1 C56 CONECT 1H57 1 C57 CONECT 2H57 1 C57 CONECT H58 1 C58 CONECT 1H59 1 C59 CONECT 2H59 1 C59 CONECT 3H59 1 C59 CONECT 1H60 1 C60 CONECT 2H60 1 C60 CONECT 3H60 1 C60 CONECT HO5 1 O5 CONECT HO7 1 O7 CONECT HOA 1 O10 CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM END HET 2DP 158 HETNAM 2DP 3-[[3-METHYLPHOSPHONO-GLYCEROLYL]PHOSPHONYL]-[1,2- HETNAM 2 2DP DI[2,6,10,14-TETRAMETHYL-HEXADECAN-16-YL]GLYCEROL FORMUL 2DP C47 H98 O11 P2 RESIDUE 2DT 35 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP 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 1H5M 2H5M 3H5M CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C1* 4 N1 C2* O4* H1* CONECT C3* 4 C2* C4* 1H3* 2H3* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT H6 1 C6 CONECT HN3 1 N3 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT 1H3* 1 C3* CONECT 2H3* 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 N24 C20 1H19 2H19 CONECT C20 4 C19 N21 1H20 2H20 CONECT C17 4 N21 C16 1H17 2H17 CONECT C16 4 C17 N24 1H16 2H16 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 1H26 2H26 CONECT C27 4 C26 1H27 2H27 3H27 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 C13 CL25 CONECT CL25 1 C12 CONECT C13 3 C12 C14 O24 CONECT O24 2 C13 HA CONECT C14 3 C13 C15 H14 CONECT C15 3 C6 C14 O23 CONECT O23 2 C15 H23 CONECT H10 1 N10 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H24 1 N24 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H5 1 N5 CONECT H11 1 C11 CONECT H23 1 O23 CONECT H14 1 C14 CONECT HA 1 O24 END HET 2E1 45 HETNAM 2E1 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-PIPERAZIN- HETNAM 2 2E1 1-YL-1H-PYRAZOLE-3-CARBOXAMIDE FORMUL 2E1 C16 H20 N5 O3 CL1 RESIDUE 2EA 52 CONECT C1 3 C20 C6 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C7 C4 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 N2 C13 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 C22 N3 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 1H24 2H24 CONECT C23 4 C24 N4 C25 H23 CONECT C25 4 C17 C23 1H25 2H25 CONECT N4 3 C23 1HN4 2HN4 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H2 1 C2 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H14 1 C14 END HET 2EA 52 HETNAM 2EA (1S)-2-(1H-INDOL-3-YL)-1-{[(5-ISOQUINOLIN-6-YLPYRIDIN- HETNAM 2 2EA 3-YL)OXY]METHYL}ETHYLAMINE FORMUL 2EA C25 H22 N4 O1 RESIDUE 2EP 23 CONECT N1 3 C2 C6 HN1 CONECT C2 4 N1 C3 C1' H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 N1 C5 1H6 2H6 CONECT C1' 4 C2 C2' 1H1' 2H1' CONECT C2' 4 C1' 1H2' 2H2' 3H2' CONECT HN1 1 N1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 3H2' 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 1H6 2H6 CONECT C7 4 C6 1H7 2H7 3H7 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 END HET 2EZ 15 HETNAM 2EZ 2-ETHYLIMIDAZOLE FORMUL 2EZ C5 H8 N2 RESIDUE 2FA 32 CONECT O5' 2 H5' C5' CONECT C5' 4 O5' 1H5' 2H5' C4' CONECT C4' 4 C5' H4' O4' C3' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' H1' N9 C2' CONECT N9 3 C1' C8 C4 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 F CONECT F 1 C2 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 1HN6 2HN6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' H2' O2' C3' CONECT O2' 2 C2' H1 CONECT C3' 4 C4' C2' H3' O3' CONECT O3' 2 C3' H2 CONECT H5' 1 O5' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 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- HETNAM 2 2FA TETRAHYDRO-FURAN-3,4-DIOL FORMUL 2FA C10 H12 N5 O4 F1 RESIDUE 2FD 31 CONECT O5' 2 H5' C5' CONECT C5' 4 O5' 1H5' 2H5' C4' CONECT C4' 4 C5' H4' O4' C3' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' H1' N9 C2' CONECT N9 3 C1' C8 C4 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 F CONECT F 1 C2 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 1HN6 2HN6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' 1H2' 2H2' C3' CONECT C3' 4 C4' C2' H3' O3' CONECT O3' 2 C3' H1 CONECT H5' 1 O5' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT 1H2' 1 C2' CONECT 2H2' 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- HETNAM 2 2FD TETRAHYDRO-FURAN-3-OL FORMUL 2FD C10 H12 N5 O3 F1 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 1H6 2H6 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 1H6 1 C6 CONECT 2H6 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 O5 F1 RESIDUE 2FH 85 CONECT FE 4 N C N D N B N A CONECT CHA 3 C1A C4D CG CONECT CHB 3 C1B HHB C4A CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C1D HHD C4C CONECT N A 3FE C4A C1A 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 CAA 4 C2A 1HAA 2HAA CBA CONECT CBA 4 CAA 1HBA 2HBA CGA CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H1A CONECT CMA 4 C3A 1HMA 2HMA 3HMA CONECT N B 3FE C4B C1B 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 1HMB 2HMB 3HMB CONECT CAB 3 C3B HAB CBB CONECT CBB 3 CAB 1HBB 2HBB CONECT N C 3FE 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 1HMC 2HMC 3HMC CONECT CAC 3 C3C HAC CBC CONECT CBC 3 CAC 1HBC 2HBC CONECT N D 3FE C4D C1D CONECT C1D 3 CHD N D C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D CAD C4D CONECT C4D 3 CHA N D C3D CONECT CMD 4 C2D 1HMD 2HMD 3HMD CONECT CAD 4 C3D CBD 1HAD 2HAD CONECT CBD 4 CAD CGD 1HBD 2HBD CONECT CGD 3 CBD O1D O2D CONECT O1D 2 CGD H1D CONECT O2D 1 CGD CONECT CG 3 CHA CD2 CD1 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG HD2 CE2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 HE2 CZ CONECT CZ 3 CE1 CE2 HZ CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT H1A 1 O2A CONECT 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT H1D 1 O1D CONECT 1HBD 1 CBD CONECT 2HBD 1 CBD CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT HHD 1 CHD CONECT HAC 1 CAC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT HHC 1 CHC CONECT HAB 1 CAB CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT HHB 1 CHB CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HE1 1 CE1 CONECT HD1 1 CD1 CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD END HET 2FH 85 HETNAM 2FH 2-PHENYLHEME FORMUL 2FH C40 H36 N4 O4 FE1 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 1H6 2H6 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' 1H6' 2H6' 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 1H6 1 C6 CONECT 2H6 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 1H6' 1 C6' CONECT 2H6' 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- HETSYN 2 2FL GLUCOPYRANOSE HETNAM 2FL 2-FLUORO-2-DEOXY-LACTOSE FORMUL 2FL C12 H21 O10 F1 RESIDUE 2FM 20 CONECT O 2 HO C CONECT C 3 O OXT CA CONECT OXT 1 C CONECT CA 4 C HA N CB CONECT N 3 CA 1HN 2HN CONECT CB 4 CA 1HB 2HB CG CONECT CG 4 CB 1HG 2HG SD CONECT SD 2 CG CE CONECT CE 4 SD HE FZ1 FZ2 CONECT FZ1 1 CE CONECT FZ2 1 CE CONECT HO 1 O CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT HE 1 CE END HET 2FM 20 HETSYN 2FM DIFLUOROMETHIONINE HETNAM 2FM S-(DIFLUOROMETHYL)HOMOCYSTEINE FORMUL 2FM C5 H9 N1 O2 F2 S1 RESIDUE 2FP 34 CONECT P1 4 O1 O11 O12 O13 CONECT O1 2 P1 C1 CONECT C1 4 O1 C2 1H1 2H1 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 1H6 2H6 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 1H1 1 C1 CONECT 2H1 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 1H6 1 C6 CONECT 2H6 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 2GL 27 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 O3 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 1H6 2H6 3H6 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT HM41 1 CME CONECT HM42 1 CME CONECT HM43 1 CME CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 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 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 C5* *HO5 CONECT C5* 4 O5* C4* 1H5* 2H5* 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 N3 N2 CONECT N2 3 C2 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 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 HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 END HET 2GP 38 HETNAM 2GP GUANOSINE-2'-MONOPHOSPHATE FORMUL 2GP C10 H14 N5 O8 P1 RESIDUE 2GS 27 CONECT C1 4 O5 C2 O1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 O4 C5 H4 CONECT C5 4 C4 O5 C6 H5 CONECT C6 4 C5 O6 1H6 2H6 CONECT C7 4 O2 1H7 2H7 3H7 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 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 O5* O3P O1P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* O4* H4* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* C2* N1 H1* CONECT N1 3 C1* C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 1H5M 2H5M 3H5M CONECT C2* 4 C1* O2* C3* H2* CONECT O2* 2 C2* CB' CONECT CB' 4 O2* CC' 1HB' 2HB' CONECT CC' 2 CB' CD' CONECT CD' 2 CC' HD' CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H3T CONECT O3P 2 P 3HOP CONECT HD' 1 CD' CONECT 1HB' 1 CB' CONECT 2HB' 1 CB' CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT H1* 1 C1* CONECT H6 1 C6 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT HN3 1 N3 CONECT 2HOP 1 O2P 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 1H1C 2H1C CONECT C2 3 O2 C1 C3 CONECT C3 4 O3 C2 1H3C 2H3C CONECT H1 1 O1 CONECT H3 1 O3 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 END HET 2HA 12 HETNAM 2HA DIHYDROXYACETONE FORMUL 2HA C3 H6 O3 RESIDUE 2HC 20 CONECT CA 3 C HA CB CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT CB 3 CA HB CG CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG HD1 CE1 CONECT CE1 3 CD1 HE1 CZ CONECT CZ 3 CE1 HZ CE2 CONECT CE2 3 CZ HE2 CD2 CONECT CD2 3 CG CE2 OH CONECT OH 2 CD2 HOH CONECT HO 1 O CONECT HA 1 CA 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 O1 C5 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 C15 C11 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 HO3 1 O3 CONECT H9 1 C9 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HO5 1 O5 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H14 1 C14 CONECT HO4 1 O4 CONECT H12 1 C12 CONECT H11 1 C11 END HET 2HI 32 HETSYN 2HI 2,7,4'-TRIHYDROXYISOFLAVANONE HETNAM 2HI (2S,3R)-2,7-DIHYDROXY-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO- HETNAM 2 2HI 4H-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 1H6 2H6 3H6 CONECT C5 4 C6 C4 1H5 2H5 CONECT C4 4 C5 C3 1H4 2H4 CONECT C3 4 C4 C2 1H3 2H3 CONECT C2 4 C3 C1 1H2 2H2 CONECT C1 4 C2 P 1H1 2H1 CONECT P 4 C1 O1 O2 O CONECT O 2 P HO CONECT O1 2 P C7 CONECT C7 4 O1 C8 1H7 2H7 CONECT C8 4 C7 C10 C9 H8 CONECT C9 4 C8 1H9 2H9 3H9 CONECT C10 4 C8 C11 1H10 2H10 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 H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H13 1 C13 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT HO 1 O 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 1H6 2H6 3H6 CONECT C5 4 C6 C4 1H5 2H5 CONECT C4 4 C5 C3 1H4 2H4 CONECT C3 4 C4 C2 1H3 2H3 CONECT C2 4 C3 C1 1H2 2H2 CONECT C1 4 C2 P 1H1 2H1 CONECT P 4 C1 O2 O1 O CONECT O 2 P HO CONECT O1 2 P C7 CONECT C7 4 O1 C8 1H7 2H7 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 1H9 2H9 3H9 CONECT C10 4 C8 C11 1H10 2H10 CONECT C11 3 C10 C12 C16 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HO 1 O END HET 2HS 47 HETNAM 2HS HEXYLPHOSPHONIC ACID (S)-2-METHYL-3-PHENYLPROPYL ESTER FORMUL 2HS C16 H27 O3 P1 RESIDUE 2IB 14 CONECT C 3 C1 1H 2H 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 1H 1 C CONECT 2H 1 C CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 2IB 14 HETNAM 2IB 2-IODOBENZYL GROUP FORMUL 2IB C7 H6 I1 RESIDUE 2IC 57 CONECT C2 3CL1 C9 C3 CONECT C3 3 C2 C5 H3 CONECT C8 3 C9 N11 C6 CONECT C9 3 C2 C8 H9 CONECT C12 3 N11 N13 O56 CONECT C14 4 C22 C15 C50 N13 CONECT C15 4 C14 N18 1H15 2H15 CONECT N18 3 C15 C36 C19 CONECT C19 4 N18 C22 1H19 2H19 CONECT C22 4 C14 C19 C24 H22 CONECT C24 3 C22 C32 C25 CONECT C27 3 C29 C25 H27 CONECT C30 3 C32 C29 H30 CONECT C32 3 C24 C30 H32 CONECT C34 2 N35 C29 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 1H36 2H36 CONECT C39 3 C36 C44 S40 CONECT S40 2 C39 C41 CONECT C41 3 S40 C43 H41 CONECT C43 3 C41 C46 C44 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 1H52 2H52 3H52 CONECT O56 1 C12 CONECT CL57 1 C5 CONECT H3 1 C3 CONECT H9 1 C9 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H19 1 C19 CONECT 2H19 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 1H36 1 C36 CONECT 2H36 1 C36 CONECT H41 1 C41 CONECT H44 1 C44 CONECT HO48 1 O48 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT 3H52 1 C52 END HET 2IC 57 HETNAM 2IC 5-[(5S,9R)-9-(4-CYANOPHENYL)-3-(3,5-DICHLOROPHENYL)-1- HETNAM 2 2IC METHYL-2,4-DIOXO-1,3,7-TRIAZASPIRO [4.4]NON-7-YL] HETNAM 3 2IC METHYL]-3-THIOPHENECARBOXYLICACID FORMUL 2IC C26 H20 N4 O4 S1 CL2 RESIDUE 2IG 53 CONECT C1 3 N1 N3 C4 CONECT N1 2 C1 C2 CONECT C2 3 N1 N4 N2 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 C5 CONECT C4 3 C1 C3 C12 CONECT N3 3 C1 1HN3 2HN3 CONECT N4 3 C2 1HN4 2HN4 CONECT C5 4 C3 1H5 2H5 C6 CONECT C6 4 C5 1H6 2H6 3H6 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 C18 C13 CONECT C13 4 N5 1H13 2H13 C14 CONECT C14 4 C13 1H14 2H14 C15 CONECT C15 4 C14 1H15 2H15 O1 CONECT O1 2 C15 C16 CONECT C16 4 O1 1H16 2H16 3H16 CONECT C17 3 C22 H17 C18 CONECT C18 3 N5 C17 C19 CONECT C19 3 C9 C18 C20 CONECT C20 3 C19 H20 C21 CONECT C21 3 C20 H21 C22 CONECT C22 3 C17 C21 H22 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H17 1 C17 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 END HET 2IG 53 HETNAM 2IG 6-ETHYL-5-[9-(3-METHOXYPROPYL)-9H-CARBAZOL-2-YL] HETNAM 2 2IG PYRIMIDINE-2,4-DIAMINE FORMUL 2IG C22 H25 N5 O1 RESIDUE 2IM 17 CONECT N2 2 C1 HN2 CONECT C1 3 N2 C2 N1 CONECT N1 3 C1 C4 HN1 CONECT C4 4 N1 C5 1H4 2H4 CONECT C5 4 C4 C3 1H5 2H5 CONECT C3 4 C5 C2 1H3 2H3 CONECT C2 4 C1 C3 1H2 2H2 CONECT HN2 1 N2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT HN1 1 N1 END HET 2IM 17 HETNAM 2IM PIPERIDIN-2-IMINE FORMUL 2IM C5 H10 N2 RESIDUE 2IN 56 CONECT N4 3 C18 1HN4 2HN4 CONECT N5 2 C18 HN5 CONECT C18 3 N4 N5 C14 CONECT C14 3 C18 C15 C13 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 1H11 2H11 CONECT N3 3 C11 C10 HN3 CONECT C10 3 N3 O5 C8 CONECT O5 1 C10 CONECT C8 4 C10 N2 1H8 2H8 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 1H6 2H6 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 1H1 2H1 CONECT C4 3 C1 C19 C3 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 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT HN5 1 N5 CONECT H15 1 C15 CONECT H16 1 C16 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT HN3 1 N3 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO3 1 O3 CONECT HN1 1 N1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H12 1 C12 CONECT H13 1 C13 END HET 2IN 56 HETNAM 2IN N-(BENZYLSULFONYL)SERYL-N~1~-{4-[AMINO(IMINO)METHYL] HETNAM 2 2IN BENZYL}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 2HO4 CONECT O43 2 P4 3HO4 CONECT P1 4 O1 O11 O12 O13 CONECT O11 1 P1 CONECT O12 2 P1 2HO1 CONECT O13 2 P1 3HO1 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 HO5 1 O5 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT 2HO4 1 O42 CONECT 3HO4 1 O43 CONECT 2HO1 1 O12 CONECT 3HO1 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 1H4 2H4 3H4 CONECT C3 4 C4 C2 1H3 2H3 CONECT C2 3 C3 C1 O3 CONECT O3 1 C2 CONECT C1 3 C2 O1 O2 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT HO1 1 O1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 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 C9 C1 1H4 2H4 CONECT C6 4 C2 1H6 2H6 C9 CONECT C7 3 N10 C3 S5 CONECT C8 2 C3 N11 CONECT C13 3 C12 C15 C16 CONECT C15 3 C13 H15 C17 CONECT C17 3 C15 C21 S20 CONECT C21 3 C17 H21 C18 CONECT C26 4 N22 1H26 2H26 C28 CONECT C28 4 C26 1H28 2H28 3H28 CONECT C1 3 C4 C3 C2 CONECT C2 3 C6 C1 S5 CONECT C3 3 C7 C8 C1 CONECT S5 2 C7 C2 CONECT C9 4 C4 C6 1H9 2H9 CONECT N10 3 C7 H10 C12 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 O23 O24 N22 CONECT N22 3 C26 S20 C25 CONECT O23 1 S20 CONECT O24 1 S20 CONECT C25 4 N22 1H25 2H25 C27 CONECT C27 4 C25 1H27 2H27 3H27 CONECT H10 1 N10 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H18 1 C18 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H4 1 C4 CONECT 2H4 1 C4 END HET 2LG 48 HETNAM 2LG 2-CHLORO-N-(3-CYANO-5,6-DIHYDRO-4H-CYCLOPENTA[B] HETNAM 2 2LG THIOPHEN-2-YL)-5-DIETHYLSULFAMOYL-BENZAMIDE FORMUL 2LG C19 H20 N3 O3 CL1 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 1HC4 2HC4 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 1H14 2H14 CONECT HC5 1 C5 CONECT HC8 1 C8 CONECT HC7 1 C7 CONECT HC3 1 C3 CONECT HO6 1 O6 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 END HET 2LP 20 HETNAM 2LP 2-ALLYLPHENOL FORMUL 2LP C9 H10 O1 RESIDUE 2LU 21 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA HC1 HC2 CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG 1HD1 2HD1 3HD1 CONECT CD2 4 CG 1HD2 2HD2 3HD2 CONECT HC1 1 C CONECT HC2 1 C CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 CG CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 1 CD2 END HET 2LU 21 HETSYN 2LU LEUCINE - REDUCED CARBONYL HETNAM 2LU 2-AMINO-4-METHYL-PENTANYL GROUP FORMUL 2LU C6 H14 N1 RESIDUE 2MA 40 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 N3 CM2 CONECT CM2 4 C2 1HM2 2HM2 3HM2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 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 HN1 1 N1 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT H8 1 C8 CONECT HN6 1 N6 END HET 2MA 40 HETNAM 2MA 2-METHYLADENOSINE-5'-MONOPHOSPHATE FORMUL 2MA C11 H16 N5 O7 P1 RESIDUE 2MB 15 CONECT C4 4 C3 1H4C 2H4C 3H4C CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 C2' CONECT C1 4 C2 1H1C 2H1C 3H1C CONECT C2' 4 C2 1H2' 2H2' 3H2' CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 3H4C 1 C4 CONECT H3 1 C3 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 3H1C 1 C1 CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 3H2' 1 C2' END HET 2MB 15 HETNAM 2MB 2-METHYL BUT-2-ENE FORMUL 2MB C5 H10 RESIDUE 2MC 93 CONECT AN1 2AC6 AC2 CONECT AC2 3AN1 H2 AN3 CONECT AN3 2AC2 AC4 CONECT AC4 3AN3 AN9 AC5 CONECT AC5 3AC4 AN7 AC6 CONECT AC6 3AN1 AC5 AN6 CONECT AN6 3AC6 1HN6 2HN6 CONECT AN7 2AC5 AC8 CONECT AC8 3AN7 AN9 H8 CONECT AN9 3AC4 AC8 AC1* CONECT AC1* 4AN9 AO4* H1* AC2* CONECT AC2* 4AC1* H2* AO2* AC3* CONECT AO2* 2AC2* H3 CONECT AC3* 4AC2* AC4* H3* AO3* CONECT AO3* 2AC3* AP3* CONECT AP3* 4AO3* AO7 AO8 AO9 CONECT AO7 1AP3* CONECT AO8 2AP3* HO8 CONECT AO9 2AP3* HO9 CONECT AC4* 4AC3* AC5* H4* AO4* CONECT AO4* 2AC1* AC4* CONECT AC5* 4AC4* AO5* 1H5* 2H5* CONECT AO5* 2AC5* AP1 CONECT AP1 4AO5* AO3 AO1 AO2 CONECT AO1 1AP1 CONECT AO2 2AP1 HO2 CONECT AO3 2AP1 AP2 CONECT AP2 4AO3 AO6 AO4 AO5 CONECT AO4 1AP2 CONECT AO5 2AP2 HO5 CONECT AO6 2AP2 PC12 CONECT PC11 4PC10 PC13 PC14 PC12 CONECT PC12 4AO6 PC11 1H12 2H12 CONECT PC13 4PC11 1H13 2H13 3H13 CONECT PC14 4PC11 1H14 2H14 3H14 CONECT PC10 4PC11 PO10 H1 PC9 CONECT PO10 2PC10 H10 CONECT PC9 3PC10 PO9 PN8 CONECT PO9 1PC9 CONECT PN8 3PC9 HN8 PC7 CONECT PC7 4PN8 1H7 2H7 PC6 CONECT PC6 4PC7 1H6 2H6 PC5 CONECT PC5 3PC6 PO5 PN4 CONECT PO5 1PC5 CONECT PN4 3PC5 HN4 PC3 CONECT PC3 4PN4 1H3 2H3 PC2 CONECT PC2 4PC3 1H2 2H2 PS1 CONECT PS1 2PC2 C1 CONECT C1 3PS1 O2 C2 CONECT O2 1 C1 CONECT C2 3 C1 C3 C2M CONECT C3 3 C2 1H1 2H1 CONECT C2M 4 C2 1H2M 2H2M 3H2M CONECT H10 1PO10 CONECT H1 1PC10 CONECT HN8 1PN8 CONECT 1H7 1PC7 CONECT 2H7 1PC7 CONECT 1H6 1PC6 CONECT 2H6 1PC6 CONECT HN4 1PN4 CONECT 1H3 1PC3 CONECT 2H3 1PC3 CONECT 1H2 1PC2 CONECT 2H2 1PC2 CONECT 1H1 1 C3 CONECT 2H1 1 C3 CONECT 1H2M 1 C2M CONECT 2H2M 1 C2M CONECT 3H2M 1 C2M CONECT 1H13 1PC13 CONECT 2H13 1PC13 CONECT 3H13 1PC13 CONECT 1H14 1PC14 CONECT 2H14 1PC14 CONECT 3H14 1PC14 CONECT 1H12 1PC12 CONECT 2H12 1PC12 CONECT HO5 1AO5 CONECT HO2 1AO2 CONECT 1H5* 1AC5* CONECT 2H5* 1AC5* CONECT H4* 1AC4* CONECT H1* 1AC1* CONECT H8 1AC8 CONECT H2 1AC2 CONECT 1HN6 1AN6 CONECT 2HN6 1AN6 CONECT H2* 1AC2* CONECT H3 1AO2* CONECT H3* 1AC3* CONECT HO8 1AO8 CONECT HO9 1AO9 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 BHO2 CONECT O3A 2 PB C10 CONECT C10 4 O3A C11 1H10 2H10 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 1HNG 2HNG 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 AHO2 CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN2 2HN2 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 BHO2 1 O2B CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HNF 1 N15 CONECT HNH 1 N17 CONECT 1HNG 1 N16 CONECT 2HNG 1 N16 CONECT HN8 1 N8 CONECT H7 1 C7 CONECT AHO2 1 O2A CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT 1HN2 1 N2 CONECT 2HN2 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* CONECT HS2 1 S12 CONECT HS3 1 S13 END HET 2MD 75 HETSYN 2MD MOLYBDENUM COFACTOR,BIS (MOLYBDOPTERIN GUANINE HETSYN 2 2MD DINUCLEOTIDE) HETNAM 2MD GUANYLATE-O'-PHOSPHORIC ACID MONO-(2-AMINO-5,6- HETNAM 2 2MD DIMERCAPTO-4-OXO-3,5,6,7,8A,9,10,10A-OCTAHYDRO-4H-8- HETNAM 3 2MD OXA-1,3,9,10-TETRAAZA-ANTHRACEN-7-YLMETHYL) ESTER FORMUL 2MD C20 H28 N10 O13 P2 S2 RESIDUE 2ME 11 CONECT CA* 3 CB* 1HA* 2HA* CONECT CB* 4 CA* OC* 1HB* 2HB* CONECT OC* 2 CB* CD* CONECT CD* 4 OC* 1HD* 2HD* 3HD* CONECT 1HA* 1 CA* CONECT 2HA* 1 CA* CONECT 1HB* 1 CB* CONECT 2HB* 1 CB* CONECT 1HD* 1 CD* CONECT 2HD* 1 CD* CONECT 3HD* 1 CD* END HET 2ME 11 HETNAM 2ME METHOXYETHYL FORMUL 2ME C3 H7 O1 RESIDUE 2MG 41 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HM2 2HM2 3HM2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 END HET 2MG 41 HETNAM 2MG 2N-METHYLGUANOSINE-5'-MONOPHOSPHATE FORMUL 2MG C11 H16 N5 O8 P1 RESIDUE 2ML 25 CONECT N 3 CA H HN2 CONECT CA 4 N CB1 CB2 C CONECT CB1 4 CA CG 1HB1 2HB1 CONECT CB2 4 CA 1HB2 2HB2 3HB2 CONECT CG 4 CB1 CD1 CD2 HG CONECT CD1 4 CG 1HD1 2HD1 3HD1 CONECT CD2 4 CG 1HD2 2HD2 3HD2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN2 1 N CONECT H 1 N CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 3HB2 1 CB2 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT HG 1 CG CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 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 1HA5 2HA5 3HA5 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 HB5 1 CB5 CONECT 1HA5 1 CA5 CONECT 2HA5 1 CA5 CONECT 3HA5 1 CA5 CONECT HC5 1 CC5 CONECT H5 1 CB5 CONECT H6 1 CB6 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 1MO CONECT OT2 1MO END HET 2MO 3 HETNAM 2MO MOLYBDENUM (IV)OXIDE ION FORMUL 2MO O2 MO1 2+ 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 1H7 2H7 3H7 CONECT C8 4 C5 1H8 2H8 3H8 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 END HET 2MP 19 HETNAM 2MP 3,4-DIMETHYLPHENOL FORMUL 2MP C8 H10 O1 RESIDUE 2MR 32 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG NE 1HD 2HD CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ CQ1 CONECT CQ1 4 NH1 1HQ1 2HQ1 3HQ1 CONECT NH2 3 CZ CQ2 1HH2 CONECT CQ2 4 NH2 1HQ2 2HQ2 3HQ2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT HN2 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT HE 1 NE CONECT 1HH2 1 NH2 CONECT 1HQ1 1 CQ1 CONECT 2HQ1 1 CQ1 CONECT 3HQ1 1 CQ1 CONECT 1HQ2 1 CQ2 CONECT 2HQ2 1 CQ2 CONECT 3HQ2 1 CQ2 END HET 2MR 32 HETNAM 2MR N3, N4-DIMETHYLARGININE FORMUL 2MR C8 H18 N4 O2 RESIDUE 2MT 21 CONECT N 3 CA HN CD1 CONECT CA 4 N C HA CB CONECT C 3 CA OXT O CONECT O 1 C CONECT CB 4 CA SG 2HB 1HB CONECT SG 2 CB CD1 CONECT CD1 4 N SG CD2 CD3 CONECT CD2 4 CD1 1HD2 2HD2 3HD2 CONECT CD3 4 CD1 1HD3 2HD3 3HD3 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HA 1 CA CONECT HN 1 N CONECT 2HB 1 CB CONECT 1HB 1 CB CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 1 CD2 CONECT 1HD3 1 CD3 CONECT 2HD3 1 CD3 CONECT 3HD3 1 CD3 END HET 2MT 21 HETSYN 2MT 2,2-DIMETHYLTHIAZOLIDINE-4-CARBOXYLIC ACID;(DMT) HETSYN 2 2MT THIAZOLIDINE 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 C6 C5M CONECT C5M 4 C5 1HM5 2HM5 3HM5 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 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* 1H5* 2H5* CONECT O5* 2 C5* P CONECT C6* 4 O2* 1H6* 2H6* 3H6* CONECT P 4 O5* O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT HN3 1 N3 CONECT 1HM5 1 C5M CONECT 2HM5 1 C5M CONECT 3HM5 1 C5M CONECT H6 1 C6 CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT 3H6* 1 C6* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P 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 1H6 2H6 3H6 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 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 C5 N1 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N9 C5 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* 1H2* 2H2* CONECT C3* 4 C2* C4* O3* H3* CONECT O3* 2 C3* H1 CONECT C4* 4 O4* C3* C5* H4* CONECT C5* 4 C4* O5* 1H5* 2H5* CONECT O5* 2 C5* H5* CONECT H5* 1 O5* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H1 1 O3* CONECT H8 1 C8 CONECT HN1 1 N1 CONECT H2 1 C2 END HET 2ND 30 HETNAM 2ND 2'-DEOXYINOSINE FORMUL 2ND C10 H12 N4 O4 RESIDUE 2NH 110 CONECT CD1 4 CG4 1HD1 2HD1 3HD1 CONECT CG4 4 CD1 CB4 1HG4 2HG4 CONECT CB4 4 CG4 CG3 CA4 HB4 CONECT CG3 4 CB4 1HG3 2HG3 3HG3 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 1HB2 2HB2 CONECT SG 2 CB2 C CONECT C 4 SG C2 1H 2H CONECT C2 3 C C1 H2 CONECT C1 3 C2 C4 C3 CONECT C4 4 C1 1H4 2H4 3H4 CONECT C3 4 C1 C5 1H3 2H3 CONECT C5 4 C3 C7 1H5 2H5 CONECT C7 3 C5 C6 H7 CONECT C6 3 C7 C8 C9 CONECT C8 4 C6 1H8 2H8 3H8 CONECT C9 4 C6 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 1H13 2H13 3H13 CONECT C14 4 C12 1H14 2H14 3H14 CONECT N 3 CA2 C15 HN CONECT C15 3 N CA O16 CONECT CA 4 C15 1HA 2HA 3HA CONECT O16 1 C15 CONECT CB3 4 CA3 CG1 CG2 HB3 CONECT CG1 4 CB3 1HG1 2HG1 3HG1 CONECT CG2 4 CB3 1HG2 2HG2 3HG2 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 1HB5 2HB5 CONECT CG 4 CB5 SD 1HG 2HG CONECT SD 2 CG CE CONECT CE 4 SD 1HE 2HE 3HE CONECT C24 3 CA5 OT1 OT2 CONECT OT1 1 C24 CONECT OT2 2 C24 HT2 CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HG4 1 CG4 CONECT 2HG4 1 CG4 CONECT HB4 1 CB4 CONECT 1HG3 1 CG3 CONECT 2HG3 1 CG3 CONECT 3HG3 1 CG3 CONECT HA4 1 CA4 CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 1H 1 C CONECT 2H 1 C CONECT H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 C11 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT HN 1 N CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 3HA 1 CA CONECT HB3 1 CB3 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 3HG1 1 CG1 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 1 CG2 CONECT HN4 1 N4 CONECT HA5 1 CA5 CONECT 1HB5 1 CB5 CONECT 2HB5 1 CB5 CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 3HE 1 CE CONECT HT2 1 OT2 END HET 2NH 110 HETNAM 2NH N-ACETYL-S-[(2E,6E)-3,7,11-TRIMETHYLDODECA-2,6,10- HETNAM 2 2NH TRIENYL]-L-CYSTEINYL-D-VALYL-L-ISOLEUCYL-L-METHIONINE FORMUL 2NH C36 H62 N4 O6 S2 RESIDUE 2NI 40 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O1 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C12 C8 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 1H14 2H14 CONECT C15 4 C14 N2 1H15 2H15 CONECT N2 3 C15 C16 C17 CONECT C16 4 N2 1H16 2H16 3H16 CONECT C17 3 N2 O2 N3 CONECT O2 1 C17 CONECT N3 3 C17 O3 HN3 CONECT O3 2 N3 HO3 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H8 1 C8 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'- HETNAM 2 2NI HYDROXY-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 1H2 CONECT N2 3 C2 1HN2 2HN2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 3 C5 C8 C7 CONECT C8 3 C6 1H8 2H8 CONECT C7 3 C6 O71 O72 CONECT O71 1 C7 CONECT O72 2 C7 H72 CONECT H72 1 O72 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H12 1 O12 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 O5* O1P O3P O2P CONECT O3P 2 P 3HOP CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 C5 O4 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 1H5M 2H5M 3H5M CONECT C2* 4 C1* C3* O2* H2* CONECT O2* 2 C2* CB' CONECT CB' 4 O2* CC' 1HB' 2HB' CONECT CC' 4 CB' OD' 1HC' 2HC' CONECT OD' 2 CC' NE' CONECT NE' 3 OD' CF' HE' CONECT CF' 4 NE' OG' 1HF' 2HF' CONECT OG' 2 CF' HG' CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H3T CONECT O1P 1 P CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H2* 1 C2* CONECT 1HB' 1 CB' CONECT 2HB' 1 CB' CONECT 1HC' 1 CC' CONECT 2HC' 1 CC' CONECT HE' 1 NE' CONECT 1HF' 1 CF' CONECT 2HF' 1 CF' CONECT HG' 1 OG' CONECT 2HOP 1 O2P 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 2OF 7 CONECT FE 2 O1 O2 CONECT O1 3FE 1HO1 2HO1 CONECT O2 3FE 1HO2 2HO2 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 CONECT 1HO2 1 O2 CONECT 2HO2 1 O2 END HET 2OF 7 HETNAM 2OF FERROUS ION, 2 WATERS COORDINATED FORMUL 2OF H4 O2 FE1 2+ RESIDUE 2OG 16 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 C3 O2' CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 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 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 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 2OP 11 CONECT C 3 CA O H CONECT O 1 C CONECT CB 4 CA 1HB 2HB 3HB CONECT OHN 2 CA HHN CONECT CA 4 C CB OHN HA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 3HB 1 CB CONECT HA 1 CA CONECT HHN 1 OHN CONECT H 1 C END HET 2OP 11 HETNAM 2OP (2S)-2-HYDROXYPROPANAL FORMUL 2OP C3 H6 O2 RESIDUE 2OS 68 CONECT C4 3 O11 O7 C7 CONECT C7 4 C4 1H7 2H7 C8 CONECT C8 4 C7 1H8 2H8 C9 CONECT C9 4 C8 1H9 2H9 C10 CONECT C10 4 C9 1H10 2H10 C11 CONECT C11 4 C10 1H11 2H11 C12 CONECT C12 4 C11 1H12 2H12 C31 CONECT C1 4 O2 H1 C17 C2 CONECT C2 4 C1 H2 O4 C3 CONECT C3 4 C2 C13 H3 O5 CONECT C13 4 C3 O6 O2 C18 CONECT O2 2 C1 C13 CONECT O4 2 C2 HO4 CONECT C17 4 C1 1H17 2H17 O1 CONECT O1 2 C17 HO1 CONECT C18 4 C13 1H18 2H18 O3 CONECT O3 2 C18 HO3 CONECT O5 2 C3 HO5 CONECT C21 4 O15 H21 O6 C24 CONECT C24 4 C21 H24 O9 C27 CONECT C27 4 C24 H27 O11 C16 CONECT C16 4 C27 C29 H16 O13 CONECT C29 4 C16 C32 H29 O15 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 1H32 2H32 CONECT O17 2 C32 H17 CONECT C31 4 C12 1H31 2H31 3H31 CONECT O7 1 C4 CONECT H17 1 O17 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H29 1 C29 CONECT H21 1 C21 CONECT H1 1 C1 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO5 1 O5 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT HO3 1 O3 CONECT H24 1 C24 CONECT HO9 1 O9 CONECT H27 1 C27 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT H16 1 C16 CONECT H13 1 O13 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 O5* O3P O1P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 C5 O4 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 1H5M 2H5M 3H5M CONECT C2* 4 C1* C3* O2* H2* CONECT O2* 2 C2* CB' CONECT CB' 4 O2* CC' 1HB' 2HB' CONECT CC' 4 CB' OD' 1HC' 2HC' CONECT OD' 2 CC' NE' CONECT NE' 3 OD' CF' CG' CONECT CF' 4 NE' 1HF' 2HF' 3HF' CONECT CG' 4 NE' 1HG' 2HG' 3HG' CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H3T CONECT O3P 2 P 3HOP CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H2* 1 C2* CONECT 1HB' 1 CB' CONECT 2HB' 1 CB' CONECT 1HC' 1 CC' CONECT 2HC' 1 CC' CONECT 1HF' 1 CF' CONECT 2HF' 1 CF' CONECT 3HF' 1 CF' CONECT 1HG' 1 CG' CONECT 2HG' 1 CG' CONECT 3HG' 1 CG' CONECT 2HOP 1 O2P END HET 2OT 52 HETNAM 2OT 2'-O-[2-(N,N-DIMETHYLAMINOOXY)ETHYL] THYMIDINE-5'- HETNAM 2 2OT MONOPHOSPHATE FORMUL 2OT C14 H24 N3 O10 P1 RESIDUE 2PA 10 CONECT N4 3 P2 1HN4 2HN4 CONECT N5 3 P2 1HN5 2HN5 CONECT O1 1 P2 CONECT P2 4 N4 N5 O1 O3 CONECT O3 2 P2 1HO3 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT 1HN5 1 N5 CONECT 2HN5 1 N5 CONECT 1HO3 1 O3 END HET 2PA 10 HETNAM 2PA DIAMIDOPHOSPHATE FORMUL 2PA H5 N2 O2 P1 RESIDUE 2PB 17 CONECT C1 3 H1 C2 C6 CONECT C2 3 C1 H2 C3 CONECT C3 3 C2 H3 C4 CONECT C4 3 C3 C7 C5 CONECT C5 3 C4 O9 C6 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 O8 O12 CONECT O8 1 C7 CONECT O9 2 C5 P1 CONECT P1 3 O9 O11 O13 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 END HET 2PB 17 HETNAM 2PB 2-[(DIOXIDOPHOSPHINO)OXY]BENZOATE FORMUL 2PB C7 H4 O5 P1 RESIDUE 2PC 15 CONECT N1 3 C2 C5 HN1 CONECT C2 3 N1 C3 C6 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 N1 C4 1H5 2H5 CONECT C6 3 C2 O7 O8 CONECT O7 1 C6 CONECT O8 1 C6 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT HN1 1 N1 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 1HO CONECT C2 4 O1 C3 1H2 2H2 CONECT C3 4 C2 O4 1H3 2H3 CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 1H5 2H5 CONECT C6 4 C5 O7 1H6 2H6 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 1H8 2H8 CONECT C9 4 C8 O10 1H9 2H9 CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 1H11 2H11 CONECT C12 4 C11 O13 1H12 2H12 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 1H14 2H14 CONECT C15 4 C14 O16 1H15 2H15 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 1H17 2H17 CONECT C18 4 C17 O19 1H18 2H18 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 1H20 2H20 CONECT C21 4 C20 O22 1H21 2H21 CONECT O22 2 C21 C23 CONECT C23 4 O22 C24 1H23 2H23 CONECT C24 4 C23 O25 1H24 2H24 CONECT O25 2 C24 C26 CONECT C26 4 O25 C27 1H26 2H26 CONECT C27 4 C26 O28 1H27 2H27 CONECT O28 2 C27 2HO CONECT 1HO 1 O1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 2HO 1 O28 END HET 2PE 66 HETNAM 2PE NONAETHYLENE GLYCOL FORMUL 2PE C18 H38 O10 RESIDUE 2PG 18 CONECT C1 3 O1 O2 C2 CONECT C2 4 C1 C3 O1P H2 CONECT C3 4 C2 O3 1H3 2H3 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 3HOP CONECT O4P 2 P 4HOP CONECT HO2 1 O2 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H3 1 O3 CONECT 3HOP 1 O3P CONECT 4HOP 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 1H3 2H3 CONECT N4 3 C3 C10 HN4 CONECT N5 2 C6 C10 CONECT C6 3 N5 N7 N6 CONECT N6 3 C6 1HN6 2HN6 CONECT N7 3 C6 C8 HN7 CONECT C8 3 N7 C9 O8 CONECT O8 1 C8 CONECT C9 3 N1 C8 C10 CONECT C10 3 N4 N5 C9 CONECT C11 4 C2 O4 1H11 2H11 CONECT O4 2 C11 P1 CONECT P1 4 O4 O1P O2P O3P CONECT O1P 1 P1 CONECT O2P 2 P1 2HOP CONECT O3P 2 P1 P2 CONECT P2 4 O3P O4P O5P O6P CONECT O4P 1 P2 CONECT O5P 2 P2 5HOP CONECT O6P 2 P2 6HOP CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT HN4 1 N4 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT HN7 1 N7 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 2HOP 1 O2P CONECT 5HOP 1 O5P CONECT 6HOP 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 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG 1HD 2HD 3HD CONECT HXT 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT HN2 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 3HD 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 1H2 2H2 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 3HOP CONECT O4P 2 P 4HOP CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H12 1 O12 CONECT 3HOP 1 O3P CONECT 4HOP 1 O4P END HET 2PL 14 HETNAM 2PL PHOSPHOGLYCOLIC ACID FORMUL 2PL C2 H5 O6 P1 RESIDUE 2PM 40 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C7 C6 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 O1 C8 H7 CONECT C8 3 C7 C13 C9 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 1H14 2H14 CONECT C15 4 C14 N1 1H15 2H15 CONECT N1 3 C15 C16 C17 CONECT C16 4 N1 1H16 2H16 3H16 CONECT C17 4 N1 1H17 2H17 3H17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 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 HP O1P O2P O3P 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 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 1H5 2H5 3H5 CONECT C1' 4 C2 C2' 1H1' 2H1' CONECT C2' 4 C1' C3' 1H2' 2H2' CONECT C3' 4 C2' 1H3' 2H3' 3H3' CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 3H3' 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 O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* C1* 1H2* 2H2* 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H6 1 C6 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 END HET 2PR 36 HETSYN 2PR 2-AMINOPURINE-2'-DEOXYRIBO-5'-MONOPHOSPHATE HETNAM 2PR 2-AMINO-9-[2'-DEOXYRIBOFURANOSYL]-9H-PURINE-5'- HETNAM 2 2PR MONOPHOSPHATE FORMUL 2PR C10 H14 N5 O6 P1 RESIDUE 2PT 57 CONECT S 2PT C7 CONECT N6 3 C7 C23 C8 CONECT N7 3 H7 C7 C24 CONECT N8 3 C9 H8 C10 CONECT N9 3 C17 H9 C16 CONECT C7 3 S N6 N7 CONECT C8 4 N6 H81 H82 C9 CONECT C9 4 N8 C8 H91 H92 CONECT C10 3 N8 C22 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 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 1H23 2H23 3H23 CONECT C24 4 N7 1H24 2H24 3H24 CONECT C5 4 H51 H52 C6 N4 CONECT C6 4 C5 H61 N5 H62 CONECT N5 4 C6 1HN5 2HN5 PT CONECT PT 3 S N5 N4 CONECT N4 4 C5 PT H41 H42 CONECT H7 1 N7 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H8 1 N8 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H9 1 N9 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT 1HN5 1 N5 CONECT 2HN5 1 N5 CONECT H41 1 N4 CONECT H42 1 N4 END HET 2PT 57 HETNAM 2PT 1-[2-(ACRIDIN-9-YLAMINO)ETHYL]-1,3-DIMETHYLTHIOUREA- HETNAM 2 2PT PLATINUM(II)-ETHANE-1,2-DIAMINE FORMUL 2PT C20 H29 N6 PT1 S1 2+ 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 1H6 2H6 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 1H11 2H11 CONECT C12 4 C6 C11 1H12 2H12 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 1H24 2H24 CONECT N25 3 C23 C27 H25 CONECT C26 4 C24 C27 1H26 2H26 CONECT C27 4 N25 C26 1H27 2H27 CONECT H2 1 C2 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H9 1 C9 CONECT H10 1 N10 CONECT H16 1 N16 CONECT H22 1 N22 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H25 1 N25 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 END HET 2PU 49 HETSYN 2PU N'-(PYRROLIDINO[2,1-B]ISOINDOLIN-4-ON-8-YL)-N-(5- HETSYN 2 2PU (PYRROLIDIN-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 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' 1HC5 2HC5 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 1H63 2H63 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 HO2 1 O2' CONECT HO3 1 O3' CONECT H66 1 O66 CONECT H67 1 O67 CONECT HC1 1 C1' CONECT HC2 1 C2 CONECT H2' 1 C2' CONECT HC3 1 C3' CONECT HC4 1 C4' CONECT 1HC5 1 C5' CONECT 2HC5 1 C5' CONECT HC8 1 C8 CONECT H61 1 C61 CONECT 1H63 1 C63 CONECT 2H63 1 C63 CONECT HN6 1 N6 END HET 2SA 49 HETSYN 2SA ADENYLOSUCCINIC ACID HETNAM 2SA 2-[9-(3,4-DIHYDROXY-5-PHOSPHONOOXYMETHYL-TETRAHYDRO- HETNAM 2 2SA FURAN-2-YL)-9H-PURIN-6-YLAMINO]-SUCCINIC ACID FORMUL 2SA C14 N5 O11 P1 H18 RESIDUE 2SI 27 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 O61 O62 CONECT O1 2 C1 1H1O CONECT O2 2 C2 S CONECT O3 2 C3 1H3O CONECT O5 2 C1 C5 CONECT O61 2 C6 1HO6 CONECT O62 1 C6 CONECT S 4 O2 O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S 3HOS CONECT O4 2 C4 1H4O CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H1O 1 O1 CONECT 1H3O 1 O3 CONECT 1H4O 1 O4 CONECT 3HOS 1 O3S CONECT 1HO6 1 O61 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 C1 C4 N5 H5 CONECT N5 3 C5 C8 HN5 CONECT C4 4 C5 C3 O4 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 1H7 2H7 3H7 CONECT C8 4 N5 C9 1H8 2H8 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 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) HETNAM 2 2SK CYCLOPENTANE-1,2,3-TRIOL FORMUL 2SK C13 H19 N1 O3 S1 RESIDUE 2SP 125 CONECT O1P 2 H1P P 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 1H1 2H1 C2 CONECT C2 4 C1 H2 O2 C3 CONECT O2 2 C2 C31 CONECT C31 3 O2 O31 C32 CONECT O31 1 C31 CONECT C32 4 C31 1H32 2H32 C33 CONECT C33 4 C32 1H33 2H33 C34 CONECT C34 4 C33 1H34 2H34 C35 CONECT C35 4 C34 1H35 2H35 C36 CONECT C36 4 C35 1H36 2H36 C37 CONECT C37 4 C36 1H37 2H37 C38 CONECT C38 4 C37 1H38 2H38 C39 CONECT C39 4 C38 1H39 2H39 C40 CONECT C40 4 C39 1H40 2H40 C41 CONECT C41 4 C40 1H41 2H41 C42 CONECT C42 4 C41 1H42 2H42 C43 CONECT C43 4 C42 1H43 2H43 C44 CONECT C44 4 C43 1H44 2H44 C45 CONECT C45 4 C44 1H45 2H45 C46 CONECT C46 4 C45 1H46 2H46 C47 CONECT C47 4 C46 1H47 2H47 C48 CONECT C48 4 C47 1H48 2H48 3H48 CONECT C3 4 C2 1H3 2H3 O3 CONECT O3 2 C3 C11 CONECT C11 3 O3 O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 1H12 2H12 C13 CONECT C13 4 C12 1H13 2H13 C14 CONECT C14 4 C13 1H14 2H14 C15 CONECT C15 4 C14 1H15 2H15 C16 CONECT C16 4 C15 1H16 2H16 C17 CONECT C17 4 C16 1H17 2H17 C18 CONECT C18 4 C17 1H18 2H18 C19 CONECT C19 4 C18 1H19 2H19 C20 CONECT C20 4 C19 1H20 2H20 C21 CONECT C21 4 C20 1H21 2H21 C22 CONECT C22 4 C21 1H22 2H22 C23 CONECT C23 4 C22 1H23 2H23 C24 CONECT C24 4 C23 1H24 2H24 C25 CONECT C25 4 C24 1H25 2H25 C26 CONECT C26 4 C25 1H26 2H26 C27 CONECT C27 4 C26 1H27 2H27 C28 CONECT C28 4 C27 1H28 2H28 3H28 CONECT H1P 1 O1P CONECT H4P 1 O4P CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 3H48 1 C48 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 END HET 2SP 125 HETNAM 2SP (1S)-2-(PHOSPHONOOXY)-1-[(STEAROYLOXY)METHYL]ETHYL HETNAM 2 2SP STEARATE FORMUL 2SP C39 H77 O8 P1 RESIDUE 2ST 40 CONECT O3P 2 P 3HOP CONECT P 4 O3P O1P O5* O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT N1 3 C1* C2 C6 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 C5 O4 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5A CONECT C5A 4 C5 1H5A 2H5A 3H5A CONECT C2* 4SE C3* C1* H2* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* O4* 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* 4SE 1HA* 2HA* 3HA* CONECT O3* 2 C3* H3T CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT H6 1 C6 CONECT HN3 1 N3 CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 3H5A 1 C5A CONECT H2* 1 C2* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H3* 1 C3* CONECT 1HA* 1 CA* CONECT 2HA* 1 CA* CONECT 3HA* 1 CA* CONECT H3T 1 O3* END HET 2ST 40 HETNAM 2ST 5-METHYL-2'-SE-METHYL-2'-SELENOURIDINE 5'-(DIHYDROGEN HETNAM 2 2ST PHOSPHATE) FORMUL 2ST C11 H17 N2 O8 P1 SE1 RESIDUE 2TB 27 CONECT C1 4 C6 C2 N1 H1 CONECT C2 4 C1 C3 1H2 2H2 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 1HN1 2HN1 3HN1 CONECT N3 4 C3 1HN3 2HN3 3HN3 CONECT O5 2 C5 HO5 CONECT O4 2 C4 HO4 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 3HN1 1 N1 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT 3HN3 1 N3 CONECT HO5 1 O5 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 2TN 41 CONECT O1 1 C11 CONECT C11 3 O1 N2 C10 CONECT N2 3 C11 1HN2 2HN2 CONECT C10 4 C11 C7 1H10 2H10 CONECT C7 3 C10 C6 C8 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 1H1 2H1 CONECT C2 4 C1 C3 O3 H2 CONECT O3 2 C2 HO3 CONECT C3 4 C2 N1 1H3 2H3 CONECT N1 3 C3 C12 HN1 CONECT C12 4 N1 C14 C13 H12 CONECT C14 4 C12 1H14 2H14 3H14 CONECT C13 4 C12 1H13 2H13 3H13 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT HN1 1 N1 CONECT H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 END HET 2TN 41 HETSYN 2TN ATENOLOL HETNAM 2TN 2-(4-(2-HYDROXY-3-(ISOPROPYLAMINO)PROPOXY)PHENYL) HETNAM 2 2TN ETHANAMIDE FORMUL 2TN C14 H22 N2 O3 RESIDUE 2TP 43 CONECT N1* 2 C2* C6* CONECT C2* 3 N1* C2A N3* CONECT C2A 4 C2* 1H2A 2H2A 3H2A 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 1H35 2H35 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 1H4A 2H4A 3H4A CONECT C5A 4 C5 C5B 1H5A 2H5A CONECT C5B 4 C5A O5G 1H5B 2H5B CONECT O5G 2 C5B P1 CONECT P1 4 O5G O11 O12 O13 CONECT O11 2 P1 P2 CONECT O12 1 P1 CONECT O13 1 P1 CONECT P2 4 O11 O21 O22 O23 CONECT O21 1 P2 CONECT O22 1 P2 CONECT O23 1 P2 CONECT O4' 2 N4* H4 CONECT H6* 1 C6* CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT H4* 1 N4* CONECT H4 1 O4' CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT H2 1 C2 CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 3H4A 1 C4A CONECT 1H5B 1 C5B CONECT 2H5B 1 C5B END HET 2TP 43 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 HETNAM 3 2TP TRIHYDROGEN DIPHOSPHATE FORMUL 2TP C12 H16 N4 O8 P2 S1 RESIDUE 2TY 41 CONECT N 3 CA 1HN 2HN CONECT CA 4 N C CB HA CONECT CB 4 CA CG 1HB 2HB CONECT C 3 CA O OXT CONECT O 1 C CONECT CG 3 CB CD2 CD1 CONECT CD1 3 CG CE1 OX1 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 HOH CONECT C1' 3 C2 C2' C6' 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 1H2 2H2 CONECT C1 3 NX1 C2 H1 CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD2 1 CD2 CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HOH 1 OH CONECT HE1 1 CE1 CONECT HX1 1 OX1 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 N1 O5 O6 CONECT O5 1 S1 CONECT O6 2 S1 HO6 CONECT N1 3 S1 C5 HN1 CONECT C5 3 N1 C2 C4 CONECT C4 3 C5 C1 H4 CONECT C2 3 C5 C6 H2 CONECT C6 3 C2 C3 H6 CONECT C3 3 C6 C19 C1 CONECT C1 3 C4 C3 H1 CONECT C19 4 C3 C7 1H19 2H19 CONECT C7 4 C19 C8 C10 C9 CONECT C8 3 C7 O1 O2 CONECT O2 1 C8 CONECT O1 2 C8 C17 CONECT C17 4 O1 1H17 2H17 3H17 CONECT C9 3 C7 O3 O4 CONECT O4 2 C9 C18 CONECT C18 4 O4 1H18 2H18 3H18 CONECT O3 1 C9 CONECT C10 4 C7 C11 1H10 2H10 CONECT C11 3 C10 C14 C13 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 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT HO6 1 O6 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 END HET 2UN 49 HETNAM 2UN {4-[2-BENZYL-3-METHOXY-2-(METHOXYCARBONYL)-3- HETNAM 2 2UN OXOPROPYL]PHENYL}SULFAMIC ACID FORMUL 2UN C19 H21 N1 O7 S1 RESIDUE 2VA 49 CONECT CG2 4 CB 1HG2 2HG2 3HG2 CONECT CB 4 CG2 CA HB CG1 CONECT CG1 4 CB 1HG1 2HG1 3HG1 CONECT CA 4 CB C HA N CONECT N 3 CA 1HN 2HN CONECT C 3 CA NAZ O CONECT O 1 C CONECT NAZ 3 C C2* HAZ CONECT C2* 4 NAZ C1* H2* C3* CONECT C3* 4 C2* C4* H3* O3* CONECT O3* 2 C3* H1 CONECT C4* 4 C3* C5* H4* O4* CONECT C5* 4 C4* O5* 1H5* 2H5* CONECT O5* 2 C5* H5* CONECT O4* 2 C4* C1* CONECT C1* 4 C2* O4* H1* N9 CONECT N9 3 C1* C8 C4 CONECT C8 3 N9 H8 N7 CONECT N7 2 C8 C5 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 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 1HN6 2HN6 CONECT H5* 1 O5* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H2* 1 C2* CONECT HAZ 1 NAZ CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT HB 1 CB CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 1 CG2 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 3HG1 1 CG1 CONECT H3* 1 C3* CONECT H1 1 O3* END HET 2VA 49 HETNAM 2VA 2'-(L-VALYL)AMINO-2'-DEOXYADENOSINE FORMUL 2VA C15 H23 N7 O4 RESIDUE 300 24 CONECT C1 3 C6 H1 C2 CONECT C2 3 C1 H2 C3 CONECT C3 3 C2 H3 C4 CONECT C4 3 C3 O12 C5 CONECT C5 3 C4 O11 C6 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 1H13 2H13 3H13 CONECT P17 4 O11 O18 O20 O19 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 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT H10 1 C10 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 N4 O8 N2 CONECT C5 3 O7 N4 C6 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 1H13 2H13 CONECT C12 4 C13 O11 1H12 2H12 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 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 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- HETNAM 2 302 YL)-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 H18 C17 CONECT C17 3 N18 N19 C4 CONECT N19 3 C17 1H19 2H19 CONECT C4 3 C17 C5 C3 CONECT C5 3 C4 H5 C6 CONECT C6 3 C5 C10 C1 CONECT C10 3 C6 H10 C11 CONECT C11 3 C10 H11 C12 CONECT C12 3 C11 C13 C20 CONECT C13 3 C12 H13 C1 CONECT C1 3 C6 C13 C2 CONECT C2 3 C1 H2 C3 CONECT C3 3 C4 C2 H3 CONECT C20 3 C12 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 H22 C23 CONECT C23 3 N22 C28 C24 CONECT C28 3 C23 H28 C27 CONECT C27 3 C28 C26 C35 CONECT C26 3 C27 C25 C32 CONECT C25 3 C26 H25 C24 CONECT C24 3 C23 C25 H24 CONECT C32 4 C26 1H32 2H32 C33 CONECT C33 4 C32 1H33 2H33 N34 CONECT N34 3 C33 H34 C35 CONECT C35 4 C27 N34 H35 C40 CONECT C40 4 C35 H40 C42 C46 CONECT C42 4 C40 1H42 2H42 3H42 CONECT C46 4 C40 1H46 2H46 3H46 CONECT H18 1 N18 CONECT 1H19 1 N19 CONECT 2H19 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 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT H34 1 N34 CONECT H35 1 C35 CONECT H40 1 C40 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 3H46 1 C46 END HET 303 55 HETSYN 303 6-[N-(1-ISOPROPYL-1,2,3,4-TETRAHYDRO-7-ISOQUINOLINYL) HETSYN 2 303 CARBAMYL]-2-NAPHTHALENECARBOXAMIDINE HETNAM 303 6-[(Z)-AMINO(IMINO)METHYL]-N-(1-ISOPROPYL-1,2,3,4- HETNAM 2 303 TETRAHYDROISOQUINOLIN-7-YL)-2-NAPHTHAMIDE FORMUL 303 C24 H26 N4 O1 RESIDUE 307 72 CONECT F9 1 C7 CONECT C7 4 F9 C6 F10 F8 CONECT F10 1 C7 CONECT F8 1 C7 CONECT C6 3 C7 C5 C11 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 1H14 2H14 CONECT N21 3 C14 C23 C22 CONECT C22 4 N21 1H22 2H22 3H22 CONECT C23 4 N21 C24 1H23 2H23 CONECT C24 4 C23 N25 1H24 2H24 CONECT N25 3 C24 C26 C28 CONECT C28 4 N25 1H28 2H28 3H28 CONECT C26 4 N25 C27 1H26 2H26 CONECT C27 3 C26 C29 C33 CONECT C29 3 C27 O30 H29 CONECT O30 2 C29 C31 CONECT C31 3 O30 C40 C32 CONECT C32 3 C31 C33 C35 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 1H39 2H39 3H39 CONECT C36 3 C35 C38 C37 CONECT C37 4 C36 1H37 2H37 3H37 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT H40 1 C40 CONECT H29 1 C29 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H12 1 C12 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H11 1 C11 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H35 1 C35 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 END HET 307 72 HETNAM 307 6,7-DIMETHYL-3-[(METHYL{2-[METHYL({1-[3- HETNAM 2 307 (TRIFLUOROMETHYL)PHENYL]-1H-INDOL-3-YL}METHYL)AMINO] HETNAM 3 307 ETHYL}AMINO)METHYL]-4H-CHROMEN-4-ONE FORMUL 307 C32 H32 N3 O2 F3 RESIDUE 312 55 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 HC2 C3 CONECT C3 3 C2 HC3 C4 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 HN3 C8 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' HC2' C3' CONECT C3' 3 C2' C31' C4' CONECT C31' 4 C3' H31B C32' C42' CONECT C32' 3C31' O33' O34' CONECT O33' 1C32' CONECT O34' 1C32' CONECT C42' 4C31' H42A H42B C43' CONECT C43' 3C42' O44' O45' CONECT O44' 1C43' CONECT O45' 1C43' CONECT C4' 3 C3' HC4' C5' CONECT C5' 3 C4' C6' C1'' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT C1'' 3 C5' C2'' C6'' CONECT C2'' 3C1'' C3'' O2'' CONECT C3'' 3C2'' C4'' H3'' CONECT C4'' 3C3'' C5'' H4'' CONECT C5'' 3C4'' C6'' H5'' CONECT C6'' 3C1'' C5'' H6'' CONECT O2'' 2C2'' CME CONECT CME 4O2'' 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 1C31' CONECT H42A 1C42' CONECT H42B 1C42' CONECT HC4' 1 C4' CONECT HME1 1 CME CONECT HME2 1 CME CONECT HME3 1 CME CONECT H3'' 1C3'' CONECT H4'' 1C4'' CONECT H5'' 1C5'' CONECT H6'' 1C6'' 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 H1 C6 CONECT C2 3 C1 C3 S7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N11 C6 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 C15 N12 CONECT N12 2 N11 C13 CONECT C13 3 N12 C14 C21 CONECT C14 3 C13 N20 C15 CONECT C15 3 N11 C14 O17 CONECT C17 4 C6 1H17 2H17 3H17 CONECT O17 2 C15 H17 CONECT N19 2 C25 N20 CONECT N20 2 C14 N19 CONECT C21 4 C13 1H21 2H21 3H21 CONECT O22 2 H22 C23 CONECT C23 3 O22 O26 C24 CONECT C24 3 C23 C27 C25 CONECT C25 3 N19 C24 C30 CONECT O26 1 C23 CONECT C27 3 C24 H27 C28 CONECT C28 3 C27 H28 C29 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 H22 1 O22 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H17 1 O17 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT H10 1 O10 CONECT H34 1 O34 END HET 326 49 HETSYN 326 2-[5-HYDROXY-3-METHYL-1-(2-METHYL-4-SULFO-PHENYL)-1H- HETSYN 2 326 PYRAZOL-4-YLAZO]-4-SULFO-BENZOIC ACID HETNAM 326 2-{(E)-[5-HYDROXY-3-METHYL-1-(2-METHYL-4-SULFOPHENYL)- HETNAM 2 326 1H-PYRAZOL-4-YL]DIAZENYL}-4-SULFOBENZOIC ACID FORMUL 326 C18 H16 N4 O9 S2 RESIDUE 32P 74 CONECT C1 3 C6 H1 C2 CONECT C2 3 C1 H2 C3 CONECT C3 3 C2 H3 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C7 C6 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 1H7 2H7 CONECT C8 3 O1 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 O4 C11 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 O6 N2 CONECT C15 4 O4 C16 1H15 2H15 CONECT C16 3 C15 N1 O5 CONECT N1 3 C16 C22 HN1 CONECT O5 1 C16 CONECT N2 3 C14 HN2 C17 CONECT O6 1 C14 CONECT C17 4 N2 H17 C25 C18 CONECT C18 4 C17 1H18 2H18 3H18 CONECT C19 4 C23 1H19 2H19 C20 CONECT C20 4 C19 1H20 2H20 C21 CONECT C21 4 C20 1H21 2H21 C22 CONECT C22 4 N1 C21 1H22 2H22 CONECT N3 31HN3 2HN3 C23 CONECT C23 4 C19 N3 1H23 2H23 CONECT C24 3 C25 H24 C29 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 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT HN1 1 N1 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H9 1 C9 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H11 1 C11 CONECT HN2 1 N2 CONECT H17 1 C17 CONECT H24 1 C24 CONECT H29 1 C29 CONECT H27 1 C27 CONECT H26 1 C26 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 END HET 32P 74 HETNAM 32P 3-{2-[(5-AMINOPENTYL)AMINO]-2-OXOETHOXY}-5-({[1-(4- HETNAM 2 32P FLUOROPHENYL)ETHYL]AMINO}CARBONYL)PHENYL HETNAM 3 32P PHENYLMETHANESULFONATE FORMUL 32P C29 H34 N3 O6 F1 S1 RESIDUE 32S 24 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB 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 3SEL CZ2 HZ3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 END HET 32S 24 HETNAM 32S (S)-2-AMINO-3-(4H-SELENOLO[3,2-B]-PYRROL-6-YL)- HETNAM 2 32S PROPIONIC 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 1HB 2HB 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 HXT 1 OXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 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 331 71 CONECT C1 3 N2 C4 C3 CONECT N2 3 C1 C5 H36 CONECT C3 3 C1 C6 F7 CONECT C4 3 C1 H37 C8 CONECT C5 3 N2 N9 O10 CONECT C6 3 C3 C11 H38 CONECT F7 1 C3 CONECT C8 3 C4 H39 C11 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 H42 H43 C16 CONECT F14 1 C11 CONECT C15 4 C12 C17 H44 H45 CONECT C16 4 C13 H46 H47 C18 CONECT C17 3 C15 C20 C19 CONECT C18 4 C16 H48 H49 C21 CONECT C19 3 C17 H50 C22 CONECT C20 3 C17 C23 H51 CONECT C21 4 C18 H52 H53 C24 CONECT C22 3 C19 C25 H54 CONECT C23 3 C20 C25 H55 CONECT C24 4 C21 H56 H57 C26 CONECT C25 3 C22 C23 O27 CONECT C26 4 C24 H58 H59 C28 CONECT O27 2 C25 C29 CONECT C28 4 C26 H60 H61 H62 CONECT C29 4 O27 C30 C32 C31 CONECT C30 3 C29 O33 O34 CONECT C31 4 C29 H63 H64 C35 CONECT C32 4 C29 H65 H66 H67 CONECT O33 2 C30 H33 CONECT O34 1 C30 CONECT C35 4 C31 H69 H70 H71 CONECT H33 1 O33 CONECT H55 1 C23 CONECT H51 1 C20 CONECT H50 1 C19 CONECT H54 1 C22 CONECT H44 1 C15 CONECT H45 1 C15 CONECT H40 1 C12 CONECT H41 1 C12 CONECT H36 1 N2 CONECT H37 1 C4 CONECT H39 1 C8 CONECT H38 1 C6 CONECT H42 1 C13 CONECT H43 1 C13 CONECT H46 1 C16 CONECT H47 1 C16 CONECT H48 1 C18 CONECT H49 1 C18 CONECT H52 1 C21 CONECT H53 1 C21 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 H65 1 C32 CONECT H66 1 C32 CONECT H67 1 C32 CONECT H63 1 C31 CONECT H64 1 C31 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) HETNAM 2 331 ETHYL]PHENOXY)-2-METHYLBUTYRIC ACID FORMUL 331 C27 H36 N2 O4 F2 RESIDUE 334 34 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 HC2 C3 CONECT C3 3 C2 HC3 C4 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 HN3 C8 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' HC2' C3' CONECT C3' 3 C2' C31' C4' CONECT C31' 4 C3' H32' H33' H34' CONECT C4' 3 C3' HC4' C5' 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' 1C31' CONECT H33' 1C31' CONECT H34' 1C31' CONECT HC4' 1 C4' END HET 334 34 HETSYN 334 CRA_9334 HETNAM 334 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6- HETNAM 2 334 BROMO-4-METHYLBENZENOLATE FORMUL 334 C15 H13 N4 O1 BR1 RESIDUE 335 69 CONECT C32 4 C33 C1 1H32 2H32 CONECT C33 3 C32 C4B C4A 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 P40 F38 F39 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 1H12 2H12 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 C8A C7B 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 H41 1 O41 CONECT H42 1 O42 CONECT H5B 1 C5B CONECT H4B 1 C4B CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H2B 1 C2B CONECT H1B 1 C1B CONECT H21 1 O21 CONECT H22 1 O22 CONECT H6A 1 C6A CONECT H53 1 C53 CONECT H55 1 C55 CONECT H54 1 C54 CONECT H6B 1 C6B CONECT H8A 1 C8A CONECT H9A 1 C9A CONECT H9B 1 C9B CONECT H8B 1 C8B CONECT H4A 1 C4A CONECT H5A 1 C5A END HET 335 69 HETNAM 335 [4-(2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4- HETNAM 2 335 [DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL) HETNAM 3 335 PHENYL](DIFLUORO)METHYLPHOSPHONIC ACID FORMUL 335 C29 H25 N3 O6 F4 P2 RESIDUE 336 67 CONECT C1 4 N12 1H1 2H1 C13 CONECT C4 4 C13 H4 C6 C33 CONECT C6 4 C4 1H6 2H6 C9 CONECT C9 4 C6 N12 1H9 2H9 CONECT N12 3 C1 C9 C65 CONECT C13 4 C1 C4 1H13 2H13 CONECT CL16 1 C19 CONECT C17 3 C29 H17 C41 CONECT C19 3CL16 C20 C35 CONECT C20 3 C19 C42 H20 CONECT C22 4 C25 1H22 2H22 C42 CONECT C25 4 C22 C41 1H25 2H25 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 H33 C39 C40 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 C49 1H43 2H43 C46 CONECT C46 4 C43 N54 1H46 2H46 CONECT C49 4 C43 C51 H49 C61 CONECT C51 4 C49 C58 1H51 2H51 CONECT N54 3 C46 C55 C58 CONECT C55 3 N54 N56 O57 CONECT N56 3 C55 1H56 2H56 CONECT O57 1 C55 CONECT C58 4 C51 N54 1H58 2H58 CONECT C61 4 C49 1H61 2H61 C65 CONECT O64 1 C65 CONECT C65 3 N12 C61 O64 CONECT 1H56 1 N56 CONECT 2H56 1 N56 CONECT 1H58 1 C58 CONECT 2H58 1 C58 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT H49 1 C49 CONECT 1H61 1 C61 CONECT 2H61 1 C61 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H33 1 C33 CONECT H30 1 C30 CONECT H17 1 C17 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H20 1 C20 CONECT H35 1 C35 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H46 1 C46 CONECT 2H46 1 C46 END HET 336 67 HETSYN 336 SCH66336 HETNAM 336 4-{2-[4-(3,10-DIBROMO-8-CHLORO-6,11-DIHYDRO-5H- HETNAM 2 336 BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDIN-11-YL)PIPERIDIN-1- HETNAM 3 336 YL]-2-OXOETHYL}PIPERIDINE-1-CARBOXAMIDE FORMUL 336 C27 H31 N4 O2 BR2 CL1 RESIDUE 338 32 CONECT C1 3 O30 C6 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O10 C4 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 C19 C15 CONECT C15 3 C13 C23 C16 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 H30 1 O30 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H31 1 O31 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 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 OX CZ 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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 N5 1H4 2H4 CONECT N5 3 C4 C6 HN5 CONECT C6 4 N5 N7 N8 H6 CONECT N7 3 C6 1HN7 2HN7 CONECT N8 3 C6 1HN8 2HN8 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 C17 C15 H14 CONECT C15 3 N1 C14 O16 CONECT O16 1 C15 CONECT C17 4 C14 C18 C19 H17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT C19 4 C17 1H19 2H19 3H19 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 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 N27 1H26 2H26 CONECT N27 3 C26 C28 H27 CONECT C28 3 N27 N29 O30 CONECT N29 3 C28 1H29 2H29 CONECT O30 1 C28 CONECT C31 3 N20 O32 N33 CONECT O32 1 C31 CONECT N33 3 C31 C34 H33 CONECT C34 4 N33 C42 C35 H34 CONECT C35 3 C34 C40 C36 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 1H42 2H42 3H42 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H17 1 C17 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT H14 1 C14 CONECT H13 1 N13 CONECT H21 1 C21 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H27 1 N27 CONECT 1H29 1 N29 CONECT 2H29 1 N29 CONECT H20 1 N20 CONECT H33 1 N33 CONECT H34 1 C34 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 CONECT H40 1 C40 CONECT H39 1 C39 CONECT H37 1 C37 CONECT H36 1 C36 CONECT HN1 1 N1 CONECT HY 1 CY CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT 1HN7 1 N7 CONECT 2HN7 1 N7 CONECT 1HN8 1 N8 CONECT 2HN8 1 N8 CONECT H10 1 C10 CONECT H11 1 C11 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- HETNAM 3 339 YLAMINO)-3-METHYL-1-OXOBUTAN-2-YL)-5-UREIDOPENTANAMIDE FORMUL 339 C29 H45 N10 O5 BR1 S1 RESIDUE 33P 44 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 1H2A 2H2A 3H2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N7 1H4A 2H4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4A 1H5A 2H5A CONECT O4A 2 C5A PA CONECT PA 4 O4A O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PA 3HOA CONECT PB 4 O1B O2B O3B O4B CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PB 3HOB CONECT N7 3 C4A C8 HN7 CONECT C8 4 N7 C9 1H8 2H8 CONECT C9 4 C8 O4B C10 H9 CONECT O4B 2 PB C9 CONECT C10 4 C9 1H10 2H10 3H10 CONECT 2HOA 1 O2A CONECT 3HOA 1 O3A CONECT 2HOB 1 O2B CONECT 3HOB 1 O3B CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT HN7 1 N7 CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT HO3 1 O3 CONECT H6 1 C6 CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A END HET 33P 44 HETNAM 33P {3-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN- HETNAM 2 33P 4-YLMETHYL)-AMINO]-2-METHYL-PROPYL}-PHOSPHONIC ACID FORMUL 33P C11 H20 N2 O9 P2 RESIDUE 340 40 CONECT C1 3 C2 C6 1H1 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 1H12 2H12 3H12 CONECT C19 4 C9 O20 1H19 2H19 CONECT O20 2 C19 C24 CONECT C24 3 O20 C25 C29 CONECT C25 3 C24 C26 1H25 CONECT C26 3 C25 C27 1H26 CONECT C27 3 C26 C28 1H27 CONECT C28 3 C27 C29 1H28 CONECT C29 3 C24 C28 1H29 CONECT C37 4 C8 1H37 2H37 3H37 CONECT O44 2 C6 C45 CONECT C45 4 O44 1H45 2H45 3H45 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 1 C45 CONECT 1H1 1 C1 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H29 1 C29 CONECT 1H28 1 C28 CONECT 1H25 1 C25 CONECT 1H26 1 C26 CONECT 1H27 1 C27 END HET 340 40 HETNAM 340 5-METHOXY-1,2-DIMETHYL-3-(PHENOXYMETHYL)INDOLE-4,7- HETNAM 2 340 DIONE FORMUL 340 C18 H17 N1 O4 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 1H26 2H26 CONECT C27 4 C26 O28 1H27 2H27 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 1H29 2H29 CONECT C30 4 C25 C29 1H30 2H30 CONECT C39 4 C25 C40 1H39 2H39 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 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT HN 1 N43 CONECT HO 1 O45 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 END HET 345 48 HETNAM 345 4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYL]-4-METHYL- HETNAM 2 345 TETRAHYDRO-PYRAN;COMPOUND WITH N-HYDROXY-ACETAMIDE FORMUL 345 C19 H20 N1 O6 CL1 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 2H27 1H27 CONECT C29 4 C27 O28 2H29 1H29 CONECT O28 2 C29 C31 CONECT C31 4 C26 O28 2H31 1H31 CONECT C8 3 C13 C9 H8 CONECT C9 3 C8 O23 C10 CONECT O23 2 C9 C24 CONECT C24 4 O23 C30 1H24 2H24 CONECT C30 4 C24 3H30 2H30 1H30 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 2H27 1 C27 CONECT 1H27 1 C27 CONECT 2H29 1 C29 CONECT 1H29 1 C29 CONECT 2H31 1 C31 CONECT 1H31 1 C31 CONECT H8 1 C8 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H30 1 C30 CONECT 2H30 1 C30 CONECT 1H30 1 C30 CONECT H10 1 C10 CONECT H14 1 C14 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 CONECT H1 1 O1 END HET 346 54 HETSYN 346 (2R)-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO){5-ETHOXY-2- HETSYN 2 346 FLUORO-3-[(3R)-TETRAHYDROFURAN-3-YLOXY]PHENYL}ACETIC HETSYN 3 346 ACID HETNAM 346 (R)-(4-CARBAMIMIDOYL-PHENYLAMINO)-[5-ETHOXY-2-FLUORO- HETNAM 2 346 3-[(R)-TETRAHYDRO-FURAN-3-YLOXY]-PHENYL]-ACETIC ACID FORMUL 346 C21 H24 N3 O5 F1 RESIDUE 348 67 CONECT N1 3 C3 1H1N 2H1N 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 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 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 1H23 2H23 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 1H28 2H28 3H28 CONECT C26 3 C30 C25 H26 CONECT C25 3 C24 C26 H25 CONECT C18 4 C17 C41 C42 H18 CONECT C41 4 C18 1H41 2H41 3H41 CONECT C42 4 C18 1H42 2H42 3H42 CONECT 1H1N 1 N1 CONECT 2H1N 1 N1 CONECT H9 1 C9 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H22 1 C22 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H15 1 C15 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H32 1 C32 CONECT H25 1 C25 CONECT H31 1 C31 CONECT H26 1 C26 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 CONECT H2N 1 N2 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] HETNAM 3 348 BENZENECARBOXIMIDAMIDE FORMUL 348 C27 H34 N4 O2 RESIDUE 34A 20 CONECT N1 3 C1 1HN1 2HN1 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 1H7 2H7 3H7 CONECT C8 4 C5 1H8 2H8 3H8 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 END HET 34A 20 HETNAM 34A 3,4-DIMETHYLANILINE FORMUL 34A C8 H11 N1 RESIDUE 34C 28 CONECT CL1 1 C1 CONECT C1 3CL1 C2 C6 CONECT C2 3 C1 C3 1HC2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 1HC4 CONECT C5 3 C4 C6 1HC5 CONECT C6 3 C1 C5 O1 CONECT C7 4 C3 C8 1HC7 2HC7 CONECT C8 3 C7 O2 O3 CONECT C9 4 C10 O1 1HC9 2HC9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT O1 2 C6 C9 CONECT O2 1 C8 CONECT O3 2 C8 HXT CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 1HC5 1 C5 CONECT 1HC4 1 C4 CONECT 1HC2 1 C2 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT HXT 1 O3 END HET 34C 28 HETNAM 34C (3-CHLORO-4-PROPOXY-PHENYL)-ACETIC ACID FORMUL 34C C11 H13 O3 CL1 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 H5 1 O5 CONECT HA 1 O2 END HET 34D 17 HETNAM 34D 3,5-DIHYDROXYBENZOATE FORMUL 34D C7 H6 O4 RESIDUE 34P 64 CONECT C1 3 C2 H1 S5 CONECT C2 3 C1 N3 C6 CONECT N3 2 C2 C4 CONECT C4 3 N3 C7 S5 CONECT S5 2 C1 C4 CONECT C6 3 C2 N28 N29 CONECT C7 4 C4 N8 1H7 2H7 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 C11 O10 CONECT O10 1 C9 CONECT C11 4 C9 C12 N15 H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 N15 1H14 2H14 CONECT N15 3 C11 C14 C16 CONECT C16 3 N15 C18 O17 CONECT O17 1 C16 CONECT C18 4 C16 N19 H18 C21 CONECT N19 3 C18 C20 HN19 CONECT C20 4 N19 C30 1H20 2H20 CONECT C21 4 C18 1H21 2H21 C22 CONECT C22 4 C21 H22 C27 C23 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C22 C26 1H27 2H27 CONECT N28 2 C6 HN28 CONECT N29 3 C6 1H29 2H29 CONECT C30 3 C20 O32 O31 CONECT O31 1 C30 CONECT O32 2 C30 HO32 CONECT HO32 1 O32 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT HN19 1 N19 CONECT H18 1 C18 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H11 1 C11 CONECT HN8 1 N8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H1 1 C1 CONECT HN28 1 N28 CONECT 1H29 1 N29 CONECT 2H29 1 N29 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H22 1 C22 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 END HET 34P 64 HETNAM 34P N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({4-[(E)- HETNAM 2 34P AMINO(IMINO)METHYL]-1,3-THIAZOL-2-YL}METHYL)-L- HETNAM 3 34P PROLINAMIDE FORMUL 34P C21 H32 N6 O4 S1 RESIDUE 354 57 CONECT N2 3 C2 1HN2 2HN2 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 1HB 2HB CONECT CG 4 CB CD 1HG 2HG 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 1HN2 1 N2 CONECT 2HN2 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 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 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) HETNAM 2 354 (DIHYDROXY)-LAMBDA~4~-SULFANYL]AMINO}PHENYL)(HYDROXY) HETNAM 3 354 METHYL]-L-GLUTAMIC ACID FORMUL 354 C20 H23 N5 O8 S1 RESIDUE 357 52 CONECT C2 3 N1 O8 C3 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 1H10 2H10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT C1* 3 C7* C6* C2* CONECT C7* 4 C4 C1* 1H7* 2H7* CONECT C6 3 C5 C7 N1 CONECT C7 4 C6 1H7 2H7 3H7 CONECT N1 3 C2 C6 HN1 CONECT N1" 3 C3 C6" C2" CONECT C6" 4 N1" 1H6" 2H6" 3H6" CONECT C2" 4 N1" C3" 1H2" 2H2" CONECT C3" 4 C2" O4" 1H3" 2H3" CONECT O4" 2 C3" C5" CONECT C5" 4 O4" 1H5" 2H5" 3H5" CONECT C6* 3 C1* C5* H6* CONECT C5* 3 C6* C4* H5* CONECT C4* 3 C5* C3* H4* CONECT C3* 3 C4* C8* C2* CONECT C8* 4 C3* 1H8* 2H8* 3H8* CONECT C2* 3 C1* C3* H2* CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT HN1 1 N1 CONECT 1H7* 1 C7* CONECT 2H7* 1 C7* CONECT H6* 1 C6* CONECT H5* 1 C5* CONECT H4* 1 C4* CONECT 1H8* 1 C8* CONECT 2H8* 1 C8* CONECT 3H8* 1 C8* CONECT H2* 1 C2* CONECT 1H6" 1 C6" CONECT 2H6" 1 C6" CONECT 3H6" 1 C6" CONECT 1H2" 1 C2" CONECT 2H2" 1 C2" CONECT 1H3" 1 C3" CONECT 2H3" 1 C3" CONECT 1H5" 1 C5" CONECT 2H5" 1 C5" CONECT 3H5" 1 C5" END HET 357 52 HETNAM 357 5-ETHYL-3-[(2-METHOXYETHYL)METHYLAMINO]-6-METHYL-4-(3- HETNAM 2 357 METHYLBENZYL)PYRIDIN-2(1H)-ONE FORMUL 357 C20 H28 N2 O2 RESIDUE 358 55 CONECT CL1 1 C1 CONECT C1 3CL1 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 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 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 1H23 2H23 CONECT C24 4 C23 N2 1H24 2H24 CONECT N2 3 C24 C25 HN2 CONECT C25 4 N2 C26 1H25 2H25 CONECT C26 4 C22 C25 1H26 2H26 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 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 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT HN2 1 N2 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 END HET 358 55 HETNAM 358 1-(2,6-DICHLOROPHENYL)-5-(2,4-DIFLUOROPHENYL)-7- HETNAM 2 358 PIPERIDIN-4-YL-3,4-DIHYDROQUINOLIN-2(1H)-ONE FORMUL 358 C26 H22 N2 O1 CL2 F2 RESIDUE 35G 35 CONECT P 4 O1P O2P O3* O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOP 1 O2P CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT *HO2 1 O2* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H8 1 C8 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 END HET 35G 35 HETNAM 35G GUANOSINE-3',5'-MONOPHOSPHATE FORMUL 35G C10 H12 N5 O7 P1 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 C17 C14 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 1H19 2H19 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 O42 O43 O38 CONECT O38 2 S36 C44 CONECT O42 1 S36 CONECT O43 1 S36 CONECT C44 4 O38 C45 1H44 2H44 CONECT C45 4 C44 C46 1H45 2H45 CONECT C46 4 C45 O47 1H46 2H46 CONECT O47 2 C46 H47 CONECT H18 1 N18 CONECT 1H19 1 N19 CONECT 2H19 1 N19 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H05 1 C05 CONECT H04 1 C04 CONECT H03 1 C03 CONECT H20 1 N20 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT H47 1 O47 CONECT H10 1 C10 END HET 367 51 HETNAM 367 3-HYDROXYPROPYL 3-[({7-[AMINO(IMINO)METHYL]-1- HETNAM 2 367 NAPHTHYL}AMINO)CARBONYL]BENZENESULFONATE FORMUL 367 C21 H21 N3 O5 S1 RESIDUE 368 49 CONECT C01 3 C06 C02 B07 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C12 C05 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 1H09 2H09 CONECT C10 4 C09 O11 C27 H10 CONECT O11 2 B07 C10 CONECT C12 4 C04 C13 O18 H12 CONECT C13 4 C12 NP4 1H13 2H13 CONECT NP4 3 C13 C15 HP4 CONECT C15 3 NP4 NP6 NP7 CONECT NP6 3 C15 1HP6 2HP6 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 1H27 2H27 CONECT O28 2 C27 H28 CONECT 1HP6 1 NP6 CONECT 2HP6 1 NP6 CONECT HP7 1 NP7 CONECT HP4 1 NP4 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H12 1 C12 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H02 1 C02 CONECT H03 1 C03 CONECT 1H09 1 C09 CONECT 2H09 1 C09 CONECT H10 1 C10 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H28 1 O28 END HET 368 49 HETNAM 368 (1R)-2-{[AMINO(IMINO)METHYL]AMINO}-1-{4-[(4R)-4- HETNAM 2 368 (HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL]PHENYL}ETHYL HETNAM 3 368 NICOTINATE FORMUL 368 C18 H21 N4 O5 B1 RESIDUE 37A 49 CONECT O6 1 C9 CONECT C9 3 O6 C6 N3 CONECT C6 4 C9 C5 O2 H6 CONECT O2 2 C6 C1 CONECT C5 4 C6 C7 O3 H5 CONECT C7 4 C5 N1 1H7 2H7 CONECT N1 3 C7 C3 C21 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 1H3 2H3 CONECT O3 2 C5 C1 CONECT C1 4 O2 C3 O3 H1 CONECT N3 3 C9 C12 HN3 CONECT C12 4 N3 C13 1H12 2H12 CONECT C13 3 C12 C14 C15 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT HN2 1 N2 CONECT HO4 1 O4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H1 1 C1 CONECT HN3 1 N3 CONECT 1H12 1 C12 CONECT 2H12 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- HETSYN 2 37A DICARBOXYLIC ACID 7-[(BIPHENYL-4-YLMETHYL)-AMIDE]-3- HETSYN 3 37A HYDROXYAMIDE HETNAM 37A (1S,5S,7R)-N~7~-(BIPHENYL-4-YLMETHYL)-N~3~-HYDROXY-6, HETNAM 2 37A 8-DIOXA-3-AZABICYCLO[3.2.1]OCTANE-3,7-DICARBOXAMIDE FORMUL 37A C20 H21 N3 O5 RESIDUE 380 56 CONECT C1 3 N1 N2 C2 CONECT N1 3 C1 1H1N 2H1N CONECT N2 1 C1 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 1H25 2H25 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 1H24 2H24 3H24 CONECT C20 3 C19 O3 C18 CONECT O3 2 C20 C32 CONECT C32 4 O3 1H32 2H32 3H32 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 1H1N 1 N1 CONECT 2H1N 1 N1 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H4 1 C4 CONECT HA 1 N3 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H24 1 N24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H27 1 C27 CONECT H31 1 C31 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H17 1 C17 CONECT H16 1 C16 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT H18 1 C18 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 END HET 380 56 HETNAM 380 (2R)-2-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO)-N-BENZYL- HETNAM 2 380 2-(3,4-DIMETHOXYPHENYL)ACETAMIDE FORMUL 380 C24 H25 N4 O3 RESIDUE 382 55 CONECT C1 4 C6 C2 1H1 2H1 CONECT C2 4 C1 N3 1H2 2H2 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C15 C5 H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C1 C5 1H6 2H6 CONECT C15 4 C4 F17 F18 C19 CONECT F17 1 C15 CONECT F18 1 C15 CONECT C19 4 C15 N20 1H19 2H19 CONECT N20 3 C19 C23 H20 CONECT C23 3 N20 N28 C24 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 1H34 2H34 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 C52 N49 CONECT N49 2 N48 C50 CONECT C50 3 N49 N51 H50 CONECT N51 2 C50 C52 CONECT C52 3 N48 N51 H52 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H20 1 N20 CONECT H27 1 C27 CONECT H26 1 C26 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H50 1 C50 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HN3 1 N3 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- HETSYN 3 382 4-AMINE HETNAM 382 (R)-2-(2-(1H-1,2,4-TRIAZOL-1-YL)BENZYL)-N-(2,2- HETNAM 2 382 DIFLUORO-2-(PIPERIDIN-2-YL)ETHYL)OXAZOLO[4,5-C]PYRIDIN HETNAM 3 382 -4-AMINE FORMUL 382 C22 H23 N7 O1 F2 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 1H14 2H14 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 1H16 2H16 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 1H30 2H30 CONECT O31 2 C4 C30 CONECT O32 2 C3 H32 CONECT O64 2 C1 H64 CONECT O13 2 C12 H13 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT H28 1 O28 CONECT H29 1 O29 CONECT H32 1 O32 CONECT H64 1 O64 CONECT H20 1 C20 CONECT H23 1 O23 CONECT H19 1 N19 CONECT H15 1 C15 CONECT 1H16 1 N16 CONECT 2H16 1 N16 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 O13 END HET 383 52 HETSYN 383 SB-219383 HETNAM 383 [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]- (2,4,5, HETNAM 2 383 8-TETRAHYDROXY-7-OXA-2-AZA-BICYCLO[3.2.1]OCT-3-YL)- HETNAM 3 383 ACETIC 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 1H4 2H4 CONECT O5 2 C2 C7 CONECT O6 2 C2 C9 CONECT C7 4 C3 O5 1H7 2H7 CONECT O8 2 C3 C10 CONECT C9 4 C4 O6 1H9 2H9 CONECT C10 3 O8 O12 N11 CONECT N11 3 C10 C13 HN11 CONECT O12 1 C10 CONECT C13 4 N11 C15 C14 H13 CONECT C14 4 C13 C16 1H14 2H14 CONECT C15 4 C13 O18 C17 H15 CONECT C16 3 C14 C20 C19 CONECT C17 4 C15 N21 1H17 2H17 CONECT O18 2 C15 HO18 CONECT C19 3 C16 C22 H19 CONECT C20 3 C16 C23 H20 CONECT N21 3 C17 C25 S24 CONECT C22 3 C19 C26 H22 CONECT C23 3 C20 C26 H23 CONECT S24 4 N21 O29 O28 C27 CONECT C25 4 N21 C30 1H25 2H25 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 1H34 2H34 3H34 CONECT C35 4 C30 1H35 2H35 3H35 CONECT C36 4 O31 C39 1H36 2H36 CONECT C37 3 C32 O41 C40 CONECT C38 3 C33 C40 H38 CONECT C39 3 C36 C43 N42 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 1H45 2H45 CONECT C46 3 N42 S47 C48 CONECT S47 2 C43 C46 CONECT C48 4 C46 1H48 2H48 3H48 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT HN11 1 N11 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H15 1 C15 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT H38 1 C38 CONECT H43 1 C43 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 3H48 1 C48 END HET 385 89 HETNAM 385 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)- HETNAM 2 385 3-[(1,3-BENZODIOXOL-5-YLSULFONYL)(ISOBUTYL)AMINO]-2- HETNAM 3 385 HYDROXY-1-{4-[(2-METHYL-1,3-THIAZOL-4-YL)METHOXY] HETNAM 4 385 BENZYL}PROPYL]CARBAMATE FORMUL 385 C33 H41 N3 O10 S2 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 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 C18 C19 CONECT C17 3 C8 C12 C16 CONECT C18 4 C16 1H18 2H18 3H18 CONECT C19 4 C16 1H19 2H19 3H19 CONECT C20 4 C13 1H20 2H20 3H20 CONECT C21 4 C13 1H21 2H21 3H21 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 2HO2 CONECT O23 1 C23 CONECT O71 1 C7 CONECT O72 2 C7 7HO2 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 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT H22 1 C22 CONECT HN6 1 N6 CONECT 2HO2 1 O22 CONECT 7HO2 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, HETNAM 2 394 8,-TETRAHYDRO-NAPHTALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID FORMUL 394 C23 H26 N1 O4 F1 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 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 C18 C19 CONECT C17 3 C8 C12 C16 CONECT C18 4 C16 1H18 2H18 3H18 CONECT C19 4 C16 1H19 2H19 3H19 CONECT C20 4 C13 1H20 2H20 3H20 CONECT C21 4 C13 1H21 2H21 3H21 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 2HO2 CONECT O23 1 C23 CONECT O71 1 C7 CONECT O72 2 C7 7HO2 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 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT H22 1 C22 CONECT HN6 1 N6 CONECT 2HO2 1 O22 CONECT 7HO2 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, HETNAM 2 395 8,-TETRAHYDRO-NAPHTALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID FORMUL 395 C23 H26 N1 O4 F1 RESIDUE 397 27 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O10 CONECT C4 3 C3 C12 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O23 CONECT O10 2 C3 C11 CONECT C11 3 O10 C13 C12 CONECT C12 3 C4 C11 H12 CONECT C13 3 C11 C18 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 O24 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT O23 2 C6 H23 CONECT O24 2 C16 H24 CONECT H24 1 O24 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H5 1 C5 CONECT H23 1 O23 CONECT H1 1 C1 CONECT H2 1 C2 END HET 397 27 HETNAM 397 2-(4-HYDROXY-PHENYL)BENZOFURAN-5-OL FORMUL 397 C14 H10 O3 RESIDUE 39A 22 CONECT N6 31HN6 2HN6 C6 CONECT C6 3 N6 N1 C5 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C4 3 C5 N3 N9 CONECT N9 3 C4 C8 C9M CONECT C8 3 N7 N9 H8 CONECT C9M 4 N9 1H9M 2H9M 3H9M CONECT N3 3 C4 C2 C3M CONECT C3M 4 N3 1H3M 2H3M 3H3M CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H2 1 C2 CONECT H8 1 C8 CONECT 1H9M 1 C9M CONECT 2H9M 1 C9M CONECT 3H9M 1 C9M CONECT 1H3M 1 C3M CONECT 2H3M 1 C3M CONECT 3H3M 1 C3M 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 3A3 38 CONECT O24 2 H24 C11 CONECT C11 3 O24 O14 C19 CONECT O14 1 C11 CONECT C19 4 C11 O17 1H19 2H19 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 1H20 2H20 CONECT C12 3 C20 O25 O13 CONECT O25 2 C12 H25 CONECT O13 1 C12 CONECT H24 1 O24 CONECT 1H19 1 C19 CONECT 2H19 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 1H20 1 C20 CONECT 2H20 1 C20 CONECT H25 1 O25 END HET 3A3 38 HETNAM 3A3 2,2'-{[9-(HYDROXYIMINO)-9H-FLUORENE-2,7-DIYL]BIS(OXY)} HETNAM 2 3A3 DIACETIC ACID FORMUL 3A3 C17 H13 N1 O7 RESIDUE 3AA 75 CONECT AP 4AO1 AO2 AO5* O3 CONECT AO1 2AP HA1 CONECT AO2 1AP CONECT AO5* 2AP AC5* CONECT AC5* 4AO5* AC4* 1H5* 2H5* CONECT AC4* 4AC5* AO4* AC3* 4H* CONECT AO4* 2AC4* AC1* CONECT AC1* 4AO4* AN9 AC2* 1H* CONECT AN9 3AC1* AC4 AC8 CONECT AC4 3AN9 AN3 AC5 CONECT AN3 2AC4 AC2 CONECT AC2 3AN3 AN1 H2 CONECT AN1 2AC2 AC6 CONECT AC6 3AN1 AN6 AC5 CONECT AN6 3AC6 1HN6 2HN6 CONECT AC5 3AC4 AC6 AN7 CONECT AN7 2AC5 AC8 CONECT AC8 3AN9 AN7 H8 CONECT AC2* 4AC1* AO2* AC3* 2H* CONECT AO2* 2AC2* AP2* CONECT AP2* 4AO2* AOP1 AOP2 AOP3 CONECT AOP1 1AP2* CONECT AOP2 2AP2* H0P2 CONECT AOP3 2AP2* H0P3 CONECT AC3* 4AC4* AC2* AO3* 3H* CONECT AO3* 2AC3* HA3* CONECT O3 2AP NP CONECT NP 4 O3 NO1 NO2 NO5* CONECT NO1 1NP CONECT NO2 2NP HN1 CONECT NO5* 2NP NC5* CONECT NC5* 4NO5* NC4* H15* H25* CONECT NC4* 4NC5* NO4* NC3* HC4* CONECT NO4* 2NC4* NC1* CONECT NC3* 4NC4* NO3* NC2* H3* CONECT NO3* 2NC3* HO3* CONECT NC2* 4NC3* NO2* NC1* H2* CONECT NO2* 2NC2* HO2* CONECT NC1* 4NO4* NC2* NN1 H1* CONECT NN1 3NC1* NC2 NC6 CONECT NC2 3NN1 NC3 HC2 CONECT NC4 3NC5 NC3 HC4 CONECT NC5 3NC4 NC6 HC5 CONECT NC6 3NN1 NC5 HC6 CONECT NC3 3NC2 NC4 NN7 CONECT NN7 3NC3 1HN7 2HN7 CONECT 1HN6 1AN6 CONECT 2HN6 1AN6 CONECT H2 1AC2 CONECT H8 1AC8 CONECT 1H* 1AC1* CONECT 2H* 1AC2* CONECT 3H* 1AC3* CONECT 4H* 1AC4* CONECT HA3* 1AO3* CONECT H0P3 1AOP3 CONECT H0P2 1AOP2 CONECT 1H5* 1AC5* CONECT 2H5* 1AC5* CONECT HA1 1AO1 CONECT HN1 1NO2 CONECT H15* 1NC5* CONECT H25* 1NC5* CONECT HC4* 1NC4* CONECT H3* 1NC3* CONECT H2* 1NC2* CONECT H1* 1NC1* CONECT HO2* 1NO2* CONECT HO3* 1NO3* CONECT HC2 1NC2 CONECT HC4 1NC4 CONECT HC5 1NC5 CONECT HC6 1NC6 CONECT 1HN7 1NN7 CONECT 2HN7 1NN7 END HET 3AA 75 HETSYN 3AA ADENOSINE 5'-(TRIHYDROGEN DIPHOSPHATE) 2'-(DIHYDROGEN HETSYN 2 3AA PHOSPHATE)ESTER WITH 3-(AMINO)-1-BETA-D- HETSYN 3 3AA RIBOFURANOSYLPYRIDINIUM INNER SALT HETNAM 3AA 3-AMINOPYRIDINE-ADENINE DINUCLEOTIDE PHOSPHATE FORMUL 3AA C20 H29 N7 O16 P3 RESIDUE 3AC 37 CONECT O11 2 C11 C21 CONECT C11 3 O11 C12 C16 CONECT C12 3 C11 C13 I12 CONECT I12 1 C12 CONECT C13 3 C12 N14 O13 CONECT O13 1 C13 CONECT N14 3 C13 C15 H14 CONECT C15 3 N14 C16 C51 CONECT C51 4 C15 1H51 2H51 3H51 CONECT C16 3 C11 C15 C61 CONECT C61 4 C16 C62 1H61 2H61 CONECT C62 4 C61 1H62 2H62 3H62 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 C27 C26 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 1H62 1 C62 CONECT 2H62 1 C62 CONECT 3H62 1 C62 CONECT 1H61 1 C61 CONECT 2H61 1 C61 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 3H51 1 C51 CONECT H14 1 N14 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H26 1 C26 END HET 3AC 37 HETNAM 3AC (2E)-3-{3-[(5-ETHYL-3-IODO-6-METHYL-2-OXO-1,2- HETNAM 2 3AC DIHYDROPYRIDIN-4-YL)OXY]PHENYL}ACRYLONITRILE FORMUL 3AC C17 H15 N2 O2 I1 RESIDUE 3AD 31 CONECT O5* 2 C5* *HO5 CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* 1H3* 2H3* 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 1HN6 2HN6 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT 1H3* 1 C3* CONECT 2H3* 1 C3* CONECT H2* 1 C2* CONECT *HO2 1 O2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 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 N6 1H4 C5 CONECT C5 4 C4 3H4 2H4 H44 CONECT N6 3 C4 C7 H45 CONECT C7 4 N6 N8 C9 H7 CONECT N8 3 C7 H47 H46 CONECT C9 3 C7 C10 C12 CONECT C12 3 C9 C13 H50 CONECT C13 3 C12 C14 1H5 CONECT C10 3 C9 H48 C11 CONECT C11 3 C10 H49 C14 CONECT C14 3 C13 C11 C15 CONECT C15 3 C14 C16 O18 CONECT O18 2 C15 C19 CONECT C16 3 C15 2H5 C17 CONECT C17 3 C16 3H5 C19 CONECT C19 3 O18 C17 C20 CONECT C20 3 C19 C23 C21 CONECT C23 3 C20 H56 C24 CONECT C24 3 C23 H57 C25 CONECT C21 3 C20 C22 H54 CONECT C22 3 C21 C25 H55 CONECT C25 3 C24 C22 C26 CONECT C26 4 C25 N28 N27 H26 CONECT N27 3 C26 H59 H58 CONECT N28 3 C26 H60 C29 CONECT C29 4 N28 1H6 C30 C31 CONECT C30 4 C29 3H6 2H6 H64 CONECT C31 4 C29 H66 H65 C32 CONECT C32 4 C31 H68 H67 C33 CONECT C33 4 C32 1H7 H69 H70 CONECT H47 1 N8 CONECT H46 1 N8 CONECT H45 1 N6 CONECT 1H4 1 C4 CONECT 3H4 1 C5 CONECT 2H4 1 C5 CONECT H44 1 C5 CONECT H40 1 C3 CONECT H39 1 C3 CONECT H37 1 C2 CONECT H38 1 C2 CONECT H34 1 C1 CONECT H35 1 C1 CONECT H36 1 C1 CONECT H48 1 C10 CONECT H49 1 C11 CONECT 1H5 1 C13 CONECT H50 1 C12 CONECT 2H5 1 C16 CONECT 3H5 1 C17 CONECT H56 1 C23 CONECT H57 1 C24 CONECT H55 1 C22 CONECT H54 1 C21 CONECT H60 1 N28 CONECT 1H6 1 C29 CONECT 3H6 1 C30 CONECT 2H6 1 C30 CONECT H64 1 C30 CONECT H66 1 C31 CONECT H65 1 C31 CONECT H68 1 C32 CONECT H67 1 C32 CONECT 1H7 1 C33 CONECT H69 1 C33 CONECT H70 1 C33 CONECT H59 1 N27 CONECT H58 1 N27 CONECT H7 1 C7 CONECT H26 1 C26 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 1HC1 2HC1 3HC1 CONECT C2 3 C1 C3 C4 CONECT C3 4 C2 1HC3 2HC3 3HC3 CONECT C4 3 C2 C5 HC4 CONECT O1 1 P1 CONECT C5 4 C4 C6 1HC5 2HC5 CONECT C6 4 C5 N1 1HC6 2HC6 CONECT N1 3 C6 C7 C9 CONECT C7 4 N1 C8 1HC7 2HC7 CONECT C8 4 C7 O2 1HC8 2HC8 CONECT C9 4 N1 1HC9 2HC9 3HC9 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 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 3HC1 1 C1 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 3HC3 1 C3 CONECT HC4 1 C4 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 3HC9 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- HETNAM 2 3AG DIPHOSPHATE FORMUL 3AG C9 H18 N1 O7 P2 3- RESIDUE 3AH 28 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB 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 1HN3 2HN3 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HN1 1 N1 CONECT 1HN3 1 N3A CONECT 2HN3 1 N3A END HET 3AH 28 HETNAM 3AH [HISTIDIN-1-YL-4H-[1,2,4]TRIAZOL-5-YL]-AMINE FORMUL 3AH C8 H11 N7 O2 RESIDUE 3AN 43 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PB 3HOB CONECT PA 4 O1A O2A O3A O5* CONECT O1A 2 PA 1HOA CONECT O2A 1 PA CONECT O3A 2 PB PA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* 4HC* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* N3* C2* 3HC* CONECT N3* 3 C3* 1H3* 2H3* CONECT C2* 4 C3* O2* C1* 2HC* CONECT O2* 2 C2* 2HO* CONECT C1* 4 O4* C2* N9 1HC* CONECT N9 3 C1* C8 C4 CONECT C8 3 N9 N7 8HC CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 2HC CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 4HC* 1 C4* CONECT 3HC* 1 C3* CONECT 1HC* 1 C1* CONECT 1H3* 1 N3* CONECT 2H3* 1 N3* CONECT 2HC* 1 C2* CONECT 2HO* 1 O2* CONECT 8HC 1 C8 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT 2HC 1 C2 CONECT 1HOA 1 O1A CONECT 2HOB 1 O2B CONECT 3HOB 1 O3B 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 1HN3 2HN3 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 END HET 3AP 14 HETNAM 3AP 3-AMINOPYRIDINE FORMUL 3AP C5 H7 N2 1+ RESIDUE 3AR 36 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 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG NE 1HD 2HD CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ 1HH1 C1 CONECT NH2 3 CZ 1HH2 2HH2 CONECT C1 4 NH1 1H1 2H1 C2 CONECT C2 4 C1 1H2 2H2 C3 CONECT C3 4 C2 1H3 2H3 3H3 CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT HE 1 NE CONECT 1HH1 1 NH1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 1HH2 1 NH2 CONECT 2HH2 1 NH2 CONECT HXT 1 OXT END HET 3AR 36 HETNAM 3AR N-OMEGA-PROPYL-L-ARGININE FORMUL 3AR C9 H21 N4 O2 1+ RESIDUE 3AT 46 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG 2HOG CONECT O3G 2 PG 3HOG CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PB PA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* 1H3* 2H3* CONECT C2* 4 C3* O2* C1* 1H2* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 1H3* 1 C3* CONECT 2H3* 1 C3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT HO2* 1 O2* CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 2HOG 1 O2G CONECT 3HOG 1 O3G 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 1HAA 2HAA 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 1HAH 2HAH CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 NAI CONECT NAI 3 C4 1HAI 2HAI CONECT 1HAA 1 NAA CONECT 2HAA 1 NAA CONECT H5 1 C5 CONECT 1HAH 1 NAH CONECT 2HAH 1 NAH CONECT 1HAI 1 NAI CONECT 2HAI 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 1H6C 2H6C 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 1HAC 2HAC CONECT N 3 CA 1HN 2HN 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 H8A 1 C8A CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT HB 1 CB CONECT H9 1 C9 CONECT 1HAC 1 CA CONECT 2HAC 1 CA CONECT H16 1 O16 CONECT 1HN 1 N CONECT 2HN 1 N 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 1H1 2H1 CONECT C2 3BR1 C1 C3 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 O5 1H4 2H4 CONECT O5 2 C4 HO5 CONECT HO5 1 O5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H1 1 C1 CONECT 2H1 1 C1 END HET 3BB 13 HETSYN 3BB 3-BROMO-3-BUTEN-1-OL HETNAM 3BB 3-BROMOBUT-3-EN-1-OL FORMUL 3BB C4 H7 O1 BR1 RESIDUE 3BC 52 CONECT C1 3 N8 O2 O3 CONECT O2 1 C1 CONECT O3 2 C1 C4 CONECT C4 4 O3 C5 C6 C7 CONECT C5 1 C4 CONECT C6 1 C4 CONECT C7 1 C4 CONECT N8 2 C1 C9 CONECT C9 3 N8 C14 C10 CONECT C10 4 C9 C11 C12 C13 CONECT C11 1 C10 CONECT C12 1 C10 CONECT C13 1 C10 CONECT C14 3 C9 N16 O15 CONECT O15 1 C14 CONECT N16 3 C14 C17 C18 CONECT C17 2 N16 C20 CONECT C18 3 N16 C24 C19 CONECT C19 3 C18 C20 C21 CONECT C20 3 C17 C19 C21 CONECT C21 4 C19 C20 C22 C23 CONECT C22 1 C21 CONECT C23 1 C21 CONECT C24 3 C18 N26 O25 CONECT O25 1 C24 CONECT N26 2 C24 C27 CONECT C27 3 N26 C33 C28 CONECT C28 2 C27 C29 CONECT C29 3 C28 C30 C31 CONECT C30 2 C29 C31 CONECT C31 2 C29 C30 CONECT O32 1 C33 CONECT C33 3 C27 O32 C39 CONECT O34 1 C39 CONECT N35 2 C36 C39 CONECT C36 2 N35 C37 CONECT C37 3 C36 N40 O38 CONECT O38 1 C37 CONECT C39 3 C33 O34 N35 CONECT N40 2 C37 C41 CONECT C41 3 N40 C48 C42 CONECT C42 3 C41 C44 C43 CONECT C43 2 C42 C45 CONECT C44 2 C42 C46 CONECT C45 2 C43 C47 CONECT C46 2 C44 C47 CONECT C47 2 C45 C46 CONECT C48 3 C41 N50 O49 CONECT O49 1 C48 CONECT N50 3 C48 C51 C52 CONECT C51 1 N50 CONECT C52 1 N50 END HET 3BC 52 HETSYN 3BC N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)GLYCYL-L- HETSYN 2 3BC ARGININE-N-PHENYLAMIDE HETNAM 3BC TERT-BUTYL [(1S)-1-({(1R,2S,5S)-2-[(3S,10S)-3- HETNAM 2 3BC (CYCLOPROPYLMETHYL)-12-METHYL-4,5,8,11-TETRAOXO-10- HETNAM 3 3BC PHENYL-2,6,9,12-TETRAAZATRIDECAN-1-OYL]-6,6-DIMETHYL- HETNAM 4 3BC 3-AZABICYCLO[3.1.0]HEX-3-YL}CARBONYL)-2,2- HETNAM 5 3BC DIMETHYLPROPYL]CARBAMATE FORMUL 3BC C38 N6 O8 RESIDUE 3BN 71 CONECT C1 4 C2 1H1 2H1 C3 CONECT C2 4 C1 N1 H2 C3 CONECT C3 4 C1 C2 1H3 2H3 CONECT N1 3 C2 C4 HN1 CONECT C4 4 N1 C5 1H4 2H4 CONECT C5 4 C4 O3 H5 C6 CONECT C6 4 C5 H6 N2 C8 CONECT N2 3 C6 HN2 C7 CONECT C7 3 N2 O2 C9 CONECT O2 1 C7 CONECT O3 2 C5 HO3 CONECT C8 4 C6 1H8 2H8 C29 CONECT C9 3 C7 C14 C10 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 1H16 2H16 3H16 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 O5 O6 C23 CONECT C23 4 S1 1H23 2H23 3H23 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 HO3 1 O3 CONECT H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 END HET 3BN 71 HETNAM 3BN 3-BENZOYL-N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2- HETNAM 2 3BN HYDROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]BENZAMIDE FORMUL 3BN C29 H33 N3 O5 S1 RESIDUE 3BP 78 CONECT C15 3 C5 O1 N17 CONECT O1 1 C15 CONECT N17 3 C15 C18 H17 CONECT C18 4 N17 C19 C28 H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C2 1H20 2H20 CONECT C28 3 C18 O30 N31 CONECT O30 1 C28 CONECT N31 3 C28 C32 H31 CONECT C32 4 N31 C25 1H32 2H32 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 N3 O2 CONECT O2 1 C2 CONECT N3 3 C2 1HN3 2HN3 CONECT C1 4 C5 C7 1H1 2H1 CONECT N4 3 S1 C5 HN4 CONECT C5 4 C15 C1 N4 H5 CONECT S1 4 N4 C9 O4 O3 CONECT O4 1 S1 CONECT O3 1 S1 CONECT C9 4 S1 C8 1H9 2H9 CONECT C8 4 C9 1H8 2H8 3H8 CONECT N2 3 C26 1HN2 2HN2 CONECT C11 3 C6 C7 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 C29 C10 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 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H27 1 C27 CONECT H14 1 C14 CONECT H29 1 C29 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H17 1 N17 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT H31 1 N31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H1 1 C17 CONECT H16 1 C16 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 END HET 3BP 78 HETNAM 3BP 2-(3-BIPHENYL-4-YL-2-ETHANESULFONYLAMINO- HETNAM 2 3BP PROPIONYLAMINO)-PENTANEDIOIC ACID 5-AMIDE 1-(4- HETNAM 3 3BP CARBAMIMIDOYL-BENZYLAMIDE) FORMUL 3BP C30 H36 N6 O5 S1 RESIDUE 3BR 11 CONECT BR1 1 C1 CONECT C1 4BR1 C2 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 1H3 2H3 3H3 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 END HET 3BR 11 HETNAM 3BR 1-BROMOPROPANE FORMUL 3BR C3 H7 BR1 RESIDUE 3BT 36 CONECT CA 4 CB S 1HCA 2HCA CONECT CB 4 CA C1 1HCB 2HCB CONECT N1 3 C 1HN1 2HN1 CONECT N2 2 C 1HN2 CONECT C 3 N1 N2 S CONECT S 2 CA C CONECT C3 3 C2 C4 CD CONECT C2 3 C3 C1 1H2 CONECT C1 3 CB C2 C6 CONECT C6 3 C1 C5 1H6 CONECT C5 3 C6 C4 1H5 CONECT C4 3 C3 C5 1H4 CONECT CC 4 CD S' 1HCC 2HCC CONECT CD 4 C3 CC 1HCD 2HCD CONECT N1' 3 C' 1H1' 2H1' CONECT N2' 2 C' 'HN2 CONECT C' 3 N1' N2' S' CONECT S' 2 CC C' CONECT 'HN2 1 N2' CONECT 1H1' 1 N1' CONECT 2H1' 1 N1' CONECT 1HCC 1 CC CONECT 2HCC 1 CC CONECT 1HCD 1 CD CONECT 2HCD 1 CD CONECT 1H2 1 C2 CONECT 1H4 1 C4 CONECT 1H6 1 C6 CONECT 1H5 1 C5 CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT 1HCA 1 CA CONECT 2HCA 1 CA CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HN2 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 3C3 35 CONECT N16 3 C8 1H16 2H16 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 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 1H20 2H20 3H20 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 1H17 2H17 CONECT 1H16 1 N16 CONECT 2H16 1 N16 CONECT H10 1 N10 CONECT H12 1 N12 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT H13 1 N13 CONECT H11 1 N11 CONECT 1H17 1 N17 CONECT 2H17 1 N17 END HET 3C3 35 HETNAM 3C3 4,4'-(1-PROPYL-1H-1,2,4-TRIAZOLE-3,5-DIYL)BIS(2,5- HETNAM 2 3C3 DIHYDRO-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 1HG 2HG 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 1HG 1 CG CONECT 2HG 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 O3 CL1 RESIDUE 3CA 26 CONECT O1 1 C9 CONECT C9 3 O1 O91 C8 CONECT O91 2 C9 H91 CONECT C8 3 C9 C7 C10 CONECT C10 3 C8 C11 O10 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 C5 CL CONECT CL 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 CL1 CONECT CL1 1 C6 CONECT C1 3 C2 C6 H1 CONECT H91 1 O91 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 O10 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H5 1 C5 END HET 3CA 26 HETNAM 3CA 2',4'-DICHLORO-4-HYDROXY-1,1'-BIPHENYL-3-CARBOXYLIC HETNAM 2 3CA ACID FORMUL 3CA C13 H8 O3 CL2 RESIDUE 3CB 78 CONECT C15 3 C5 O1 N17 CONECT O1 1 C15 CONECT N17 3 C15 C18 H17 CONECT C18 4 N17 C19 C28 H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C2 1H20 2H20 CONECT C28 3 C18 O30 N31 CONECT O30 1 C28 CONECT N31 3 C28 C32 H31 CONECT C32 4 N31 C25 1H32 2H32 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 1HN5 2HN5 CONECT N3 2 C2 HN3 CONECT C1 4 C4 C3 C5 H1 CONECT C4 4 C1 C6 1H4 2H4 CONECT N4 3 C5 S1 HN4 CONECT C5 4 C15 C1 N4 H5 CONECT C3 4 C1 1H3 2H3 3H3 CONECT S1 4 N4 O4 O3 C9 CONECT O4 1 S1 CONECT O3 1 S1 CONECT C9 4 S1 C8 1H9 2H9 CONECT C6 4 C4 1H6 2H6 3H6 CONECT C8 3 C9 C13 C7 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 1HN2 2HN2 CONECT C14 3 C12 O2 O5 CONECT O2 2 C14 HO2 CONECT O5 1 C14 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H1 1 C1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT H5 1 C5 CONECT HN4 1 N4 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H7 1 C7 CONECT HO2 1 O2 CONECT H17 1 N17 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1HN5 1 N5 CONECT 2HN5 1 N5 CONECT HN3 1 N3 CONECT H31 1 N31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H2 1 C17 CONECT H16 1 C16 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 END HET 3CB 78 HETSYN 3CB 3-({1-[3-CARBAMIMIDOYL-1-(4-CARBAMIMIDOYL- HETSYN 2 3CB BENZYLCARBAMOYL)-PROPYLCARBAMOYL]-2-METHYL- HETSYN 3 3CB BUTYLSULFAMOYL}-METHYL)-BENZOIC ACID HETNAM 3CB N-[(3-CARBOXYBENZYL)SULFONYL]ISOLEUCYL-N~1~-{4- HETNAM 2 3CB [AMINO(IMINO)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 HC2 1 C2 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HO 1 OH END HET 3CH 13 HETNAM 3CH 3-CHLOROPHENOL FORMUL 3CH C6 H5 O1 CL1 RESIDUE 3CL 12 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 CL5 1H4 2H4 CONECT CL5 1 C4 CONECT HO1 1 O1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 END HET 3CL 12 HETNAM 3CL 3-CHLOROPROPANOL FORMUL 3CL C3 H7 O1 CL1 RESIDUE 3CM 70 CONECT C1 4 O5 H1 O1 C2 CONECT C2 4 C1 H2 O2 C3 CONECT C3 4 C2 H3 O3 C4 CONECT C4 4 C3 C5 H4 O4 CONECT C5 4 C4 C6 H5 O5 CONECT C6 4 C5 O6 1H6 2H6 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 H10 O10 O50 CONECT C20 4 C10 C30 H20 O20 CONECT C30 4 C20 C40 H30 O30 CONECT C40 4 O1 C30 H40 C50 CONECT C50 4 C40 O50 H50 C60 CONECT C60 4 C50 1H60 2H60 O60 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 1H11 2H11 C21 CONECT C21 4 C11 1H21 2H21 C31 CONECT C31 4 C21 1H31 2H31 C12 CONECT C12 4 C31 H12 C22 C62 CONECT C22 4 C12 H6 C32 H22 CONECT C32 4 C22 H7 C42 H32 CONECT C42 4 C32 1H42 2H42 C52 CONECT C52 4 C42 H8 C62 H52 CONECT C62 4 C12 C52 H9 H62 CONECT HO6 1 O6 CONECT 1H6 1 C6 CONECT 2H6 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 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT H12 1 C12 CONECT H6 1 C22 CONECT H7 1 C32 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT H8 1 C52 CONECT H9 1 C62 CONECT H50 1 C50 CONECT 1H60 1 C60 CONECT 2H60 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- HETNAM 2 3CM GLUCOPYRANOSIDE FORMUL 3CM C21 H38 O11 RESIDUE 3CN 12 CONECT CA 31HA 2HA CB CONECT CB 4 CA CC 1HB 2HB CONECT CC 4 CB ND 1HC 2HC CONECT ND 3 CC 1HND 2HND CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HC 1 CC CONECT 2HC 1 CC CONECT 1HND 1 ND CONECT 2HND 1 ND END HET 3CN 12 HETNAM 3CN 3-AMINOPROPYL FORMUL 3CN C3 H8 N1 RESIDUE 3CO 1 CONECT CO 0 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 1H6 2H6 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' 2HO' 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' 1H5' 2H5' 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 1HB 2HB CONECT CPA 4 CPB CP7 CP9 CP8 CONECT CP7 4 CPA OP3 CP6 HP7 CONECT CP9 4 CPA 1HP9 2HP9 3HP9 CONECT CP8 4 CPA 1HP8 2HP8 3HP8 CONECT OP3 2 CP7 3HOP CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HN2 CONECT CP5 4 NP2 CP4 1HP5 2HP5 CONECT CP4 4 CP5 CP3 1HP4 2HP4 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HN1 CONECT CP2 4 NP1 CP1 1HP2 2HP2 CONECT CP1 4 CP2 S 1HP1 2HP1 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 1HS1 2HS1 CONECT CS2 4 CS1 CS3 1HS2 2HS2 CONECT CS3 4 CS2 CS4 1HS3 2HS3 CONECT CS4 3 CS3 OS4 OS5 CONECT OS4 1 CS4 CONECT OS5 2 CS4 5HOS CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1H6 1 N6 CONECT 2H6 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT 2HO' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H12 1 O12 CONECT H22 1 O22 CONECT 1HB 1 CPB CONECT 2HB 1 CPB CONECT HP7 1 CP7 CONECT 1HP9 1 CP9 CONECT 2HP9 1 CP9 CONECT 3HP9 1 CP9 CONECT 1HP8 1 CP8 CONECT 2HP8 1 CP8 CONECT 3HP8 1 CP8 CONECT 3HOP 1 OP3 CONECT HN2 1 NP2 CONECT 1HP5 1 CP5 CONECT 2HP5 1 CP5 CONECT 1HP4 1 CP4 CONECT 2HP4 1 CP4 CONECT HN1 1 NP1 CONECT 1HP2 1 CP2 CONECT 2HP2 1 CP2 CONECT 1HP1 1 CP1 CONECT 2HP1 1 CP1 CONECT H32 1 O32 CONECT H33 1 O33 CONECT 1HS1 1 CS1 CONECT 2HS1 1 CS1 CONECT 1HS2 1 CS2 CONECT 2HS2 1 CS2 CONECT 1HS3 1 CS3 CONECT 2HS3 1 CS3 CONECT 5HOS 1 OS5 END HET 3CP 96 HETNAM 3CP 3-CARBOXYPROPYL-COENZYME A FORMUL 3CP C25 H42 N7 O18 P3 S1 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 1H7 2H7 CONECT S1 2 C7 C8 CONECT C8 4 S1 C9 1H8 2H8 CONECT C9 3 C8 C10 O1 CONECT C10 4 C9 N1 H10 C11 CONECT O1 1 C9 CONECT N1 3 C10 C13 HN1 CONECT C11 4 C10 1H11 2H11 C12 CONECT C12 3 C11 O2 O3 CONECT O2 1 C12 CONECT O3 2 C12 HO3 CONECT C13 3 N1 C14 O4 CONECT O4 1 C13 CONECT C21 3 N2 C20 C16 CONECT N2 3 C21 C25 C14 CONECT C14 4 C13 N2 C15 H14 CONECT C15 4 C14 C16 1H15 2H15 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 1H22 2H22 C23 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 N3 H24 C25 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 C28 H27 N4 CONECT O6 1 C26 CONECT N4 3 C27 HN4 C30 CONECT C30 3 N4 O9 C31 CONECT C31 4 C30 1H31 2H31 3H31 CONECT O9 1 C30 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 3 C28 O8 O7 CONECT O8 2 C29 HO8 CONECT O7 1 C29 CONECT HO8 1 O8 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H27 1 C27 CONECT HN4 1 N4 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT HN3 1 N3 CONECT H24 1 C24 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H14 1 C14 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT HO3 1 O3 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 END HET 3CY 79 HETNAM 3CY (3S)-3-[({(2S)-5-[(N-ACETYL-L-ALPHA-ASPARTYL)AMINO]-4- HETNAM 2 3CY OXO-1,2,4,5,6,7-HEXAHYDROAZEPINO[3,2,1-HI]INDOL-2-YL} HETNAM 3 3CY CARBONYL)AMINO]-5-(BENZYLSULFANYL)-4-OXOPENTANOIC ACID FORMUL 3CY C31 H34 N4 O9 S1 RESIDUE 3D1 31 CONECT O5* 2 H5* C5* CONECT C5* 4 O5* 1H5* 2H5* C4* CONECT C4* 4 C5* H4* O4* C3* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* H1* N9 C2* CONECT N9 3 C1* C8 C4 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 N6 3 C6 1HN6 2HN6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2* 4 C1* 1H2* 2H2* C3* CONECT C3* 4 C4* C2* H3* O3* CONECT O3* 2 C3* H1 CONECT H5* 1 O5* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT 1H2* 1 C2* CONECT 2H2* 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- HETNAM 2 3D1 FURAN-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 1H13 2H13 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 1H14 2H14 CONECT C11 3 C14 O12 N15 CONECT O12 1 C11 CONECT N15 3 C11 1H15 2H15 CONECT H9 1 C9 CONECT 1H13 1 N13 CONECT 2H13 1 N13 CONECT H4 1 N4 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 N15 CONECT 2H15 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 O5* O1P O3P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* H4* O4* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* C2* H1* N9 CONECT N9 3 C1* C8 C4 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 H2 N1 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 1HN6 2HN6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2* 4 C1* O2* 1H2* C3* CONECT O2* 2 C2* 2HO* CONECT C3* 4 C4* C2* 1H3* 2H3* CONECT O3P 2 P 3HOP CONECT 2HO* 1 O2* CONECT 1H2* 1 C2* CONECT 1H3* 1 C3* CONECT 2H3* 1 C3* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P END HET 3DA 36 HETNAM 3DA 3'-DEOXYADENOSINE-5'-MONOPHOSPHATE FORMUL 3DA C10 H14 N5 O6 P1 RESIDUE 3DE 35 CONECT C14 3 O15 O1 C10 CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 1H16 2H16 CONECT C17 4 C16 1H17 2H17 3H17 CONECT C10 3 C14 C11 C8 CONECT C11 3 C10 C12 N13 CONECT N13 3 C11 N1 H13 CONECT C12 4 C11 1H12 2H12 3H12 CONECT C8 3 C10 N1 C9 CONECT C9 4 C8 1H9 2H9 3H9 CONECT N1 3 N13 C8 C2 CONECT C2 3 N1 C7 C3 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 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT H13 1 N13 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 END HET 3DE 35 HETNAM 3DE 3,5-DIMETHYL-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID HETNAM 2 3DE ETHYL ESTER FORMUL 3DE C14 H17 N2 O2 RESIDUE 3DG 32 CONECT N9 3 C1' C8 C4 CONECT C1' 4 N9 O4' H1' C2' CONECT C2' 4 C1' H2' O2' C3' CONECT C3' 4 C2' C4' 1H3' 2H3' CONECT C4' 4 C3' C5' H4' O4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' 1H5' 2H5' CONECT O5' 2 C5' H5' CONECT O2' 2 C2' H1 CONECT C8 3 N9 H8 N7 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 N2 CONECT N2 3 C2 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H5' 1 O5' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN1 1 N1 CONECT H2' 1 C2' CONECT H1 1 O2' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' 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 1HAA 2HAA 3HAA CONECT CAG 4 CAA CAH 1HAG 2HAG CONECT CAH 4 CAG CAI 1HAH 2HAH CONECT CAI 4 CAH CAJ 1HAI 2HAI CONECT CAJ 4 CAI CAK 1HAJ 2HAJ CONECT CAK 4 CAJ CAL 1HAK 2HAK CONECT CAL 4 CAK CAN 1HAL 2HAL CONECT CAN 4 CAL NAQ 1HAN 2HAN CONECT NAQ 4 CAN CAB CAC CAO CONECT CAB 4 NAQ 1HAB 2HAB 3HAB CONECT CAC 4 NAQ 1HAC 2HAC 3HAC CONECT CAO 4 NAQ CAM 1HAO 2HAO CONECT CAM 4 CAO CAP 1HAM 2HAM CONECT CAP 4 CAM SAR 1HAP 2HAP CONECT SAR 4 CAP OAF OAE OAD CONECT OAF 1 SAR CONECT OAE 1 SAR CONECT OAD 1 SAR CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 3HAA 1 CAA CONECT 1HAG 1 CAG CONECT 2HAG 1 CAG CONECT 1HAH 1 CAH CONECT 2HAH 1 CAH CONECT 1HAI 1 CAI CONECT 2HAI 1 CAI CONECT 1HAJ 1 CAJ CONECT 2HAJ 1 CAJ CONECT 1HAK 1 CAK CONECT 2HAK 1 CAK CONECT 1HAL 1 CAL CONECT 2HAL 1 CAL CONECT 1HAN 1 CAN CONECT 2HAN 1 CAN CONECT 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT 3HAB 1 CAB CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 3HAC 1 CAC CONECT 1HAO 1 CAO CONECT 2HAO 1 CAO CONECT 1HAM 1 CAM CONECT 2HAM 1 CAM CONECT 1HAP 1 CAP CONECT 2HAP 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* O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* 1H4* CONECT O4* 2 C4* C1* CONECT C1* 4 C2* O4* 1H1* 2H1* CONECT C3* 4 C2* C4* O3* H3* CONECT O3* 2 C3* HO3* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 1H4* 1 C4* CONECT H3* 1 C3* CONECT HO3* 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT 1H1* 1 C1* CONECT 2H1* 1 C1* 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 1H13 2H13 3H13 CONECT C12 4 C13 C11 1H12 2H12 CONECT C11 4 C12 C10 1H11 2H11 CONECT C10 3 C11 C5 C9 CONECT C5 3 C10 C6 O4 CONECT O4 2 C5 N3 CONECT N3 2 O4 C2 CONECT C2 3 N3 C6 C1 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 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 O18 1H17 2H17 CONECT O18 2 C17 C19 CONECT C19 3 O18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C24 3 C19 H24 C23 CONECT C23 3 C24 H23 C22 CONECT C22 3 C23 N27 C21 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 1H28 2H28 CONECT C29 3 C28 O31 O30 CONECT O31 2 C29 H31 CONECT O30 1 C29 CONECT H31 1 O31 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H20 1 C20 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H8 1 C8 CONECT H7 1 C7 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT H24 1 C24 CONECT H23 1 C23 END HET 3EA 57 HETNAM 3EA 2-{5-[3-(7-PROPYL-3-TRIFLUOROMETHYLBENZO[D]ISOXAZOL-6- HETNAM 2 3EA YLOXY)PROPOXY]INDOL-1-YL}ETHANOIC ACID FORMUL 3EA C24 H23 N2 O5 F3 RESIDUE 3EP 22 CONECT P1 3 C1 C3 C5 CONECT C1 4 P1 C2 2H1 1H1 CONECT C2 4 C1 3H2 2H2 1H2 CONECT C3 4 P1 C4 2H3 1H3 CONECT C4 4 C3 3H4 2H4 1H4 CONECT C5 4 P1 C6 2H5 1H5 CONECT C6 4 C5 3H6 2H6 1H6 CONECT 2H1 1 C1 CONECT 1H1 1 C1 CONECT 3H2 1 C2 CONECT 2H2 1 C2 CONECT 1H2 1 C2 CONECT 2H3 1 C3 CONECT 1H3 1 C3 CONECT 3H4 1 C4 CONECT 2H4 1 C4 CONECT 1H4 1 C4 CONECT 2H5 1 C5 CONECT 1H5 1 C5 CONECT 3H6 1 C6 CONECT 2H6 1 C6 CONECT 1H6 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 C5 F1 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 HO2 1 O2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HO1 1 O1 END HET 3FA 14 HETSYN 3FA 3-FLUOROCATECHOL HETNAM 3FA 3-FLUOROBENZENE-1,2-DIOL FORMUL 3FA C6 H5 O2 F1 RESIDUE 3FC 73 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C31 H5 N6 CONECT N6 3 C5 HN6 C7 CONECT C7 3 N6 O8 O9 CONECT O8 1 C7 CONECT O9 2 C7 C10 CONECT C10 4 O9 H10 C11 C27 CONECT C11 4 C10 1H11 2H11 C12 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 C22 C18 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 1H28 2H28 3H28 CONECT C29 4 C27 1H29 2H29 3H29 CONECT C30 4 C27 1H30 2H30 3H30 CONECT C33 3 N35 O34 C31 CONECT O34 1 C33 CONECT N35 3 C33 H35 N36 CONECT N36 3 N35 C40 C37 CONECT C37 4 N36 C38 1H37 2H37 CONECT C38 4 C37 O39 1H38 2H38 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 H35 1 N35 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT H5 1 C5 CONECT HN6 1 N6 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H18 1 C18 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 END HET 3FC 73 HETNAM 3FC (1R)-2,2-DIMETHYL-1-({5-[4-(TRIFLUOROMETHYL)PHENYL]-1, HETNAM 2 3FC 3,4-OXADIAZOL-2-YL}METHYL)PROPYL (1S)-1-{OXO[(2-OXO-1, HETNAM 3 3FC 3-OXAZOLIDIN-3-YL)AMINO]ACETYL}PENTYLCARBAMATE FORMUL 3FC C26 H32 N5 O7 F3 RESIDUE 3FM 28 CONECT O5 2 C1 C5 CONECT C1 4 O5 H1 O1 C2 CONECT O1 2 C1 HO1 CONECT C2 4 C1 H2 O2 C3 CONECT O2 2 C2 HO2 CONECT C3 4 C2 H3 O3 C4 CONECT O3 2 C3 CA CONECT CA 3 O3 OCA NCA CONECT OCA 1 CA CONECT NCA 3 CA 1HNC 2HNC CONECT C4 4 C3 H4 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 4 O5 C4 H5 C6 CONECT C6 4 C5 1H6 2H6 O6 CONECT O6 2 C6 H6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT 1HNC 1 NCA CONECT 2HNC 1 NCA CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H6 1 O6 CONECT HO1 1 O1 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 1H16 2H16 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 1H18 2H18 CONECT C19 4 N4 1H19 2H19 3H19 CONECT C20 4 N4 1H20 2H20 3H20 CONECT N4 3 C18 C19 C20 CONECT O1 2 C17 H1 CONECT H2 1 C2 CONECT HA 1 N2 CONECT H 1 C CONECT H7 1 C7 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H3 1 N3 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT H14 1 C14 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H1 1 O1 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 END HET 3FP 56 HETSYN 3FP 1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5- HETSYN 2 3FP (TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO] HETSYN 3 3FP PHENOXY}PROPAN-2-OL HETNAM 3FP (2R)-1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5- HETNAM 2 3FP (TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO] HETNAM 3 3FP PHENOXY}PROPAN-2-OL FORMUL 3FP C22 H23 N5 O2 F4 RESIDUE 3FQ 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 1H16 2H16 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 1H18 2H18 CONECT C19 4 N4 1H19 2H19 3H19 CONECT C20 4 N4 1H20 2H20 3H20 CONECT N4 3 C18 C19 C20 CONECT O1 2 C17 H1 CONECT H2 1 C2 CONECT HA 1 N2 CONECT H 1 C CONECT H7 1 C7 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H3 1 N3 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT H14 1 C14 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H1 1 O1 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 END HET 3FQ 56 HETSYN 3FQ 1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5- HETSYN 2 3FQ (TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO] HETSYN 3 3FQ PHENOXY}PROPAN-2-OL HETNAM 3FQ (2S)-1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5- HETNAM 2 3FQ (TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO] HETNAM 3 3FQ PHENOXY}PROPAN-2-OL FORMUL 3FQ C22 H23 N5 O2 F4 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 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C21 C25 1H26 2H26 CONECT C27 3 C23 O28 O29 CONECT O28 1 C27 CONECT O29 2 C27 H29 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H19 1 C19 CONECT H17 1 N17 CONECT H18 1 C18 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H29 1 O29 END HET 3FT 44 HETNAM 3FT 2-({[3-FLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL] HETNAM 2 3FT AMINO}CARBONYL)CYCLOPENT-1-ENE-1-CARBOXYLIC ACID FORMUL 3FT C20 H15 N1 O4 F4 RESIDUE 3GA 33 CONECT C2 4 C3 C1 1H2 2H2 CONECT C3 4 C2 NE 1H3 2H3 CONECT N 3 CA 1HN 2HN 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 1HB 2HB CONECT CZ 3 NE NH1 NH2 CONECT NE 3 C3 CZ CD CONECT C1 4 C2 CG 1H1 2H1 CONECT CG 4 CB C1 CD HG CONECT CD 4 NE CG 1HD 2HD CONECT NH1 2 CZ HN1 CONECT NH2 3 CZ 1HN2 2HN2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT HN1 1 NH1 CONECT 1HN2 1 NH2 CONECT 2HN2 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 1H1 2H2 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 1HB1 2HB1 CONECT CG1 4 CB1 CD1 1HG1 2HG1 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 1HB2 2HB2 CONECT SG2 2 CB2 HG2 CONECT O3 2 C2 H3 CONECT H3 1 O3 CONECT HG2 1 SG2 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT HA2 1 CA2 CONECT H2 1 N2 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT HA1 1 CA1 CONECT 1H1 1 N1 CONECT 2H2 1 N1 CONECT H12 1 O12 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 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 C5* *HO5 CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT *HO5 1 O5* 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 1HN2 1 N2 CONECT 2HN2 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 1H1C 2H1C 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 1H1C 1 C1 CONECT 2H1C 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 HO8 C7 CONECT C7 3 O8 O9 C2 CONECT O9 1 C7 CONECT C2 3 C7 C3 C1 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 O11 CONECT O11 2 C4 H11 CONECT C3 3 C2 C4 N10 CONECT N10 3 C3 1H10 2H10 CONECT HO8 1 O8 CONECT 1H10 1 N10 CONECT 2H10 1 N10 CONECT H11 1 O11 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 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 C1 O1' O2' CONECT O1' 1 C1' CONECT O2' 2 C1' 'HO2 CONECT C1 3 C1' C6 C2 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 AN1 2AC2 AC6 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN3 AC5 AN9 CONECT AC5 3AC4 AC6 AN7 CONECT AC6 3AN1 AC5 AN6 CONECT AN6 3AC6 AH61 AH62 CONECT AN7 2AC5 AC8 CONECT AC8 3AN7 AN9 AH8 CONECT AN9 3AC4 AC8 AC1* CONECT AC1* 4AN9 AC2* AO4* AH1* CONECT AC2* 4AC1* AC3* AO2* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC3* 4AC2* AC4* AO3* AH3* CONECT AO3* 2AC3* AP3* CONECT AP3* 4AO3* AO7 AO8 AO9 CONECT AO7 1AP3* CONECT AO8 2AP3* 8HOA CONECT AO9 2AP3* 9HOA CONECT AC4* 4AC3* AC5* AO4* AH4* CONECT AO4* 2AC1* AC4* CONECT AC5* 4AC4* AO5* AH51 AH52 CONECT AO5* 2AC5* AP1 CONECT AP1 4AO5* AO1 AO2 AO3 CONECT AO1 1AP1 CONECT AO2 2AP1 2HOA CONECT AO3 2AP1 AP2 CONECT AP2 4AO3 AO4 AO5 AO6 CONECT AO4 1AP2 CONECT AO5 2AP2 5HOA CONECT AO6 2AP2 PC12 CONECT PC11 4PC10 PC12 PC13 PC14 CONECT PC12 4AO6 PC11 1H12 2H12 CONECT PC13 4PC11 1H13 2H13 3H13 CONECT PC14 4PC11 1H14 2H14 3H14 CONECT PC10 4PC11 PC9 PO10 H10 CONECT PO10 2PC10 HO1 CONECT PC9 3PC10 PO9 PN8 CONECT PO9 1PC9 CONECT PN8 3PC9 PC7 HN8 CONECT PC7 4PN8 PC6 1H7 2H7 CONECT PC6 4PC7 PC5 1H6 2H6 CONECT PC5 3PC6 PN4 PO5 CONECT PO5 1PC5 CONECT PN4 3PC5 PC3 HN4 CONECT PC3 4PN4 PC2 1H3 2H3 CONECT PC2 4PC3 PS1 1H2 2H2 CONECT PS1 2PC2 C1 CONECT C1 3PS1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 1HC2 2HC2 CONECT C3 4 C2 O3 C4 1HC3 CONECT O3 2 C3 1HO3 CONECT C4 4 C3 1HC4 2HC4 3HC4 CONECT AH2 1AC2 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH8 1AC8 CONECT AH1* 1AC1* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH3* 1AC3* CONECT 8HOA 1AO8 CONECT 9HOA 1AO9 CONECT AH4* 1AC4* CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT 2HOA 1AO2 CONECT 5HOA 1AO5 CONECT 1H12 1PC12 CONECT 2H12 1PC12 CONECT 1H13 1PC13 CONECT 2H13 1PC13 CONECT 3H13 1PC13 CONECT 1H14 1PC14 CONECT 2H14 1PC14 CONECT 3H14 1PC14 CONECT H10 1PC10 CONECT HO1 1PO10 CONECT HN8 1PN8 CONECT 1H7 1PC7 CONECT 2H7 1PC7 CONECT 1H6 1PC6 CONECT 2H6 1PC6 CONECT HN4 1PN4 CONECT 1H3 1PC3 CONECT 2H3 1PC3 CONECT 1H2 1PC2 CONECT 2H2 1PC2 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 1HC3 1 C3 CONECT 1HO3 1 O3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 3HC4 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 3HG 18 CONECT O2 2 C3 HO2 CONECT O1 2 HO1 C1 CONECT C1 3 O1 O3 C2 CONECT O3 1 C1 CONECT C2 4 C1 1H2 2H2 C3 CONECT C3 4 O2 C2 H3 C4 CONECT C4 4 C3 1H4 2H4 C5 CONECT C5 3 C4 O4 O5 CONECT O4 1 C5 CONECT O5 2 C5 HO5 CONECT HO1 1 O1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT HO2 1 O2 CONECT 1H4 1 C4 CONECT 2H4 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 C7 O1 O2 CONECT O1 1 C8 CONECT O2 2 C8 HO2 CONECT C7 4 C8 C1 1H7 2H7 CONECT C1 3 C7 C6 C2 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 1H7 1 C7 CONECT 2H7 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 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 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 3 C12 O1 O2 CONECT O1 2 C13 HO1 CONECT O2 1 C13 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT HO1 1 O1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET 3IB 28 HETNAM 3IB 3-INDOLEBUTYRIC ACID FORMUL 3IB C12 H13 N1 O2 RESIDUE 3ID 18 CONECT N1 3 C2 C8 1HN 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 1OH CONECT O2 2 C6 2OH CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT 1HN 1 N1 CONECT 1OH 1 O1 CONECT 2OH 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 N3 C4 CONECT N1 2 C1 C2 CONECT C2 3 N1 N4 N2 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 C5 CONECT C4 3 C1 C3 C12 CONECT N3 3 C1 1HN3 2HN3 CONECT N4 3 C2 1HN4 2HN4 CONECT C5 4 C3 1H5 2H5 C6 CONECT C6 4 C5 1H6 2H6 3H6 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 O4 N5 CONECT N5 3 C10 C15 C16 CONECT C16 4 N5 1H16 2H16 C17 CONECT C17 4 C16 1H17 2H17 N6 CONECT N6 3 C17 HN6 C13 CONECT C13 3 N6 O1 C19 CONECT C19 4 C13 1H19 2H19 3H19 CONECT C21 4 C14 1H21 2H21 3H21 CONECT C20 4 C14 1H20 2H20 3H20 CONECT O4 1 C15 CONECT O1 1 C13 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT H11 1 C11 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT HN6 1 N6 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT H8 1 C8 CONECT H7 1 C7 END HET 3IG 55 HETNAM 3IG N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2- HETNAM 2 3IG DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOXAZIN-4-YL] HETNAM 3 3IG ETHYL}ACETAMIDE FORMUL 3IG C20 H26 N6 O3 RESIDUE 3IH 97 CONECT N1 2 C1 O1 CONECT C1 3 N1 C4 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O1 C35 CONECT O1 2 N1 C3 CONECT C4 3 C1 N2 O2 CONECT O2 1 C4 CONECT N2 3 C4 C5 HN2 CONECT C5 4 N2 C7 H5 C6 CONECT C6 4 C5 1H6 2H6 3H6 CONECT C7 3 C5 N3 O3 CONECT O3 1 C7 CONECT N3 3 C7 C8 HN3 CONECT C8 4 N3 C12 H8 C9 CONECT C9 4 C8 H9 C10 C11 CONECT C10 4 C9 1H10 2H10 3H10 CONECT C11 4 C9 1H11 2H11 3H11 CONECT C12 3 C8 N4 O4 CONECT O4 1 C12 CONECT N4 3 C12 C13 HN4 CONECT C13 4 N4 C18 H13 C14 CONECT C14 4 C13 1H14 2H14 C15 CONECT C15 4 C14 H15 C16 C17 CONECT C16 4 C15 1H16 2H16 3H16 CONECT C17 4 C15 1H17 2H17 3H17 CONECT C19 4 C25 H19 N5 C20 CONECT C20 3 C19 H20 C21 CONECT C21 3 C20 H21 C22 CONECT C22 3 C21 O6 O7 CONECT O6 1 C22 CONECT O7 2 C22 C23 CONECT C23 4 O7 1H23 2H23 C24 CONECT C24 3 C23 C34 C30 CONECT C25 4 C19 C26 1H25 2H25 CONECT C26 4 C25 C29 H26 C27 CONECT C27 4 C26 1H27 2H27 C28 CONECT C28 4 C27 N6 1H28 2H28 CONECT N6 3 C28 HN6 C29 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 1H35 2H35 3H35 CONECT C18 3 C13 N5 O5 CONECT O5 1 C18 CONECT N5 3 C19 C18 HN5 CONECT HN6 1 N6 CONECT H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H19 1 C19 CONECT HN5 1 N5 CONECT H13 1 C13 CONECT HN4 1 N4 CONECT H8 1 C8 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT HN2 1 N2 CONECT H2 1 C2 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H30 1 C30 END HET 3IH 97 HETSYN 3IH (E)-(4S,6S)-8-METHYL-6-((S)-3-METHYL-2-{(S)-2-[(5- HETSYN 2 3IH METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-PROPIONYLAMINO}- HETSYN 3 3IH BUTYRYLAMINO)-5-OXO-4-((R)-2-OXO-PYRROLIDIN-3- HETSYN 4 3IH YLMETHYL)-NON-2-ENOIC 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 HETNAM 3 3IH -3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE FORMUL 3IH C35 H48 N6 O8 RESIDUE 3IL 26 CONECT N1 3 C2 HN1 C8 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C15 C9 CONECT C4 3 C9 H4 C5 CONECT C5 3 C4 H5 C6 CONECT C6 3 C5 H6 C7 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 H13 O14 C15 CONECT O14 2 C13 H14 CONECT C15 4 C3 C13 1H15 2H15 CONECT H11 1 O11 CONECT H13 1 C13 CONECT H14 1 O14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 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 1H1 2H1 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 1H7 2H7 3H7 CONECT C8 4 C9 N3 1H8 2H8 CONECT C9 4 C8 N1 1H9 2H9 CONECT C10 4 C11 N3 1H10 2H10 CONECT C11 4 C10 C12 O2 H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C21 H13 CONECT C14 4 C13 C15 1H14 2H14 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 1H24 2H24 CONECT C27 4 C26 N8 1H27 2H27 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 1H35 2H35 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 1H5 2H5 3H5 CONECT C6 4 C4 1H6 2H6 3H6 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 1H25 2H25 CONECT C29 4 C30 1H29 2H29 3H29 CONECT N7 2 C34 C36 CONECT C36 3 C32 N7 H36 CONECT CL1 1 C33 CONECT C26 4 C27 N5 1H26 2H26 CONECT N8 3 C27 C35 C28 CONECT C37 4 C35 N5 1H37 2H37 CONECT N5 3 C34 C26 C37 CONECT C28 4 N8 1H28 2H28 3H28 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H30 1 C30 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT HN2 1 N2 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT HO2 1 O2 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN4 1 N4 CONECT H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT H36 1 C36 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 END HET 3IN 106 HETNAM 3IN N-[2(S)-CYCLOPENTYL-1(R)-HYDROXY-3(R)METHYL]-5-[(2(S)- HETNAM 2 3IN TERTIARY-BUTYLAMINO-CARBONYL)-4-(N1-(2)-(N- HETNAM 3 3IN METHYLPIPERAZINYL)-3-CHLORO-PYRAZINYL-5-CARBONYL)- HETNAM 4 3IN PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYL-PENTANAMIDE FORMUL 3IN C37 H55 N8 O5 CL1 RESIDUE 3IO 24 CONECT CAO 3 CAN CAM CAG CONECT CAG 3 CAO HAG CAE CONECT CAE 3 CAG HAE CAD CONECT CAD 3 CAE HAD CAF 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 1HAI 2HAI CONECT CAL 3 CAI CAK OAB CONECT OAB 1 CAL CONECT CAK 3 CAL OAC OAA CONECT OAC 2 CAK HOAC CONECT OAA 1 CAK CONECT HOAC 1 OAC CONECT 1HAI 1 CAI CONECT 2HAI 1 CAI CONECT HAH 1 CAH CONECT HNAJ 1 NAJ CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF 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 1H1N 2H1N 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 1H9C 2H9C 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 1H1N 1 N1 CONECT 2H1N 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET 3IP 27 HETNAM 3IP 3-(BENZYLOXY)PYRIDIN-2-AMINE FORMUL 3IP C12 H12 N2 O1 RESIDUE 3LG 77 CONECT C1 4 O1 1H1 2H1 3H1 CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C5 CONECT C3 3 C2 C4 C8 CONECT C4 4 C3 O2 1H4 2H4 CONECT O2 2 C4 C33 CONECT C5 3 C2 H5 C6 CONECT C6 3 C5 H6 C7 CONECT C7 3 C6 H7 C8 CONECT C8 3 C3 C7 H8 CONECT C20 4 C24 H20 N3 C21 CONECT C21 4 C20 N2 1H21 2H21 CONECT N2 3 C21 C22 HN2 CONECT C22 4 N2 C23 1H22 2H22 CONECT C23 3 C22 N3 O5 CONECT N3 3 C20 C23 C26 CONECT O5 1 C23 CONECT C24 4 C20 O6 1H24 2H24 CONECT O6 2 C24 C15 CONECT C25 3 C30 C26 H25 CONECT C26 3 N3 C25 C27 CONECT C27 3 C26 H27 C28 CONECT C28 3 C27 H28 C29 CONECT C29 3 C28 O7 C30 CONECT C30 3 C25 C29 H30 CONECT O7 2 C29 C31 CONECT C31 4 O7 1H31 2H31 C32 CONECT C32 4 C31 1H32 2H32 C33 CONECT C33 4 O2 C32 1H33 2H33 CONECT N1 3 C17 C12 C9 CONECT C9 3 N1 C13 C10 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 1H17 2H17 CONECT C18 3 C17 O4 O3 CONECT O3 1 C18 CONECT O4 2 C18 HO4 CONECT HO4 1 O4 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H16 1 C16 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H20 1 C20 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT HN2 1 N2 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H27 1 C27 CONECT H28 1 C28 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H30 1 C30 CONECT H25 1 C25 CONECT H14 1 C14 CONECT H13 1 C13 END HET 3LG 77 HETNAM 3LG (5-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY} HETNAM 2 3LG PHENYL)-6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-1-YL) HETNAM 3 3LG ACETIC ACID FORMUL 3LG C32 H35 N3 O7 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 1H3 2H3 3H3 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 1HN6 2HN6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT HN9 1 N9 CONECT 1H3 1 CN3 CONECT 2H3 1 CN3 CONECT 3H3 1 CN3 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 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 1H7 2H7 3H7 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 1HN 2HN CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 H4 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT H2 1 C2 CONECT 1HN 1 N CONECT 2HN 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 1H3 2H3 3H3 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 1HN4 2HN4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT 1H3 1 CN3 CONECT 2H3 1 CN3 CONECT 3H3 1 CN3 CONECT HN1 1 N1 CONECT 1HN4 1 N4 CONECT 2HN4 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 HN 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 1HB1 2HB1 3HB1 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 HA 1 CA CONECT HD2 1 OD2 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 3HB1 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 56 CONECT P 3 O1P O2P O5' CONECT O1P 2 P HO1 CONECT O2P 2 P HO2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' 1H5' 2H5' 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 1H5A 2H5A 3H5A CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' CB' CONECT CB' 4 O2' CC' 1HB' 2HB' CONECT CC' 4 CB' OD' 1HC' 2HC' CONECT OD' 2 CC' CE' CONECT CE' 4 OD' CF' 1HE' 2HE' CONECT CF' 4 CE' NG' 1HF' 2HF' CONECT NG' 3 CF' CI' CJ' CONECT CI' 4 NG' 1HI' 2HI' 3HI' CONECT CJ' 4 NG' 1HJ' 2HJ' 3HJ' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 1 C3' CONECT 1HI' 1 CI' CONECT 2HI' 1 CI' CONECT 3HI' 1 CI' CONECT 1HJ' 1 CJ' CONECT 2HJ' 1 CJ' CONECT 3HJ' 1 CJ' CONECT 1HF' 1 CF' CONECT 2HF' 1 CF' CONECT 1HE' 1 CE' CONECT 2HE' 1 CE' CONECT 1HC' 1 CC' CONECT 2HC' 1 CC' CONECT 1HB' 1 CB' CONECT 2HB' 1 CB' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT HN3 1 N3 CONECT HC6 1 C6 CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 3H5A 1 C5A CONECT HO1 1 O1P CONECT HO2 1 O2P END HET 3ME 56 HETNAM 3ME PHOSPHORIC ACID MONO-[4-[2-(2-DIMETHYLAMINO-ETHOXY)- HETNAM 2 3ME ETHOXY]-3-HYDROXY-5- (5-METHYL-2,4-DIOXO-3,4-DIHYDRO- HETNAM 3 3ME 2H-PYRIMIDIN-1-YL)-TETRAHYDRO-FURAN-2-YLMETHYL] ESTER FORMUL 3ME C16 H27 N3 O9 P1 RESIDUE 3MF 27 CONECT C1 4 C2 O1 1H1 2H1 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 1H6 2H6 CONECT C7 4 O3 1H7 2H7 3H7 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 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 C1 N4 1H2 2H2 CONECT N4 3 C2 C21 C29 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 1H1 2H1 CONECT C16 4 C1 N1 1H16 2H16 CONECT C18 3 N1 O1 N2 CONECT N2 3 C18 C14 C11 CONECT C14 4 N2 C28 C4 C25 CONECT C4 3 C14 O2 N1 CONECT N1 3 C16 C18 C4 CONECT O1 1 C18 CONECT O2 1 C4 CONECT C11 4 N2 C19 1H11 2H11 CONECT C19 3 C11 C6 C12 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 C26 C13 H20 CONECT C13 3 C20 C17 H13 CONECT C17 3 C13 C27 C24 CONECT C24 3 C17 C10 C25 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 1H28 2H28 3H28 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H21 1 C21 CONECT H30 1 C30 CONECT H29 1 C29 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H23 1 C23 CONECT H12 1 C12 CONECT H26 1 C26 CONECT H20 1 C20 CONECT H13 1 C13 CONECT H27 1 C27 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 END HET 3MN 60 HETNAM 3MN 3-({3-[3-(1H-IMIDAZOL-1-YL)PROPYL]-5-METHYL-5-(1- HETNAM 2 3MN NAPHTHYL)-2,4-DIOXOIMIDAZOLIDIN-1-YL}METHYL) HETNAM 3 3MN BENZONITRILE FORMUL 3MN C28 H25 N5 O2 RESIDUE 3MO 14 CONECT N2 3 C1 C3 C7 CONECT C4 4 O5 C3 1H4 2H4 CONECT O6 1 C1 CONECT C1 3 N2 O6 O5 CONECT O5 2 C4 C1 CONECT C3 4 N2 C4 1H3 2H3 CONECT C7 4 N2 1H7 2H7 3H7 CONECT 1H4 1 C4 CONECT 1H3 1 C3 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 2H3 1 C3 CONECT 2H4 1 C4 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 1HB 2HB 3HB 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 1HB 1 CB CONECT 2HB 1 CB CONECT 3HB 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 3MT 12 CONECT C1 4 N7 1H1 2H1 3H1 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 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 C5 C4 H2 CONECT C3 3 C7 C6 H3 CONECT C4 3 C2 N15 C7 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 C17 N36 S14 CONECT S14 2 C13 C27 CONECT N15 3 C4 C20 C16 CONECT C16 3 C11 N15 H16 CONECT C17 4 C11 C13 1H17 2H17 CONECT F19 1 C28 CONECT C20 4 N15 C32 1H20 2H20 CONECT F22 1 C26 CONECT F23 1 C29 CONECT C24 3 N36 C26 C27 CONECT C25 3 C29 C28 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 H34 1 O34 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H25 1 C25 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H2 1 C2 END HET 3NA 37 HETSYN 3NA 3-[(4,5,7-TRIFLUOROBENZOTHIAZOL-2-YL)METHYL]INDOLE-N- HETSYN 2 3NA ACETIC ACID HETNAM 3NA {3-[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-1H- HETNAM 2 3NA INDOL-1-YL}ACETIC ACID FORMUL 3NA C18 H11 N2 O2 F3 S1 RESIDUE 3NH 89 CONECT O2 2 HO2 C1 CONECT C1 4 O2 H1 O1 N1 CONECT O1 2 C1 C20 CONECT C20 4 O1 H20 C22 C19 CONECT C22 4 C20 1H22 2H22 C23 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 H24 C25 CONECT C25 3 C24 H25 C26 CONECT C26 3 C25 H26 C27 CONECT C27 3 C26 H27 C28 CONECT C28 3 C23 C27 C19 CONECT C19 4 C20 C28 H19 C35 CONECT C35 4 C19 H35 C17 C30 CONECT C17 3 C35 O18 C09 CONECT O18 1 C17 CONECT C09 4 C17 N29 C10 C08 CONECT N29 3 C09 H29 C30 CONECT C30 4 C35 N29 1H30 2H30 CONECT C10 4 C09 1H10 2H10 C11 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 H12 C13 CONECT C13 3 C12 H13 C14 CONECT C14 3 C13 H14 C15 CONECT C15 3 C14 H15 C16 CONECT C16 3 C11 C15 H16 CONECT C08 4 C09 1H08 2H08 C06 CONECT C06 4 C08 H06 O07 C05 CONECT O07 2 C06 H07 CONECT C05 4 C06 H05 NP4 C36 CONECT NP4 3 C05 HP4 C02 CONECT C02 3 NP4 O03 O01 CONECT O03 1 C02 CONECT O01 2 C02 C44 CONECT C44 4 O01 H44 C45 C48 CONECT C45 4 C44 1H45 2H45 O46 CONECT O46 2 C45 C47 CONECT C47 4 O46 1H47 2H47 C48 CONECT C48 4 C44 C47 1H48 2H48 CONECT C36 4 C05 1H36 2H36 C37 CONECT C37 3 C36 C38 C42 CONECT C38 3 C37 H38 C39 CONECT C39 3 C38 H39 C40 CONECT C40 3 C39 H40 C41 CONECT C41 3 C40 H41 C42 CONECT C42 3 C37 C41 H42 CONECT N1 3 C1 1HN1 2HN1 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H20 1 C20 CONECT 1H22 1 C22 CONECT 2H22 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 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT 1H08 1 C08 CONECT 2H08 1 C08 CONECT H06 1 C06 CONECT H07 1 O07 CONECT H05 1 C05 CONECT HP4 1 NP4 CONECT H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 END HET 3NH 89 HETNAM 3NH (3S)-TETRAHYDROFURAN-3-YL (1R,2S)-3-[4-((1R)-2-{[(S)- HETNAM 2 3NH AMINO(HYDROXY)METHYL]OXY}-2,3-DIHYDRO-1H-INDEN-1-YL)- HETNAM 3 3NH 2-BENZYL-3-OXOPYRROLIDIN-2-YL]-1-BENZYL-2- HETNAM 4 3NH HYDROXYPROPYLCARBAMATE FORMUL 3NH C36 H43 N3 O7 RESIDUE 3NI 1 CONECT NI 0 END HET 3NI 1 HETNAM 3NI NICKEL (III) ION FORMUL 3NI NI1 3+ RESIDUE 3NP 13 CONECT O1 2 HO1 C1 CONECT O2 1 C1 CONECT O4 1 N1 CONECT O3 1 N1 CONECT C1 3 O1 O2 C2 CONECT C2 4 C1 1H2 2H2 C3 CONECT C3 4 C2 1H3 2H3 N1 CONECT N1 3 O4 O3 C3 CONECT HO1 1 O1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 END HET 3NP 13 HETNAM 3NP 3-NITROPROPANOIC ACID FORMUL 3NP C3 H5 N1 O4 RESIDUE 3NT 17 CONECT C1 3 C2 C7 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N3 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 1H7C 2H7C 3H7C CONECT N3 3 C3 O2N O1N CONECT O1N 1 N3 CONECT O2N 1 N3 CONECT H2 1 C2 CONECT H4 1 C4 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 3H7C 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 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 O13 C17 CONECT C17 4 C16 1H17 2H17 3H17 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 O12 O14 H15 CONECT O14 2 C15 HO14 CONECT O12 2 C15 C12 CONECT C12 4 C13 O12 C11 H12 CONECT C11 4 C12 O11 1H11 2H11 CONECT O11 2 C11 P2 CONECT P2 4 O11 O9 O7 O8 CONECT O8 2 P2 HO8 CONECT O9 1 P2 CONECT O7 2 P2 P1 CONECT P1 4 O7 O1 O3 O2 CONECT O2 2 P1 HO2 CONECT O1 1 P1 CONECT O3 2 P1 C1 CONECT C1 4 O3 C2 1H1 2H1 CONECT C2 4 C1 O4 C3 H2 CONECT C3 4 C2 C4 O5 H3 CONECT O5 2 C3 HO5 CONECT C4 4 C3 C5 O6 H4 CONECT O6 2 C4 HO6 CONECT C5 4 C4 N1 O4 H5 CONECT O4 2 C2 C5 CONECT N1 3 C5 C10 C6 CONECT C10 3 N1 C7 N5 CONECT C7 3 C10 C8 N2 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 1HN3 2HN3 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 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 1H11 1 C11 CONECT 2H11 1 C11 CONECT HO8 1 O8 CONECT HO2 1 O2 CONECT 1H1 1 C1 CONECT 2H1 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 1HN3 1 N3 CONECT 2HN3 1 N3 END HET 3OD 64 HETNAM 3OD (2S,3S,4R,5S)-2-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6- HETNAM 2 3OD AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2- HETNAM 3 3OD YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY) HETNAM 4 3OD PHOSPHORYL]OXY}METHYL)-4,5-DIHYDROXYTETRAHYDROFURAN-3- HETNAM 5 3OD YL ACETATE FORMUL 3OD C17 H25 N5 O15 P2 RESIDUE 3OH 12 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 O3 1H3 2H3 CONECT O3 2 C3 HO3 CONECT HO2 1 O2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 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 1H1 2H1 CONECT C2 3 C1 C3 1H2 CONECT C3 4 C2 C4 1H3 O1 CONECT O1 2 C3 HO1 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 1H8 2H8 3H8 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 1H3 1 C3 CONECT HO1 1 O1 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 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 1H4C 2H4C CONECT C3 3 C4 C11 C2 CONECT C11 4 C3 1H11 2H11 3H11 CONECT C6 4 C5 C1 1H6C 2H6C CONECT C1 4 C6 C9 C8 C2 CONECT C9 4 C1 1H9C 2H9C 3H9C CONECT C8 4 C1 1H8C 2H8C 3H8C 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 1H14 2H14 3H14 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 1H19 2H19 3H19 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 1H26 2H26 3H26 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 1H30 2H30 3H30 CONECT C31 4 C29 O2 1H31 2H31 CONECT O2 2 C31 H2 CONECT H1 1 O1 CONECT H5 1 C5 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 3H9C 1 C9 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 3H8C 1 C8 CONECT H7 1 C7 CONECT H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 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, HETSYN 2 3ON 12,16-TETRAMETHYLHEPTADECA-1,3,5,7,9,11,13,15-OCTAEN- HETSYN 3 3ON 1-YL]-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 1H4C 2H4C 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 1H8C 2H8C 3H8C CONECT N4 3 C5 C6 H4 CONECT O1 1 C5 CONECT C9 3 C6 C12 C13 CONECT C10 4 C7 N5 1H10 2H10 CONECT C11 4 C7 N5 1H11 2H11 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 1H15 2H15 CONECT C16 3 N6 C14 H16 CONECT C17 4 O2 C19 1H17 2H17 CONECT C20 3 C14 O3 C23 CONECT C18 4 C15 1H18 2H18 3H18 CONECT C19 4 C17 C21 1H19 2H19 CONECT O3 2 C20 HA CONECT C21 3 C19 C22 H21 CONECT C22 3 C21 1H22 2H22 CONECT C23 3 C20 1H23 2H23 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT H3 1 N3 CONECT H7 1 C7 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 3H8C 1 C8 CONECT H4 1 N4 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT HA 1 O3 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 END HET 3P4 61 HETSYN 3P4 5-(5-ACETYL-2-BUTOXY-3-PYRIDINYL)-3-ETHYL-2-(1-ETHYL- HETSYN 2 3P4 3-AZETIDINYL)-2,6-DIHYDRO-7H-PYRAZOLO (4,3-D) HETSYN 3 3P4 PYRIMIDIN-7-ONE HETNAM 3P4 5-[2-(BUT-3-EN-1-YLOXY)-5-(1-HYDROXYVINYL)PYRIDIN-3- HETNAM 2 3P4 YL]-3-ETHYL-2-(1-ETHYLAZETIDIN-3-YL)-1,2,6,7A- HETNAM 3 3P4 TETRAHYDRO-7H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE FORMUL 3P4 C23 H29 N6 O3 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 H10 1 O10 CONECT H17 1 C7A CONECT H27 1 C7A CONECT H16 1 C6A CONECT H26 1 C6A CONECT HC3 1 C3A CONECT H12 1 C2A CONECT H22 1 C2A CONECT H11 1 C1A CONECT H21 1 C1A CONECT H15 1 C5A CONECT H25 1 C5A CONECT H14 1 C4A CONECT H24 1 C4A END HET 3PA 24 HETNAM 3PA 3-CYCLOPENTYL-PROPIONIC ACID FORMUL 3PA C8 H14 O2 RESIDUE 3PC 72 CONECT C15 41H15 2H15 3H15 C14 CONECT C14 4 C15 1H14 2H14 C13 CONECT C13 4 C14 1H13 2H13 C12 CONECT C12 4 C13 1H12 2H12 C11 CONECT C11 4 C12 1H11 2H11 C10 CONECT C10 3 C11 O7 O6 CONECT O7 1 C10 CONECT O6 2 C10 C9 CONECT C9 4 O6 1H9 2H9 C8 CONECT C8 4 C9 H8 O5 C7 CONECT O5 2 C8 C16 CONECT C16 3 O5 O8 C17 CONECT O8 1 C16 CONECT C17 4 C16 1H17 2H17 C18 CONECT C18 4 C17 1H18 2H18 C19 CONECT C19 4 C18 1H19 2H19 C20 CONECT C20 4 C19 1H20 2H20 C21 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C7 4 C8 1H7 2H7 C6 CONECT C6 4 C7 1H6 2H6 P1 CONECT P1 4 C6 O2 O3 O1 CONECT O2 1 P1 CONECT O3 1 P1 CONECT O1 2 P1 C5 CONECT C5 4 O1 1H5 2H5 C4 CONECT C4 4 C5 1H4 2H4 N1 CONECT N1 4 C4 C1 C2 C3 CONECT C1 4 N1 1H1 2H1 3H1 CONECT C2 4 N1 1H2 2H2 3H2 CONECT C3 4 N1 1H3 2H3 3H3 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H8 1 C8 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 END HET 3PC 72 HETNAM 3PC (3S)-3,4-DI-N-HEXANOYLOXYBUTYL-1-PHOSPHOCHOLINE FORMUL 3PC C21 H42 N1 O7 P1 RESIDUE 3PE 133 CONECT P 4 O11 O12 O14 O13 CONECT N 4 C12 1HN 2HN 3HN CONECT O11 2 P C1 CONECT O12 1 P CONECT O13 2 P C11 CONECT O14 1 P CONECT C11 4 O13 1H11 2H11 C12 CONECT C12 4 N C11 1H12 2H12 CONECT C1 4 O11 C2 1H1 2H1 CONECT C2 4 C1 C3 H2 O21 CONECT C3 4 C2 O31 1H3 2H3 CONECT O31 2 C3 C31 CONECT O32 1 C31 CONECT C31 3 O31 O32 C32 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C33 C35 1H34 2H34 CONECT C35 4 C34 C36 1H35 2H35 CONECT C36 4 C35 C37 1H36 2H36 CONECT C37 4 C36 C38 1H37 2H37 CONECT C38 4 C37 C39 1H38 2H38 CONECT C39 4 C38 C3A 1H39 2H39 CONECT C3A 4 C39 C3B 1H3A 2H3A CONECT C3B 4 C3A C3C 1H3B 2H3B CONECT C3C 4 C3B C3D 1H3C 2H3C CONECT C3D 4 C3C C3E 1H3D 2H3D CONECT C3E 4 C3D C3F 1H3E 2H3E CONECT C3F 4 C3E C3G 1H3F 2H3F CONECT C3G 4 C3F C3H 1H3G 2H3G CONECT C3H 4 C3G C3I 1H3H 2H3H CONECT C3I 4 C3H 1H3I 2H3I 3H3I CONECT O21 2 C2 C21 CONECT O22 1 C21 CONECT C21 3 O21 O22 C22 CONECT C22 4 C21 1H22 2H22 C23 CONECT C23 4 C22 1H23 2H23 C24 CONECT C24 4 C23 1H24 2H24 C25 CONECT C25 4 C24 1H25 2H25 C26 CONECT C26 4 C25 1H26 2H26 C27 CONECT C27 4 C26 1H27 2H27 C28 CONECT C28 4 C27 1H28 2H28 C29 CONECT C29 4 C28 1H29 2H29 C2A CONECT C2A 4 C29 1H2A 2H2A C2B CONECT C2B 4 C2A 1H2B 2H2B C2C CONECT C2C 4 C2B 1H2C 2H2C C2D CONECT C2D 4 C2C 1H2D 2H2D C2E CONECT C2E 4 C2D 1H2E 2H2E C2F CONECT C2F 4 C2E 1H2F 2H2F C2G CONECT C2G 4 C2F 1H2G 2H2G C2H CONECT C2H 4 C2G 1H2H 2H2H C2I CONECT C2I 4 C2H 1H2I 2H2I 3H2I CONECT 1H3I 1 C3I CONECT 2H3I 1 C3I CONECT 3H3I 1 C3I CONECT 1H3H 1 C3H CONECT 2H3H 1 C3H CONECT 1H3G 1 C3G CONECT 2H3G 1 C3G CONECT 1H3F 1 C3F CONECT 2H3F 1 C3F CONECT 1H3E 1 C3E CONECT 2H3E 1 C3E CONECT 1H3D 1 C3D CONECT 2H3D 1 C3D CONECT 1H3C 1 C3C CONECT 2H3C 1 C3C CONECT 1H3B 1 C3B CONECT 2H3B 1 C3B CONECT 1H3A 1 C3A CONECT 2H3A 1 C3A CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H2 1 C2 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 1H2B 1 C2B CONECT 2H2B 1 C2B CONECT 1H2C 1 C2C CONECT 2H2C 1 C2C CONECT 1H2D 1 C2D CONECT 2H2D 1 C2D CONECT 1H2E 1 C2E CONECT 2H2E 1 C2E CONECT 1H2F 1 C2F CONECT 2H2F 1 C2F CONECT 1H2G 1 C2G CONECT 2H2G 1 C2G CONECT 1H2H 1 C2H CONECT 2H2H 1 C2H CONECT 1H2I 1 C2I CONECT 2H2I 1 C2I CONECT 3H2I 1 C2I CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1HN 1 N CONECT 2HN 1 N CONECT 3HN 1 N 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 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 O3 H2 CONECT O3 2 C2 HO3 CONECT C3 4 C2 O1P 1H3 2H3 CONECT O1P 2 C3 P CONECT P 4 O1P O2P O3P O4P CONECT O2P 1 P CONECT O3P 2 P 3HOP CONECT O4P 2 P 4HOP CONECT HO2 1 O2 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3HOP 1 O3P CONECT 4HOP 1 O4P END HET 3PG 18 HETNAM 3PG 3-PHOSPHOGLYCERIC ACID FORMUL 3PG C3 H7 O7 P1 RESIDUE 3PH 124 CONECT O13 2 H13 P CONECT P 4 O13 O14 O12 O11 CONECT O14 1 P CONECT O12 1 P CONECT O11 2 P C1 CONECT C1 4 O11 1H1 2H1 C2 CONECT C2 4 C1 H2 O21 C3 CONECT O21 2 C2 C21 CONECT C21 3 O21 O22 C22 CONECT O22 1 C21 CONECT C22 4 C21 1H22 2H22 C23 CONECT C23 4 C22 1H23 2H23 C24 CONECT C24 4 C23 1H24 2H24 C25 CONECT C25 4 C24 1H25 2H25 C26 CONECT C26 4 C25 1H26 2H26 C27 CONECT C27 4 C26 1H27 2H27 C28 CONECT C28 4 C27 1H28 2H28 C29 CONECT C29 4 C28 1H29 2H29 C2A CONECT C2A 4 C29 1H2A 2H2A C2B CONECT C2B 4 C2A 1H2B 2H2B C2C CONECT C2C 4 C2B 1H2C 2H2C C2D CONECT C2D 4 C2C 1H2D 2H2D C2E CONECT C2E 4 C2D 1H2E 2H2E C2F CONECT C2F 4 C2E 1H2F 2H2F C2G CONECT C2G 4 C2F 1H2G 2H2G C2H CONECT C2H 4 C2G 1H2H 2H2H C2I CONECT C2I 4 C2H 1H2I 2H2I 3H2I CONECT C3 4 C2 1H3 2H3 O31 CONECT O31 2 C3 C31 CONECT C31 3 O31 O32 C32 CONECT O32 1 C31 CONECT C32 4 C31 1H32 2H32 C33 CONECT C33 4 C32 1H33 2H33 C34 CONECT C34 4 C33 1H34 2H34 C35 CONECT C35 4 C34 1H35 2H35 C36 CONECT C36 4 C35 1H36 2H36 C37 CONECT C37 4 C36 1H37 2H37 C38 CONECT C38 4 C37 1H38 2H38 C39 CONECT C39 4 C38 1H39 2H39 C3A CONECT C3A 4 C39 1H3A 2H3A C3B CONECT C3B 4 C3A 1H3B 2H3B C3C CONECT C3C 4 C3B 1H3C 2H3C C3D CONECT C3D 4 C3C 1H3D 2H3D C3E CONECT C3E 4 C3D 1H3E 2H3E C3F CONECT C3F 4 C3E 1H3F 2H3F C3G CONECT C3G 4 C3F 1H3G 2H3G C3H CONECT C3H 4 C3G 1H3H 2H3H C3I CONECT C3I 4 C3H 1H3I 2H3I 3H3I CONECT H13 1 O13 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 1H2B 1 C2B CONECT 2H2B 1 C2B CONECT 1H2C 1 C2C CONECT 2H2C 1 C2C CONECT 1H2D 1 C2D CONECT 2H2D 1 C2D CONECT 1H2E 1 C2E CONECT 2H2E 1 C2E CONECT 1H2F 1 C2F CONECT 2H2F 1 C2F CONECT 1H2G 1 C2G CONECT 2H2G 1 C2G CONECT 1H2H 1 C2H CONECT 2H2H 1 C2H CONECT 1H2I 1 C2I CONECT 2H2I 1 C2I CONECT 3H2I 1 C2I CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H3A 1 C3A CONECT 2H3A 1 C3A CONECT 1H3B 1 C3B CONECT 2H3B 1 C3B CONECT 1H3C 1 C3C CONECT 2H3C 1 C3C CONECT 1H3D 1 C3D CONECT 2H3D 1 C3D CONECT 1H3E 1 C3E CONECT 2H3E 1 C3E CONECT 1H3F 1 C3F CONECT 2H3F 1 C3F CONECT 1H3G 1 C3G CONECT 2H3G 1 C3G CONECT 1H3H 1 C3H CONECT 2H3H 1 C3H CONECT 1H3I 1 C3I CONECT 2H3I 1 C3I CONECT 3H3I 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 O1 C6 C2 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 O13 O11 O12 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 1H7 2H7 CONECT C8 4 C7 C9 O14 H8 CONECT C9 4 C8 O15 1H9 2H9 CONECT C10 4 C11 O16 O15 H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 1H13 2H13 3H13 CONECT C14 3 O14 O17 C15 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 1H17 2H17 3H17 CONECT O14 2 C8 C14 CONECT O15 2 C9 C10 CONECT O16 2 C10 H16 CONECT O17 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H10 1 C10 CONECT H16 1 O16 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H11 1 O11 CONECT H1 1 C1 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H5 1 C5 CONECT H52 1 O52 CONECT H53 1 O53 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT H32 1 O32 CONECT H33 1 O33 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 END HET 3PI 74 HETNAM 3PI (1S)-2-(1-HYDROXYBUTOXY)-1-{[(HYDROXY{[(2R,3S,5R,6S)- HETNAM 2 3PI 2,4,6-TRIHYDROXY-3,5-BIS(PHOSPHONOOXY)CYCLOHEXYL]OXY} HETNAM 3 3PI PHOSPHORYL)OXY]METHYL}ETHYL BUTYRATE FORMUL 3PI C17 H35 O19 P3 RESIDUE 3PL 20 CONECT C 3 CA H O CONECT O 1 C CONECT CA 4 C CB 1HA 2HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 3 CB CD2 CD1 CONECT CD1 3 CG HD1 CE1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 HZ CE2 CONECT CE2 3 CZ HE2 CD2 CONECT CD2 3 CG CE2 HD2 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT H 1 C 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 2HOG CONECT O3G 2 PG 3HOG CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PB PA CONECT O5* 2 PA HO5* CONECT 2HOG 1 O2G CONECT 3HOG 1 O3G CONECT 2HOB 1 O2B CONECT 2HOA 1 O2A CONECT HO5* 1 O5* END HET 3PO 18 HETNAM 3PO TRIPHOSPATE FORMUL 3PO H5 O10 P3 RESIDUE 3PP 16 CONECT CB 4 CG P 1HCB 2HCB CONECT CG 4 CB CD 1HCG 2HCG 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 1HCB 1 CB CONECT 2HCB 1 CB CONECT 1HCG 1 CG CONECT 2HCG 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 1H3 2H3 CONECT O4 2 C3 HO4 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 END HET 3PY 11 HETNAM 3PY 3-HYDROXYPYRUVIC ACID FORMUL 3PY C3 H4 O4 RESIDUE 3QC 48 CONECT C1 3 C6 C2 C14 CONECT C2 4 C1 N3 1H2 2H2 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 C17 C20 H19 CONECT C20 3 C19 O28 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT O28 2 C20 H28 CONECT C33 4 C14 1H33 2H33 3H33 CONECT N3 3 C2 C38 C4 CONECT C4 4 N3 C5 1H4 2H4 CONECT C5 4 C4 C17 C6 H5 CONECT C6 3 C1 C11 C5 CONECT C17 3 C19 C5 C23 CONECT C23 3 C22 C17 H23 CONECT C29 4 C13 1H29 2H29 3H29 CONECT C38 3 N3 N39 O48 CONECT N39 3 C38 C40 C44 CONECT C40 4 N39 1H40 2H40 3H40 CONECT C44 4 N39 1H44 2H44 3H44 CONECT O48 1 C38 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 1 C40 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT H19 1 C19 CONECT H28 1 O28 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT H12 1 C12 CONECT H11 1 C11 END HET 3QC 48 HETNAM 3QC (4R)-4-(3-HYDROXYPHENYL)-N,N,7,8-TETRAMETHYL-3,4- HETNAM 2 3QC DIHYDROISOQUINOLINE-2(1H)-CARBOXAMIDE FORMUL 3QC C20 H24 N2 O2 RESIDUE 3SA 66 CONECT C1X 4 C2X H1X O1X O5X CONECT C2X 4 C1X C3X H2X O2X CONECT C3X 4 C2X C4X H3X O3X CONECT C4X 4 C3X O4X H4X C5X CONECT C5X 4 C4X O5X H5X C6X CONECT C6X 4 C5X 1H6X 2H6X O6X 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 H1Y O5Y CONECT C2Y 4 C1Y C3Y H2Y O2Y CONECT C3Y 4 C2Y C4Y H3Y O3Y CONECT C4Y 4 C3Y N4Y H1 C5Y CONECT C5Y 4 C4Y O5Y H5Y C6Y CONECT C6Y 4 C5Y 1H6Y 2H6Y 3H6Y 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 C6Z H1Z C2Z CONECT C2Z 4 C1Z H2Z O2Z C3Z CONECT O2Z 2 C2Z H7 CONECT C3Z 4 C2Z H3Z O3Z C4Z CONECT O3Z 2 C3Z H8 CONECT C4Z 4 C3Z C5Z H4Z O4Z CONECT O4Z 2 C4Z H9 CONECT C5Z 3 C4Z C7Z C6Z CONECT C6Z 3 C1Z C5Z H6Z CONECT C7Z 4 C5Z O7Z 1H7Z 2H7Z CONECT O7Z 2 C7Z H7Z CONECT H7Z 1 O7Z CONECT 1H7Z 1 C7Z CONECT 2H7Z 1 C7Z CONECT H6Z 1 C6Z CONECT H1Z 1 C1Z CONECT H4Y 1 N4Y CONECT H1 1 C4Y CONECT H3Y 1 C3Y CONECT H2 1 O3Y CONECT H2Y 1 C2Y CONECT H3 1 O2Y CONECT H1Y 1 C1Y CONECT H5Y 1 C5Y CONECT 1H6Y 1 C6Y CONECT 2H6Y 1 C6Y CONECT 3H6Y 1 C6Y CONECT H4X 1 C4X CONECT H3X 1 C3X CONECT H4 1 O3X CONECT H2X 1 C2X CONECT H5 1 O2X CONECT H1X 1 C1X CONECT H6 1 O1X CONECT H5X 1 C5X CONECT 1H6X 1 C6X CONECT 2H6X 1 C6X CONECT H6X 1 O6X CONECT H2Z 1 C2Z CONECT H7 1 O2Z CONECT H3Z 1 C3Z CONECT H8 1 O3Z CONECT H4Z 1 C4Z CONECT H9 1 O4Z END HET 3SA 66 HETSYN 3SA 4-O-(4,6-DIDEOXY-4-{[4,5,6-TRIHYDROXY-3- HETSYN 2 3SA (HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}-BETA-D-LYXO- HETSYN 3 3SA HEXOPYRANOSYL)-ALPHA-D-ERYTHRO-HEXOPYRANOSE HETNAM 3SA ACARBOSE DERIVED TRISACCHARIDE FORMUL 3SA C19 H33 N1 O13 RESIDUE 3SL 16 CONECT O11 2 H11 C1 CONECT C1 3 O11 O12 C2 CONECT O12 1 C1 CONECT C2 4 C1 H2 O2 C3 CONECT O2 2 C2 HO2 CONECT C3 4 C2 1H3 2H3 S 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 1H3 1 C3 CONECT 2H3 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 C9 S5 CONECT S5 2 C1 C4 CONECT C6 3 C1 N7 N8 CONECT N7 2 C6 HN7 CONECT N8 3 C6 1HN8 2HN8 CONECT C9 4 C4 N10 1H9 2H9 CONECT N10 3 C9 C11 HN10 CONECT C11 3 N10 C13 O12 CONECT O12 1 C11 CONECT C13 4 C11 C14 N17 H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 N17 1H16 2H16 CONECT N17 3 C13 C16 C18 CONECT C18 3 N17 C20 O19 CONECT O19 1 C18 CONECT C20 4 C18 N21 H20 C24 CONECT N21 3 C20 C22 HN21 CONECT C22 4 N21 C23 1H22 2H22 CONECT C23 3 C22 O31 O32 CONECT C24 4 C20 1H24 2H24 C25 CONECT C25 4 C24 H25 C26 C30 CONECT C26 4 C25 1H26 2H26 C27 CONECT C27 4 C26 1H27 2H27 C28 CONECT C28 4 C27 1H28 2H28 C29 CONECT C29 4 C28 1H29 2H29 C30 CONECT C30 4 C25 C29 1H30 2H30 CONECT O31 2 C23 HO31 CONECT O32 1 C23 CONECT HO31 1 O31 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT HN21 1 N21 CONECT H20 1 C20 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H13 1 C13 CONECT HN10 1 N10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HN7 1 N7 CONECT 1HN8 1 N8 CONECT 2HN8 1 N8 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 END HET 3SP 65 HETNAM 3SP N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({5-[(E)- HETNAM 2 3SP AMINO(IMINO)METHYL]THIEN-2-YL}METHYL)-L-PROLINAMIDE FORMUL 3SP C22 H33 N5 O4 S1 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 1HN6 2HN6 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 1H37 2H37 3H37 CONECT C44 4 C1 1H44 2H44 3H44 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 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 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- HETNAM 2 3TP OXADIAZOL-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 N3A N4 CONECT N4 2 C3 C5 CONECT C5 3 N1 N4 H5 CONECT N3A 3 C3 1H3A 2H3A CONECT 1H3A 1 N3A CONECT 2H3A 1 N3A CONECT HN1 1 N1 CONECT H5 1 C5 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 1HT3 2HT3 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 HA 1 CA CONECT H3 1 C3 CONECT H6 1 C6 CONECT HNB 1 NB1 CONECT HB8 1 CT5 CONECT HB7 1 CT6 CONECT HB6 1 CT7 CONECT HB5 1 CT8 CONECT HB4 1 CT9 CONECT HN1 1 N CONECT HB2 1 CB CONECT HB1 1 CB CONECT H 1 N CONECT HD 1 O4 CONECT 1HT3 1 CT3 CONECT 2HT3 1 CT3 CONECT HXT 1 OXT END HET 3TY 40 HETNAM 3TY 3-[(3E)-3-(BENZYLHYDRAZONO)-4-HYDROXY-6-OXOCYCLOHEXA- HETNAM 2 3TY 1,4-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 1H51 2H51 CONECT C54 4 C51 1H54 2H54 3H54 CONECT C11 4 C36 C15 C35 C14 CONECT C15 4 C11 C44 1H15 2H15 CONECT C44 4 C15 N39 1H44 2H44 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 1H23 2H23 3H23 CONECT C22 4 C20 1H22 2H22 3H22 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C14 3 C11 O46 O47 CONECT O47 2 C14 C50 CONECT C50 4 O47 C60 1H50 2H50 CONECT C60 4 C50 1H60 2H60 3H60 CONECT O46 1 C14 CONECT C35 4 C11 C2 1H35 2H35 CONECT C2 3 C35 C6 C5 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 1H54 1 C54 CONECT 2H54 1 C54 CONECT 3H54 1 C54 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT H39 1 N39 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN 1 N CONECT H34 1 O34 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT 1H60 1 C60 CONECT 2H60 1 C60 CONECT 3H60 1 C60 END HET 3UN 65 HETNAM 3UN (4-{4-[(TERT-BUTOXYCARBONYL)AMINO]-2,2- HETNAM 2 3UN BIS(ETHOXYCARBONYL)BUTYL}PHENYL)SULFAMIC ACID FORMUL 3UN C21 H32 N2 O9 S1 RESIDUE 3YP 26 CONECT CAF 4 CAC CAK 1HAF 2HAF CONECT CAC 4 CAF CAD 1HAC 2HAC CONECT CAD 4 CAC CAG 1HAD 2HAD CONECT CAG 4 CAD CAK 1HAG 2HAG CONECT CAK 4 CAF CAG CAH HAK CONECT CAH 4 CAK CAE 1HAH 2HAH CONECT CAE 4 CAH CAJ 1HAE 2HAE CONECT CAJ 3 CAE NAI OAA CONECT OAA 1 CAJ CONECT NAI 3 CAJ OAB HAI CONECT OAB 2 NAI HAB CONECT HAB 1 OAB CONECT HAI 1 NAI CONECT 1HAE 1 CAE CONECT 2HAE 1 CAE CONECT 1HAH 1 CAH CONECT 2HAH 1 CAH CONECT HAK 1 CAK CONECT 1HAG 1 CAG CONECT 2HAG 1 CAG CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 1HAF 1 CAF CONECT 2HAF 1 CAF END HET 3YP 26 HETNAM 3YP 3-CYCLOPENTYL-N-HYDROXYPROPANAMIDE FORMUL 3YP C8 H15 N1 O2 RESIDUE 412 37 CONECT C01 3 C06 C02 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 1H07 2H07 CONECT C08 4 C07 N16 1H08 2H08 CONECT B 3 C04 O13 O10 CONECT O10 2 B C11 CONECT C11 4 O10 C12 C14 H11 CONECT C12 4 C11 O13 1H12 2H12 CONECT O13 2 B C12 CONECT C14 4 C11 O15 1H14 2H14 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 1H19 2H19 CONECT H18 1 N18 CONECT 1H19 1 N19 CONECT 2H19 1 N19 CONECT H16 1 N16 CONECT 1H08 1 C08 CONECT 2H08 1 C08 CONECT 1H07 1 C07 CONECT 2H07 1 C07 CONECT H06 1 C06 CONECT H05 1 C05 CONECT H03 1 C03 CONECT H02 1 C02 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H11 1 C11 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H15 1 O15 END HET 412 37 HETNAM 412 (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL) HETNAM 2 412 PHENETHYL)GUANIDINE FORMUL 412 C12 H18 N3 O3 B1 RESIDUE 413 69 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 1 C1 CONECT N1 3 C1 1H1N 2H1N 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 1H15 2H15 3H15 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 1H16 2H16 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 H8 1 C8 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H29 1 C29 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H40 1 O40 CONECT H3 1 N3 CONECT HA 1 C4 CONECT H6 1 C6 CONECT HB 1 C3 CONECT H7 1 C7 CONECT 1H1N 1 N1 CONECT 2H1N 1 N1 CONECT H14 1 C14 CONECT H10 1 C10 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT H11 1 C11 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H22 1 C22 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 END HET 413 69 HETNAM 413 (S)-[(R)-2-(4-BENZYLOXY-3-METHOXY-PHENYL)-2-(4- HETNAM 2 413 CARBAMIMIDOYL-PHENYLAMINO)-ACETYLAMINO]-PHENYL-ACETIC HETNAM 3 413 ACID FORMUL 413 C31 H29 N4 O5 RESIDUE 418 84 CONECT O6 2 HO6 C24 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 H3 C4 CONECT C4 3 C3 H4 C5 CONECT C5 3 C4 C6 C7 CONECT C6 3 C5 H6 C1 CONECT C1 3 C2 C6 H1 CONECT C7 4 C5 1H7 2H7 C9 CONECT C9 4 C7 H9 N1 C11 CONECT N1 3 C9 HN1 C10 CONECT C10 3 N1 O4 O23 CONECT O4 1 C10 CONECT O23 2 C10 C40 CONECT C40 4 O23 1H40 2H40 C41 CONECT C41 3 C40 H41 C42 CONECT C42 3 C41 1H42 2H42 CONECT C11 3 C9 O8 N2 CONECT O8 1 C11 CONECT N2 3 C11 HN2 C12 CONECT C12 4 N2 1H12 2H12 C13 CONECT C13 4 C12 1H13 2H13 C15 CONECT C15 4 C13 1H15 2H15 C14 CONECT C14 4 C15 1H14 2H14 O1 CONECT O1 2 C14 C32 CONECT C32 3 O1 C33 C37 CONECT C33 3 C32 H33 C34 CONECT C34 3 C33 H34 C35 CONECT C35 3 C34 H35 C36 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 1H39 2H39 3H39 CONECT C26 3 N4 C27 C25 CONECT C27 3 C26 H27 C28 CONECT C28 3 C27 H28 C29 CONECT C29 3 C28 H29 C30 CONECT C30 3 C29 H30 C25 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT H9 1 C9 CONECT HN1 1 N1 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT HN2 1 N2 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H13 1 O13 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 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- HETSYN 3 418 BUTYLOXY-(6-HYDROXY-BENZOIC ACID METHYL ESTER) HETNAM 418 2-{4-[2-(S)-ALLYLOXYCARBONYLAMINO-3-{4-[(2-CARBOXY- HETNAM 2 418 PHENYL)-OXALYL-AMINO]-PHENYL}-PROPIONYLAMINO]-BUTOXY}- HETNAM 3 418 6-HYDROXY-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 C25 C10 CONECT C10 3 C1 C9 H10 CONECT C11 3 C4 N12 N13 CONECT N12 3 C11 1H12 2H12 CONECT N13 2 C11 H13 CONECT N14 3 C7 C15 H14 CONECT C15 3 N14 O17 C16 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 O24 C22 CONECT C22 3 C16 C21 C23 CONECT C23 4 C22 1H23 2H23 3H23 CONECT O24 2 C21 H24 CONECT C25 3 C9 O27 O26 CONECT O26 1 C25 CONECT O27 2 C25 C28 CONECT C28 4 O27 1H28 2H28 3H28 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT H8 1 C8 CONECT H14 1 N14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H24 1 O24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H10 1 C10 CONECT 1H12 1 N12 CONECT 2H12 1 N12 CONECT H13 1 N13 END HET 421 47 HETSYN 421 METHYL 6-[AMINO(IMINO)METHYL]-4-[(3-HYDROXY-2- HETSYN 2 421 METHYLBENZOYL)AMINO]-2-NAPHTHOATE HETNAM 421 6-CARBAMIMIDOYL-4-(3-HYDROXY-2-METHYL-BENZOYLAMINO)- HETNAM 2 421 NAPHTHALENE-2-CARBOXYLIC ACID METHYL ESTER FORMUL 421 C21 H19 N3 O4 RESIDUE 426 51 CONECT N18 2 H18 C17 CONECT C17 3 N18 N19 C4 CONECT N19 3 C17 1H19 2H19 CONECT C4 3 C17 C5 C3 CONECT C5 3 C4 H5 C6 CONECT C6 3 C5 C10 C1 CONECT C10 3 C6 H10 C11 CONECT C11 3 C10 H11 C12 CONECT C12 3 C11 C13 C20 CONECT C13 3 C12 H13 C1 CONECT C1 3 C6 C13 C2 CONECT C2 3 C1 H2 C3 CONECT C3 3 C4 C2 H3 CONECT C20 3 C12 O23 N21 CONECT O23 1 C20 CONECT N21 3 C20 H21 C22 CONECT C22 3 N21 C28 C24 CONECT C28 3 C22 H28 C27 CONECT C27 3 C28 H27 C26 CONECT C26 3 C27 H26 C25 CONECT C25 3 C26 O33 C24 CONECT O33 2 C25 C34 CONECT C34 4 O33 H34 C38 C35 CONECT C38 4 C34 1H38 2H38 C37 CONECT C37 4 C38 1H37 2H37 C36 CONECT C36 4 C37 1H36 2H36 C35 CONECT C35 4 C34 C36 1H35 2H35 CONECT C24 3 C22 C25 H24 CONECT H18 1 N18 CONECT 1H19 1 N19 CONECT 2H19 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 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT H24 1 C24 END HET 426 51 HETSYN 426 6-[N-(3-CYCLOPENTYLOXYPHENYL)CARBAMYL]-2- HETSYN 2 426 NAPHTHALENECARBOXAMIDINE HETNAM 426 6-[(Z)-AMINO(IMINO)METHYL]-N-[3-(CYCLOPENTYLOXY) HETNAM 2 426 PHENYL]-2-NAPHTHAMIDE FORMUL 426 C23 H23 N3 O2 RESIDUE 427 31 CONECT C01 3 C06 C02 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 O13 O10 CONECT O10 2 B C11 CONECT C11 4 O10 C12 C14 H11 CONECT C12 4 C11 O13 1H12 2H12 CONECT O13 2 B C12 CONECT C14 4 C11 O15 1H14 2H14 CONECT O15 2 C14 H15 CONECT N16 2 C08 H16 CONECT N17 3 C08 1H17 2H17 CONECT H16 1 N16 CONECT 1H17 1 N17 CONECT 2H17 1 N17 CONECT H07 1 N07 CONECT H06 1 C06 CONECT H05 1 C05 CONECT H03 1 C03 CONECT H02 1 C02 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H11 1 C11 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H15 1 O15 END HET 427 31 HETNAM 427 (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL) HETNAM 2 427 PHENYL)GUANIDINE FORMUL 427 C10 H14 N3 O3 B1 RESIDUE 429 67 CONECT C1 3 C6 C2 O2 CONECT C2 3 C1 O5 C3 CONECT C3 3 C2 H3 C4 CONECT C4 3 C3 H4 C5 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT O5 2 C2 C8 CONECT C9 4 C7 H9 N1 C11 CONECT N1 3 C9 HN1 C10 CONECT C10 3 N1 O4 C23 CONECT C11 3 C9 O8 N2 CONECT N2 3 C11 HN2 C12 CONECT C12 4 N2 1H12 2H12 C13 CONECT C13 4 C12 1H13 2H13 C15 CONECT C14 4 C15 1H14 2H14 O1 CONECT C15 4 C13 C14 1H15 2H15 CONECT O1 2 C14 C32 CONECT O4 1 C10 CONECT C23 4 C10 1H23 2H23 3H23 CONECT C8 4 O5 C24 1H8 2H8 CONECT O8 1 C11 CONECT C7 4 C5 C9 1H7 2H7 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 H33 C34 CONECT C34 3 C33 H34 C35 CONECT C35 3 C34 H35 C36 CONECT C36 3 C35 O13 C37 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 1H39 2H39 3H39 CONECT O13 2 C36 H13 CONECT O2 2 C1 HO2 CONECT HO6 1 O6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H9 1 C9 CONECT HN1 1 N1 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT HN2 1 N2 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H13 1 O13 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 END HET 429 67 HETSYN 429 COMPOUND 20 HETNAM 429 2-{4-[2-ACETYLAMINO-3-(4-CARBOXYMETHOXY-3-HYDROXY- HETNAM 2 429 PHENYL)-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID HETNAM 3 429 METHYL ESTER FORMUL 429 C25 H30 N2 O10 RESIDUE 42B 17 CONECT N1 3 C6 1H1N 2H1N 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 1H5C 2H5C CONECT C6 4 N1 C5 1H6C 2H6C CONECT O31 2 C3 HO' CONECT 1H1N 1 N1 CONECT 2H1N 1 N1 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT H4 1 C4 CONECT HA 1 O4 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 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 1HOB CONECT C1D 4 C1A C1X C1Y O1E CONECT C1X 4 C1D 1H1X 2H1X 3H1X CONECT C1Y 4 C1D 1H1Y 2H1Y 3H1Y CONECT O1E 2 C1D C1F CONECT C1F 3 O1E C1G C1H CONECT C1G 3 C1F C1I 1H1G CONECT C1I 3 C1G C1K 1H1I CONECT C1K 3 C1I C1J C1L CONECT C1J 3 C1K C1H 1H1J CONECT C1H 3 C1F C1J 1H1H CONECT C1L 4 C1K C1M 1H1L 2H1L CONECT C1M 4 C1L C1N 1H1M 2H1M CONECT C1N 4 C1M N2B 1H1N 2H1N CONECT N2B 3 C1N C2C C2A CONECT C2C 4 N2B C2D 1H2C 2H2C CONECT C2A 3 N2B O2A N3A CONECT O2A 1 C2A CONECT N3A 3 C2A C3B 1HN3 CONECT C3B 3 N3A C3C C3D CONECT C3C 3 C3B C3E 1H3C CONECT C3E 3 C3C C3G 1H3E CONECT C3G 3 C3E C3F 1H3G 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 1H2D 2H2D CONECT C2E 3 C2D C2F C2G CONECT C2F 3 C2E CL2F C2H CONECT CL2F 1 C2F CONECT C2H 3 C2F C2J 1H2H CONECT C2J 3 C2H C2I 1H2J CONECT C2I 3 C2J C2G 1H2I CONECT C2G 3 C2E C2I F2G CONECT F2G 1 C2G CONECT 1HOB 1 O1B CONECT 1H1Y 1 C1Y CONECT 2H1Y 1 C1Y CONECT 3H1Y 1 C1Y CONECT 1H1X 1 C1X CONECT 2H1X 1 C1X CONECT 3H1X 1 C1X CONECT 1H1H 1 C1H CONECT 1H1J 1 C1J CONECT 1H1G 1 C1G CONECT 1H1I 1 C1I CONECT 1H1L 1 C1L CONECT 2H1L 1 C1L CONECT 1H1M 1 C1M CONECT 2H1M 1 C1M CONECT 1H1N 1 C1N CONECT 2H1N 1 C1N CONECT 1H2C 1 C2C CONECT 2H2C 1 C2C CONECT 1H2D 1 C2D CONECT 2H2D 1 C2D CONECT 1H2I 1 C2I CONECT 1H2J 1 C2J CONECT 1H2H 1 C2H CONECT 1H3G 1 C3G CONECT 1H3E 1 C3E CONECT 1H3C 1 C3C CONECT 1HN3 1 N3A END HET 433 66 HETSYN 433 GW2433 HETNAM 433 2-(4-{3-[1-[2-(2-CHLORO-6-FLUORO-PHENYL)-ETHYL]-3-(2, HETNAM 2 433 3-DICHLORO-PHENYL)-UREIDO]-PROPYL}-PHENOXY)-2-METHYL- HETNAM 3 433 PROPIONIC ACID FORMUL 433 C28 H28 N2 O4 CL3 F1 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 1H3 2H3 3H3 CONECT CL1 1 C51 CONECT CL2 1 C53 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H49 1 C49 CONECT H55 1 C55 CONECT H57 1 C57 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 H26 1 O26 END HET 434 60 HETSYN 434 BILH 434 HETNAM 434 SPIRO[3-CARBOXY-4-{(4-[1,2,3]THIADIAZOL-4-YL-PHENYL)- HETNAM 2 434 AMINO-CARBONYL} -5-[3,4-DICHLORO-PHENYL]- HETNAM 3 434 TETRAHYDROFURAN-2,2'-5-METHYL-INDAN-1,3-DIONE] FORMUL 434 C29 H19 N3 O6 CL2 S1 RESIDUE 43A 41 CONECT C1 3 C6 C2 O7 CONECT C2 3 C1 O8 C3 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 1H9 2H9 3H9 CONECT C10 3 C4 C15 C11 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 O19 C18 CONECT C18 3 C13 C17 C20 CONECT O19 1 C17 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 C25 N22 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 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H16 1 N16 CONECT H20 1 C20 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 N22 END HET 43A 41 HETNAM 43A (3Z)-6-(4-HYDROXY-3-METHOXYPHENYL)-3-(1H-PYRROL-2- HETNAM 2 43A YLMETHYLENE)-1,3-DIHYDRO-2H-INDOL-2-ONE FORMUL 43A C20 H16 N2 O3 RESIDUE 43B 78 CONECT C8 4 C9 HD1 HD2 C4 CONECT C9 4 C8 C10 HE1 HE2 CONECT C10 3 C9 S11 N14 CONECT S11 2 C10 C12 CONECT C12 3 S11 C18 C13 CONECT C13 3 C12 N14 C15 CONECT N14 2 C10 C13 CONECT C15 3 C13 C16 HF CONECT C16 3 C15 C19 C17 CONECT C17 3 C16 HG C18 CONECT C18 3 C12 C17 HH CONECT C19 3 C16 C24 C20 CONECT C20 3 C19 HI1 C21 CONECT C21 3 C20 C22 HJ1 CONECT C22 3 C21 C25 C23 CONECT C23 3 C22 HJ2 C24 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 N40 C35 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 H40 C41 CONECT C41 4 N40 HN1 HN2 C42 CONECT C42 4 C41 HO1 HO2 S43 CONECT S43 2 C42 C44 CONECT C44 3 S43 C49 C45 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 C6 HA C2 CONECT C2 3 C1 HB1 C3 CONECT C3 3 C2 C4 HC1 CONECT C4 3 C8 C3 C5 CONECT C5 3 C4 HC2 C6 CONECT C6 3 C1 C5 HB2 CONECT H40 1 N40 CONECT HK 1 C32 CONECT HM 1 C36 CONECT HL 1 C35 CONECT H26 1 N26 CONECT HJ2 1 C23 CONECT HI2 1 C24 CONECT HI1 1 C20 CONECT HJ1 1 C21 CONECT HG 1 C17 CONECT HH 1 C18 CONECT HF 1 C15 CONECT HE1 1 C9 CONECT HE2 1 C9 CONECT HD1 1 C8 CONECT HD2 1 C8 CONECT HC2 1 C5 CONECT HB2 1 C6 CONECT HA 1 C1 CONECT HB1 1 C2 CONECT HC1 1 C3 CONECT HN1 1 C41 CONECT HN2 1 C41 CONECT HO1 1 C42 CONECT HO2 1 C42 CONECT HP2 1 C49 CONECT HQ2 1 C48 CONECT HR 1 C47 CONECT HQ1 1 C46 CONECT HP1 1 C45 END HET 43B 78 HETNAM 43B 3-NITRO-N-{4-[2-(2-PHENYLETHYL)-1,3-BENZOTHIAZOL-5-YL] HETNAM 2 43B BENZOYL}-4-{[2-(PHENYLSULFANYL)ETHYL]AMINO} HETNAM 3 43B BENZENESULFONAMIDE FORMUL 43B C36 H30 N4 O5 S3 RESIDUE 43P 34 CONECT OAQ 2 HAQ CAF CONECT CAF 3 OAQ CAC CAJ CONECT CAJ 3 CAF CAL HAJ CONECT CAL 3 CAJ CAM OAR CONECT OAR 2 CAL HAR CONECT CAM 3 CAL CAG CAS CONECT CAS 4 CAM 1HAS 2HAS CAT CONECT CAT 4 CAS 1HAT 2HAT 3HAT 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 HAI CAK CONECT CAK 3 NAI HAK CAA CONECT CAA 3 CAB CAK CAD CONECT CAD 3 CAA CAP NAH CONECT CAP 3 CAD HAP NAN CONECT NAN 3 CAP HAN CAO CONECT CAO 3 NAN HAO NAH CONECT NAH 2 CAD CAO CONECT HAQ 1 OAQ CONECT HAG 1 CAG CONECT HAR 1 OAR CONECT HAJ 1 CAJ CONECT 1HAS 1 CAS CONECT 2HAS 1 CAS CONECT 1HAT 1 CAT CONECT 2HAT 1 CAT CONECT 3HAT 1 CAT 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)- HETNAM 2 43P 1H-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 1H7 2H7 CONECT C5 3 C7 C4 C6 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 O4 C1 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 O C15 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 1H29 2H29 CONECT C30 4 C29 C31 1H30 2H30 CONECT C31 3 C30 C32 C36 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT H4 1 C4 CONECT H12 1 C12 CONECT HO 1 O CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HO1 1 O1 CONECT H28 1 N28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H6 1 C6 END HET 442 54 HETSYN 442 [3,5-DIBROMO-4-(4-HYDROXY-3-PHENETHYLCARBAMOYL- HETSYN 2 442 PHENOXY)-PHENYL]-ACETIC ACID HETNAM 442 2-[3,5-DIBROMO-4-(4-HYDROXY-3-{HYDROXY[(2-PHENYLETHYL) HETNAM 2 442 AMINO]METHYL}PHENOXY)PHENYL]ETHANE-1,1-DIOL FORMUL 442 C23 H23 N1 O5 BR2 RESIDUE 444 43 CONECT O13 1 S12 CONECT S12 4 O13 N15 O14 C01 CONECT O14 1 S12 CONECT C01 3 S12 C06 C02 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 C23 C16 CONECT C16 4 N15 1H16 2H16 C19 CONECT C19 4 C16 F22 F21 F20 CONECT F22 1 C19 CONECT F21 1 C19 CONECT F20 1 C19 CONECT C23 3 N15 C28 C24 CONECT C24 3 C23 H24 C25 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 O42 C34 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 H42 1 O42 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H24 1 C24 CONECT H25 1 C25 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H06 1 C06 CONECT H05 1 C05 CONECT H04 1 C04 CONECT H03 1 C03 CONECT H02 1 C02 END HET 444 43 HETNAM 444 N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1- HETNAM 2 444 HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL} HETNAM 3 444 BENZENESULFONAMIDE FORMUL 444 C17 H12 N1 O3 F9 S1 RESIDUE 44B 30 CONECT F35 1 C34 CONECT C34 4 F35 C33 F37 F36 CONECT F37 1 C34 CONECT F36 1 C34 CONECT C33 4 C34 O42 C26 C38 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 C25 C27 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C23 H28 CONECT C25 3 C26 H25 C24 CONECT C24 3 C25 H24 C23 CONECT C23 3 C28 C24 N15 CONECT N15 3 C23 H15 C16 CONECT C16 4 N15 1H16 2H16 C19 CONECT C19 4 C16 F22 F21 F20 CONECT F22 1 C19 CONECT F21 1 C19 CONECT F20 1 C19 CONECT H42 1 O42 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H15 1 N15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H28 1 C28 CONECT H27 1 C27 END HET 44B 30 HETNAM 44B 1,1,1,3,3,3-HEXAFLUORO-2-{4-[(2,2,2-TRIFLUOROETHYL) HETNAM 2 44B AMINO]PHENYL}PROPAN-2-OL FORMUL 44B C11 H8 N1 O1 F9 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 C12 C8 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 1H17 2H17 CONECT C18 4 C17 C20 1H18 2H18 CONECT C19 4 C20 O21 1H19 2H19 CONECT C20 4 C18 C19 1H20 2H20 CONECT O21 2 C19 C22 CONECT C22 3 O21 C27 C23 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 H14 1 O14 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H8 1 C8 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H23 1 C23 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'- HETNAM 2 44C BIPHENYL-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 1HC8 2HC8 CONECT C9 4 C8 C10 C13 O9 CONECT C10 4 C9 C19 1H10 2H10 CONECT C11 3 C18 C19 O11 CONECT C12 3 C15 C18 O12 CONECT C13 3 C9 C14 O13 CONECT C14 4 C13 O14 1H14 2H14 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 C1* CONECT O9 2 C9 HO9 CONECT O11 2 C11 H11 CONECT O12 1 C12 CONECT O13 1 C13 CONECT O14 2 C14 H14 CONECT C1* 4 O7 C2* O5* H1* CONECT C2* 4 C1* C3* 1H2* 2H2* 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* 1H6* 2H6* 3H6* CONECT O3* 2 C3* OH3* CONECT O4* 2 C4* C1' CONECT O5* 2 C1* C5* CONECT C1' 4 O4* C2' O5' H1' CONECT C2' 4 C1' C3' 1H2' 2H2' 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' 1H6' 2H6' 3H6' CONECT O4' 2 C4' OH4' CONECT O5' 2 C1' C5' CONECT N3' 3 C3' 1H3' 2H3' CONECT H14 1 O14 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT HO9 1 O9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT H11 1 O11 CONECT HC7 1 C7 CONECT HO6 1 O6 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT OH3* 1 O3* CONECT H4* 1 C4* CONECT H5* 1 C5* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT 3H6* 1 C6* CONECT H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 3H6' 1 C6' CONECT OH4' 1 O4' CONECT 1H3' 1 N3' CONECT 2H3' 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- HETNAM 2 44D YLOXY)-4-HYDROXY-6-METHYL-TETRAHYDRO-PYRAN-2-YLOXY]-6, HETNAM 3 44D 9,11-TRIHYDROXY-9-(2-HYDROXY-ACETYL)-7,8,9,10- HETNAM 4 44D TETRAHYDRO-NAPHTHACENE-5,12-DIONE FORMUL 44D C32 H37 N1 O13 RESIDUE 450 78 CONECT C1 4 N2 N7 O1 H1 CONECT O1 2 C1 HO1 CONECT N2 3 C1 C2 C3 CONECT C2 4 N2 C20 1H2 2H2 CONECT C3 4 N2 C4 C31 H3 CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 N7 C61 H6 CONECT N7 3 C1 C6 C7 CONECT C7 4 N7 C70 1H7 2H7 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 C29 N29 CONECT N29 3 C28 1HN2 2HN2 CONECT C29 3 C20 C28 H29 CONECT C31 4 C3 C32 1H31 2H31 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 1H61 2H61 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 C77 N79 CONECT N79 3 C72 1HN7 2HN7 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 1H2 1 C2 CONECT 2H2 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT 1HN2 1 N29 CONECT 2HN2 1 N29 CONECT H29 1 C29 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT 1H61 1 C61 CONECT 2H61 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 1HN7 1 N79 CONECT 2HN7 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- HETNAM 2 450 BIS(HYDROXY)-1,3-BIS([3-AMINO)PHENYL]METHYL-4,7- HETNAM 3 450 BIA(PHENYLMETHYL)-2H-1,3-DIAZEPINONE FORMUL 450 C33 H38 N4 O3 RESIDUE 458 39 CONECT CAK 4 CAL CAJ 1HAK 2HAK CONECT CAJ 4 CAK CAO CAI HAJ CONECT CAO 3 CAJ CAQ CAR CONECT CAR 4 CAO 1HAR 2HAR 3HAR CONECT CAQ 3 CAO CAP HAQ CONECT CAP 4 CAQ CAL 1HAP 2HAP CONECT CAL 4 CAK CAP CAT CAM CONECT CAT 4 CAL OAU 1HAT 2HAT CONECT OAU 2 CAT HAU CONECT CAM 4 CAL OAH 1HAM 2HAM CONECT OAH 2 CAM CAI CONECT CAI 4 CAJ OAH CAD HAI CONECT CAD 3 CAI CAE CAC CONECT CAC 3 CAD CAB HAC CONECT CAB 3 CAC CAA HAB CONECT CAA 3 CAB CAF OAG CONECT OAG 2 CAA HAG CONECT CAF 3 CAA CAE HAF CONECT CAE 3 CAD CAF HAE CONECT 1HAK 1 CAK CONECT 2HAK 1 CAK CONECT HAJ 1 CAJ CONECT 1HAR 1 CAR CONECT 2HAR 1 CAR CONECT 3HAR 1 CAR CONECT HAQ 1 CAQ CONECT 1HAP 1 CAP CONECT 2HAP 1 CAP CONECT 1HAT 1 CAT CONECT 2HAT 1 CAT CONECT HAU 1 OAU CONECT 1HAM 1 CAM CONECT 2HAM 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- HETNAM 2 458 OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL FORMUL 458 C16 H20 O3 RESIDUE 459 44 CONECT CAT 4 CAK 1HAT 2HAT 3HAT CONECT CAK 4 CAT CAJ CAL HAK CONECT CAJ 4 CAK CAI CAN HAJ CONECT CAN 4 CAJ CAQ CAP HAN CONECT CAQ 4 CAN 1HAQ 2HAQ 3HAQ CONECT CAP 4 CAN CAO 1HAP 2HAP CONECT CAO 4 CAP CAL 1HAO 2HAO CONECT CAL 4 CAK CAO CAR CAM CONECT CAR 4 CAL OAS 1HAR 2HAR CONECT OAS 2 CAR HAS CONECT CAM 4 CAL OAH 1HAM 2HAM CONECT OAH 2 CAM CAI CONECT CAI 4 CAJ OAH CAD HAI CONECT CAD 3 CAI CAE CAC CONECT CAC 3 CAD CAB HAC CONECT CAB 3 CAC CAA HAB CONECT CAA 3 CAB CAF OAG CONECT OAG 2 CAA HAG CONECT CAF 3 CAA CAE HAF CONECT CAE 3 CAD CAF HAE CONECT 1HAQ 1 CAQ CONECT 2HAQ 1 CAQ CONECT 3HAQ 1 CAQ CONECT HAN 1 CAN CONECT 1HAP 1 CAP CONECT 2HAP 1 CAP CONECT 1HAO 1 CAO CONECT 2HAO 1 CAO CONECT 1HAR 1 CAR CONECT 2HAR 1 CAR CONECT HAS 1 OAS CONECT 1HAM 1 CAM CONECT 2HAM 1 CAM CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT 1HAT 1 CAT CONECT 2HAT 1 CAT CONECT 3HAT 1 CAT CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 OAG CONECT HAB 1 CAB CONECT HAC 1 CAC END HET 459 44 HETNAM 459 4-[(1S,2S,5S,9R)-5-(HYDROXYMETHYL)-8,9-DIMETHYL-3- HETNAM 2 459 OXABICYCLO[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 H34 C14 CONECT C14 3 C13 H33 C15 CONECT C15 3 C14 H36 C16 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 H37 C21 CONECT C21 4 N20 H38 H39 C22 CONECT C22 3 C21 C29 C23 CONECT C23 3 C22 C24 H42 CONECT C24 3 C23 C26 CL1 CONECT CL1 1 C24 CONECT C26 3 C24 C27 H41 CONECT C27 3 C26 C29 CL2 CONECT CL2 1 C27 CONECT C29 3 C22 C27 H40 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 H40 1 C29 CONECT H41 1 C26 CONECT H42 1 C23 CONECT H30 1 N1 CONECT H31 1 N1 END HET 45P 42 HETNAM 45P 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN- HETNAM 2 45P 2-YL)-N-(3,5-DICHLOROBENZYL)-BENZAMIDE FORMUL 45P C18 H13 N7 O2 CL2 RESIDUE 460 37 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 3 C1 N7 C3 CONECT C3 3 C2 H3 C4 CONECT C4 3 C3 H4 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C8 N7 CONECT N7 2 C2 C6 CONECT C8 3 C6 C13 N9 CONECT N9 3 C8 HN9 N10 CONECT N10 3 N9 H10 C12 CONECT C12 4 N10 1H12 2H12 C13 CONECT C13 3 C8 C12 C14 CONECT C14 3 C13 N23 C15 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 HN9 1 N9 CONECT H10 1 N10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 END HET 460 37 HETSYN 460 NAPHTHYRIDINE INHIBITOR HETNAM 460 2-[5-(6-METHYLPYRIDIN-2-YL)-2,3-DIHYDRO-1H-PYRAZOL-4- HETNAM 2 460 YL]-1,5-NAPHTHYRIDINE FORMUL 460 C17 H15 N5 RESIDUE 468 46 CONECT C1 4 C6 H8 H1 C2 CONECT C2 4 C1 C3 H2 H10 CONECT C3 4 C2 N11 H3 C4 CONECT C4 4 C3 1H4 2H4 C5 CONECT C5 4 C4 H4 H5 C6 CONECT C6 4 C1 C5 H7 H6 CONECT C7 3 N11 O15 C8 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C12 H9 C10 CONECT C10 4 C9 1H10 2H10 N11 CONECT N11 3 C3 C7 C10 CONECT C12 3 C9 N13 O14 CONECT N13 3 C12 HN13 C15 CONECT O14 1 C12 CONECT O15 1 C7 CONECT C15 3 N13 C16 C20 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 1H23 2H23 3H23 CONECT CL1 1 C17 CONECT HN13 1 N13 CONECT H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 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 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 END HET 468 46 HETNAM 468 (3S)-N-(3-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5- HETNAM 2 468 OXOPYRROLIDINE-3-CARBOXAMIDE FORMUL 468 C18 H23 N2 O2 CL1 RESIDUE 46D 51 CONECT O6A 2 H6A C6 CONECT C6 3 O6A O6B C5 CONECT O6B 1 C6 CONECT C5 4 C6 H5 O5 C4 CONECT O5 2 C5 C1 CONECT C1 4 O5 H1 O1 C2 CONECT C2 4 C1 H2 O2 C3 CONECT O2 2 C2 HO2 CONECT C3 4 C2 H3 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 H4 OP1 CONECT OP1 2 C4 CP1 CONECT CP1 4 OP1 HP1 OP5 CP2 CONECT OP5 2 CP1 CP5 CONECT CP5 4 OP5 HP5 CP6 CP4 CONECT CP6 4 CP5 1HP6 2HP6 OP6 CONECT OP6 2 CP6 CP7 CONECT CP7 4 OP6 OP4 CP9 CP8 CONECT CP9 3 CP7 OP7 OP8 CONECT OP7 1 CP9 CONECT OP8 2 CP9 HP8 CONECT CP8 4 CP7 1HP8 2HP8 3HP8 CONECT OP4 2 CP7 CP4 CONECT CP4 4 CP5 OP4 HP4 CP3 CONECT CP3 4 CP4 HP3 OP3 CP2 CONECT OP3 2 CP3 H6 CONECT CP2 4 CP1 CP3 HP2 OP2 CONECT OP2 2 CP2 H7 CONECT O1 2 C1 HO1 CONECT H6A 1 O6A 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 HP1 1 CP1 CONECT HP5 1 CP5 CONECT 1HP6 1 CP6 CONECT 2HP6 1 CP6 CONECT HP4 1 CP4 CONECT HP3 1 CP3 CONECT H6 1 OP3 CONECT HP2 1 CP2 CONECT H7 1 OP2 CONECT HP8 1 OP8 CONECT 1HP8 1 CP8 CONECT 2HP8 1 CP8 CONECT 3HP8 1 CP8 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, HETNAM 2 46D 5,6-TRIHYDROXY-2H-PYRAN-2-YLOXY)-HEXAHYDRO-6,7- HETNAM 3 46D DIHYDROXY-2-METHYLPYRANO[3,2-D][1,3]DIOXINE-2- HETNAM 4 46D CARBOXYLIC ACID) FORMUL 46D C15 H22 O14 RESIDUE 46M 31 CONECT O3 2 C3 HO3 CONECT C3 4 O3 C2 H3 C4 CONECT C4 4 C3 C5 H4 O4 CONECT O4 2 C4 C7 CONECT C7 4 O4 C9 O6 C8 CONECT C9 3 C7 O7 O8 CONECT O7 2 C9 HO7 CONECT O8 1 C9 CONECT C8 4 C7 1H8 2H8 3H8 CONECT O6 2 C7 C6 CONECT C6 4 O6 1H6 2H6 C5 CONECT C5 4 C4 C6 H5 O5 CONECT O5 2 C5 C1 CONECT C1 4 O5 H1 O1 C2 CONECT O1 2 C1 HO1 CONECT C2 4 C3 C1 H2 O2 CONECT O2 2 C2 HO2 CONECT HO7 1 O7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 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 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 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- HETNAM 2 46M METHYLPYRANO[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 1HB 2HB 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 1H1B 2H1B 3HIB 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 1H3E 2H3E 3H3E 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 1H3A 2H3A CONECT C3B 4 C3C C3A 1H3B 2H3B CONECT C4A 4 CA N4B 1H4A 2H4A CONECT N4B 3 C4A C4C HN4B CONECT C4C 3 N4B O4C C4D CONECT O4C 1 C4C CONECT C4D 4 C4C C4E 1H4D 2H4D CONECT C4E 4 C4D 1H4E 2H4E 3H4E CONECT HC3M 1 C3M CONECT HC3L 1 C3L CONECT HC3J 1 C3J CONECT HC3K 1 C3K CONECT HC3N 1 C3N CONECT 1H3B 1 C3B CONECT 2H3B 1 C3B CONECT 1H3A 1 C3A CONECT 2H3A 1 C3A CONECT 1H3E 1 C3E CONECT 2H3E 1 C3E CONECT 3H3E 1 C3E CONECT HCE1 1 CE1 CONECT HCD1 1 CD1 CONECT HCE2 1 CE2 CONECT HCD2 1 CD2 CONECT HC1J 1 C1J CONECT HC1I 1 C1I CONECT HC1L 1 C1L CONECT HC1M 1 C1M CONECT HC1F 1 C1F CONECT 1H1B 1 C1B CONECT 2H1B 1 C1B CONECT 3HIB 1 C1B CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 1H4E 1 C4E CONECT 2H4E 1 C4E CONECT 3H4E 1 C4E CONECT 1H4D 1 C4D CONECT 2H4D 1 C4D CONECT HCA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HN4B 1 N4B CONECT HN 1 N 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- HETNAM 3 471 1,3-OXAZOL-4-YL)ETHOXY]PHENYL}PROPYL)PROPANAMIDE FORMUL 471 C35 H36 N3 O4 F3 RESIDUE 478 70 CONECT C1 4 C4 O6 1H1 2H1 CONECT C2 4 C4 C25 1H2 2H2 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 1H7 2H7 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 1H14 2H14 CONECT C15 4 C16 N2 1H15 2H15 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 1H23 2H23 3H23 CONECT C24 4 C16 1H24 2H24 3H24 CONECT C25 4 C2 O6 1H25 2H25 CONECT N1 3 C3 C5 HN1 CONECT N2 3 C14 C15 S1 CONECT N3 3 C20 1HN3 2HN3 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT HN1 1 N1 CONECT 1HN3 1 N3 CONECT 2HN3 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 HETNAM 3 478 ESTER 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 1H8 2H8 CONECT C9 4 C8 N10 C11 H9 CONECT N10 3 C9 1H10 2H10 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 1H27 2H27 3H27 CONECT H1 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H9 1 C9 CONECT 1H10 1 N10 CONECT 2H10 1 N10 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H16 1 O16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H24 1 O24 CONECT H20 1 C20 CONECT H25 1 O25 CONECT H21 1 C21 CONECT H26 1 O26 CONECT H2 1 C22 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 END HET 485 51 HETSYN 485 SB-284485 HETNAM 485 [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]- (3,4,5- HETNAM 2 485 TRIHYDROXY-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 1HC1 2HC1 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C7 C5 CONECT C7 4 C4 C8 1HC7 2HC7 CONECT C5 3 C4 C6 C10 CONECT C6 4 C1 C5 1HC6 2HC6 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 1H29 2H29 3H29 CONECT C28 4 N27 1H28 2H28 3H28 CONECT C25 3 C24 C26 HC25 CONECT C26 3 C18 C25 HC26 CONECT C13 4 C14 C12 1H13 2H13 CONECT C12 4 C13 C19 C17 C11 CONECT C19 4 C12 1H19 2H19 3H19 CONECT C17 4 C12 C31 O3 C16 CONECT C31 2 C17 C30 CONECT C30 2 C31 C32 CONECT C32 4 C30 1H32 2H32 3H32 CONECT O3 2 C17 HO3 CONECT C16 4 C17 C15 1H16 2H16 CONECT C15 4 C16 C11 1H15 2H15 CONECT C11 4 C12 C15 C9 HC11 CONECT C9 4 C10 C11 C8 HC9 CONECT C8 4 C7 C9 1HC8 2HC8 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT HC3 1 C3 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT HC9 1 C9 CONECT HC11 1 C11 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT HC14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT HC22 1 C22 CONECT HC23 1 C23 CONECT HC25 1 C25 CONECT HC26 1 C26 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT HO3 1 O3 END HET 486 67 HETSYN 486 RU-486, MIFEPRISTONE HETNAM 486 11-(4-DIMETHYLAMINO-PHENYL)-17-HYDROXY-13-METHYL-17- HETNAM 2 486 PROP-1-YNYL-1,2,6,7,8,11,12,13,14,15,16,17-DODEC HETNAM 3 486 AHYDRO-CYCLOPENTA[A]PHENANTHREN-3-ONE FORMUL 486 C29 H35 N1 O2 RESIDUE 493 81 CONECT C1 3 H1 C6 C2 CONECT C2 3 C1 H2 C3 CONECT C3 3 C2 O28 C4 CONECT C4 3 C3 C5 P71 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C9 CONECT C7 4 O28 C8 1H7 2H7 CONECT C8 3 C7 O79 O80 CONECT C9 4 C6 1H9 2H9 C10 CONECT C10 4 C9 N13 H10 C11 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 1H15 2H15 3H15 CONECT O16 1 C14 CONECT O17 1 C11 CONECT C18 4 N12 C24 C19 H18 CONECT C19 4 C18 1H19 2H19 C20 CONECT C20 4 C19 1H20 2H20 C21 CONECT C21 4 C20 1H21 2H21 C22 CONECT C22 4 C21 1H22 2H22 N23 CONECT N23 3 C22 C24 C25 CONECT C24 3 C18 N23 O27 CONECT C25 4 N23 1H25 2H25 C26 CONECT C26 3 C25 C53 C49 CONECT O27 1 C24 CONECT O28 2 C3 C7 CONECT C49 3 C26 H49 C50 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 C63 C59 CONECT C59 3 C58 H59 C60 CONECT C60 3 C59 H60 C61 CONECT C61 3 C60 H61 C62 CONECT C62 3 C61 H62 C63 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 H63 1 C63 CONECT H62 1 C62 CONECT H61 1 C61 CONECT H60 1 C60 CONECT H59 1 C59 CONECT H50 1 C50 CONECT H49 1 C49 CONECT H53 1 C53 CONECT H52 1 C52 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H18 1 C18 CONECT H10 1 C10 CONECT H12 1 N12 CONECT H13 1 N13 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H1 1 C1 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H79 1 O79 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT H72 1 O72 CONECT H74 1 O74 END HET 493 81 HETSYN 493 RU85493 HETNAM 493 {4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO- HETNAM 2 493 AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-PHOSPHONO-PHENOXY}- HETNAM 3 493 ACETIC ACID FORMUL 493 C32 H36 N3 O9 P1 RESIDUE 497 52 CONECT C47 4 C45 1H47 2H47 3H47 CONECT C45 4 C47 C39 1H45 2H45 CONECT C39 4 C45 C38 C27 H39 CONECT C38 4 C39 N37 1H38 2H38 CONECT N37 3 C38 C36 H37 CONECT C36 4 N37 C26 1H36 2H36 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 1H18 2H18 CONECT N19 2 C17 H19 CONECT C24 3 C22 C25 H24 CONECT C25 3 C26 C24 H25 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 3H47 1 C47 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT H39 1 C39 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT H37 1 N37 CONECT 1H36 1 C36 CONECT 2H36 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 1H18 1 N18 CONECT 2H18 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) HETSYN 2 497 CARBAMYL]-2-NAPHTHALENECARBOXAMIDINE HETNAM 497 6-[AMINO(IMINO)METHYL]-N-[(4R)-4-ETHYL-1,2,3,4- HETNAM 2 497 TETRAHYDROISOQUINOLIN-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 N4 C5 H4 CONECT C5 4 C4 N5 C6 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 1H9 2H9 CONECT C10 3 N5 C11 O10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT N5 3 C5 C10 HN5 CONECT O1A 1 C1 CONECT O1B 2 C1 1HOB CONECT N4 3 C4 1HN4 2HN4 CONECT O6 2 C2 C6 CONECT O7 2 C7 HO7 CONECT O8 2 C8 HO8 CONECT N9 3 C9 1HN9 2HN9 CONECT O10 1 C10 CONECT 1HOB 1 O1B CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1HN9 1 N9 CONECT 2HN9 1 N9 CONECT HN5 1 N5 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 END HET 49A 39 HETNAM 49A 4,9-AMINO-2,4-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC HETNAM 2 49A ACID 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 1HN1 2HN1 CONECT H3 1 C3 CONECT HO9 1 O9 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HO11 1 O11 CONECT 1HN1 1 N1 CONECT 2HN1 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 CAL OAC 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 CAK CLAE CONECT CLAE 1 CAJ CONECT CAK 3 CAJ CAI OAD CONECT OAD 2 CAK HAD CONECT CAI 3 CAL CAK NAA CONECT NAA 3 CAI 1HAA 2HAA CONECT 1HAA 1 NAA CONECT 2HAA 1 NAA CONECT HAD 1 OAD CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAB 1 OAB END HET 4AA 18 HETSYN 4AA 2-AMINO-4-CHLORO-3-HYDROXYBENZOIC ACID HETNAM 4AA 4-CHLORO-3-HYDROXYANTHRANILIC ACID FORMUL 4AA C7 H6 N1 O3 CL1 RESIDUE 4AB 33 CONECT N1 2 C2 C8A CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 2H2 1H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 NH4 C4A CONECT NH4 3 C4 1HH4 2HH4 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 1H7 2H7 CONECT C9 4 C6 O9 C10 H9 CONECT O9 2 C9 1H9O CONECT C10 4 C9 C11 O10 H10 CONECT C11 4 C10 3H11 2H11 1H11 CONECT O10 2 C10 1H1O CONECT H5 1 N5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 N8 CONECT H9 1 C9 CONECT 1H9O 1 O9 CONECT H10 1 C10 CONECT 1H1O 1 O10 CONECT 3H11 1 C11 CONECT 2H11 1 C11 CONECT 1H11 1 C11 CONECT 2H2 1 N2 CONECT 1H2 1 N2 CONECT 1HH4 1 NH4 CONECT 2HH4 1 NH4 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- HETNAM 2 4AB TETRAHYDROPTERIDINE FORMUL 4AB C9 H16 N6 O2 RESIDUE 4AC 40 CONECT O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H3T CONECT C2* 4 C3* C1* O2* H2* CONECT O2* 2 C2* 2HO* CONECT C1* 4 O4* C2* N1 H1* CONECT N1 3 C1* C6 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 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 1HM7 2HM7 3HM7 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H1* 1 C1* CONECT H4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1HM7 1 CM7 CONECT 2HM7 1 CM7 CONECT 3HM7 1 CM7 CONECT H3T 1 O3* END HET 4AC 40 HETNAM 4AC N(4)-ACETYLCYTIDINE-5'-MONOPHOSPHATE FORMUL 4AC C11 H16 N3 O9 P1 RESIDUE 4AD 51 CONECT O2P 1 P CONECT P 4 O2P O3P O5* O1P CONECT O1P 1 P CONECT O3P 2 P C CONECT C 3 O3P CA O CONECT O 1 C CONECT CA 4 C CB N HA CONECT N 4 CA 1HN 2HN 3HN CONECT CB 4 CA CG 1HB 2HB CONECT CG 3 CB ND2 OD1 CONECT OD1 1 CG CONECT ND2 3 CG 1HD2 2HD2 CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H2 CONECT C2* 4 C3* C1* O2* H2* CONECT O2* 2 C2* H1 CONECT C1* 4 C2* O4* N9 H1* CONECT O4* 2 C4* C1* CONECT N9 3 C1* C8 C4 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 C5 N6 CONECT N6 3 C6 1HN6 2HN6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT 1HD2 1 ND2 CONECT 2HD2 1 ND2 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT H1 1 O2* CONECT H3* 1 C3* CONECT H2 1 O3* CONECT H8 1 C8 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H3 1 C2 CONECT 3HN 1 N END HET 4AD 51 HETSYN 4AD ASNAMP HETNAM 4AD 4-AMINO-1,4-DIOXOBUTAN-2-AMINIUM ADENOSINE-5'- HETNAM 2 4AD MONOPHOSPHATE FORMUL 4AD C14 H20 N7 O9 P1 RESIDUE 4AF 28 CONECT C11 4 C8 1H11 2H11 3H11 CONECT C8 3 C11 C7 O2 CONECT O2 1 C8 CONECT C7 3 C8 C6 C9 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 1H3 2H3 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 1HN 2HN CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H9 1 C9 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H1 1 C1 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HX1 1 OX1 END HET 4AF 28 HETSYN 4AF P-ACETYLPHENYLALANINE HETNAM 4AF 4-ACETYL-L-PHENYLALANINE FORMUL 4AF C11 H13 N1 O3 RESIDUE 4AM 38 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 1HOB CONECT C2 3 C1 C3 O6 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 N4 C5 H4 CONECT N4 3 C4 1HN4 2HN4 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 C10 NH5 CONECT C10 3 N5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 OH7 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 OH8 CONECT C9 4 C8 O9 1H9 2H9 CONECT O9 2 C9 HO9 CONECT 1HOB 1 O1B CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT H5 1 C5 CONECT NH5 1 N5 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H6 1 C6 CONECT H7 1 C7 CONECT OH7 1 O7 CONECT H8 1 C8 CONECT OH8 1 O8 CONECT 1H9 1 C9 CONECT 2H9 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 1HN4 2HN4 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 1HN4 1 N4 CONECT 2HN4 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 1HN4 2HN4 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1HN4 1 N4 CONECT 2HN4 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 1HB 2HB CONECT C3 3 OG NXT CA CONECT HA 1 CA CONECT H 1 N CONECT HN2 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HXT 1 NXT 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 HO2 1 O2 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 HN4 1 N4C CONECT H15 1 C5C CONECT H25 1 C5C CONECT H16 1 C6C CONECT H26 1 C6C CONECT HO8 1 O8C 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 1H19 2H19 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 C9 C10 CONECT C10 3 C6 C14 H10 CONECT C14 3 C10 C13 C26 CONECT C26 4 C14 1H26 2H26 C27 CONECT C27 4 C26 1H27 2H27 3H27 CONECT C13 3 C14 C11 O25 CONECT O25 2 C13 H25 CONECT C11 3 C13 C9 H11 CONECT C9 3 C6 C11 O24 CONECT O24 2 C9 H24 CONECT H21 1 O21 CONECT HN5 1 N5 CONECT H24 1 O24 CONECT H11 1 C11 CONECT H25 1 O25 CONECT H10 1 C10 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT H20 1 C20 CONECT H22 1 C22 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H15 1 C15 END HET 4BC 43 HETNAM 4BC 4-(1,3-BENZODIOXOL-5-YL)-5-(5-ETHYL-2,4- HETNAM 2 4BC DIHYDROXYPHENYL)-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 CE2 BR 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 1HCB 2HCB CONECT CA 4 CB C HCA N CONECT N 3 CA 1HN 2HN CONECT C 3 CA OT1 O CONECT OT1 2 C HT1 CONECT O 1 C CONECT HT1 1 OT1 CONECT HCA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HE1 1 CE1 CONECT HD1 1 CD1 END HET 4BF 23 HETSYN 4BF P-BROMO-L-PHENYLALANINE HETNAM 4BF 4-BROMO-L-PHENYLALANINE FORMUL 4BF C9 H10 N1 O2 BR1 RESIDUE 4BH 35 CONECT CL 1 C1 CONECT C1 3CL 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 1H11 2H11 CONECT C12 4 C11 N4 1H12 2H12 CONECT C15 4 N3 C14 1H15 2H15 CONECT C14 4 C15 N4 1H14 2H14 CONECT N4 3 C12 C14 HA CONECT H5 1 C5 CONECT H2 1 O2 CONECT H3 1 C3 CONECT H4 1 O4 CONECT H1 1 N1 CONECT H8 1 C8 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT HA 1 N4 CONECT 1H14 1 C14 CONECT 2H14 1 C14 END HET 4BH 35 HETNAM 4BH 4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-PYRAZOL-5-YL)BENZENE- HETNAM 2 4BH 1,3-DIOL FORMUL 4BH C13 H15 N4 O2 CL1 RESIDUE 4BR 24 CONECT CA1 3 HA1 CB1 CB2 CONECT CB1 3 CA1 HB1 CG1 CONECT CG1 3 CB1 CD CH2 CONECT CD 3 CG1 HD CG2 CONECT CG2 3 CD HG2 CB2 CONECT CB2 3 CA1 CG2 O CONECT O 2 CB2 CZ2 CONECT CZ2 4 O 1HZ2 2HZ2 CA2 CONECT CA2 4 CZ2 1HA2 2HA2 P CONECT P 3 CA2 OP1 OP2 CONECT OP1 1 P CONECT OP2 1 P CONECT CH2 4 CG1 1HH2 2HH2 3HH2 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HD 1 CD CONECT HG2 1 CG2 CONECT 1HZ2 1 CZ2 CONECT 2HZ2 1 CZ2 CONECT 1HA2 1 CA2 CONECT 2HA2 1 CA2 CONECT 1HH2 1 CH2 CONECT 2HH2 1 CH2 CONECT 3HH2 1 CH2 END HET 4BR 24 HETNAM 4BR 2-(4-METHYLPHENOXY)ETHYLPHOSPHINATE FORMUL 4BR C9 H11 O3 P1 RESIDUE 4BT 36 CONECT CA 4 CB S 1HCA 2HCA CONECT CB 4 CA C1 1HCB 2HCB CONECT C4 3 C5 C3 CD CONECT C5 3 C4 C6 1H5 CONECT C6 3 C5 C1 1H6 CONECT C1 3 CB C6 C2 CONECT C2 3 C1 C3 1H2 CONECT C3 3 C4 C2 1H3 CONECT CD 4 C4 CC 1HCD 2HCD CONECT CC 4 CD S' 1HCC 2HCC CONECT N1' 3 C' 1H1' 2H1' CONECT C' 3 N1' S' N2' CONECT S' 2 CC C' CONECT N2' 2 C' HN2' CONECT N1 3 C 1HN1 2HN1 CONECT C 3 N1 S N2 CONECT S 2 CA C CONECT N2 2 C 1HN2 CONECT HN2' 1 N2' CONECT 1H1' 1 N1' CONECT 2H1' 1 N1' CONECT 1HCC 1 CC CONECT 2HCC 1 CC CONECT 1HCD 1 CD CONECT 2HCD 1 CD CONECT 1H2 1 C2 CONECT 1H3 1 C3 CONECT 1H6 1 C6 CONECT 1H5 1 C5 CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT 1HCA 1 CA CONECT 2HCA 1 CA CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HN2 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 22 CONECT OA 2 HA CB CONECT CB 4 OA 2HB 3HB CG CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG HD1 CE1 CONECT CD2 3 CG HD2 CE2 CONECT CE1 3 CD1 HE1 CZ CONECT CE2 3 CD2 HE2 CZ CONECT CZ 3 CE1 CE2 CH CONECT CH 3 CZ NQ1 NQ2 CONECT NQ1 3 CH 1HQ1 2HQ1 CONECT NQ2 3 CH 1HQ2 2HQ2 CONECT HA 1 OA CONECT 2HB 1 CB CONECT 3HB 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT 1HQ1 1 NQ1 CONECT 2HQ1 1 NQ1 CONECT 1HQ2 1 NQ2 CONECT 2HQ2 1 NQ2 END HET 4BZ 22 HETNAM 4BZ 4-(HYDROXYMETHYL)BENZAMIDINE FORMUL 4BZ C8 H11 N2 O1 RESIDUE 4CA 98 CONECT AN1 2AC2 AC6 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN3 AC5 AN9 CONECT AC5 3AC4 AC6 AN7 CONECT AC6 3AN1 AC5 AN6 CONECT AN6 3AC6 AH61 AH62 CONECT AN7 2AC5 AC8 CONECT AC8 3AN7 AN9 AH8 CONECT AN9 3AC4 AC8 AC1* CONECT AC1* 4AN9 AC2* AO4* AH1* CONECT AC2* 4AC1* AC3* AO2* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC3* 4AC2* AC4* AO3* AH3* CONECT AO3* 2AC3* AP3* CONECT AP3* 4AO3* AO7 AO8 AO9 CONECT AO7 1AP3* CONECT AO8 2AP3* 8HOA CONECT AO9 2AP3* 9HOA CONECT AC4* 4AC3* AC5* AO4* AH4* CONECT AO4* 2AC1* AC4* CONECT AC5* 4AC4* AO5* AH51 AH52 CONECT AO5* 2AC5* AP1 CONECT AP1 4AO5* AO1 AO2 AO3 CONECT AO1 1AP1 CONECT AO2 2AP1 2HOA CONECT AO3 2AP1 AP2 CONECT AP2 4AO3 AO4 AO5 AO6 CONECT AO4 1AP2 CONECT AO5 2AP2 5HOA CONECT AO6 2AP2 PC12 CONECT PC11 4PC10 PC12 PC13 PC14 CONECT PC12 4AO6 PC11 1H12 2H12 CONECT PC13 4PC11 1H13 2H13 3H13 CONECT PC14 4PC11 1H14 2H14 3H14 CONECT PC10 4PC11 PC9 PO10 H10 CONECT PO10 2PC10 HO1 CONECT PC9 3PC10 PO9 PN8 CONECT PO9 1PC9 CONECT PN8 3PC9 PC7 HN8 CONECT PC7 4PN8 PC6 1H7 2H7 CONECT PC6 4PC7 PC5 1H6 2H6 CONECT PC5 3PC6 PN4 PO5 CONECT PO5 1PC5 CONECT PN4 3PC5 PC3 HN4 CONECT PC3 4PN4 PC2 1H3 2H3 CONECT PC2 4PC3 PS1 1H2 2H2 CONECT PS1 2PC2 BC1 CONECT BC1 4PS1 BC2 1H1 2H1 CONECT BC2 3BC1 BC3 BC7 CONECT BC3 3BC2 BC4 BH3 CONECT BC4 3BC3 BC5 BH4 CONECT BC5 3BC4 BC6 BO2 CONECT BO2 2BC5 BHO2 CONECT BC6 3BC5 BC7 BH6 CONECT BC7 3BC2 BC6 BH7 CONECT AH2 1AC2 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH8 1AC8 CONECT AH1* 1AC1* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH3* 1AC3* CONECT 8HOA 1AO8 CONECT 9HOA 1AO9 CONECT AH4* 1AC4* CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT 2HOA 1AO2 CONECT 5HOA 1AO5 CONECT 1H12 1PC12 CONECT 2H12 1PC12 CONECT 1H13 1PC13 CONECT 2H13 1PC13 CONECT 3H13 1PC13 CONECT 1H14 1PC14 CONECT 2H14 1PC14 CONECT 3H14 1PC14 CONECT H10 1PC10 CONECT HO1 1PO10 CONECT 1H1 1BC1 CONECT 2H1 1BC1 CONECT HN8 1PN8 CONECT 1H7 1PC7 CONECT 2H7 1PC7 CONECT 1H6 1PC6 CONECT 2H6 1PC6 CONECT HN4 1PN4 CONECT 1H3 1PC3 CONECT 2H3 1PC3 CONECT 1H2 1PC2 CONECT 2H2 1PC2 CONECT BH3 1BC3 CONECT BH4 1BC4 CONECT BHO2 1BO2 CONECT BH6 1BC6 CONECT BH7 1BC7 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 1HO1 CONECT OB2 2 B 1HO2 CONECT CP1 3 B CP2 CP6 CONECT CP2 3 CP1 CP3 1HC2 CONECT CP3 3 CP2 CP4 1HC3 CONECT CP4 3 CP3 CX CP5 CONECT CX 3 CP4 OX1 OX2 CONECT OX1 2 CX 1HOX CONECT OX2 1 CX CONECT CP5 3 CP4 CP6 1HC5 CONECT CP6 3 CP1 CP5 1HC6 CONECT 1HO1 1 OB1 CONECT 1HO2 1 OB2 CONECT 1HC2 1 CP2 CONECT 1HC6 1 CP6 CONECT 1HC5 1 CP5 CONECT 1HC3 1 CP3 CONECT 1HOX 1 OX1 END HET 4CB 19 HETNAM 4CB 4-CARBOXYPHENYLBORONIC ACID FORMUL 4CB C7 H7 O4 B1 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 1HN1 2HN1 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 1H8 2H8 3H8 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H5 1 C5 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HN2 1 N2 END HET 4CM 24 HETNAM 4CM (4-CARBAMIMIDOYLPHENYL)-METHYL-PHOSPHINIC ACID FORMUL 4CM C8 H11 N2 O2 P1 RESIDUE 4CO 100 CONECT AN1 2AC2 AC6 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN3 AC5 AN9 CONECT AC5 3AC4 AC6 AN7 CONECT AC6 3AN1 AC5 AN6 CONECT AN6 3AC6 AH61 AH62 CONECT AN7 2AC5 AC8 CONECT AC8 3AN7 AN9 AH8 CONECT AN9 3AC4 AC8 AC1* CONECT AC1* 4AN9 AC2* AO4* AH1* CONECT AC2* 4AC1* AO2* AC3* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC3* 4AC2* AO3* AC4* AH3* CONECT AO3* 2AC3* AP3* CONECT AP3* 4AO3* AO7 AO8 AO9 CONECT AO7 1AP3* CONECT AO8 2AP3* 8HOA CONECT AO9 2AP3* 9HOA CONECT AC4* 4AC3* AO4* AC5* AH4* CONECT AO4* 2AC1* AC4* CONECT AC5* 4AC4* AO5* AH51 AH52 CONECT AO5* 2AC5* AP1 CONECT AP1 4AO5* AO1 AO2 AO3 CONECT AO1 1AP1 CONECT AO2 2AP1 2HOA CONECT AO3 2AP1 AP2 CONECT AP2 4AO3 AO4 AO5 AO6 CONECT AO4 1AP2 CONECT AO5 2AP2 5HOA CONECT AO6 2AP2 PC12 CONECT PC11 4PC12 PC13 PC14 PC10 CONECT PC12 4AO6 PC11 1H12 2H12 CONECT PC13 4PC11 1H13 2H13 3H13 CONECT PC14 4PC11 1H14 2H14 3H14 CONECT PC10 4PC11 PO10 PC9 H10 CONECT PO10 2PC10 HO1 CONECT PC9 3PC10 PO9 PN8 CONECT PO9 1PC9 CONECT PN8 3PC9 PC7 HN8 CONECT PC7 4PN8 PC6 1H7 2H7 CONECT PC6 4PC7 PC5 1H6 2H6 CONECT PC5 3PC6 PO5 PN4 CONECT PO5 1PC5 CONECT PN4 3PC5 PC3 HN4 CONECT PC3 4PN4 PC2 1H3 2H3 CONECT PC2 4PC3 PS1 1H2 2H2 CONECT PS1 2PC2 BC CONECT BO1 1BC1 CONECT BC1 3BO1 BC2 BC CONECT BC2 3BC1 BC3 BC7 CONECT BC3 3BC2 BC4 BH3 CONECT BC4 3BC3 BC5 BH4 CONECT BC5 3BC4 BO2 BC6 CONECT BO2 2BC5 BH2 CONECT BC6 3BC5 BC7 BH6 CONECT BC7 3BC2 BC6 BH7 CONECT BC 4PS1 BC1 1BH 2BH CONECT AH2 1AC2 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH8 1AC8 CONECT AH1* 1AC1* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH3* 1AC3* CONECT 8HOA 1AO8 CONECT 9HOA 1AO9 CONECT AH4* 1AC4* CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT 2HOA 1AO2 CONECT 5HOA 1AO5 CONECT 1H12 1PC12 CONECT 2H12 1PC12 CONECT 1H13 1PC13 CONECT 2H13 1PC13 CONECT 3H13 1PC13 CONECT 1H14 1PC14 CONECT 2H14 1PC14 CONECT 3H14 1PC14 CONECT H10 1PC10 CONECT HO1 1PO10 CONECT HN8 1PN8 CONECT 1H7 1PC7 CONECT 2H7 1PC7 CONECT 1H6 1PC6 CONECT 2H6 1PC6 CONECT HN4 1PN4 CONECT 1H3 1PC3 CONECT 2H3 1PC3 CONECT 1H2 1PC2 CONECT 2H2 1PC2 CONECT 1BH 1BC CONECT 2BH 1BC CONECT BH3 1BC3 CONECT BH4 1BC4 CONECT BH6 1BC6 CONECT BH7 1BC7 CONECT BH2 1BO2 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 1H9C 2H9C 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 1H14 2H14 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 1H24 2H24 CONECT C25 3 C13 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 1H27 2H27 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H5 1 C5 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT H12 1 N12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H21 1 N21 CONECT 1H24 1 N24 CONECT 2H24 1 N24 CONECT 1H27 1 N27 CONECT 2H27 1 N27 CONECT H23 1 N23 END HET 4CP 47 HETNAM 4CP 2-[2-(4-CHLORO-PHENYLSULFANYL)-ACETYLAMINO]-3-(4- HETNAM 2 4CP GUANIDINO-PHENYL)-PROPIONAMIDE FORMUL 4CP C18 H20 N5 O2 CL1 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 1H4B 2H4B CONECT C4C 4 C4B 1H4C 2H4C 3H4C CONECT CN4 4 N4 1HN4 2HN4 3HN4 CONECT O4 2 C4A C4 CONECT C4 3 O4 C3 C5 CONECT C3 3 C4 C2 C8 CONECT C2 4 C3 C1 1H2C 2H2C CONECT C1 4 C2 C9 1H1C 2H1C 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 3H10 1H10 2H10 CONECT C11 3 N10 H11 C12 CONECT C12 3 C11 H12 C13 CONECT C13 3 C12 1H13 2H13 CONECT 1H4B 1 C4B CONECT 2H4B 1 C4B CONECT 1HN4 1 CN4 CONECT 2HN4 1 CN4 CONECT 3HN4 1 CN4 CONECT 1H4C 1 C4C CONECT 2H4C 1 C4C CONECT 3H4C 1 C4C CONECT H5 1 C5 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H7 1 C7 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 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 RESIDUE 4DE 38 CONECT O3 1 C2 CONECT C2 3 O3 O4 C1 CONECT O4 2 C2 C5 CONECT C5 4 O4 C6 1H5 2H5 CONECT C6 4 C5 1H6 2H6 3H6 CONECT C1 3 C2 C12 C7 CONECT C7 3 C1 N9 C8 CONECT C8 4 C7 1H8 2H8 3H8 CONECT N9 2 C7 N10 CONECT N10 3 N9 C12 C11 CONECT C12 3 C1 N10 C13 CONECT C13 4 C12 1H13 2H13 3H13 CONECT C11 3 N10 C20 C14 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 1H18 2H18 3H18 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT H20 1 C20 CONECT H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H15 1 C15 CONECT H14 1 C14 END HET 4DE 38 HETNAM 4DE 1-(4-METHOXYPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE-4- HETNAM 2 4DE CARBOXYLIC 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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 N1 1H5 2H5 CONECT N1 3 C5 C6 C7 CONECT C6 4 N1 1H6 2H6 3H6 CONECT C7 4 N1 1H7 2H7 3H7 CONECT N2 3 C1 1HN2 2HN2 CONECT N3 2 C1 HN3 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN3 1 N3 END HET 4DI 28 HETSYN 4DI SKF-91488, 4-(-DIMETHYLAMINO)BUTYL ESTER 4(-N,N- HETSYN 2 4DI DIMETHYLAMINO)BUTYLISOTHIOUREA HETNAM 4DI 4-(DIMETHYLAMINO)BUTYL IMIDOTHIOCARBAMATE FORMUL 4DI C7 H17 N3 S1 RESIDUE 4EA 50 CONECT C1 3 C20 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C7 C4 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 N2 C13 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 C22 N3 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 1H24 2H24 CONECT C23 4 C24 N4 C25 H23 CONECT C25 4 C17 C23 1H25 2H25 CONECT N4 3 C23 1HN4 2HN4 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H4 1 C4 CONECT H21 1 C21 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H16 1 C16 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H14 1 C14 END HET 4EA 50 HETNAM 4EA (1S)-2-(1H-INDOL-3-YL)-1-[({5-[(E)-2-PYRIDIN-4- HETNAM 2 4EA YLVINYL]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 C40 C3 CONECT C3 3 C2 H1 C4 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 S6 C38 CONECT S6 2 C5 C7 CONECT C7 4 S6 C8 0H1 1H1 CONECT C8 4 C7 N9 2H1 3H1 CONECT N9 3 C8 H14 C10 CONECT C10 3 N9 C15 C11 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 H18 C23 CONECT C23 3 N22 O24 C25 CONECT O24 1 C23 CONECT C25 3 C23 C30 C26 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 C37 C32 CONECT C32 3 C31 C33 H26 CONECT C33 3 C32 C34 H25 CONECT C34 3 C33 C36 F35 CONECT F35 1 C34 CONECT C36 3 C34 C37 H24 CONECT C37 3 C31 C36 H23 CONECT C38 3 C5 C40 C39 CONECT C39 4 C38 H7 H8 H9 CONECT C40 3 C2 C38 H3 CONECT H14 1 N9 CONECT H17 1 C14 CONECT H15 1 C12 CONECT H16 1 C11 CONECT H18 1 N22 CONECT H19 1 C30 CONECT H20 1 C29 CONECT H21 1 C27 CONECT H22 1 C26 CONECT H23 1 C37 CONECT H24 1 C36 CONECT H25 1 C33 CONECT H26 1 C32 CONECT 2H1 1 C8 CONECT 3H1 1 C8 CONECT 0H1 1 C7 CONECT 1H1 1 C7 CONECT H3 1 C40 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H4 1 C1 CONECT H5 1 C1 CONECT H6 1 C1 CONECT H7 1 C39 CONECT H8 1 C39 CONECT H9 1 C39 END HET 4EB 66 HETNAM 4EB 4-({2-[(2,4-DIMETHYLPHENYL)SULFANYL]ETHYL}AMINO)-N- HETNAM 2 4EB [(4'-FLUORO-1,1'-BIPHENYL-4-YL)CARBONYL]-3- HETNAM 3 4EB NITROBENZENESULFONAMIDE FORMUL 4EB C29 H26 N3 O5 F1 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 1H11 2H11 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 1H18 2H18 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 2HO4 CONECT C25 4 C23 1H25 2H25 3H25 CONECT N 3 C22 H HN2 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H17 1 O17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT 2HO4 1 O24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT H 1 N CONECT HN2 1 N CONECT H9 1 N9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 END HET 4F3 45 HETNAM 4F3 [2-(1-AMINO-2-HYDROXY-PROPYL)-4-(4-FLUORO-1H-INDOL-3- HETNAM 2 4F3 YLMETHYL)-5-HYDROXY-IMIDAZOL-1-YL]-ACETIC ACID FORMUL 4F3 C17 H19 N4 O4 F1 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 1HC4 2HC4 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 1H13 2H13 CONECT O14 2 C13 H14 CONECT HC5 1 C5 CONECT HC2 1 C2 CONECT HC6 1 C6 CONECT HC3 1 C3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H14 1 O14 END HET 4FA 19 HETNAM 4FA 4-FLUOROPHENETHYL ALCOHOL FORMUL 4FA C8 H9 O1 F1 RESIDUE 4FC 25 CONECT C1 3 C6 HA1 C2 CONECT C2 3 C1 F1 C3 CONECT C3 3 C2 HA2 C4 CONECT C4 3 C3 C5 HB1 CONECT C5 3 C4 C8 C6 CONECT C6 3 C1 C5 HB2 CONECT C7 3 C8 HC2 C12 CONECT C8 3 C5 C7 C9 CONECT C9 3 C8 C10 HC1 CONECT C10 3 C9 C11 HD2 CONECT C11 3 C10 C13 C12 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 HO1 1 O1 CONECT HD2 1 C10 CONECT HC1 1 C9 CONECT HC2 1 C7 CONECT HD1 1 C12 CONECT HB2 1 C6 CONECT HA1 1 C1 CONECT HA2 1 C3 CONECT HB1 1 C4 END HET 4FC 25 HETNAM 4FC 4'-FLUORO-1,1'-BIPHENYL-4-CARBOXYLIC ACID FORMUL 4FC C13 H9 O2 F1 RESIDUE 4FW 27 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB 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 HNE 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HZ3 1 CZ3 CONECT HD1 1 CD1 CONECT HNE 1 NE1 CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HXT 1 OXT END HET 4FW 27 HETNAM 4FW 4-FLUOROTRYPTOPHANE FORMUL 4FW C11 H11 N2 O2 F1 RESIDUE 4GP 30 CONECT C1 4 O5 N1 C2 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 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 1H6 2H6 CONECT O6 2 C6 HO6 CONECT N1 3 C1 C7 HN1 CONECT C7 3 N1 O7 C8 CONECT C8 3 C7 O8 O9 CONECT O7 1 C7 CONECT O8 2 C8 HO8 CONECT O9 1 C8 CONECT HO6 1 O6 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT HO8 1 O8 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 4GP 30 HETNAM 4GP N-(BETA-D-GLUCOPYRANOSYL)OXAMIC ACID FORMUL 4GP C8 H13 N1 O8 RESIDUE 4HA 18 CONECT OA 2 HA CB CONECT CB 4 OA 2HB 3HB CG CONECT CG 4 CB 2HG 3HG CD CONECT CD 4 CG 2HD 3HD CE CONECT CE 4 CD 2HE 3HE NZ CONECT NZ 4 CE 1HZ 2HZ 3HZ CONECT HA 1 OA CONECT 2HB 1 CB CONECT 3HB 1 CB CONECT 2HG 1 CG CONECT 3HG 1 CG CONECT 2HD 1 CD CONECT 3HD 1 CD CONECT 2HE 1 CE CONECT 3HE 1 CE CONECT 1HZ 1 NZ CONECT 2HZ 1 NZ CONECT 3HZ 1 NZ END HET 4HA 18 HETNAM 4HA 4-HYDROXYBUTAN-1-AMINIUM FORMUL 4HA C4 H12 N1 O1 RESIDUE 4HC 18 CONECT CA 3 CA6 HA CA2 CONECT CA2 3 CA OA2 OA3 CONECT CA4 3 OA3 CD1 CA5 CONECT CA5 3 CA4 CD4 CA6 CONECT CA6 3 CA CA5 OA6 CONECT CD1 3 CA4 HD1 CD2 CONECT CD2 3 CD1 HD2 CD3 CONECT CD3 3 CD2 HD3 CD4 CONECT CD4 3 CA5 CD3 HD4 CONECT OA2 1 CA2 CONECT OA3 2 CA2 CA4 CONECT OA6 2 CA6 HA6 CONECT HA6 1 OA6 CONECT HA 1 CA CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HD3 1 CD3 CONECT HD4 1 CD4 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 1H5 2H5 CONECT C4A 3 C5 C4 C8A CONECT C4 3 C4A N3 O4 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 1HN2 2HN2 CONECT N1 2 C2 C8A CONECT C8A 3 C4A N1 N8 CONECT N8 3 C8A C7 HN8 CONECT C7 4 N8 C6 1H7 2H7 CONECT C6 4 C5 C7 C9 H6 CONECT C9 4 C6 C10 1H9 2H9 CONECT C10 4 C9 C3' 1H10 2H10 CONECT C3' 3 C10 C4' S2' 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 CB C HA CONECT C 3 CA OX1 OX2 CONECT OX1 2 C HX1 CONECT OX2 1 C CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN3 1 N3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H6 1 C6 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT HE2 1 OE2 CONECT HX1 1 OX1 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT HN8 1 N8 END HET 4HF 54 HETSYN 4HF 6R-2',5'-THIENYL-5,10-DIDEAZATETRAHYDROFOLIC ACID; HETSYN 2 4HF LY309887 HETNAM 4HF N-[(5-{2-[(6R)-2-AMINO-4-OXO-3,4,5,6,7,8- HETNAM 2 4HF HEXAHYDROPYRIDO[2,3-D]PYRIMIDIN-6-YL]ETHYL}-2-THIENYL) HETNAM 3 4HF CARBONYL]-L-GLUTAMIC 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 I1 C6 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 N2 O3 CONECT C11 4 C12 N2 1H11 2H11 CONECT C12 3 C11 O4 O2 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 1H11 1 C11 CONECT 2H11 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 N2 O4 I1 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 C7 O1 O2 CONECT O1 1 C8 CONECT O2 2 C8 HO2 CONECT C7 4 C8 C1 1H7 2H7 CONECT C1 3 C7 C6 C2 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 1H7 1 C7 CONECT 2H7 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 1HN 2HN CONECT CA 4 N C HA CB CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA 1HB 2HB CG CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG HD1 NE1 CONECT NE1 3 CD1 HE1 CE2 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 HZ3 CH2 CONECT CH2 3 CZ3 HH2 CZ2 CONECT CZ2 3 CE2 CH2 HZ2 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 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 END HET 4HT 28 HETNAM 4HT 4-HYDROXYTRYPTOPHAN FORMUL 4HT C11 H12 N2 O3 RESIDUE 4HY 30 CONECT C1 3 C3 C11 C13 CONECT C2 3 C4 C12 O2 CONECT C3 3 C1 C5 1HC3 CONECT C4 3 C2 C6 1HC4 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 1H10 CONECT C11 3 C1 C9 1H11 CONECT C12 3 C2 C10 1H12 CONECT C13 4 C1 C14 1H13 2H13 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 1HO1 CONECT O4 2 C14 1HO4 CONECT 1HC3 1 C3 CONECT 1H11 1 C11 CONECT 1H12 1 C12 CONECT 1H10 1 C10 CONECT 1HC4 1 C4 CONECT 1HO1 1 O1 CONECT 1HO4 1 O4 CONECT 1H13 1 C13 CONECT 2H13 1 C13 END HET 4HY 30 HETNAM 4HY [4-(4-HYDROXY-3-IODO-PHENOXY)-3,5-DIIODO-PHENYL]- HETNAM 2 4HY ACETIC ACID FORMUL 4HY C14 H9 O4 I3 RESIDUE 4IG 59 CONECT C1 3 N1 N3 C4 CONECT N1 2 C1 C2 CONECT C2 3 N1 N4 N2 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 C5 CONECT C4 3 C1 C3 C12 CONECT N3 3 C1 1HN3 2HN3 CONECT N4 3 C2 1HN4 2HN4 CONECT C5 4 C3 1H5 2H5 C6 CONECT C6 4 C5 1H6 2H6 3H6 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 H14 C15 C22 CONECT C15 3 C14 O4 N5 CONECT N5 3 C10 C15 C16 CONECT C16 4 N5 1H16 2H16 C17 CONECT C17 4 C16 1H17 2H17 C18 CONECT C18 4 C17 1H18 2H18 O1 CONECT O1 2 C18 C19 CONECT C19 4 O1 1H19 2H19 3H19 CONECT O4 1 C15 CONECT C20 3 C25 F2 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C14 C21 C23 CONECT C23 3 C22 H23 C24 CONECT C24 3 C23 F1 C25 CONECT C25 3 C20 C24 H25 CONECT F2 1 C20 CONECT F1 1 C24 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT H11 1 C11 CONECT H14 1 C14 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H21 1 C21 CONECT H8 1 C8 CONECT H7 1 C7 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 END HET 4IG 59 HETNAM 4IG (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5- HETNAM 2 4IG DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN- HETNAM 3 4IG 3(4H)-ONE FORMUL 4IG C24 H25 N5 O3 F2 RESIDUE 4IN 29 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB 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 1H16 2H16 CONECT CD2 3 CG CE2 CE3 CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HZ3 1 CZ3 CONECT 1H16 1 N16 CONECT 2H16 1 N16 CONECT HXT 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 PHO2 CONECT O3P 2 P1 PHO3 CONECT P3 4 O3 O4P O5P O6P CONECT O4P 1 P3 CONECT O5P 2 P3 PHO5 CONECT O6P 2 P3 PHO6 CONECT P4 4 O4 O7P O8P O9P CONECT O7P 2 P4 PHO7 CONECT O8P 2 P4 PHO8 CONECT O9P 1 P4 CONECT P5 4 O5 1OP5 2OP5 3OP5 CONECT 1OP5 2 P5 1HOP CONECT 2OP5 1 P5 CONECT 3OP5 2 P5 3HOP 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 PHO2 1 O2P CONECT PHO3 1 O3P CONECT PHO5 1 O5P CONECT PHO6 1 O6P CONECT PHO7 1 O7P CONECT PHO8 1 O8P CONECT 1HOP 11OP5 CONECT 3HOP 13OP5 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 1H1 2H1 3H1 CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C5 CONECT C3 3 C2 C4 C8 CONECT C4 4 C3 O2 1H4 2H4 CONECT O2 2 C4 C33 CONECT C5 3 C2 H5 C6 CONECT C6 3 C5 H6 C7 CONECT C7 3 C6 H7 C8 CONECT C8 3 C3 C7 H8 CONECT C9 3 O6 C10 C14 CONECT C10 3 C9 H10 C11 CONECT C11 3 C10 C12 N1 CONECT C12 3 C11 C16 C13 CONECT C13 3 C12 H13 C14 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 1H17 2H17 C18 CONECT C18 3 C17 O4 O3 CONECT O3 2 C18 C19 CONECT O4 1 C18 CONECT C19 4 O3 1H19 2H19 3H19 CONECT C20 4 N3 H20 C24 C21 CONECT C21 4 C20 N2 1H21 2H21 CONECT N2 3 C21 HN2 C22 CONECT C22 4 N2 1H22 2H22 C23 CONECT C23 3 C22 O5 N3 CONECT N3 3 C20 C23 C26 CONECT O5 1 C23 CONECT C24 4 C20 1H24 2H24 O6 CONECT O6 2 C9 C24 CONECT C25 3 C26 H25 C30 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 1H31 2H31 C32 CONECT C32 4 C31 1H32 2H32 C33 CONECT C33 4 O2 C32 1H33 2H33 CONECT HN2 1 N2 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H25 1 C25 CONECT H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H20 1 C20 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H10 1 C10 CONECT H16 1 C16 CONECT H15 1 C15 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT H13 1 C13 CONECT H14 1 C14 CONECT 1H21 1 C21 CONECT 2H21 1 C21 END HET 4LG 80 HETNAM 4LG METHYL (6-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY] HETNAM 2 4LG PROPOXY}PHENYL)-6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL- HETNAM 3 4LG 1-YL)ACETATE FORMUL 4LG C33 H37 N3 O7 RESIDUE 4MB 23 CONECT C3 3 C2 C4 H3 CONECT C5 3 C9 C4 C6 CONECT N1 3 S11 C2 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 1H12 2H12 3H12 CONECT C10 3 C2 C9 H10 CONECT O7 1 C6 CONECT O8 2 C6 HO8 CONECT S11 4 N1 C12 O13 O14 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 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 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 4MO 1 CONECT MO 0 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 C12 C9 CONECT N1 3 C5 C4 C1 CONECT C1 3 O1 N1 C2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 N1 C3 1H4 2H4 CONECT C5 3 O2 N1 C6 CONECT C6 3 C5 C11 C7 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 1H12 2H12 3H12 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 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 4MV 20 CONECT CA 4 CB C 1HA 2HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG 1HD1 2HD1 3HD1 CONECT CD2 4 CG 1HD2 2HD2 3HD2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 CG CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 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 1H4 2H4 3H4 CONECT HE1 1 CE1 CONECT HE2 1 NE2 CONECT HD2 1 CD2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 END HET 4MZ 12 HETNAM 4MZ 4-METHYLIMIDAZOLE FORMUL 4MZ C4 H6 N2 RESIDUE 4NA 30 CONECT C1 3 C2 O28 C6 CONECT C2 3 C1 C3 CL27 CONECT C3 3 C2 C9 C4 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 C16 C12 CONECT C12 3 C4 C11 H12 CONECT C16 3 C11 C21 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 O26 C20 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 H26 1 O26 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H28 1 O28 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H12 1 C12 END HET 4NA 30 HETNAM 4NA 1-CHLORO-6-(4-HYDROXYPHENYL)-2-NAPHTHOL FORMUL 4NA C16 H11 O2 CL1 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 HO7 1 O7 CONECT HO8 1 O8 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 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 1HC4 CONECT C5 3 C4 C6 1HC5 CONECT C6 3 C5 C7 1HC6 CONECT C7 3 C6 C8 1HC7 CONECT C8 3 C3 C7 1HC8 CONECT C9 3 N5 C10 C14 CONECT C10 3 C9 C11 1H10 CONECT C11 3 C10 C12 1H11 CONECT C12 3 C11 C13 1H12 CONECT C13 3 C12 C14 1H13 CONECT C14 3 C9 C13 1H14 CONECT N4 3 C1 N3 1HN4 CONECT N3 3 N4 C15 1HN3 CONECT N2 3 C15 1HN2 2HN2 CONECT N1 2 C15 1HN1 CONECT C15 3 N3 N2 N1 CONECT 1HN4 1 N4 CONECT 1HN3 1 N3 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1HN1 1 N1 CONECT 1H14 1 C14 CONECT 1H13 1 C13 CONECT 1H12 1 C12 CONECT 1H11 1 C11 CONECT 1H10 1 C10 CONECT 1HC4 1 C4 CONECT 1HC5 1 C5 CONECT 1HC6 1 C6 CONECT 1HC7 1 C7 CONECT 1HC8 1 C8 END HET 4ND 35 HETNAM 4ND N4-(N,N-DIPHENYLCARBAMOYL)-AMINOGUANIDINE FORMUL 4ND C14 H15 N5 O1 RESIDUE 4NH 50 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 C17 S1 C3 CONECT C3 4 C2 N1 C16 H3 CONECT N1 3 C3 C4 S2 CONECT C4 4 N1 C5 1H4 2H4 CONECT C5 4 C4 S1 1H5 2H5 CONECT S1 2 C2 C5 CONECT S2 4 N1 O1 O2 C6 CONECT O1 1 S2 CONECT O2 1 S2 CONECT C6 3 S2 C11 C7 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 1H12 2H12 CONECT C13 2 C12 C14 CONECT C14 2 C13 C15 CONECT C15 4 C14 N2 1H15 2H15 CONECT N2 3 C15 1HN2 2HN2 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 1H17 2H17 3H17 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HO5 1 O5 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H7 1 C7 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 END HET 4NH 50 HETNAM 4NH 4-({4-[(4-AMINOBUT-2-YNYL)OXY]PHENYL}SULFONYL)-N- HETNAM 2 4NH HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE FORMUL 4NH C17 H23 N3 O5 S2 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 1H2 CONECT C3 3 C2 C4 1H3 CONECT C4 3 C3 C5 N CONECT C5 3 C4 C6 1H5 CONECT C6 3 C1 C5 1H6 CONECT N 3 C4 O5 O6 CONECT O5 1 N CONECT O6 1 N CONECT 1H6 1 C6 CONECT 1H5 1 C5 CONECT 1H2 1 C2 CONECT 1H3 1 C3 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET 4NP 20 HETNAM 4NP 4-NITROPHENYL PHOSPHATE FORMUL 4NP C6 H6 N1 O6 P1 RESIDUE 4OC 41 CONECT P 4 O5* O1P O3P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT CM2 4 O2* 1HM2 2HM2 3HM2 CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* O3* C2* H3* CONECT C2* 4 C3* C1* O2* H2* CONECT O2* 2 CM2 C2* CONECT C1* 4 O4* C2* N1 H1* CONECT N1 3 C1* C6 C2 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 1HM4 2HM4 3HM4 CONECT O3* 2 C3* H3T CONECT O3P 2 P 3HOP CONECT 1HM4 1 CM4 CONECT 2HM4 1 CM4 CONECT 3HM4 1 CM4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H2* 1 C2* CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT 2HOP 1 O2P END HET 4OC 41 HETNAM 4OC 4N,O2'-METHYLCYTIDINE-5'-MONOPHOSPHATE FORMUL 4OC C11 H18 N3 O8 P1 RESIDUE 4OX 32 CONECT C7 4 C8 C6 1HC7 2HC7 CONECT C8 4 C7 C9 1HC8 2HC8 CONECT C9 4 C8 C10 1HC9 2HC9 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 1HC2 2HC2 CONECT C3 4 C2 C4 1HC3 2HC3 CONECT C4 4 C3 C5 O4L H4 CONECT C5 4 C4 C6 1HC5 2HC5 CONECT C6 4 C7 C5 1HC6 2HC6 CONECT O4L 1 C4 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT HT1 1 OT1 CONECT HH1 1 OH1 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT H4 1 C4 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 END HET 4OX 32 HETSYN 4OX 4-OXOSEBACIC ACID HETNAM 4OX 4-OXODECANEDIOIC ACID FORMUL 4OX C10 H17 O5 RESIDUE 4PA 17 CONECT CAI 3 OAH CAC OAD CONECT OAD 1 CAI CONECT CAC 4 CAI 1HAC 2HAC 3HAC CONECT OAH 2 CAI CAF CONECT CAF 4 OAH CAE 1HAF 2HAF CONECT CAE 4 CAF CAA 1HAE 2HAE CONECT CAA 4 CAE 1HAA 2HAA 3HAA CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 3HAA 1 CAA CONECT 1HAE 1 CAE CONECT 2HAE 1 CAE CONECT 1HAF 1 CAF CONECT 2HAF 1 CAF CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 3HAC 1 CAC END HET 4PA 17 HETNAM 4PA PROPYL ACETATE FORMUL 4PA C5 H10 O2 RESIDUE 4PB 19 CONECT C1 3 C2 O1 N CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 P 1H4 2H4 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 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 O5* O1P O3P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* H4* O4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* O3* H3* C2* CONECT O3* 2 C3* H3T CONECT C2* 4 C3* 2H2* 1H2* C1* CONECT C1* 4 O4* C2* H1* N1 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 N17 C16 CONECT C16 4 C15 2H16 3H16 1H16 CONECT N17 3 C4 C15 H17 CONECT O3P 2 P 3HOP CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H6 1 C6 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT H14 1 C14 CONECT H17 1 N17 CONECT 3HOP 1 O3P CONECT H3T 1 O3* CONECT 2HOP 1 O2P END HET 4PC 39 HETNAM 4PC 3-(2'-DEOXY-5'-O-PHOSPHONO-BETA-D-ERYTHRO- HETNAM 2 4PC PENTOFURANOSYL)-6-METHYL-3,7-DIHYDRO-2H-PYRROLO[2,3-D] HETNAM 3 4PC PYRIMIDIN-2-ONE FORMUL 4PC C12 H16 N3 O7 P1 RESIDUE 4PD 39 CONECT P 4 O5* O1P O3P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* H4* O4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* O3* C2* H3* CONECT O3* 2 C3* H3T CONECT C2* 4 C3* 1H2* 2H2* C1* CONECT C1* 4 O4* C2* H1* N1 CONECT N1 3 C1* C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 H19 C4 CONECT C4 3 N3 C5 N17 CONECT C5 3 C4 C6 C14 CONECT C6 3 N1 C5 H6 CONECT C14 3 C5 H14 C15 CONECT C15 3 C14 N17 C16 CONECT C16 4 C15 2H16 3H16 1H16 CONECT N17 2 C4 C15 CONECT O3P 2 P 3HOP CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H6 1 C6 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT H14 1 C14 CONECT H19 1 N3 CONECT 3HOP 1 O3P CONECT H3T 1 O3* CONECT 2HOP 1 O2P END HET 4PD 39 HETNAM 4PD 3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO- HETNAM 2 4PD PENTOFURANOSYL)-6-METHYL-1,3-DIHYDRO-2H-PYRROLO[2,3-D] HETNAM 3 4PD PYRIMIDIN-2-ONE FORMUL 4PD C12 H16 N3 O7 P1 RESIDUE 4PE 39 CONECT P 4 O5* O1P O3P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* H4* O4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* O3* H3* C2* CONECT O3* 2 C3* H3T CONECT C2* 4 C3* 2H2* C1* 1H2* CONECT C1* 4 O4* C2* H1* N1 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 C4 C6 C14 CONECT C6 3 N1 C5 H6 CONECT C14 3 C5 C15 H14 CONECT C15 3 C14 N17 C16 CONECT C16 4 C15 2H16 1H16 3H16 CONECT N17 2 C15 C4 CONECT C4 3 N3 C5 N17 CONECT O3P 2 P 3HOP CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H6 1 C6 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT H14 1 C14 CONECT H2 1 O2 CONECT 3HOP 1 O3P CONECT H3T 1 O3* CONECT 2HOP 1 O2P END HET 4PE 39 HETNAM 4PE 3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO- HETNAM 2 4PE PENTOFURANOSYL)-6-METHYL-3H-PYRROLO[2,3-D]PYRIMIDIN-2- HETNAM 3 4PE OL FORMUL 4PE C12 H16 N3 O7 P1 RESIDUE 4PN 32 CONECT C8 4 C9 N7 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 N7 1H12 2H12 CONECT N7 3 C8 C12 C4 CONECT C4 4 N7 C5 C3 H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 N1 1H6 2H6 CONECT N1 3 C6 C2 H1 CONECT C2 4 N1 C3 1H2 2H2 CONECT C3 4 C4 C2 1H3 2H3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H1 1 N1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 N1 C3 1H4 2H4 CONECT N1A 2 C1A HN1 CONECT N2A 3 C1A 1HN2 2HN2 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT HN1 1 N1A CONECT 1HN2 1 N2A CONECT 2HN2 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) HETNAM 2 4PP PENTANOIC ACID FORMUL 4PP C23 H24 N4 O2 RESIDUE 4PR 80 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 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 1H8 2H8 CONECT N2 3 C8 C9 C13 CONECT C9 4 N2 C10 1H9 2H9 CONECT C10 4 C7 C9 C11 C12 CONECT C11 4 C10 1H11 2H11 3H11 CONECT C12 4 C10 1H12 2H12 3H12 CONECT C13 3 N2 O3 N3 CONECT O3 1 C13 CONECT N3 3 C13 C14 HN3 CONECT C14 3 N3 C17 C15 CONECT C15 3 C14 N4 C16 CONECT C16 4 C15 1H16 2H16 3H16 CONECT N4 2 C15 O4 CONECT O4 2 N4 C17 CONECT C17 3 C14 O4 C18 CONECT C18 4 C17 1H18 2H18 3H18 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 1H22 2H22 3H22 CONECT C23 3 C21 C28 C24 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT HN3 1 N3 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT H19 1 C19 CONECT HO5 1 O5 CONECT HN5 1 N5 CONECT H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 END HET 4PR 80 HETNAM 4PR (3S)-1-{[(3,5-DIMETHYLISOXAZOL-4-YL)AMINO]CARBONYL}-4, HETNAM 2 4PR 4-DIMETHYLPYRROLIDIN-3-YL{(1S)-1-[1-HYDROXY-2-OXO-2-{ HETNAM 3 4PR [(1R)-1-PHENYLETHYL]AMINO}ETHYL]PENTYL}CARBAMATE FORMUL 4PR C28 H41 N5 O6 RESIDUE 4PT 70 CONECT O0F 2 C0L C0E CONECT C0E 4 O0F C0C 1H0E 2H0E CONECT C0C 4 C0E O0D C0B H0C CONECT O0D 2 C0C C0G CONECT C0B 4 C0C OP1 1H0B 2H0B CONECT OP1 2 C0B P1 CONECT P1 4 OP1 OP3 OP2 O1 CONECT OP3 1 P1 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 1 P3 CONECT O10 1 P3 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 1 P4 CONECT OP6 1 P4 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 1 P5 CONECT OP7 1 P5 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 1H0N 2H0N C0P CONECT C0P 4 C0N 1H0P 2H0P C0Q CONECT C0Q 4 C0P 1H0Q 2H0Q 3H0Q CONECT C0G 3 O0D O0H C0I CONECT O0H 1 C0G CONECT C0I 4 C0G 1H0I 2H0I C0J CONECT C0J 4 C0I 1H0J 2H0J C0K CONECT C0K 4 C0J 1H0K 2H0K 3H0K CONECT 1H0E 1 C0E CONECT 2H0E 1 C0E CONECT H0C 1 C0C CONECT 1H0B 1 C0B CONECT 2H0B 1 C0B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT HA 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HB 1 O6 CONECT 1H0N 1 C0N CONECT 2H0N 1 C0N CONECT 1H0P 1 C0P CONECT 2H0P 1 C0P CONECT 1H0Q 1 C0Q CONECT 2H0Q 1 C0Q CONECT 3H0Q 1 C0Q CONECT 1H0I 1 C0I CONECT 2H0I 1 C0I CONECT 1H0J 1 C0J CONECT 2H0J 1 C0J CONECT 1H0K 1 C0K CONECT 2H0K 1 C0K CONECT 3H0K 1 C0K END HET 4PT 70 HETSYN 4PT DIC4-PHOSPHATIDYLINOSITOL(3,4,5)TRISPHOSPHATE HETNAM 4PT (2R)-3-{[(S)-{[(2S,3R,5S,6S)-2,6-DIHYDROXY-3,4,5- HETNAM 2 4PT TRIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}(HYDROXY)PHOSPHORYL] HETNAM 3 4PT OXY}-2-(1-HYDROXYBUTOXY)PROPYL BUTYRATE FORMUL 4PT C17 H27 O22 P4 RESIDUE 4QB 68 CONECT O37 1 C6 CONECT C6 3 O37 C7 O35 CONECT O35 2 C6 H35 CONECT C7 4 C6 C28 1H7 2H7 CONECT C28 4 C7 N5 C18 H28 CONECT C18 3 C28 O33 H18 CONECT O33 1 C18 CONECT N5 3 C28 C16 HN5 CONECT C16 3 N5 C10 O34 CONECT O34 1 C16 CONECT C10 4 C16 C9 C11 H10 CONECT C9 4 C10 C31 1H9 2H9 CONECT C31 4 C9 1H31 2H31 3H31 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 N4 1H14 2H14 CONECT N4 3 C14 C19 HN4 CONECT C19 3 N4 O36 C17 CONECT O36 1 C19 CONECT C17 3 C19 C24 C20 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 C27 N1 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 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT HN4 1 N4 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H21 1 C21 CONECT H20 1 C20 CONECT HN3 1 N3 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H8 1 C8 CONECT H32 1 C32 CONECT H15 1 C15 CONECT HN5 1 N5 CONECT H28 1 C28 CONECT H18 1 C18 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H35 1 O35 END HET 4QB 68 HETNAM 4QB 3-{2-ETHYL-6-[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]- HETNAM 2 4QB HEXANOYLAMINO}-4-OXO-BUTYRIC ACID FORMUL 4QB C27 H31 N5 O5 RESIDUE 4QC 65 CONECT C1 3 C2 C6 C CONECT C2 3 C1 N1 O2 CONECT C3 3 C C4 H3 CONECT C7 3 C10 N3 C8 CONECT C8 3 C7 C9 C24 CONECT C9 3 C8 N2 C13 CONECT C10 4 C7 F2 F F1 CONECT C11 4 C25 N7 1H11 2H11 CONECT C12 4 C24 N4 1H12 2H12 CONECT C13 3 C9 O1 N4 CONECT C14 3 N4 C19 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C19 3 C14 C18 H19 CONECT C20 4 N7 1H20 2H20 3H20 CONECT C21 3 C27 C22 H21 CONECT C22 3 C21 C28 H22 CONECT C24 4 C8 C12 1H24 2H24 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 1H23 2H23 3H23 CONECT O2 1 C2 CONECT N1 3 C2 1HN1 2HN1 CONECT C28 3 C22 C29 H28 CONECT C29 3 C25 C28 H29 CONECT H3 1 C3 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H 1 C CONECT H4 1 C4 CONECT H6 1 C6 CONECT H18 1 C18 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1HN1 1 N1 CONECT 2HN1 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- HETNAM 2 4QC 3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO[3, HETNAM 3 4QC 4-C]PYRIDIN-1-YL]BENZAMIDE FORMUL 4QC C29 H26 N5 O2 F3 RESIDUE 4RR 41 CONECT O3 1 C2 CONECT C2 3 O3 N4 C1 CONECT C1 4 C2 C6 1H1 2H1 CONECT N4 3 C2 C5 HN4 CONECT C5 4 N4 C6 1H5 2H5 CONECT C6 4 C1 C5 C7 H6 CONECT C7 3 C6 C20 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C16 O10 CONECT C16 3 C9 O17 C19 CONECT C19 3 C16 C20 H19 CONECT C20 3 C7 C19 H20 CONECT O17 2 C16 C18 CONECT C18 4 O17 1H18 2H18 3H18 CONECT O10 2 C9 C11 CONECT C11 4 O10 C15 C12 H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C11 C14 1H15 2H15 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H8 1 C8 CONECT H11 1 C11 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT HN4 1 N4 CONECT 1H1 1 C1 CONECT 2H1 1 C1 END HET 4RR 41 HETSYN 4RR (R)-ROLIPRAM HETNAM 4RR (4R)-4-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]PYRROLIDIN- HETNAM 2 4RR 2-ONE FORMUL 4RR C16 H21 N1 O3 RESIDUE 4SC 37 CONECT P 3 O1P O2P O5* CONECT O1P 2 P 1HO1 CONECT O2P 1 P CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* S4* C3* H4* CONECT S4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* *HO3 CONECT C2* 4 C3* C1* 1H2* 2H2* CONECT C1* 4 S4* C2* N1 H1* CONECT N1 3 C1* C6 C2 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 1HN4 2HN4 CONECT C5 4 C4 C6 C5M H5 CONECT C6 4 N1 C5 1H6 2H6 CONECT C5M 4 C5 1H5M 2H5M 3H5M CONECT 1HO1 1 O1P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT *HO3 1 O3* END HET 4SC 37 HETNAM 4SC 4'-THIO-2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE GROUP FORMUL 4SC C10 H17 N3 O5 P1 S1 RESIDUE 4SP 50 CONECT C2 3 N1 N3 N2 CONECT C8 3 N7 N9 H8 CONECT C10 4 C11 O6 1H10 2H10 CONECT C11 4 C10 C12 C16 H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C11 C15 1H16 2H16 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 1H26 2H26 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 H2 1 N2 CONECT H8 1 C8 CONECT H9 1 N9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT 1H26 1 N26 CONECT 2H26 1 N26 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 N13 C16 CONECT C16 4 C14 C11 1H16 2H16 CONECT C11 4 C16 C10 C12 H11 CONECT C12 4 C11 N13 1H12 2H12 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 1H20 2H20 3H20 CONECT C2 3 C1 C9 O3 CONECT C9 3 C10 C2 H9 CONECT O3 2 C2 C4 CONECT C4 4 O3 C8 C5 H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C4 C7 1H8 2H8 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H9 1 C9 CONECT H4 1 C4 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 N13 CONECT 1H16 1 C16 CONECT 2H16 1 C16 END HET 4SR 41 HETSYN 4SR (S)-ROLIPRAM HETNAM 4SR (4S)-4-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]PYRROLIDIN- HETNAM 2 4SR 2-ONE FORMUL 4SR C16 H21 N1 O3 RESIDUE 4ST 65 CONECT CAB 4 OAQ 1HAB 2HAB 3HAB 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 1HAA 2HAA 3HAA CONECT CAN 4 CBD CBE 1HAN 2HAN CONECT CBE 4 CAN OAR NBG HBE CONECT OAR 2 CBE CBI CONECT CBI 4 CBF OAR CAC NBH CONECT CAC 4 CBI 1HAC 2HAC 3HAC 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 1HAL 2HAL CONECT CAJ 4 CAL CAI 1HAJ 2HAJ CONECT CAI 4 CAJ CAK 1HAI 2HAI CONECT CAK 4 CAI CAT 1HAK 2HAK 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 1HAM 2HAM CONECT NAP 3 CAM CAS HAP CONECT CAS 3 CAW NAP OAD CONECT OAD 1 CAS CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 3HAA 1 CAA CONECT HNO 1 NAO CONECT 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT 3HAB 1 CAB CONECT HBD 1 CBD CONECT HBF 1 CBF CONECT 1HAN 1 CAN CONECT 2HAN 1 CAN CONECT HBE 1 CBE CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 3HAC 1 CAC CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAP 1 NAP CONECT 1HAM 1 CAM CONECT 2HAM 1 CAM CONECT 1HAI 1 CAI CONECT 2HAI 1 CAI CONECT 1HAJ 1 CAJ CONECT 2HAJ 1 CAJ CONECT 1HAK 1 CAK CONECT 2HAK 1 CAK CONECT 1HAL 1 CAL CONECT 2HAL 1 CAL 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* C3* O2* 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* 1H5* 2H5* CONECT O5* 2 C5* P CONECT P 4 O5* O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP 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 *HO3 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P 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 1H5M 2H5M 3H5M CONECT C5 3 C5M C6 C4 CONECT C6 3 C5 N1 H6 CONECT N1 3 C6 C1* C2 CONECT C1* 4 N1 C2* O4* H1* CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C3* 4 C2* O3* C4* H3* CONECT O3* 2 C3* H1 CONECT C4* 4 C3* C5* O4* H4* CONECT C5* 4 C4* O5* 1H5* 2H5* CONECT O5* 2 C5* 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' 1H5' 2H5' 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 1H6A 2H6A CONECT O4* 2 C1* C4* 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 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT H6 1 C6 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H1 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 1H5' 1 C5' CONECT 2H5' 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 1H6A 1 N6A CONECT 2H6A 1 N6A CONECT HN3 1 N3 END HET 4TA 76 HETNAM 4TA P1-(5'-ADENOSYL)P4-(5'-(2'-DEOXY-THYMIDYL)) HETNAM 2 4TA TETRAPHOSPHATE 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 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT HO1 1 O1 END HET 4TB 21 HETNAM 4TB 4-(2-THIENYL)BUTYRIC ACID FORMUL 4TB C8 H10 O2 S1 RESIDUE 4TP 23 CONECT N 3 CA H 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB HG1 CONECT CG2 4 CB OP4 1HG2 2HG2 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 2HOP CONECT OP3 2 P 3HOP CONECT 2HOP 1 OP2 CONECT 3HOP 1 OP3 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT HB 1 CB CONECT HG1 1 OG1 CONECT HA 1 CA CONECT H 1 N CONECT 2HN 1 N CONECT HXT 1 OXT 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 N1 O1 O2 O3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 2 S1 C1 CONECT N1 3 S1 1HN1 2HN1 CONECT C1 3 O3 C2 C6 CONECT C2 3 C1 H2 C3 CONECT C3 3 C2 H3 C4 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 H5 C6 CONECT C6 3 C1 C5 BR CONECT C7 4 C4 1H7 2H7 N3 CONECT C8 2 C9 N2 CONECT N2 1 C8 CONECT C9 3 C8 C14 C10 CONECT C10 3 C9 H10 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N3 C13 CONECT C13 3 C12 H13 C14 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 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H10 1 C10 CONECT H11 1 C11 END HET 4TR 40 HETSYN 4TR 4-[(3-BROMO-4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]- HETSYN 2 4TR 4H-[1,2,4]-TRIAZOLE HETNAM 4TR 2-BROMO-4-{[(4-CYANOPHENYL)(4H-1,2,4-TRIAZOL-4-YL) HETNAM 2 4TR AMINO]METHYL}PHENYL SULFAMATE FORMUL 4TR C16 H13 N6 O3 BR1 S1 RESIDUE 4TZ 40 CONECT S2 4 O3 N1 O1 O2 CONECT O1 1 S2 CONECT O2 1 S2 CONECT O3 2 S2 C14 CONECT N1 3 S2 1HN1 2HN1 CONECT N2 3 C3 C10 N3 CONECT N3 3 N2 C1 C2 CONECT N4 2 C1 N5 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 C8 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C9 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT C9 2 N6 C6 CONECT C10 4 N2 C11 1H10 2H10 CONECT C11 3 C10 C16 C12 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 H7 1 C7 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H12 1 C12 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H1 1 C1 CONECT H2 1 C2 END HET 4TZ 40 HETSYN 4TZ 4-[(4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2, HETSYN 2 4TZ 4]-TRIAZOLE HETNAM 4TZ 4-{[(4-CYANOPHENYL)(4H-1,2,4-TRIAZOL-4-YL)AMINO] HETNAM 2 4TZ METHYL}PHENYL SULFAMATE FORMUL 4TZ C16 H14 N6 O3 S1 RESIDUE 4UN 53 CONECT O16 1 S13 CONECT S13 4 O16 N8 O14 O15 CONECT O14 1 S13 CONECT O15 2 S13 H15 CONECT N8 3 S13 C4 HN8 CONECT C4 3 N8 C1 C5 CONECT C5 3 C4 C2 H5 CONECT C2 3 C5 C6 H2 CONECT C6 3 C2 C49 C3 CONECT C3 3 C6 C1 H3 CONECT C1 3 C4 C3 H1 CONECT C49 4 C6 C10 1H49 2H49 CONECT C10 4 C49 C17 C19 C18 CONECT C17 3 C10 N23 N22 CONECT N22 2 C17 O29 CONECT O29 2 N22 C27 CONECT C27 3 O29 C28 N23 CONECT C28 4 C27 1H28 2H28 3H28 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 1H24 2H24 3H24 CONECT N21 2 C18 C26 CONECT C19 4 C10 C36 1H19 2H19 CONECT C36 3 C19 C41 C40 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 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H39 1 C39 CONECT H43 1 C43 CONECT H40 1 C40 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H2 1 C2 CONECT HN8 1 N8 CONECT H15 1 O15 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 END HET 4UN 53 HETNAM 4UN {4-[2,2-BIS(5-METHYL-1,2,4-OXADIAZOL-3-YL)-3- HETNAM 2 4UN PHENYLPROPYL]PHENYL}SULFAMIC ACID FORMUL 4UN C21 H21 N5 O5 S1 RESIDUE 501 45 CONECT C1 3 C6 H1 C2 CONECT C2 3 C1 C3 C42 CONECT C3 3 C2 N10 C4 CONECT C4 3 C3 H4 C5 CONECT C5 3 C4 C6 CL41 CONECT C6 3 C1 C5 H6 CONECT N10 3 C3 H10 C11 CONECT C11 3 N10 N15 N12 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 H18 C19 CONECT C19 3 N14 C18 N21 CONECT N21 3 C19 H21 C22 CONECT C22 4 N21 1H22 2H22 C23 CONECT C23 4 C22 1H23 2H23 C26 CONECT C26 4 C23 1H26 2H26 C29 CONECT C29 4 C26 1H29 2H29 3H29 CONECT C37 4 C17 1H37 2H37 3H37 CONECT CL41 1 C5 CONECT C42 4 C2 1H42 2H42 3H42 CONECT H10 1 N10 CONECT H18 1 C18 CONECT H21 1 N21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H1 1 C1 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 END HET 501 45 HETNAM 501 N7-BUTYL-N2-(5-CHLORO-2-METHYLPHENYL)-5-METHYL[1,2,4] HETNAM 2 501 TRIAZOLO[1,5-A]PYRIMIDINE-2,7-DIAMINE FORMUL 501 C17 H21 N6 CL1 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 S1 C8 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 1H12 2H12 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 1H12 1 C12 CONECT 2H12 1 C12 CONECT HO5 1 O5 END HET 509 29 HETNAM 509 4-BROMO-3-(CARBOXYMETHOXY)-5-PHENYLTHIOPHENE-2- HETNAM 2 509 CARBOXYLIC ACID FORMUL 509 C13 H9 O5 BR1 S1 RESIDUE 512 19 CONECT C1 3 S3 C2 H1 CONECT C2 3 C1 C5 BR19 CONECT S3 2 C1 C4 CONECT C4 3 S3 C6 C5 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 1H9 2H9 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 1H9 1 C9 CONECT 2H9 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 O5 BR1 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 1H18 2H18 CONECT C19 3 O1 N17 C20 CONECT C20 4 C19 1H20 2H20 3H20 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H16 1 C16 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 END HET 514 31 HETNAM 514 (3Z)-5-ACETYL-3-(BENZOYLIMINO)-3,6-DIHYDROPYRROLO[3,4- HETNAM 2 514 C]PYRAZOL-5-IUM FORMUL 514 C14 H11 N4 O2 RESIDUE 515 90 CONECT C1 3 C2 C6 C16 CONECT C2 3 C1 C3 N4 CONECT C3 3 C2 C4 1H3 CONECT C4 3 C3 C5 1H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 C19 CONECT N4 3 C2 C8 C26 CONECT C9 4 N1 C11 C7 1H9 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 1H12 2H12 CONECT C13 4 C12 C15 1H13 2H13 CONECT C14 4 O1 C20 1H14 2H14 CONECT C15 4 C13 C20 1H15 2H15 CONECT O1 2 C14 C32 CONECT O4 1 C10 CONECT C23 4 C10 1H23 2H23 3H23 CONECT C8 3 N4 O5 C24 CONECT O8 1 C11 CONECT C7 4 C5 C9 1H7 2H7 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 1H27 CONECT C28 3 C27 C29 1H28 CONECT C29 3 C28 C30 1H29 CONECT C30 3 C25 C29 1H30 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 1H33 CONECT C34 3 C33 C35 C41 CONECT C35 3 C34 C36 C44 CONECT C36 3 C35 C37 1H36 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 1H16 CONECT C17 3 C16 C18 1H17 CONECT C18 3 C17 C19 1H18 CONECT C19 3 C6 C18 1H19 CONECT C20 4 C14 C15 1H20 2H20 CONECT O2 2 C24 1H2 CONECT C41 3 C34 C42 1H41 CONECT C42 3 C41 C43 1H42 CONECT C43 3 C42 C44 1H43 CONECT C44 3 C35 C43 1H44 CONECT 1H41 1 C41 CONECT 1H42 1 C42 CONECT 1H43 1 C43 CONECT 1H44 1 C44 CONECT 1H36 1 C36 CONECT 1H33 1 C33 CONECT H11 1 O11 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H2 1 N2 CONECT 1H9 1 C9 CONECT H1 1 N1 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H4 1 C4 CONECT 1H3 1 C3 CONECT 1H16 1 C16 CONECT 1H17 1 C17 CONECT 1H18 1 C18 CONECT 1H19 1 C19 CONECT 1H27 1 C27 CONECT 1H28 1 C28 CONECT 1H29 1 C29 CONECT 1H30 1 C30 CONECT H10 1 O10 CONECT 1H2 1 O2 END HET 515 90 HETSYN 515 COMPOUND 23 HETNAM 515 3-({5-[(N-ACETYL-3-{4-[(CARBOXYCARBONYL)(2- HETNAM 2 515 CARBOXYPHENYL)AMINO]-1-NAPHTHYL}-L-ALANYL)AMINO] HETNAM 3 515 PENTYL}OXY)-2-NAPHTHOIC ACID FORMUL 515 C40 H37 N3 O10 RESIDUE 529 44 CONECT N1 3 C2 C5 C21 CONECT C2 4 N1 H21 C3 H2 CONECT C3 4 C2 H31 N4 H3 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 1H12 2H12 CONECT C13 4 C11 C12 1H13 2H13 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 1H25 2H25 3H25 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 N4 CONECT H9 1 C9 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H16 1 C16 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H21 1 C2 CONECT H31 1 C3 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 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 HC6 1 C6 CONECT HC5 1 C5 CONECT H24 1 N24 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 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 C7 C22 CONECT C22 3 C20 C21 N1 CONECT N1 2 C22 C5 CONECT C4 4 C5 1H4 2H4 3H4 CONECT C5 3 N1 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C21 C6 C8 CONECT C8 4 C7 O2 1H8 2H8 CONECT C9 3 O2 C14 C10 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 1H15 2H15 CONECT C16 4 C12 C15 C17 C18 CONECT C17 4 C16 1H17 2H17 3H17 CONECT C18 3 C16 N3 O3 CONECT O3 1 C18 CONECT C19 4 C15 N3 1H19 2H19 CONECT C23 4 N3 C25 C24 H23 CONECT C24 3 C23 O4 N2 CONECT N2 3 C24 O1 HN2 CONECT O1 2 N2 HO1 CONECT O4 1 C24 CONECT C25 4 C23 1H25 2H25 3H25 CONECT N3 3 C18 C19 C23 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H10 1 C10 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT HN2 1 N2 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H20 1 C20 END HET 541 59 HETNAM 541 (2R)-N-HYDROXY-2-[(3S)-3-METHYL-3-{4-[(2- HETNAM 2 541 METHYLQUINOLIN-4-YL)METHOXY]PHENYL}-2-OXOPYRROLIDIN-1- HETNAM 3 541 YL]PROPANAMIDE FORMUL 541 C25 H27 N3 O4 RESIDUE 543 28 CONECT CA 7 O1 O2 O3 O4 O5 O6 O CONECT O1 3CA 1HO1 2HO1 CONECT O2 3CA 1HO2 2HO2 CONECT O3 3CA 1HO3 2HO3 CONECT O4 3CA 1HO4 2HO4 CONECT O5 3CA 1HO5 2HO5 CONECT O6 3CA 1HO6 2HO6 CONECT C1 4 C2 O 1H1 2H1 CONECT C2 4 C1 1H2 2H2 3H2 CONECT O 3CA C1 HO CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 CONECT 1HO2 1 O2 CONECT 2HO2 1 O2 CONECT 1HO3 1 O3 CONECT 2HO3 1 O3 CONECT 1HO4 1 O4 CONECT 2HO4 1 O4 CONECT 1HO5 1 O5 CONECT 2HO5 1 O5 CONECT 1HO6 1 O6 CONECT 2HO6 1 O6 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT HO 1 O END HET 543 28 HETNAM 543 CALCIUM ION, 6 WATERS PLUS ETHANOL COORDINATED FORMUL 543 C2 H18 O7 CA1 2+ RESIDUE 544 70 CONECT N 3 CA C1A HN CONECT CA 4 N CB C 1HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 1HD1 CONECT CD2 3 CG CE2 1HD2 CONECT CE1 3 CD1 CZ 1HE1 CONECT CE2 3 CD2 CZ 1HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ C3A CONECT C1A 4 N C1F C1B 1H1A CONECT C1F 4 C1A C1G 1H1F 2H1F CONECT C1B 4 C1A 1H1B 2H1B 3H1B CONECT C1H 3 C1I C1M C1G CONECT C1I 3 C1H C1J 1H1I CONECT C1J 3 C1I C1K 1H1J CONECT C1K 3 C1J C1L 1H1K CONECT C1L 3 C1K C1M 1H1L CONECT C1M 3 C1H C1L 1H1M 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 1H3E 2H3E 3H3E CONECT C3I 3 C3G C3N C3J CONECT C3N 3 C3I C3M 1H3N CONECT C3M 3 C3N C3L 1H3M CONECT C3L 3 C3M C3K 1H3L CONECT C3K 3 C3L C3J 1H3K CONECT C3J 3 C3I C3K 1H3J CONECT C3A 4 OH C3B 1H3A 2H3A CONECT C3B 4 C3C C3A 1H3B 2H3B CONECT O2 1 C CONECT O1 2 C 1HO1 CONECT C 3 CA O2 O1 CONECT 1H1K 1 C1K CONECT 1H1L 1 C1L CONECT 1H1M 1 C1M CONECT 1H1I 1 C1I CONECT 1H1J 1 C1J CONECT 1H1F 1 C1F CONECT 2H1F 1 C1F CONECT 1H1B 1 C1B CONECT 2H1B 1 C1B CONECT 3H1B 1 C1B CONECT 1H1A 1 C1A CONECT HN 1 N CONECT 1HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HO1 1 O1 CONECT 1HD2 1 CD2 CONECT 1HE2 1 CE2 CONECT 1HE1 1 CE1 CONECT 1HD1 1 CD1 CONECT 1H3A 1 C3A CONECT 2H3A 1 C3A CONECT 1H3B 1 C3B CONECT 2H3B 1 C3B CONECT 1H3E 1 C3E CONECT 2H3E 1 C3E CONECT 3H3E 1 C3E CONECT 1H3J 1 C3J CONECT 1H3K 1 C3K CONECT 1H3L 1 C3L CONECT 1H3M 1 C3M CONECT 1H3N 1 C3N END HET 544 70 HETSYN 544 GW409544 HETNAM 544 2-(1-METHYL-3-OXO-3-PHENYL-PROPYLAMINO)-3-{4-[2-(5- HETNAM 2 544 METHYL-2-PHENYL-OXAZOL-4-YL)-ETHOXY]-PHENYL}-PROPIONIC HETNAM 3 544 ACID FORMUL 544 C31 H32 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 1H14 2H14 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 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 1H27 2H27 3H27 CONECT O18 1 C17 CONECT N16 3 C15 1H16 2H16 CONECT O22 1 C21 CONECT C6 4 C20 N5 C1 H6 CONECT N5 3 C6 C4 O28 CONECT C4 4 N5 C3 1H4 2H4 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 1H30 2H30 CONECT O31 2 C30 H31 CONECT O64 2 C1 H64 CONECT O13 2 C12 H13 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 O13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H15 1 C15 CONECT 1H16 1 N16 CONECT 2H16 1 N16 CONECT H19 1 N19 CONECT H20 1 C20 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H64 1 O64 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT H31 1 O31 CONECT H29 1 O29 CONECT H3 1 C3 CONECT H32 1 O32 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H28 1 O28 END HET 545 66 HETSYN 545 SB-243545 HETNAM 545 [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]-(1,3,4, HETNAM 2 545 5-TETRAHYDROXY-4-HYDROXYMETHYL-PIPERIDIN-2-YL)- ACETIC HETNAM 3 545 ACID BUTYL ESTER FORMUL 545 C21 H33 N3 O9 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 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 C25 C26 CONECT C20 3 C15 C19 C21 CONECT C23 4 C16 1H23 2H23 3H23 CONECT C24 4 C16 1H24 2H24 3H24 CONECT C25 4 C19 1H25 2H25 3H25 CONECT C26 4 C19 1H26 2H26 3H26 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 HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H21 1 C21 CONECT H22 1 C22 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 END HET 564 55 HETSYN 564 CD564 HETNAM 564 6-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTALENE- HETNAM 2 564 2-CARBONYL)-NAPHTALENE-2-CARBOXYLIC ACID FORMUL 564 C26 H26 O3 RESIDUE 565 44 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 F10 C3 CONECT C3 3 C2 C11 C4 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 1H11 2H11 CONECT C12 4 C11 N20 C15 H12 CONECT C15 4 C12 C16 1H15 2H15 CONECT C16 3 C15 N19 O22 CONECT N19 3 C16 C25 C30 CONECT N20 3 C12 1H20 2H20 CONECT O22 1 C16 CONECT C25 4 N19 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 N28 1H27 2H27 CONECT N28 3 C27 C29 HN28 CONECT C29 3 N28 O42 C30 CONECT C30 4 N19 C29 C37 H30 CONECT C37 4 C30 1H37 2H37 3H37 CONECT O42 1 C29 CONECT F44 1 C6 CONECT H1 1 C1 CONECT H4 1 C4 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H12 1 C12 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H20 1 N20 CONECT 2H20 1 N20 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT HN28 1 N28 CONECT H30 1 C30 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 END HET 565 44 HETNAM 565 (3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL) HETNAM 2 565 BUTANOYL]-3-METHYL-1,4-DIAZEPAN-2-ONE FORMUL 565 C16 H20 N3 O2 F3 RESIDUE 566 43 CONECT C1 4 C2 C6 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 N19 C4 H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C1 C5 1H6 2H6 CONECT C15 3 O38 N19 C16 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 C33 H17 CONECT C18 4 C17 N19 1H18 2H18 CONECT N19 3 C3 C15 C18 CONECT C24 3 C29 C25 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 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- HETNAM 2 566 CARBOXAMIDE FORMUL 566 C17 H22 N2 O2 RESIDUE 568 85 CONECT O1 2 C2 C5 CONECT C2 4 O1 C3 1H2C 2H2C CONECT C3 4 C2 C4 N8 H3 CONECT C4 4 C3 C5 1H4C 2H4C CONECT C5 4 O1 C4 C6 H5 CONECT C6 4 C5 O7 1H6C 2H6C 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 1H13 2H13 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 1H29 2H29 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 1H39 2H39 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 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT H5 1 C5 CONECT H3 1 C3 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT H8 1 N8 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT H7 1 O7 CONECT H11 1 C11 CONECT H20 1 C20 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 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 1H29 1 C29 CONECT 2H29 1 C29 CONECT H36 1 O36 CONECT H35 1 C35 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT H41 1 C41 CONECT H45 1 C45 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 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 1H3E 2H3E 3H3E 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 1H3A 2H3A CONECT C3B 4 C3C C3A 1H3B 2H3B CONECT O2 1 C CONECT O1 2 C HO1 CONECT C 3 CA O2 O1 CONECT HO1 1 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 1H3A 1 C3A CONECT 2H3A 1 C3A CONECT 1H3B 1 C3B CONECT 2H3B 1 C3B CONECT 1H3E 1 C3E CONECT 2H3E 1 C3E CONECT 3H3E 1 C3E CONECT H3J 1 C3J CONECT H3K 1 C3K CONECT H3L 1 C3L CONECT H3M 1 C3M CONECT H3N 1 C3N CONECT H1B 1 C1B CONECT H1C 1 C1C CONECT H1D 1 C1D CONECT H1E 1 C1E CONECT H1I 1 C1I CONECT H1J 1 C1J CONECT H1K 1 C1K CONECT H1L 1 C1L CONECT H1M 1 C1M END HET 570 71 HETSYN 570 GI262570 HETNAM 570 2-(2-BENZOYL-PHENYLAMINO)-3-{4-[2-(5-METHYL-2-PHENYL- HETNAM 2 570 OXAZOL-4-YL)-ETHOXY]-PHENYL}-PROPIONIC ACID FORMUL 570 C34 H30 N2 O5 RESIDUE 572 39 CONECT O30 2 H30 C14 CONECT C14 4 O30 1H14 2H14 C7 CONECT C7 3 C14 N3 N4 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 C18 C19 CONECT C19 4 N1 C15 1H19 2H19 CONECT C15 4 C19 N17 1H15 2H15 CONECT N17 3 C15 C16 S28 CONECT S28 4 N17 O25 O12 N22 CONECT O25 1 S28 CONECT N22 3 S28 C13 C11 CONECT C13 4 N22 1H13 2H13 3H13 CONECT C11 4 N22 1H11 2H11 3H11 CONECT O12 1 S28 CONECT C16 4 N17 C18 1H16 2H16 CONECT C18 4 N1 C16 1H18 2H18 CONECT H30 1 O30 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H6 1 C6 CONECT H5 1 C5 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 END HET 572 39 HETSYN 572 CP-166572, 2-HYDROXYMETHYL-4-(4-N,N- HETSYN 2 572 DIMETHYLAMINOSULFONYL-1-PIPERAZINO)-PYRIMIDINE HETNAM 572 4-[2-(HYDROXYMETHYL)PYRIMIDIN-4-YL]-N,N- HETNAM 2 572 DIMETHYLPIPERAZINE-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 1H21 2H21 3H21 CONECT HN2 1 N2 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H10 1 C10 CONECT H18 1 C18 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 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 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 N3 O1 F1 S1 RESIDUE 580 38 CONECT C1 3 C5 C2 C16 CONECT C2 3 C1 C15 N3 CONECT N3 2 C2 N4 CONECT N4 3 N3 C5 C6 CONECT C5 3 C1 N4 C8 CONECT C6 4 N4 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C5 C7 1H8 2H8 CONECT C15 3 C2 N30 C26 CONECT C16 3 C1 C21 C17 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 H27 C28 CONECT C28 3 C27 H28 C29 CONECT C29 3 C28 N30 C35 CONECT N30 2 C15 C29 CONECT F34 1 C19 CONECT C35 4 C29 1H35 2H35 3H35 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H26 1 C26 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H17 1 C17 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 END HET 580 38 HETNAM 580 3-(4-FLUOROPHENYL)-2-(6-METHYLPYRIDIN-2-YL)-5,6- HETNAM 2 580 DIHYDRO-4H-PYRROLO[1,2-B]PYRAZOLE FORMUL 580 C18 H16 N3 F1 RESIDUE 587 143 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 N7 H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 N7 1H6 2H6 CONECT C8 3 N7 C9 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 1H12 2H12 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 1H16 2H16 CONECT C17 4 C16 C18 C36 H17 CONECT C18 4 C17 C19 H18 O13 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 1H23 2H23 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 1H30 2H30 CONECT C31 4 C30 C32 O11 H31 CONECT C32 4 C31 C33 O12 H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C29 C33 1H34 2H34 CONECT C35 4 C11 1H35 2H35 3H35 CONECT C36 4 C17 1H36 2H36 3H36 CONECT C37 4 C19 1H37 2H37 3H37 CONECT C38 4 C21 C39 1H38 2H38 CONECT C39 4 C38 1H39 2H39 3H39 CONECT C41 4 C25 1H41 2H41 3H41 CONECT C42 4 C27 1H42 2H42 3H42 CONECT C43 4 O7 1H43 2H43 3H43 CONECT C44 4 O8 1H44 2H44 3H44 CONECT C45 4 O11 1H45 2H45 3H45 CONECT C58 3 O12 C59 C60 CONECT C59 3 C58 H59 C62 CONECT C60 3 C58 H60 C61 CONECT C61 3 C60 C63 C64 CONECT C62 3 C59 H62 C63 CONECT C63 3 C61 C62 N65 CONECT C64 3 C61 H64 C66 CONECT N65 3 C63 C66 C67 CONECT C66 3 C64 N65 H66 CONECT C67 4 N65 1H67 2H67 3H67 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 0HO1 CONECT O11 2 C31 C45 CONECT O12 2 C32 C58 CONECT O13 2 C18 3HO1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 3H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 1 C45 CONECT HO6 1 O6 CONECT 0HO1 1 O10 CONECT H60 1 C60 CONECT H64 1 C64 CONECT H66 1 C66 CONECT 1H67 1 C67 CONECT 2H67 1 C67 CONECT H62 1 C62 CONECT H59 1 C59 CONECT 3HO1 1 O13 CONECT 3H67 1 C67 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 HO6 C24 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 H3 C4 CONECT C4 3 C3 H4 C5 CONECT C5 3 C4 C6 C7 CONECT C6 3 C5 H6 C1 CONECT C1 3 C2 C6 C17 CONECT C17 3 C1 H17 C18 CONECT C18 3 C17 H18 C19 CONECT C19 3 C18 O1 N3 CONECT O1 1 C19 CONECT N3 3 C19 1HN3 2HN3 CONECT C7 4 C5 1H7 2H7 C9 CONECT C9 4 C7 H9 N1 C11 CONECT N1 3 C9 HN1 S1 CONECT S1 4 N1 O4 O2 C20 CONECT O4 1 S1 CONECT O2 1 S1 CONECT C20 4 S1 1H20 2H20 3H20 CONECT C11 3 C9 O8 N2 CONECT O8 1 C11 CONECT N2 3 C11 HN2 C12 CONECT C12 4 N2 1H12 2H12 C13 CONECT C13 4 C12 1H13 2H13 C15 CONECT C15 4 C13 1H15 2H15 C14 CONECT C14 4 C15 1H14 2H14 C16 CONECT C16 4 C14 1H16 2H16 3H16 CONECT C26 3 N4 C27 C25 CONECT C27 3 C26 H27 C28 CONECT C28 3 C27 H28 C29 CONECT C29 3 C28 H29 C30 CONECT C30 3 C29 H30 C25 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 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H9 1 C9 CONECT HN1 1 N1 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT HN2 1 N2 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 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- HETNAM 2 588 PENTYLCARBAMOYL-ETHYL)-PHENYL]-OXALYL-AMINO}-BENZOIC HETNAM 3 588 ACID FORMUL 588 C27 H32 N4 O9 S1 RESIDUE 598 61 CONECT S1 2 C5 C2 CONECT C2 3 S1 C6 C3 CONECT C3 3 C2 O9 C4 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 1H10 2H10 C11 CONECT C11 3 C10 O15 O14 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 H21 C22 CONECT C22 3 C21 N28 C23 CONECT C23 3 C22 H23 C24 CONECT C24 3 C20 C23 H24 CONECT N28 3 C22 H28 C29 CONECT C29 4 N28 H29 C30 C34 CONECT C30 4 C29 1H30 2H30 C31 CONECT C31 4 C30 1H31 2H31 N32 CONECT N32 3 C31 C33 S44 CONECT C33 4 N32 1H33 2H33 C34 CONECT C34 4 C29 C33 1H34 2H34 CONECT S44 4 N32 O60 O59 C45 CONECT C45 4 S44 1H45 2H45 C46 CONECT C46 3 C45 C49 C53 CONECT C49 3 C46 H49 C50 CONECT C50 3 C49 H50 C51 CONECT C51 3 C50 H51 C52 CONECT C52 3 C51 H52 C53 CONECT C53 3 C46 C52 H53 CONECT O59 1 S44 CONECT O60 1 S44 CONECT HO7 1 O7 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H14 1 O14 CONECT H21 1 C21 CONECT H28 1 N28 CONECT H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H23 1 C23 CONECT H24 1 C24 END HET 598 61 HETNAM 598 6-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}-3- HETNAM 2 598 (CARBOXYMETHOXY)THIENO[3,2-B][1]BENZOTHIOPHENE-2- HETNAM 3 598 CARBOXYLIC ACID FORMUL 598 C25 H24 N2 O7 S3 RESIDUE 59A 38 CONECT C2 4 O1 C3 H2 C7 CONECT O1 2 C2 C3 CONECT C3 4 C2 O1 C4 H3 CONECT C4 3 C3 N1 O4 CONECT O4 1 C4 CONECT N1 3 C4 C5 HN1 CONECT C5 4 N1 C6 H5 C10 CONECT C6 3 C5 O5 OA CONECT O5 2 C6 HO5 CONECT C10 4 C5 H10 C11 C12 CONECT C12 4 C10 1H12 2H12 C13 CONECT C11 4 C10 1H11 2H11 3H11 CONECT C13 4 C12 1H13 2H13 3H13 CONECT OA 1 C6 CONECT C7 3 C2 O2 O3 CONECT O2 1 C7 CONECT O3 2 C7 C8 CONECT C8 4 O3 1H8 2H8 C9 CONECT C9 4 C8 1H9 2H9 3H9 CONECT HO5 1 O5 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H2 1 C2 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 END HET 59A 38 HETSYN 59A CA059, N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)- HETSYN 2 59A L-ISOLEUCINE HETNAM 59A N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L- HETNAM 2 59A ISOLEUCINE FORMUL 59A C12 H19 N1 O6 RESIDUE 5AA 44 CONECT P 4 O5* O3P O1P O2P CONECT O3P 2 P 3HOP CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 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 1H9 2H9 3H9 CONECT C10 4 N6 1H10 2H10 3H10 CONECT C2* 4 C1* C3* O2* H2* CONECT O2* 2 C2* H1 CONECT C3* 4 C4* C2* N3* H3* CONECT N3* 3 C3* 1H3* 2H3* CONECT O1P 1 P CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT H3* 1 C3* CONECT 1H3* 1 N3* CONECT 2H3* 1 N3* CONECT H2* 1 C2* CONECT H1 1 O2* CONECT 2HOP 1 O2P 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 1HN6 2HN6 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' 1H5' 2H5' 3H5' CONECT O4' 2 C1' C4' CONECT O2' 2 C2' 'HO2 CONECT O3' 2 C3' 'HO3 CONECT H2 1 C2 CONECT H8 1 C8 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 3H5' 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 N17 H16 C9 CONECT C9 4 C8 H15 H14 C10 CONECT C10 4 C9 1H1 3H1 2H1 CONECT N17 3 C8 C19 H18 CONECT C19 4 N17 N20 C23 H19 CONECT N20 3 C19 1H2 2H2 CONECT C23 3 C19 C28 C24 CONECT C28 3 C23 H29 C30 CONECT C30 3 C28 1H3 C32 CONECT C24 3 C23 C26 H25 CONECT C26 3 C24 C32 H27 CONECT C32 3 C30 C26 C33 CONECT C33 3 C32 C34 O38 CONECT O38 2 C33 C39 CONECT C34 3 C33 H35 C36 CONECT C36 3 C34 H37 C39 CONECT C39 3 O38 C36 C40 CONECT C40 3 C39 C41 C45 CONECT C45 3 C40 C47 H46 CONECT C47 3 C45 C49 H48 CONECT C41 3 C40 2H4 C43 CONECT C43 3 C41 H44 C49 CONECT C49 3 C47 C43 C50 CONECT C50 4 C49 N54 N51 H50 CONECT N51 3 C50 2H5 3H5 CONECT N54 3 C50 H55 C56 CONECT C56 4 N54 H57 C65 C58 CONECT C65 4 C56 H67 H66 C68 CONECT C68 4 C65 H70 H69 1H7 CONECT C58 4 C56 H59 H60 C61 CONECT C61 4 C58 H64 2H6 3H6 CONECT 1H2 1 N20 CONECT 2H2 1 N20 CONECT H18 1 N17 CONECT H16 1 C8 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H2 1 C1 CONECT H4 1 C1 CONECT H3 1 C1 CONECT H15 1 C9 CONECT H14 1 C9 CONECT 1H1 1 C10 CONECT 3H1 1 C10 CONECT 2H1 1 C10 CONECT H29 1 C28 CONECT 1H3 1 C30 CONECT H27 1 C26 CONECT H25 1 C24 CONECT H35 1 C34 CONECT H37 1 C36 CONECT 2H4 1 C41 CONECT H44 1 C43 CONECT H48 1 C47 CONECT H46 1 C45 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 1H7 1 C68 CONECT H59 1 C58 CONECT H60 1 C58 CONECT H64 1 C61 CONECT 2H6 1 C61 CONECT 3H6 1 C61 CONECT 2H5 1 N51 CONECT 3H5 1 N51 CONECT H19 1 C19 CONECT H50 1 C50 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 1H1 2H1 CONECT C3 3 O14 O2 N4 CONECT C7 3 N20 N23 C6 CONECT C8 3 C1 C13 C9 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 C5 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C22 3 C25 O21 N23 CONECT N23 2 C7 C22 CONECT N26 3 C27 C25 C31 CONECT C27 4 N26 C28 1H27 2H27 CONECT N29 3 C32 C28 C30 CONECT C30 4 N29 C31 1H30 2H30 CONECT C31 4 N26 C30 1H31 2H31 CONECT C32 3 N29 O34 C33 CONECT C33 4 C32 C35 1H33 2H33 CONECT C35 4 C33 C36 1H35 2H35 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 1H17 2H17 CONECT C18 4 C17 N19 1H18 2H18 CONECT N19 3 C18 1H19 2H19 CONECT N20 2 C7 O21 CONECT O21 2 C22 N20 CONECT O24 2 C6 HO24 CONECT C25 4 C22 N26 1H25 2H25 CONECT C28 4 C27 N29 1H28 2H28 CONECT O34 1 C32 CONECT C36 4 C35 C37 1H36 2H36 CONECT C37 3 C36 C39 C38 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 N19 CONECT 2H19 1 N19 CONECT HO24 1 O24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H36 1 C36 CONECT 2H36 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- HETNAM 2 5AM PHENYLBUTANOYL)PIPERAZIN-1-YL]METHYL}-1,2,4-OXADIAZOL- HETNAM 3 5AM 3-YL)METHYL]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 1HN 2HN CONECT F5 1 C5 CONECT F3 1 C3 CONECT HC2 1 C2 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT 1HN 1 N CONECT 2HN 1 N END HET 5AN 14 HETNAM 5AN 3,5-DIFLUOROANILINE FORMUL 5AN C6 H5 N1 F2 RESIDUE 5AP 45 CONECT CL2 1 C17 CONECT C17 3CL2 C16 C11 CONECT C16 3 C17 C14 H16 CONECT C14 3 C16 C13 CL1 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 N9 C19 CONECT C19 3 C10 C22 C20 CONECT C20 4 C19 1H20 2H20 N21 CONECT N21 3 C20 1H21 2H21 CONECT C22 3 C19 N23 N1 CONECT N23 3 C22 1H23 2H23 CONECT N9 2 C10 C2 CONECT C2 3 N9 N1 C3 CONECT N1 2 C22 C2 CONECT C3 3 C2 C8 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O25 CONECT O25 2 C5 C28 CONECT C28 4 O25 1H28 2H28 3H28 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 1H29 2H29 3H29 CONECT 1H23 1 N23 CONECT 2H23 1 N23 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 N21 CONECT 2H21 1 N21 CONECT H8 1 C8 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT H6 1 C6 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT H4 1 C4 END HET 5AP 45 HETNAM 5AP 5-(AMINOMETHYL)-6-(2,4-DICHLOROPHENYL)-2-(3,5- HETNAM 2 5AP DIMETHOXYPHENYL)PYRIMIDIN-4-AMINE FORMUL 5AP C19 H18 N4 O2 CL2 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* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* O3* C2* H3* CONECT O3* 2 C3* 3HO* CONECT C2* 4 C3* O2* C1* H2* CONECT O2* 2 C2* 2HO* 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 1H6 2H6 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 1H10 2H10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT 1H6 1 N6 CONECT 2H6 1 N6 CONECT H8 1 C8 CONECT H2 1 C2 CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H3* 1 C3* CONECT 3HO* 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H1S 1 N1S CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 END HET 5AS 43 HETNAM 5AS 5'-O-(N-ETHYL-SULFAMOYL)ADENOSINE FORMUL 5AS C12 H18 N6 O6 S1 RESIDUE 5AT 32 CONECT N5* 31HN5 2HN5 C5* CONECT N1 3 C6 C2 C1* CONECT C6 3 N1 H6 C5 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 H3 C4 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* 41H2* C1* C3* 2H2* CONECT C5* 4 N5* 1H5* 2H5* C4* CONECT C4* 4 C5* H4* O4* C3* CONECT O4* 2 C4* C1* CONECT C1* 4 N1 C2* O4* H1* CONECT C3* 4 C2* C4* H3* O3* CONECT O3* 2 C3* H3T CONECT 1HN5 1 N5* CONECT 2HN5 1 N5* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H6 1 C6 CONECT H3 1 N3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H3T 1 O3* END HET 5AT 32 HETNAM 5AT 5'-AMINO-5'-DEOXYTHYMIDINE FORMUL 5AT C10 H15 N3 O4 RESIDUE 5AX 29 CONECT C4 4 C3 O4 C5 H4 CONECT C5 4 C4 O5 C6 H5 CONECT C6 4 C5 O6 1H6 2H6 CONECT C7 3 C8 O7 N2 CONECT C8 4 C7 1H8 2H8 3H8 CONECT C1 4 C2 O5 1H1 2H1 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H1 1 C1 CONECT 2H1 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 1H22 2H22 CONECT C21 4 N22 C20 1H21 2H21 CONECT C20 4 C21 N19 1H20 2H20 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 1H22 1 N22 CONECT 2H22 1 N22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 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) HETNAM 2 5BN BENZO[CD]INDOL-2(1H)-ONE FORMUL 5BN C17 H15 N4 O1 F1 RESIDUE 5BR 17 CONECT BR1 1 C1 CONECT C1 4BR1 C2 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 1H5 2H5 3H5 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 END HET 5BR 17 HETNAM 5BR 1-BROMOPENTANE FORMUL 5BR C5 H11 BR1 RESIDUE 5BU 34 CONECT P 4 O5* O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* H4* C3* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* H3* O3* CONECT O3* 2 C3* H3T CONECT C2* 4 C3* O2* H2* C1* CONECT O2* 2 C2* 2HO* CONECT C1* 4 O4* C2* H1* N1 CONECT N1 3 C1* C6 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT C5 3 C4 C6 BR CONECT C6 3 N1 C5 H6 CONECT BR 1 C5 CONECT 2HO* 1 O2* CONECT H2* 1 C2* CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H6 1 C6 CONECT H3 1 N3 END HET 5BU 34 HETNAM 5BU 5-BROMO-URIDINE-5'-MONOPHOSPHATE FORMUL 5BU C9 H12 N2 O9 BR1 P1 RESIDUE 5CA 48 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG 1HB 2HB 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* 1H5* 2H5* 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* 2HO* 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 1H6 2H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H2 1 C2 CONECT H8 1 C8 CONECT 1H6 1 N6 CONECT 2H6 1 N6 CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H3S 1 N3S CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 SG CONECT H 1 N CONECT HN2 1 N END HET 5CA 48 HETNAM 5CA 5'-O-(N-(L-CYSTEINYL)-SULFAMOYL)ADENOSINE FORMUL 5CA C13 H19 N7 O7 S2 RESIDUE 5CB 52 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 3CL2 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 1H13 2H13 CONECT N14 3 C13 C15 H14 CONECT C15 3 N14 C16 O32 CONECT C16 4 C15 N18 1H16 2H16 CONECT C17 3CL3 N18 C19 CONECT N18 3 C16 C17 C20 CONECT C19 3 C17 N21 H19 CONECT C20 3 O1 N18 C22 CONECT N21 2 C19 C22 CONECT C22 3 C20 N21 N23 CONECT N23 3 C22 C24 H23 CONECT C24 4 N23 C25 1H24 2H24 CONECT C25 4 C24 C27 1H25 2H25 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 1H13 1 C13 CONECT 2H13 1 C13 CONECT H14 1 N14 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H19 1 C19 CONECT H23 1 N23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 END HET 5CB 52 HETNAM 5CB N-(5-CHLORO-BENZO[B]THIOPHEN-3-YLMETHYL)-2-[6-CHLORO- HETNAM 2 5CB OXO-3-(2-PYRIDIN-2-YL-ETHYLAMINO)-2H-PYRAZIN-1-YL]- HETNAM 3 5CB ACETAMIDE FORMUL 5CB C22 H20 N5 O2 CL2 S1 RESIDUE 5CD 31 CONECT N9 3 C1* C8 C4 CONECT C8 3 N9 H8 N7 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 H2 N1 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 1H6N 2H6N CONECT O2* 2 H2* C2* CONECT C2* 4 O2* C1* HA C3* CONECT C3* 4 C2* C4* H3* O3* CONECT O3* 2 C3* HB CONECT C4* 4 C3* C5* O4* H4* CONECT C5* 4 C4* CL 1H5* 2H5* CONECT CL 1 C5* CONECT O4* 2 C4* C1* CONECT C1* 4 N9 C2* O4* H1* CONECT H8 1 C8 CONECT H1* 1 C1* CONECT H2 1 C2 CONECT 1H6N 1 N6 CONECT 2H6N 1 N6 CONECT H2* 1 O2* CONECT HA 1 C2* CONECT H3* 1 C3* CONECT HB 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* END HET 5CD 31 HETNAM 5CD 5'-CHLORO-5'-DEOXYADENOSINE FORMUL 5CD C10 H12 N5 O3 CL1 RESIDUE 5CG 32 CONECT CL5* 1 C5* CONECT C5* 4CL5* C4* 1H5* 2H5* 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H8 1 C8 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 END HET 5CG 32 HETNAM 5CG 5'-CHLORO-5'-DEOXY-GUANOSINE FORMUL 5CG C10 H12 N5 O4 CL1 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 C6 C5A CONECT C5A 4 C5 1H5A 2H5A 3H5A CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 1HN4 2HN4 CONECT C1* 4 N1 C2* O4* H1* CONECT C2* 4 C1* C3* 1H2* 2H2* 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* 1H5* 2H5* CONECT O5* 2 C5* P CONECT P 4 O5* O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 3H5A 1 C5A CONECT H6 1 C6 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P 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 N1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C7 4 C11 C8 1H7 2H7 CONECT C8 4 C7 N1 1H8 2H8 CONECT C9 4 C10 N1 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C7 C10 C12 H11 CONECT C12 4 C11 1H12 2H12 3H12 CONECT C13 4 C4 O1 1H13 2H13 CONECT C14 3 C15 N2 O2 CONECT C15 3 C14 O3 C16 CONECT C16 3 C15 C17 H16 CONECT C19 2 N3 C18 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 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- HETNAM 2 5CN METHYL-PIPERIDIN-1-YL)-PHENYL]-AMIDE FORMUL 5CN C19 H21 N3 O3 RESIDUE 5CS 32 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG 1HB 2HB 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 1HN 2HN 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 1HE 2HE CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HXT 1 OXT CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT HX 1 NX CONECT HF 1 CF CONECT HI 1 CI CONECT 1HN 1 NI CONECT 2HN 1 NI CONECT HJ1 1 OJ1 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 1H17 2H17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT C7 3 C15 C5 C8 CONECT C8 3 C7 N10 C9 CONECT N10 2 C8 N4 CONECT C9 4 C8 1H9 2H9 3H9 CONECT C5 3 C7 C6 N4 CONECT C6 4 C5 1H6 2H6 3H6 CONECT N4 3 N10 C5 C3 CONECT C3 3 N4 C11 C2 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 1H14 2H14 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT 1H14 1 N14 CONECT 2H14 1 N14 CONECT H1 1 C1 CONECT H2 1 C2 END HET 5DE 36 HETNAM 5DE 1-(4-AMINOPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE-4- HETNAM 2 5DE CARBOXYLIC ACID ETHYL ESTER FORMUL 5DE C14 H17 N3 O2 RESIDUE 5DS 25 CONECT C1 4 N1 1H1 2H1 3H1 CONECT N1 3 C1 C2 C3 CONECT C2 4 N1 1H2 2H2 3H2 CONECT C3 3 N1 N2 S1 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 1HN4 2HN4 CONECT S2 4 C5 N5 O2 O3 CONECT O2 1 S2 CONECT O3 1 S2 CONECT N5 3 S2 1HN5 2HN5 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT H5 1 C5 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT 1HN5 1 N5 CONECT 2HN5 1 N5 END HET 5DS 25 HETNAM 5DS (R)-1-AMINO-1-[5-(DIMETHYLAMINO)-1,3,4-THIADIAZOL-2- HETNAM 2 5DS YL]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 H19 C15 CONECT C15 3 C19 C10 F20 CONECT F20 1 C15 CONECT C10 3 C16 C15 N5 CONECT N5 3 C10 HN5 C2 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 H9 C4 CONECT C4 3 C9 H4 C1 CONECT C1 3 C2 C4 C3 CONECT C3 3 C1 N8 O7 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 H18 C22 CONECT C22 4 N18 1H22 2H22 C24 CONECT C24 4 C22 1H24 2H24 N26 CONECT N26 3 C24 C28 C27 CONECT C27 4 N26 C29 1H27 2H27 CONECT C29 4 C27 O31 1H29 2H29 CONECT O31 2 C29 C30 CONECT C30 4 O31 C28 1H30 2H30 CONECT C28 4 N26 C30 1H28 2H28 CONECT HN5 1 N5 CONECT H16 1 C16 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H9 1 C9 CONECT H4 1 C4 CONECT H18 1 N18 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H27 1 C27 CONECT 2H27 1 C27 END HET 5EA 50 HETNAM 5EA 5-{3,4-DIFLUORO-2-[(2-FLUORO-4-IODOPHENYL)AMINO] HETNAM 2 5EA PHENYL}-N-(2-MORPHOLIN-4-YLETHYL)-1,3,4-OXADIAZOL-2- HETNAM 3 5EA AMINE FORMUL 5EA C20 H19 N5 O2 F3 I1 RESIDUE 5EE 35 CONECT S19 4 N22 O20 O21 C24 CONECT O20 1 S19 CONECT O21 1 S19 CONECT N22 3 S19 N1 H22 CONECT C24 3 S19 C30 S3 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 1H1 2H1 CONECT C2 3 C1 C4 C3 CONECT C4 3 C2 C5 H4 CONECT C5 3 C4 C8 H5 CONECT C6 3 C3 C8 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 S1 C7 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 H5 1 C5 CONECT H4 1 C4 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H14 1 C14 CONECT H22 1 N22 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H27 1 C27 CONECT H3 1 C3 END HET 5EE 35 HETNAM 5EE 5R-(3,4-DICHLOROPHENYLMETHYL)-3-(2- HETNAM 2 5EE THIOPHENESULFONYLAMINO)-4-OXO-2-THIONOTHIAZOLIDINE FORMUL 5EE C14 H10 N2 O3 CL2 S4 RESIDUE 5FA 57 CONECT N9 3 C1* C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 1H6 2H6 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* 1H5* 2H5* CONECT C4* 4 C5* O4* H4* C3* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* H3* O3* CONECT O3* 2 C3* H3T CONECT C2* 4 C3* O2* H2* C1* CONECT O2* 2 C2* 2HO* 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 2HO* 1 O2* CONECT H2* 1 C2* CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H2A 1 O2A CONECT H2B 1 O2B CONECT H1G 1 O1G CONECT H2D 1 O2D CONECT H2E 1 O2E CONECT H3E 1 O3E CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H2 1 C2 CONECT 1H6 1 N6 CONECT 2H6 1 N6 CONECT H8 1 C8 END HET 5FA 57 HETNAM 5FA ADENOSINE-5'-PENTAPHOSPHATE FORMUL 5FA C10 H18 N5 O19 P5 RESIDUE 5FC 36 CONECT P 4 O5* O2P O3P O1P CONECT O2P 2 P 2HOP CONECT O1P 1 P CONECT O5* 2 P C5* CONECT N1 3 C2 C6 C1* CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 1HN4 2HN4 CONECT C5 3 C6 C4 C5A CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* O4* 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 C5A 3 C5 O5A H5A CONECT O5A 1 C5A CONECT O3P 2 P 3HOP CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT H6 1 C6 CONECT H5A 1 C5A CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P 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 28 CONECT O2* 2 C2* HO2 CONECT C2* 4 O2* C3* C1* H2* CONECT C3* 3 C2* O3* C4* CONECT O3* 2 C3* HO3 CONECT C4* 4 C3* C5* O4* H4* CONECT C5* 4 C4* F19 1H5* 2H5* 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 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 1 C6 CONECT HC2 1 C2 CONECT HC8 1 C8 CONECT H2* 1 C2* CONECT HO2 1 O2* CONECT HO3 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H1* 1 C1* END HET 5FD 28 HETNAM 5FD 5'-FLUORO-5'-DEOXYADENOSINE FORMUL 5FD C10 H9 N5 O3 F1 RESIDUE 5FE 96 CONECT F6 1 C25 CONECT C25 4 F6 C4 F4 F5 CONECT F4 1 C25 CONECT F5 1 C25 CONECT C4 4 C25 C3 N5 H4 CONECT C3 4 C4 C2 O3 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 C1 1H2 2H2 CONECT C1 3 C2 O1 O2 CONECT O2 1 C1 CONECT O1 2 C1 CA CONECT CA 4 O1 1HA 2HA 3HA 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 1H29 2H29 3H29 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 O9 C10 CONECT O9 1 C9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C11 H1 CONECT C12 4 C11 N14 C13 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 N17 C33 H16 CONECT C33 4 C16 C35 C34 H33 CONECT C35 4 C33 1H35 2H35 3H35 CONECT C34 4 C33 1H34 2H34 3H34 CONECT N17 3 C16 C18 H17 CONECT C18 3 N17 O18 C19 CONECT O18 1 C18 CONECT C19 4 C18 N20 C36 H19 CONECT C36 4 C19 C38 C37 H36 CONECT C38 4 C36 1H38 2H38 3H38 CONECT C37 4 C36 1H37 2H37 3H37 CONECT N20 3 C19 C21 H20 CONECT C21 3 N20 O21 C22 CONECT O21 1 C21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C39 C24 H23 CONECT C39 4 C23 1H39 2H39 3H39 CONECT C24 4 C23 1H24 2H24 3H24 CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 3HA 1 CA CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT HN8 1 N8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 C11 CONECT H1 1 O11 CONECT H12 1 C12 CONECT H14 1 N14 CONECT H16 1 C16 CONECT H17 1 N17 CONECT H19 1 C19 CONECT H20 1 N20 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H23 1 C23 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT H36 1 C36 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 1 C38 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT H33 1 C33 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 END HET 5FE 96 HETNAM 5FE 5,5,5-TRIFLUORO-3-HYDROXY-4-[2-(5,5,5-TRIFLUORO-3- HETNAM 2 5FE HYDROXY-4-{3-METHYL-2-[3-METHYL-2-(3-METHYL- HETNAM 3 5FE BUTYRYLAMINO)-BUTYRYLAMINO]-BUTYRYLAMINO}- HETNAM 4 5FE PENTANOYLAMINO)-PROPIONYLAMINO]-PENTANOIC ACID METHYL HETNAM 5 5FE ESTER FORMUL 5FE C29 H47 N5 O9 F6 RESIDUE 5FP 93 CONECT F6 1 C25 CONECT C25 4 F6 C4 F4 F5 CONECT F4 1 C25 CONECT F5 1 C25 CONECT C4 4 C25 N5 C3 H4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 C1 1H2 2H2 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 C7 O6 CONECT O6 1 C6 CONECT C7 4 C6 N8 C29 H7 CONECT C29 4 C7 1H29 2H29 3H29 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 C10 O9 CONECT O9 1 C9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 O11 H11 CONECT O11 2 C11 H1 CONECT C12 4 C11 N14 C13 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 C16 O15 CONECT O15 1 C15 CONECT C16 4 C15 N17 C33 H16 CONECT C33 4 C16 C35 C34 H33 CONECT C35 4 C33 1H35 2H35 3H35 CONECT C34 4 C33 1H34 2H34 3H34 CONECT N17 3 C16 C18 H17 CONECT C18 3 N17 C19 O18 CONECT O18 1 C18 CONECT C19 4 C18 N20 C36 H19 CONECT C36 4 C19 C38 C37 H36 CONECT C38 4 C36 1H38 2H38 3H38 CONECT C37 4 C36 1H37 2H37 3H37 CONECT N20 3 C19 C21 H20 CONECT C21 3 N20 C22 O21 CONECT O21 1 C21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C39 C24 H23 CONECT C39 4 C23 1H39 2H39 3H39 CONECT C24 4 C23 1H24 2H24 3H24 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H20 1 N20 CONECT H19 1 C19 CONECT H36 1 C36 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 1 C38 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT H17 1 N17 CONECT H16 1 C16 CONECT H33 1 C33 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT H14 1 N14 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H1 1 O11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT HN8 1 N8 CONECT H7 1 C7 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT HN5 1 N5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HO2 1 O2 END HET 5FP 93 HETNAM 5FP 5,5,5-TRIFLUORO-3-HYDROXY-4-[2-(5,5,5-TRIFLUORO-3- HETNAM 2 5FP HYDROXY-4-{3-METHYL-2-[3-METHYL-2-(3-METHYL- HETNAM 3 5FP BUTYRYLAMINO)-BUTYRYLAMINO]-BUTYRYLAMINO}- HETNAM 4 5FP PENTANOYLAMINO)-PROPIONYLAMINO]-PENTANOIC ACID FORMUL 5FP C28 H45 N5 O9 F6 RESIDUE 5GP 38 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H8 1 C8 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 END HET 5GP 38 HETNAM 5GP GUANOSINE-5'-MONOPHOSPHATE FORMUL 5GP C10 H14 N5 O8 P1 RESIDUE 5H 38 CONECT S19 4 N22 O20 O21 C24 CONECT O20 1 S19 CONECT O21 1 S19 CONECT N22 3 S19 N1 H22 CONECT C24 3 S19 C30 C25 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 1H1 2H1 CONECT C2 3 C1 C3 C4 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 S1 C7 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 H6 1 C6 CONECT H3 1 C3 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H14 1 C14 CONECT H22 1 N22 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H4 1 C4 CONECT H5 1 C5 END HET 5H 38 HETNAM 5H 5R-(4-BROMOPHENYLMETHYL)-3-(BENZENESULFONYLAMINO)-4- HETNAM 2 5H OXO-2-THIONOTHIAZOLIDINE FORMUL 5H C16 H13 N2 O3 BR1 S3 RESIDUE 5HA 79 CONECT C1 4 C2 C3 1H1 2H1 CONECT C2 4 C1 N1 C3 H2 CONECT C3 4 C1 C2 1H3 2H3 CONECT N1 3 C2 C4 HN1 CONECT C4 4 N1 C5 1H4 2H4 CONECT C5 4 C4 C6 O3 H5 CONECT C6 4 C5 N2 C8 H6 CONECT N2 3 C6 C7 HN2 CONECT C7 3 N2 C9 O2 CONECT O2 1 C7 CONECT O3 2 C5 HO3 CONECT C8 4 C6 C29 1H8 2H8 CONECT C9 3 C7 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C15 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 N3 CONECT C14 3 C9 C13 H14 CONECT C15 3 C11 N4 O4 CONECT N3 3 C13 C16 S1 CONECT O4 1 C15 CONECT C16 4 N3 1H16 2H16 3H16 CONECT S1 4 N3 C23 O5 O6 CONECT C23 4 S1 1H23 2H23 3H23 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 1H18 2H18 3H18 CONECT C30 3 C17 C35 C31 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 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H17 1 C17 CONECT HN4 1 N4 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H12 1 C12 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H5 1 C5 CONECT HO3 1 O3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H31 1 C31 END HET 5HA 79 HETNAM 5HA N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2- HETNAM 2 5HA HYDROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'- HETNAM 3 5HA [(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE FORMUL 5HA C31 H38 N4 O5 S1 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 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 3 N CG OD CONECT OD 1 CD CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 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* H5T CONECT C5* 4 O5* C4* 1H5* 2H5* 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* C1* 1H2* 2H2* 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 1H5M 2H5M 3H5M CONECT O5 2 C5 HO5 CONECT C6 4 N1 C5 1H6 2H6 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT HO5 1 O5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H3 1 N3 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H5T 1 O5* END HET 5HT 34 HETNAM 5HT 5-HYDROXY-THYMIDINE FORMUL 5HT C10 H16 N2 O6 RESIDUE 5HU 38 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 1H2* 2H2* CONECT C1* 4 O4* C2* N1 HC1* CONECT N1 3 C1* 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 C5A C6 CONECT C5A 4 C5 O5B 1H5A 2H5A CONECT C6 3 N1 C5 HC6 CONECT O5B 2 C5A HO5B CONECT HO2P 1 O2P CONECT HO3P 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT HC4* 1 C4* CONECT HC3* 1 C3* CONECT HO3* 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT HC1* 1 C1* CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT HC6 1 C6 CONECT HO5B 1 O5B END HET 5HU 38 HETNAM 5HU 5-HYDROXYMETHYLURIDINE-2'-DEOXY-5'-MONOPHOSPHATE FORMUL 5HU C10 H16 N2 O9 P1 RESIDUE 5I5 32 CONECT N1 2 C4 C1 CONECT C1 3 N1 N4 C2 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 1HN4 2HN4 CONECT C7 4 O2 C8 C10 H7 CONECT C8 4 C7 O1 C9 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 1H11 2H11 3H11 CONECT H4 1 C4 CONECT H6 1 C6 CONECT 1HN4 1 N4 CONECT 2HN4 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 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 END HET 5I5 32 HETSYN 5I5 5'-DEOXY-5-IODOTUBERCIDIN; (2R,3R,4S,5R)-2-(4-AMINO-5- HETSYN 2 5I5 IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(METHYL) HETSYN 3 5I5 TETRAHYDROFURAN-3,4-DIOL HETNAM 5I5 7-(5-DEOXY-BETA-D-RIBOFURANOSYL)-5-IODO-7H-PYRROLO[2, HETNAM 2 5I5 3-D]PYRIMIDIN-4-AMINE FORMUL 5I5 C11 H13 N4 O3 I1 RESIDUE 5IC 35 CONECT O2* 22HO* C2* CONECT C2* 4 O2* H2* C3* C1* CONECT C3* 4 C2* H3* O3* C4* CONECT O3* 2 C3* H3T CONECT C4* 4 C3* H4* O4* C5* CONECT O4* 2 C4* C1* CONECT C1* 4 C2* O4* H1* N1 CONECT N1 3 C1* C6 C2 CONECT C6 3 N1 H6 C5 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 1H4 2H4 CONECT C5* 4 C4* 1H5* 2H5* O5* CONECT O5* 2 C5* P CONECT P 4 O5* O1P O3P O2P CONECT O1P 1 P CONECT O3P 2 P 3HOP CONECT O2P 2 P 2HOP CONECT 2HO* 1 O2* CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H6 1 C6 CONECT 1H4 1 N4 CONECT 2H4 1 N4 CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P END HET 5IC 35 HETNAM 5IC 5-IODO-CYTIDINE-5'-MONOPHOSPHATE FORMUL 5IC C9 H13 N3 O8 I1 P1 RESIDUE 5ID 33 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' 1H5' 2H5' 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 1H6N 2H6N 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 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H8 1 C8 CONECT 1H6N 1 N6 CONECT 2H6N 1 N6 CONECT H2 1 C2 CONECT HA 1 O2' 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] HETNAM 2 5ID PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4- HETNAM 3 5ID DIOL FORMUL 5ID C11 H13 N4 O4 I1 RESIDUE 5IG 55 CONECT C1 3 C4 N1 N3 CONECT N1 2 C1 C2 CONECT C2 3 N1 N4 N2 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 C6 CONECT C4 3 C1 C3 C12 CONECT N3 3 C1 1HN3 2HN3 CONECT N4 3 C2 1HN4 2HN4 CONECT C6 4 C3 1H6 2H6 C5 CONECT C7 3 C12 H7 C8 CONECT C8 3 C7 H8 C9 CONECT C9 3 C8 O3 C10 CONECT C10 3 C9 N5 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C4 C7 C11 CONECT O3 2 C9 C14 CONECT C14 4 O3 C15 C20 C21 CONECT C15 3 C14 O4 N5 CONECT N5 3 C10 C15 C16 CONECT C16 4 N5 1H16 2H16 C17 CONECT C17 4 C16 1H17 2H17 C18 CONECT C18 4 C17 1H18 2H18 O1 CONECT O1 2 C18 C19 CONECT C19 4 O1 1H19 2H19 3H19 CONECT C21 4 C14 1H21 2H21 3H21 CONECT C20 4 C14 1H20 2H20 3H20 CONECT O4 1 C15 CONECT C5 4 C6 1H5 2H5 3H5 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 END HET 5IG 55 HETNAM 5IG 6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3- HETNAM 2 5IG METHOXYPROPYL)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE FORMUL 5IG C20 H27 N5 O3 RESIDUE 5IN 73 CONECT C1 4 O2 1H1 2H1 C35 CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 1H3 2H3 CONECT C4 4 C3 N5 H4 C22 CONECT N5 3 C4 C6 HN5 CONECT C6 3 N5 C7 O21 CONECT C7 4 C6 C19 H7 N8 CONECT N8 3 C7 HN8 S9 CONECT S9 4 N8 O17 O18 C10 CONECT C10 4 S9 1H10 2H10 C11 CONECT C11 3 C10 C16 C12 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 1H19 2H19 CONECT O20 2 C19 H20 CONECT O21 1 C6 CONECT C22 3 C4 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 H24 C25 CONECT C25 4 N24 1H25 2H25 C26 CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 H27 C28 CONECT C28 3 C27 H28 C29 CONECT C29 3 C28 C30 C32 CONECT C30 3 C29 H30 C31 CONECT C31 3 C26 C30 H31 CONECT C32 3 C29 N33 N34 CONECT N33 2 C32 H33 CONECT N34 3 C32 1H34 2H34 CONECT C35 3 C1 C36 C40 CONECT C36 3 C35 H36 C37 CONECT C37 3 C36 H37 C38 CONECT C38 3 C37 H38 C39 CONECT C39 3 C38 H39 C40 CONECT C40 3 C35 C39 H40 CONECT H20 1 O20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT HN5 1 N5 CONECT H4 1 C4 CONECT H24 1 N24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 N33 CONECT 1H34 1 N34 CONECT 2H34 1 N34 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H1 1 C1 CONECT 2H1 1 C1 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) HETNAM 2 5IN METHYL]BENZYL}-O-BENZYL-L-SERINAMIDE FORMUL 5IN C28 H33 N5 O6 S1 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 1HAJ 2HAJ 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 1HAJ 1 NAJ CONECT 2HAJ 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 O5* O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* O4* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* *HO3 CONECT C2* 4 C3* C1* 1H2* 2H2* 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 I5 CONECT I5 1 C5 CONECT C6 3 N1 C5 H6 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 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 N2 O8 I1 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* 1H2* 2H2* 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* 1H5* 2H5* CONECT O5* 2 C5* P CONECT P 4 O5* O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P END HET 5IU 33 HETNAM 5IU 5-IODO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE FORMUL 5IU C9 H12 N2 O8 I1 P1 RESIDUE 5MB 18 CONECT N3 3 C2 C3A 1HN3 CONECT N1 2 C2 C7A CONECT C2 3 N3 N1 1H2 CONECT C7A 3 N1 C3A C7 CONECT C3A 3 N3 C7A C4 CONECT C4 3 C3A C5 1H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 1H6 CONECT C7 3 C7A C6 1H7 CONECT C8 4 C5 1H8 2H8 3H8 CONECT 1H2 1 C2 CONECT 1HN3 1 N3 CONECT 1H4 1 C4 CONECT 1H6 1 C6 CONECT 1H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 END HET 5MB 18 HETNAM 5MB 5-METHYLBENZIMIDAZOLE FORMUL 5MB C8 H8 N2 RESIDUE 5MC 38 CONECT P 4 O5* O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* O4* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* *HO3 CONECT C2* 4 C3* C1* O2* H2* 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 O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT N4 3 C4 1HN4 2HN4 CONECT C5 3 C4 C6 CM5 CONECT C6 3 N1 C5 H6 CONECT CM5 4 C5 1HM5 2HM5 3HM5 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT 1HM5 1 CM5 CONECT 2HM5 1 CM5 CONECT 3HM5 1 CM5 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P 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' 1H5' 2H5' 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 1H5 2H5 3H5 CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3* CONECT C2' 4 C1' C3' 1H2' 2H2' CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT H3' 1 C3' CONECT H3* 1 O3' CONECT H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H5* 1 O5' 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 1HC4 2HC4 3HC4 CONECT C5 3 C2 N6 HC5 CONECT N6 3 C3 C5 HN6 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC5 1 C5 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 3HC4 1 C4 CONECT HN6 1 N6 END HET 5MP 13 HETNAM 5MP 5-METHYLPYRROLE FORMUL 5MP C5 H7 N1 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 C6 C5M CONECT C5M 4 C5 1H5M 2H5M 3H5M 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 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* 1H5* 2H5* CONECT O5* 2 C5* P CONECT P 4 O5* O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT HN3 1 N3 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P END HET 5MU 37 HETNAM 5MU 5-METHYLURIDINE 5'-MONOPHOSPHATE FORMUL 5MU C10 H15 N2 O9 P1 RESIDUE 5NC 33 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* 3HO* CONECT C2* 4 C3* C1* 1H2* 2H2* CONECT C1* 4 O4* C2* N1 1H1* CONECT N1 3 C1* C6 C2 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 1HN4 2HN4 CONECT N5 2 C4 C6 CONECT C6 3 N1 N5 H6 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 3HO* 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT 1H1* 1 C1* CONECT 1HN4 1 N4 CONECT 2HN4 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 N8 O2 O3 CONECT O2 1 C1 CONECT O3 2 C1 C4 CONECT C4 4 O3 C5 C6 C7 CONECT C5 4 C4 1H5 2H5 3H5 CONECT C6 4 C4 1H6 2H6 3H6 CONECT C7 4 C4 1H7 2H7 3H7 CONECT N8 3 C1 C9 HN8 CONECT C9 4 N8 C16 C10 H9 CONECT C10 4 C9 C15 C11 H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C10 C14 1H15 2H15 CONECT C16 3 C9 N20 O17 CONECT O17 1 C16 CONECT C18 3 N27 O19 C21 CONECT O19 1 C18 CONECT N20 3 C16 C25 C21 CONECT C21 4 C18 N20 C22 H21 CONECT C22 4 C21 C23 C26 H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 N20 C24 C26 H25 CONECT C26 4 C22 C25 1H26 2H26 CONECT N27 3 C18 C28 H27 CONECT C28 4 N27 C29 C34 H28 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 4 C29 C31 1H30 2H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 4 C31 1H32 2H32 3H32 CONECT O33 1 C34 CONECT C34 3 C28 O33 C40 CONECT O35 1 C40 CONECT N36 3 C40 C37 H36 CONECT C37 4 N36 C38 1H37 2H37 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 C48 C44 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 1H52 2H52 3H52 CONECT C53 4 N51 1H53 2H53 3H53 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT H28 1 C28 CONECT H27 1 N27 CONECT H21 1 C21 CONECT H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H9 1 C9 CONECT HN8 1 N8 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT H10 1 C10 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H36 1 N36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT H41 1 N41 CONECT H42 1 C42 CONECT H48 1 C48 CONECT H47 1 C47 CONECT H46 1 C46 CONECT H45 1 C45 CONECT H44 1 C44 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT 3H52 1 C52 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 3H53 1 C53 END HET 5NH 111 HETNAM 5NH 1,1-DIMETHYLETHYL [1-CYCLOHEXYL-2-[3-[[[1-[2-[[2-[[2- HETNAM 2 5NH (DIMETHYLAMINO)-2-OXO-1-PHENYLETHYL]AMINO]-2-OXOETHYL] HETNAM 3 5NH AMINO]-1,2-DIOXOETHYL]PENTYL]AMINO]CARBONYL]-2- HETNAM 4 5NH AZABICYCLO[2.2.1]HEPTAN-2-YL]-2-OXOETHYL]CARBAMATE FORMUL 5NH C39 H58 N6 O8 RESIDUE 5NI 17 CONECT C6 3 C7 C5 1H6 CONECT C7 3 C6 C8 1H7 CONECT C8 3 C7 C9 N1 CONECT C9 3 C8 C4 C3 CONECT C4 3 C9 C5 1H4 CONECT C5 3 C6 C4 N10 CONECT N1 3 C8 N2 1HN1 CONECT N2 2 N1 C3 CONECT C3 3 C9 N2 1H3 CONECT N10 3 C5 O11 O12 CONECT O11 1 N10 CONECT O12 1 N10 CONECT 1H3 1 C3 CONECT 1HN1 1 N1 CONECT 1H4 1 C4 CONECT 1H7 1 C7 CONECT 1H6 1 C6 END HET 5NI 17 HETNAM 5NI 5-NITROINDAZOLE FORMUL 5NI C7 H5 N3 O2 RESIDUE 5OB 19 CONECT N3 3 C2 C3A 1NH3 CONECT N1 2 C2 C7A CONECT C2 3 N3 N1 1H2 CONECT C7A 3 N1 C3A C7 CONECT C3A 3 N3 C7A C4 CONECT C4 3 C3A C5 1H4 CONECT C5 3 C4 C6 O10 CONECT C6 3 C5 C7 1H6 CONECT C7 3 C7A C6 1H7 CONECT O10 2 C5 C11 CONECT C11 4 O10 1H11 2H11 3H11 CONECT 1H2 1 C2 CONECT 1NH3 1 N3 CONECT 1H4 1 C4 CONECT 1H6 1 C6 CONECT 1H7 1 C7 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 END HET 5OB 19 HETNAM 5OB 5-METHOXYBENZIMIDAZOLE FORMUL 5OB C8 H8 N2 O1 RESIDUE 5OP 55 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 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 1H11 2H11 CONECT C12 3 C11 O2 C13 CONECT O2 1 C12 CONECT C13 4 C9 C12 C14 H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 3 C19 O3 O5 CONECT O3 2 C20 HO3 CONECT O4 1 C6 CONECT O5 1 C20 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HO1 1 O1 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 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 HETNAM 2 5OP ACID FORMUL 5OP C20 H30 O5 RESIDUE 5PA 39 CONECT C4 3 C4A C5 C3 CONECT C4A 4 C4 N 1H4A 2H4A CONECT P 4 O1P O2P O3P O4P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O4P 2 P C5A CONECT C5A 4 O4P C5 1H5A 2H5A 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 1H2A 2H2A 3H2A 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 1H9 2H9 CONECT C10 4 C8 C9 1H10 2H10 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT HO3 1 O3 CONECT H6 1 C6 CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT HO8 1 O8 CONECT HN 1 N END HET 5PA 39 HETSYN 5PA N-PYRIDOXYL-1-AMINO-CYCLOPROPANECARBOXYLIC ACID-5- HETSYN 2 5PA MONOPHOSPHATE 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 O3P 2 P 3HOP CONECT P 4 O3P O5* O1P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT C5* 4 C4* O5* 1H5* 2H5* 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* H3T CONECT C2* 4 C3* C1* 1H2* 2H2* CONECT C1* 4 O4* C2* N1 H1* CONECT N1 3 C1* C2 C6 CONECT C2 3 N1 N3 O2 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 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 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 CONECT H3T 1 O3* 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 C35 C25 H9 CONECT C25 4 C9 C26 1H25 2H25 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 1H36 2H36 3H36 CONECT O5 1 C35 CONECT C19 4 C16 C4 C20 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 1H4 2H4 CONECT C1 4 C4 C12 1H1 2H1 CONECT C12 4 C1 C8 1H12 2H12 CONECT C8 4 C12 N2 1H8 2H8 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 C27 C21 CONECT C21 3 C11 C23 H21 CONECT C23 3 C21 C15 C29 CONECT C29 3 C23 O17 O14 CONECT O17 2 C29 H17 CONECT O14 1 C29 CONECT C15 3 C23 C18 O10 CONECT O10 2 C15 H10 CONECT C18 3 C15 C27 H18 CONECT C27 3 C11 C18 H27 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT H9 1 C9 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H30 1 O30 CONECT H13 1 N13 CONECT H19 1 C19 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT HN2 1 N2 CONECT H27 1 C27 CONECT H18 1 C18 CONECT H10 1 O10 CONECT H21 1 C21 CONECT H17 1 O17 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H31 1 C31 END HET 5PH 64 HETNAM 5PH 5-[5-(1-CARBOXYMETHYL-2-OXO-PROPYLCARBAMOYL)-5-PHENYL- HETNAM 2 5PH PENTYLSULFAMOYL]-2-HYDROXY-BENZOIC ACID FORMUL 5PH C24 H28 N2 O9 S1 RESIDUE 5PI 82 CONECT C14 3 C5 O1 N5 CONECT O1 1 C14 CONECT N5 3 C14 C15 HN5 CONECT C15 4 N5 C18 C20 H15 CONECT C18 4 C15 C19 1H18 2H18 CONECT C19 4 C18 C2 1H19 2H19 CONECT C20 3 C15 O5 N6 CONECT O5 1 C20 CONECT N6 3 C20 C21 HN6 CONECT C21 4 N6 C25 1H21 2H21 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 1HN1 2HN1 CONECT C2 3 C19 N3 O2 CONECT O2 1 C2 CONECT N3 3 C2 1HN3 2HN3 CONECT C1 4 C28 C5 1H1 2H1 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 1H9 2H9 CONECT C8 4 C9 1H8 2H8 3H8 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 1H7 2H7 CONECT C10 4 C7 C11 1H10 2H10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H27 1 C27 CONECT HN7 1 N7 CONECT H29 1 C29 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H5 1 C5 CONECT HN4 1 N4 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT HN5 1 N5 CONECT H15 1 C15 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT HN6 1 N6 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H17 1 C17 CONECT H16 1 C16 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HN2 1 N2 CONECT H12 1 C12 CONECT H13 1 C13 END HET 5PI 82 HETSYN 5PI 2-[2-ETHANESULFONYLAMINO-3-(5-PROPOXY-1H-INDOL-3-YL)- HETSYN 2 5PI PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4- HETSYN 3 5PI CARBAMIMIDOYL-BENZYLAMIDE) HETNAM 5PI N-(ETHYLSULFONYL)-5-PROPOXY-L-TRYPTOPHYL-N~1~-{4- HETNAM 2 5PI [AMINO(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 C4 O7 CONECT O7 2 C5 C8 CONECT C8 3 O7 C9 C13 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 C14 C1 CONECT C1 3 C6 C2 H1 CONECT C14 4 C2 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 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 H17 1 O17 CONECT H1 1 C1 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 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 3 C10 O1 O2 CONECT O1 2 C11 HO1 CONECT O2 1 C11 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 5PV 27 HETNAM 5PV 5-PHENYLVALERIC ACID FORMUL 5PV C11 H14 O2 RESIDUE 5QC 70 CONECT F 1 C10 CONECT F1 1 C10 CONECT F2 1 C10 CONECT O3 2 C N CONECT O1 1 C13 CONECT N 2 O3 C2 CONECT N1 3 C2 1HN1 2HN1 CONECT N2 3 C9 C5 N3 CONECT N3 2 N2 C7 CONECT N4 3 C14 C29 C13 CONECT C 3 O3 C3 C1 CONECT C1 3 C C6 C2 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 C31 C9 CONECT C9 3 N2 C8 C13 CONECT C10 4 F F1 F2 C7 CONECT C13 3 O1 N4 C9 CONECT C14 3 N4 C19 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C24 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C24 3 C17 C25 C12 CONECT C25 3 C24 C22 C11 CONECT C11 4 C25 N7 1H11 2H11 CONECT N7 3 C11 C20 C23 CONECT C20 4 N7 C28 1H20 2H20 CONECT C23 4 N7 C27 1H23 2H23 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 1H28 2H28 CONECT O2 2 C27 HO2 CONECT C29 4 N4 C31 1H29 2H29 CONECT C31 4 C8 C29 1H31 2H31 CONECT 1HN1 1 N1 CONECT 2HN1 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 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H12 1 C12 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H26 1 C26 CONECT H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT HO2 1 O2 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H31 1 C31 CONECT 2H31 1 C31 END HET 5QC 70 HETSYN 5QC BMS-740808 HETNAM 5QC 1-(3-AMINO-1,2-BENZISOXAZOL-5-YL)-6-(2'-{[(3R)-3- HETNAM 2 5QC HYDROXYPYRROLIDIN-1-YL]METHYL}BIPHENYL-4-YL)-3- HETNAM 3 5QC (TRIFLUOROMETHYL)-1,4,5,6-TETRAHYDRO-7H-PYRAZOLO[3,4- HETNAM 4 5QC C]PYRIDIN-7-ONE FORMUL 5QC C31 H27 N6 O3 F3 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 C6 C18 CONECT C18 4 C1 1H18 2H18 3H18 CONECT C6 3 C1 C17 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C12 O10 CONECT O10 2 C9 C11 CONECT C11 4 O10 1H11 2H11 3H11 CONECT C12 3 C9 O13 C17 CONECT C17 3 C6 C12 H17 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 1H16 2H16 3H16 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H17 1 C17 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H2 1 C2 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 O1 1H2 2H2 C3 CONECT C3 3 C2 O4 C5 CONECT C5 4 C3 H5 O13 C6 CONECT O13 2 C5 H13 CONECT C6 4 C5 H6 O14 C7 CONECT O14 2 C6 H14 CONECT C7 4 C6 1H7 2H7 O8 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 HO1 1 O1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H5 1 C5 CONECT H13 1 O13 CONECT H6 1 C6 CONECT H14 1 O14 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H11 1 O11 CONECT H10 1 O10 END HET 5RP 25 HETNAM 5RP RIBULOSE-5-PHOSPHATE FORMUL 5RP C5 H11 O8 P1 RESIDUE 5SA 108 CONECT CR1 4 CR2 HR1 OR1 OR5 CONECT CR2 4 CR1 CR3 HR2 OR2 CONECT CR3 4 CR2 CR4 HR3 OR3 CONECT CR4 4 CR3 OR4 HR4 CR5 CONECT CR5 4 CR4 OR5 HR5 CR6 CONECT CR6 4 CR5 1HR6 2HR6 OR6 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 HV1 OV5 CONECT CV2 4 CV1 CV3 HV2 OV2 CONECT CV3 4 CV2 CV4 HV3 OV3 CONECT CV4 4 CV3 NV4 H1 CV5 CONECT CV5 4 CV4 OV5 HV5 CV6 CONECT CV6 4 CV5 1HV6 2HV6 3HV6 CONECT OV2 2 CV2 H3 CONECT OV3 2 CV3 H2 CONECT NV4 3 CV4 CY1 HV4 CONECT OV5 2 CV1 CV5 CONECT CQ1 4 OY4 HQ1 OQ5 CQ2 CONECT CQ2 4 CQ1 CQ3 HQ2 OQ2 CONECT CQ3 4 CQ2 CQ4 HQ3 OQ3 CONECT CQ4 4 CQ3 CQ5 HQ4 OQ4 CONECT CQ5 4 CQ4 OQ5 HQ5 CQ6 CONECT CQ6 4 CQ5 1HQ6 2HQ6 OQ6 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 HW1 OW5 CW2 CONECT CW2 4 CW1 CW3 HW2 OW2 CONECT CW3 4 CW2 CW4 HW3 OW3 CONECT CW4 4 CW3 CW5 HW4 OW4 CONECT CW5 4 CW4 OW5 HW5 CW6 CONECT CW6 4 CW5 1HW6 2HW6 OW6 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 CY6 HY1 CY2 CONECT CY2 4 CY1 HY2 OY2 CY3 CONECT OY2 2 CY2 H7 CONECT CY3 4 CY2 HY3 OY3 CY4 CONECT OY3 2 CY3 H8 CONECT CY4 4 CY3 CY5 HY4 OY4 CONECT OY4 2 CQ1 CY4 CONECT CY5 3 CY4 CY7 CY6 CONECT CY6 3 CY1 CY5 HY6 CONECT CY7 4 CY5 OY7 1HY7 2HY7 CONECT OY7 2 CY7 HY7 CONECT HY7 1 OY7 CONECT 1HY7 1 CY7 CONECT 2HY7 1 CY7 CONECT HY6 1 CY6 CONECT HY1 1 CY1 CONECT HV4 1 NV4 CONECT H1 1 CV4 CONECT HV3 1 CV3 CONECT H2 1 OV3 CONECT HV2 1 CV2 CONECT H3 1 OV2 CONECT HV1 1 CV1 CONECT HV5 1 CV5 CONECT 1HV6 1 CV6 CONECT 2HV6 1 CV6 CONECT 3HV6 1 CV6 CONECT HR4 1 CR4 CONECT HR3 1 CR3 CONECT H4 1 OR3 CONECT HR2 1 CR2 CONECT H5 1 OR2 CONECT HR1 1 CR1 CONECT H6 1 OR1 CONECT HR5 1 CR5 CONECT 1HR6 1 CR6 CONECT 2HR6 1 CR6 CONECT HR6 1 OR6 CONECT HY2 1 CY2 CONECT H7 1 OY2 CONECT HY3 1 CY3 CONECT H8 1 OY3 CONECT HY4 1 CY4 CONECT HQ1 1 CQ1 CONECT HQ5 1 CQ5 CONECT 1HQ6 1 CQ6 CONECT 2HQ6 1 CQ6 CONECT HQ6 1 OQ6 CONECT HQ4 1 CQ4 CONECT HW1 1 CW1 CONECT HW5 1 CW5 CONECT 1HW6 1 CW6 CONECT 2HW6 1 CW6 CONECT HW6 1 OW6 CONECT HW4 1 CW4 CONECT H9 1 OW4 CONECT HW3 1 CW3 CONECT H10 1 OW3 CONECT HW2 1 CW2 CONECT H11 1 OW2 CONECT HQ3 1 CQ3 CONECT H12 1 OQ3 CONECT HQ2 1 CQ2 CONECT H13 1 OQ2 END HET 5SA 108 HETSYN 5SA 4-O-(4,6-DIDEOXY-4-{[4-[(4-O-ALPHA-D-ERYTHRO- HETSYN 2 5SA HEXOPYRANOSYL-ALPHA-D-ERYTHRO-HEXOPYRANOSYL)OXY]-5,6- HETSYN 3 5SA DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}- HETSYN 4 5SA BETA-D-LYXO-HEXOPYRANOSYL)-ALPHA-D-ARABINO-HEXOPYRANOSE HETNAM 5SA ACARBOSE DERIVED PENTASACCHARIDE FORMUL 5SA C31 H53 N1 O23 RESIDUE 5SD 49 CONECT C1 4 C2 C10 1H1C 2H1C CONECT C2 4 C1 C3 1H2C 2H2C CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 C5 1H4C 2H4C CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 1H6C 2H6C CONECT C7 4 C6 C8 1H7C 2H7C 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 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 3 C13 C16 O17 CONECT O17 1 C17 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C19 4 C10 1H19 2H19 3H19 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT H5 1 C5 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 END HET 5SD 49 HETNAM 5SD 5ALPHA-ANDROSTAN-3,17-DIONE FORMUL 5SD C19 H28 O2 RESIDUE 5UD 29 CONECT F5 1 C5 CONECT C5 3 F5 C6 C4 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 HN3 C2 CONECT C2 3 N3 N1 O2 CONECT O2 1 C2 CONECT C6 3 C5 N1 H6 CONECT N1 3 C2 C6 C1* CONECT C1* 4 N1 O4* H1* C2* CONECT C2* 4 C1* H2* O2* C3* CONECT O2* 2 C2* *HO2 CONECT C3* 4 C2* C4* H3* O3* CONECT O3* 2 C3* *HO3 CONECT C4* 4 C3* C5* H4* O4* CONECT O4* 2 C1* C4* CONECT C5* 4 C4* O5* 1H5* 2H5* CONECT O5* 2 C5* *HO5 CONECT *HO5 1 O5* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H2* 1 C2* CONECT *HO2 1 O2* CONECT H3* 1 C3* CONECT *HO3 1 O3* END HET 5UD 29 HETNAM 5UD 5-FLUOROURIDINE FORMUL 5UD C9 H11 N2 O6 F1 RESIDUE 5X 45 CONECT S19 4 N22 O20 O21 C24 CONECT O20 1 S19 CONECT O21 1 S19 CONECT N22 3 S19 N1 H22 CONECT C24 3 S19 C30 C25 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 1H1 2H1 CONECT C2 3 C1 C4 C3 CONECT N1 3 N22 C9 C7 CONECT C9 3 N1 S1 S2 CONECT C14 4 C1 S1 C7 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 1H4 2H4 3H4 CONECT C5 3 C3 C8 C6 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 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H14 1 C14 CONECT H22 1 N22 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H6 1 C6 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 3HOP CONECT P 4 O3P O1P O2P C17 CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT C17 4 P C16 1H17 2H17 CONECT C16 4 C17 C15 1H16 2H16 CONECT C15 4 C16 C14 1H15 2H15 CONECT C14 4 C15 C13 1H14 2H14 CONECT C13 4 C14 C5 1H13 2H13 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 1H8 2H8 CONECT C9 4 C8 O9 C10 1H9 CONECT O9 2 C9 HO9 CONECT C10 4 C9 O10 C11 1H10 CONECT O10 2 C10 OH10 CONECT C11 4 C10 O11 C12 1H11 CONECT O11 2 C11 OH11 CONECT C12 4 C11 O12 1H12 2H12 CONECT O12 2 C12 OH12 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN7 1 N7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT HO9 1 O9 CONECT 1H10 1 C10 CONECT OH10 1 O10 CONECT 1H11 1 C11 CONECT OH11 1 O11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT OH12 1 O12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P END HET 5YL 53 HETNAM 5YL 5-(6-D-RIBITYLAMINO-2,4(1H,3H)PYRIMIDINEDIONE-5-YL) HETNAM 2 5YL PENTYL-1-PHOSPHONIC ACID FORMUL 5YL C14 H26 N3 O9 P1 RESIDUE 5Z5 56 CONECT C17 4 C18 N3 1H17 2H17 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 1H14 2H14 3H14 CONECT C13 3 C12 C15 N2 CONECT C15 4 C13 1H15 2H15 3H15 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 C18 4 C17 1H18 2H18 N4 CONECT N4 3 C18 C19 C21 CONECT C19 4 N4 1H19 2H19 C20 CONECT C20 4 C19 1H20 2H20 3H20 CONECT C21 4 N4 1H21 2H21 C22 CONECT C22 4 C21 1H22 2H22 3H22 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H3 1 N3 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 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 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 END HET 5Z5 56 HETNAM 5Z5 5-[(Z)-(5-CHLORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE) HETNAM 2 5Z5 METHYL]-N-(DIETHYLAMINO)ETHYL]-2,4-DIMETHYL-1H-PYRROLE HETNAM 3 5Z5 -3-CARBOXAMIDE FORMUL 5Z5 C22 H27 N4 O2 CL1 RESIDUE 5ZA 46 CONECT C25 4 C23 1H25 2H25 3H25 CONECT C23 4 C25 O24 C22 H23 CONECT O24 2 C23 H24 CONECT C22 4 C23 N26 C14 H22 CONECT N26 3 C22 1H26 2H26 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 1H10 2H10 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 1H18 2H18 CONECT C19 4 C18 O21 1H19 2H19 CONECT O21 2 C19 H21 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT H23 1 C23 CONECT H24 1 O24 CONECT H22 1 C22 CONECT 1H26 1 N26 CONECT 2H26 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 1H10 1 N10 CONECT 2H10 1 N10 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H21 1 O21 END HET 5ZA 46 HETNAM 5ZA (5Z)-2-[(1S,2R)-1-AMINO-2-HYDROXYPROPYL]-5-[(4-AMINO- HETNAM 2 5ZA 1H-INDOL-3-YL)METHYLENE]-3-(2-HYDROXYETHYL)-3,5- HETNAM 3 5ZA DIHYDRO-4H-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 C30 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C11 C15 H10 CONECT C11 3 C10 C35 C12 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 C68 C25 CONECT C25 3 C20 C24 H25 CONECT C30 4 C4 C32 C35 N31 CONECT N31 3 C30 N47 C43 CONECT C32 4 C21 C30 1H32 2H32 CONECT C35 4 C11 C30 1H35 2H35 CONECT C40 3 C41 C45 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 N46 C43 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 C67 C63 H62 CONECT C63 3 C62 C64 H63 CONECT C64 3 C61 C63 C65 CONECT C65 3 C64 C70 N66 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 1H76 2H76 3H76 CONECT O77 2 C76 C71 CONECT C71 4 C67 O77 C72 H71 CONECT C72 4 C71 C73 1H72 2H72 CONECT C73 4 C72 C74 C75 H73 CONECT C74 4 C73 1H74 2H74 3H74 CONECT C75 4 C73 1H75 2H75 3H75 CONECT 1H76 1 C76 CONECT 2H76 1 C76 CONECT 3H76 1 C76 CONECT H71 1 C71 CONECT 1H72 1 C72 CONECT 2H72 1 C72 CONECT H73 1 C73 CONECT 1H74 1 C74 CONECT 2H74 1 C74 CONECT 3H74 1 C74 CONECT 1H75 1 C75 CONECT 2H75 1 C75 CONECT 3H75 1 C75 CONECT H62 1 C62 CONECT H63 1 C63 CONECT H61 1 C61 CONECT H69 1 C69 CONECT H80 1 O80 CONECT H81 1 O81 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H20 1 C20 CONECT H25 1 C25 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H56 1 O56 CONECT H57 1 O57 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H41 1 C41 CONECT H40 1 C40 CONECT H45 1 C45 CONECT H44 1 C44 END HET 600 100 HETNAM 600 6-[4-((2S)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4- HETNAM 2 600 [DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL) HETNAM 3 600 PHENYL]-2-[(1S)-1-METHOXY-3-METHYLBUTYL]QUINOLIN-8- HETNAM 4 600 YLPHOSPHONIC ACID FORMUL 600 C43 H42 N4 O7 F2 P2 RESIDUE 607 53 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 HC2 C3 CONECT C3 3 C2 HC3 C4 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 HN3 C8 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' HC2' C3' CONECT C3' 3 C2' C31' C4' CONECT C31' 4 C3' H31B C32' C42' CONECT C32' 3C31' O33' O34' CONECT O33' 1C32' CONECT O34' 1C32' CONECT C42' 4C31' H42A H42B C43' CONECT C43' 3C42' O44' O45' CONECT O44' 1C43' CONECT O45' 1C43' CONECT C4' 3 C3' HC4' C5' CONECT C5' 3 C4' C6' C1'' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT C1'' 3 C5' C2'' C6'' CONECT C2'' 3C1'' C3'' N2'' CONECT C3'' 3C2'' C4'' H3'' CONECT C4'' 3C3'' C5'' H4'' CONECT C5'' 3C4'' C6'' H5'' CONECT C6'' 3C1'' C5'' H6'' CONECT N2'' 3C2'' 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 1C31' CONECT H42A 1C42' CONECT H42B 1C42' CONECT HC4' 1 C4' CONECT HN2A 1N2'' CONECT HN2B 1N2'' CONECT H3'' 1C3'' CONECT H4'' 1C4'' CONECT H5'' 1C5'' CONECT H6'' 1C6'' 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 612 42 CONECT C1 3 C2 C6 S CONECT C2 3 C1 C3 1H2 CONECT C3 3 C2 C4 1H3 CONECT C4 3 C3 C5 1H4 CONECT C5 3 C4 C6 1H5 CONECT C6 3 C1 C5 1H6 CONECT S 2 C1 C7 CONECT C7 3 S C12 N8 CONECT C12 3 C7 CF C11 CONECT CF 4 C12 CH CI 1HF CONECT CH 4 CF 1HH 2HH 3HH CONECT CI 4 CF 1HI 2HI 3HI 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 1HN CONECT CA 4 N8 OB 1HA 2HA CONECT OB 2 CA CC CONECT CC 4 OB CD 1HC 2HC CONECT CD 4 CC 1HD 2HD 3HD CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 3HD 1 CD CONECT 1HC 1 CC CONECT 2HC 1 CC CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1H6 1 C6 CONECT 1H5 1 C5 CONECT 1H4 1 C4 CONECT 1H3 1 C3 CONECT 1H2 1 C2 CONECT 1HI 1 CI CONECT 2HI 1 CI CONECT 3HI 1 CI CONECT 1HF 1 CF CONECT 1HH 1 CH CONECT 2HH 1 CH CONECT 3HH 1 CH CONECT 1HN 1 N10 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 CH30 CONECT C7 4 C30 C27 C8 HC7 CONECT C27 4 C7 C17 C1 CH27 CONECT C17 4 C27 1H17 2H17 3H17 CONECT C1 4 C27 1HC1 2HC1 3HC1 CONECT C8 4 C7 C29 N1 HC8 CONECT C29 4 C8 N2 C28 CH29 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 1HC3 2HC3 3HC3 CONECT C28 4 C29 C26 1H28 2H28 CONECT C26 4 C28 N1 1H26 2H26 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 1HC6 2HC6 CONECT N49 3 C6 C50 C48 CONECT C50 4 N49 C45 1H50 2H50 CONECT C45 4 C50 C46 1H45 2H45 CONECT C46 4 C45 C47 1H46 2H46 CONECT C47 4 C46 C48 1H47 2H47 CONECT C48 4 N49 C47 1H48 2H48 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT HC5 1 C5 CONECT HC4 1 C4 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT CH29 1 C29 CONECT HN2 1 N2 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 3HC3 1 C3 CONECT HC8 1 C8 CONECT HC7 1 C7 CONECT CH30 1 C30 CONECT CH27 1 C27 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 3HC1 1 C1 END HET 616 60 HETNAM 616 N-[2-(1-FORMYL-2-METHYL-PROPYL)-1-(4-PIPERIDIN-1-YL- HETNAM 2 616 BUT-2-ENOYL)-PYRROLIDIN-3-YL]-METHANESULFONAMIDE FORMUL 616 C19 H33 N3 O4 S1 RESIDUE 618 67 CONECT O6 1 C5 CONECT C5 3 O6 N7 C3 CONECT C3 4 C5 N2 C4 H3 CONECT N2 3 C3 C1 HN2 CONECT C1 4 N2 1H1 2H1 3H1 CONECT C4 4 C3 1H4 2H4 3H4 CONECT N7 3 C5 C8 HN7 CONECT C8 4 N7 C14 C9 H8 CONECT C9 3 C8 N10 O15 CONECT O15 1 C9 CONECT C14 3 C8 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 4 C13 C11 1H12 2H12 CONECT C11 4 C12 S16 N10 H11 CONECT N10 3 C9 C11 C18 CONECT S16 2 C11 C17 CONECT C17 4 S16 C19 C20 C18 CONECT C19 4 C17 1H19 2H19 3H19 CONECT C20 4 C17 1H20 2H20 3H20 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 1H29 2H29 3H29 CONECT N27 2 C26 N28 CONECT N28 3 C24 N27 C30 CONECT C30 3 N28 C35 C31 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H11 1 C11 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT H18 1 C18 CONECT HN23 1 N23 CONECT H25 1 C25 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 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]- HETNAM 2 618 N-(3-METHYL-1-PHENYL-1H-PYRAZOL-5-YL)-5-OXO-2,3,5,6,9, HETNAM 3 618 9A-HEXAHYDRO[1,3]THIAZOLO[3,2-A]AZEPINE-3-CARBOXAMIDE FORMUL 618 C25 H32 N6 O3 S1 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 1H5 2H5 3H5 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 1H22 2H22 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 1H12 2H12 CONECT HN5 1 N5 CONECT 1H5 1 C7 CONECT 2H5 1 C7 CONECT 3H5 1 C7 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HN11 1 N11 CONECT 1H12 1 N12 CONECT 2H12 1 N12 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H21 1 N21 CONECT 1H22 1 N22 CONECT 2H22 1 N22 END HET 623 47 HETSYN 623 ZK-805623 HETNAM 623 3,3'-[3,5-DIFLUORO-4-METHYL-2,6-PYRIDYLENEBIS(OXY)]- HETNAM 2 623 BIS(BENZENECARBOXIMIDAMIDE) FORMUL 623 C20 H18 N5 O2 F2 1+ RESIDUE 624 66 CONECT CX 3 CY OX CZ 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 1H06 2H06 CONECT C07 4 C06 C08 1H07 2H07 CONECT C08 4 C07 N09 1H08 2H08 CONECT N09 3 C08 C10 H09 CONECT C10 3 N09 N11 NP2 CONECT N11 3 C10 1H11 2H11 CONECT NP2 2 C10 HP2 CONECT C18 3 N02 C20 O19 CONECT O19 1 C18 CONECT C20 4 C18 N21 1H20 2H20 CONECT N21 3 C20 C26 C22 CONECT C22 3 N21 C23 O27 CONECT C23 3 C22 N28 C24 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 1H31 2H31 3H31 CONECT C32 4 C30 1H32 2H32 3H32 CONECT C33 3 C26 C34 C38 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 CL1 C37 CONECT C37 3 C36 CL2 C38 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 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT H30 1 C30 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT H28 1 N28 CONECT H24 1 C24 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H38 1 C38 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H02 1 N02 CONECT HY 1 CY CONECT 1H06 1 C06 CONECT 2H06 1 C06 CONECT 1H07 1 C07 CONECT 2H07 1 C07 CONECT 1H08 1 C08 CONECT 2H08 1 C08 CONECT H09 1 N09 CONECT 1H11 1 N11 CONECT 2H11 1 N11 CONECT HP2 1 NP2 CONECT H46 1 C46 CONECT H47 1 C47 END HET 624 66 HETNAM 624 2-(2-(3,4-DICHLOROPHENYL)-5-(ISOPROPYLAMINO)-6- HETNAM 2 624 OXOPYRIMIDIN-1(6H)-YL)-N-((S)-1-OXO-1-(THIAZOL-2-YL)- HETNAM 3 624 5-GUANIDINOPENTAN-2-YL)ACETAMIDE FORMUL 624 C24 H28 N8 O3 CL2 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 1H20 2H20 CONECT C21 4 C20 N22 1H21 2H21 CONECT N22 3 C21 C23 C25 CONECT C23 4 N22 C24 1H23 2H23 CONECT C24 4 N19 C23 1H24 2H24 CONECT C25 4 N22 1H25 2H25 3H25 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 1H32 2H32 CONECT 1H32 1 C32 CONECT 2H32 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 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 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- HETNAM 2 626 DIHYDROPYRROLO[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 1H18 2H18 CONECT C19 4 C18 N20 1H19 2H19 CONECT N20 3 C19 C21 C23 CONECT C21 4 N20 C22 1H21 2H21 CONECT C22 4 N17 C21 1H22 2H22 CONECT C23 4 N20 1H23 2H23 3H23 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 1H36 2H36 3H36 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 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 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 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 END HET 627 61 HETNAM 627 N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4- HETNAM 2 627 C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL) HETNAM 3 627 BENZAMIDE 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 C10 C4 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 N35 N12 CONECT N12 2 C4 C11 CONECT S1 4 N1 O34 O1 C14 CONECT C14 3 S1 C19 C15 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 O33 C24 CONECT C24 3 C23 C29 C25 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 1HN1 2HN1 CONECT O1 1 S1 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H35 1 N35 CONECT H10 1 C10 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H16 1 C16 CONECT H15 1 C15 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] HETNAM 2 628 AMINO}BENZENESULFONAMIDE FORMUL 628 C20 H14 N4 O3 CL2 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 1H14 2H14 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 1H16 2H16 CONECT O22 1 C21 CONECT C6 4 C20 N5 C1 H6 CONECT N5 3 C6 C4 O28 CONECT C4 4 N5 C3 1H4 2H4 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 1H30 2H30 CONECT O31 2 C30 H31 CONECT O64 2 C1 H64 CONECT O13 2 C12 H13 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 O13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H15 1 C15 CONECT 1H16 1 N16 CONECT 2H16 1 N16 CONECT H19 1 N19 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H64 1 O64 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT H31 1 O31 CONECT H29 1 O29 CONECT H3 1 C3 CONECT H32 1 O32 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H28 1 O28 CONECT H23 1 O23 CONECT H20 1 C20 END HET 629 54 HETSYN 629 SB-239629 HETNAM 629 [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]-(1,3,4, HETNAM 2 629 5-TETRAHYDROXY-4-HYDROXYMETHYL-PIPERIDIN-2-YL)- ACETIC HETNAM 3 629 ACID FORMUL 629 C17 H25 N3 O9 RESIDUE 62A 60 CONECT CX 3 CY OX CZ 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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 N5 1H4 2H4 CONECT N5 3 C4 C6 HN5 CONECT C6 3 N5 N7 N8 CONECT N7 3 C6 1HN7 2HN7 CONECT N8 2 C6 HN8 CONECT C9 3 N1 C11 O10 CONECT O10 1 C9 CONECT C11 4 C9 N12 1H11 2H11 CONECT N12 3 C11 C17 C13 CONECT C13 3 N12 C19 N14 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 H15 CONECT C16 3 C15 N18 C17 CONECT C17 3 N12 C16 O26 CONECT N18 3 C16 1H18 2H18 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 C25 C24 CONECT C24 3 C19 C23 H24 CONECT C25 4 C23 1H25 2H25 3H25 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 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H15 1 C15 CONECT 1H18 1 N18 CONECT 2H18 1 N18 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT HN1 1 N1 CONECT HY 1 CY CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT HN5 1 N5 CONECT 1HN7 1 N7 CONECT 2HN7 1 N7 CONECT HN8 1 N8 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- HETNAM 2 62A GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETAMIDE FORMUL 62A C22 H26 N8 O3 S1 RESIDUE 62P 30 CONECT C2 3 C3 H2 C1 CONECT C3 3 C2 N4 S8 CONECT S8 4 C3 O19 O18 C9 CONECT O19 1 S8 CONECT O18 1 S8 CONECT C9 3 S8 C10 O13 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 C14 CL21 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 1H20 2H20 3H20 CONECT N4 2 C3 N5 CONECT N5 3 N4 HN5 C6 CONECT C6 3 N5 C1 O7 CONECT O7 1 C6 CONECT C1 3 C2 C6 H1 CONECT HN5 1 N5 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 END HET 62P 30 HETNAM 62P 6-[(5-CHLORO-3-METHYL-1-BENZOFURAN-2-YL)SULFONYL] HETNAM 2 62P PYRIDAZIN-3(2H)-ONE FORMUL 62P C13 H9 N2 O4 CL1 S1 RESIDUE 632 64 CONECT CX 3 CY OX CZ 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 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 N9 1H8 2H8 CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 N11 N12 CONECT N11 3 C10 1H11 2H11 CONECT N12 2 C10 H12 CONECT C13 3 N5 C15 O14 CONECT O14 1 C13 CONECT C15 4 C13 N28 1H15 2H15 CONECT C16 3 C21 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C22 C20 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 4 C19 N23 1H22 2H22 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 S31 N28 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 1H32 2H32 3H32 CONECT N33 2 CZ C34 CONECT C34 3 N33 C35 H34 CONECT C35 3 C34 S36 H35 CONECT S36 2 CZ C35 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT H25 1 C25 CONECT H23 1 N23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT HN5 1 N5 CONECT HY 1 CY CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT HN9 1 N9 CONECT 1H11 1 N11 CONECT 2H11 1 N11 CONECT H12 1 N12 CONECT H34 1 C34 CONECT H35 1 C35 END HET 632 64 HETNAM 632 2-(5-BENZYLAMINO-2-METHYLSULFANYL-6-OXO-6H-PYRIMIDIN- HETNAM 2 632 1-YL)-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]- HETNAM 3 632 ACETAMIDE FORMUL 632 C23 H28 N8 O3 S2 RESIDUE 638 92 CONECT C1 3 N2 N7 O1 CONECT C2 4 N2 C20 1H2 2H2 CONECT C3 4 N2 C4 C31 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 N7 C61 H6 CONECT C7 4 N7 C70 1H7 2H7 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 N27 C29 H28 CONECT C29 3 C28 S29 H29 CONECT C31 4 C3 C32 1H31 2H31 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 1H61 2H61 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 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 1H31 1 C31 CONECT 2H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT 1H61 1 C61 CONECT 2H61 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, HETNAM 2 638 6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3- HETNAM 3 638 DIAZEPINE-1,3(2H)-DIYL]BIS(METHYLENE)]BIS[N-2- HETNAM 4 638 THIAZOLYLBENZAMIDE] FORMUL 638 C41 H38 N6 O5 S2 RESIDUE 641 43 CONECT C1 4 C6 H4 H1 C2 CONECT C2 4 C1 C3 H2 H5 CONECT C3 4 C2 N11 H3 C4 CONECT C4 4 C3 1H4 2H4 C5 CONECT C5 4 C4 1H5 2H5 C6 CONECT C6 4 C1 C5 1H6 2H6 CONECT C7 3 N11 O15 C8 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C12 H9 C10 CONECT C10 4 C9 1H10 2H10 N11 CONECT N11 3 C3 C7 C10 CONECT C12 3 C9 N13 O14 CONECT N13 3 C12 HN13 C15 CONECT O14 1 C12 CONECT O15 1 C7 CONECT C15 3 N13 C16 C20 CONECT C20 3 C15 C19 H20 CONECT C19 3 C20 C18 CL2 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 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 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- HETNAM 2 641 OXOPYRROLIDINE-3-CARBOXAMIDE FORMUL 641 C17 H20 N2 O2 CL2 RESIDUE 645 50 CONECT O1 2 HO1 C1 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 H6 C7 CONECT C7 3 C6 C8 S1 CONECT C8 3 C7 H8 C9 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 1H10 2H10 3H10 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 1H13 2H13 3H13 CONECT C14 4 C12 1H14 2H14 3H14 CONECT C15 4 C12 1H15 2H15 3H15 CONECT C16 3 C11 C17 C21 CONECT C17 3 C16 CL2 C18 CONECT CL2 1 C17 CONECT C18 3 C17 H18 C19 CONECT C19 3 C18 CL3 C20 CONECT CL3 1 C19 CONECT C20 3 C19 H20 C21 CONECT C21 3 C16 C20 H21 CONECT HO1 1 O1 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 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- HETNAM 2 645 PYRAZOL-4-YL][2-CHLORO-4-(METHYLSULFONYL)PHENYL] HETNAM 3 645 METHANONE FORMUL 645 C21 H19 N2 O4 CL3 S1 RESIDUE 64T 39 CONECT P 4 O1P O2P O5* O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* C1* 1H2* 2H2* 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 1H5M 2H5M 3H5M CONECT O5 2 C5 HO5 CONECT C6 4 N1 C5 1H6 2H6 CONECT O3P 2 P 3HOP CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT HO5 1 O5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H3 1 N3 CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3T 1 O3* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT H1* 1 C1* 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 HC2 C3 CONECT C3 3 C2 HC3 C4 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 HN3 C8 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' HC2' C3' CONECT C3' 3 C2' C31' C4' CONECT C31' 4 C3' H31A H31B C32' CONECT C32' 4C31' H32A H32B N33' CONECT N33' 4C32' H33A H33B H33C CONECT C4' 3 C3' HC4' C5' CONECT C5' 3 C4' C6' C1'' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT C1'' 3 C5' C2'' C6'' CONECT C2'' 3C1'' C3'' H2'' CONECT C3'' 3C2'' C4'' H3'' CONECT C4'' 3C3'' C5'' H4'' CONECT C5'' 3C4'' C6'' H5'' CONECT C6'' 3C1'' C5'' 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 HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT H31A 1C31' CONECT H31B 1C31' CONECT H32A 1C32' CONECT H32B 1C32' CONECT H33A 1N33' CONECT H33B 1N33' CONECT H33C 1N33' CONECT HC4' 1 C4' CONECT H2'' 1C2'' CONECT H3'' 1C3'' CONECT H4'' 1C4'' CONECT H5'' 1C5'' CONECT H6'' 1C6'' END HET 653 50 HETSYN 653 CRA_23653 HETNAM 653 5-(2-AMINOETHYL)-3-{5-[AMINO(IMINIO)METHYL]-1H- HETNAM 2 653 BENZIMIDAZOL-2-YL}-1,1'-BIPHENYL-2-OLATE FORMUL 653 C22 H22 N5 O1 RESIDUE 654 32 CONECT S1T 2 C2T C5T CONECT C2T 3 S1T C3T C1I CONECT C3T 3 C2T C4T CH3T CONECT C4T 3 C3T C5T CH4T CONECT C5T 3 S1T C4T CH5T CONECT C1I 3 C2T N2I C3I CONECT N2I 2 C1I C5I CONECT C3I 3 C1I N4I CH3I CONECT N4I 3 C3I C5I C1 CONECT C5I 3 N2I N4I CH5I CONECT C1 4 N4I C2 1HC1 2HC1 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 1HC8 2HC8 3HC8 CONECT CH5T 1 C5T CONECT CH4T 1 C4T CONECT CH3T 1 C3T CONECT CH3I 1 C3I CONECT CH5I 1 C5I CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 3HC8 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 HC2 C3 CONECT C3 3 C2 HC3 C4 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 HN3 C8 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' HC2' C3' CONECT C3' 3 C2' HC3' C4' CONECT C4' 3 C3' HC4' C5' CONECT C5' 3 C4' O5' C6' CONECT O5' 2 C5' C2'' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT C1'' 4C2'' C5'' H1A H1B CONECT C2'' 4 O5' C1'' C3'' H2A CONECT C3'' 4C2'' C4'' H3A H3B CONECT C4'' 4C3'' C5'' H4A H4B CONECT C5'' 4C1'' C4'' 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 H2A 1C2'' CONECT H3A 1C3'' CONECT H3B 1C3'' CONECT H4A 1C4'' CONECT H4B 1C4'' CONECT H5A 1C5'' CONECT H5B 1C5'' CONECT H1A 1C1'' CONECT H1B 1C1'' END HET 655 45 HETSYN 655 CRA_10655 HETNAM 655 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6- HETNAM 2 655 (CYCLOPENTYLOXY)BENZENOLATE FORMUL 655 C19 H20 N4 O2 RESIDUE 656 44 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 HC2 C3 CONECT C3 3 C2 HC3 C4 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 HN3 C8 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' HC2' C3' CONECT C3' 3 C2' HC3' C4' CONECT C4' 3 C3' HC4' C5' 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' H10A H10B C20 CONECT C20 4 C10 H20 C30 C40 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- HETNAM 2 656 ISOBUTOXYBENZENOLATE FORMUL 656 C18 H20 N4 O2 RESIDUE 65B 43 CONECT C1 3 O17 C6 C2 CONECT O17 2 C1 C13 CONECT C2 3 C1 C3 C2' CONECT C2' 4 C2 1H2' 2H2' 3H2' 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 1H6' 2H6' 3H6' CONECT C13 3 O17 N12 C14 CONECT N12 2 C13 C11 CONECT C11 3 N12 N16 N5 CONECT N5 3 C11 HN5 C21 CONECT N16 2 C11 C15 CONECT C15 3 N16 N18 C14 CONECT N18 3 C15 1H18 2H18 CONECT C14 3 C13 C15 BR CONECT C21 3 N5 C26 C22 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 1H18 1 N18 CONECT 2H18 1 N18 CONECT H5 1 C5 CONECT H3 1 C3 CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 3H2' 1 C2' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 3H6' 1 C6' CONECT HN5 1 N5 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H23 1 C23 CONECT H22 1 C22 END HET 65B 43 HETNAM 65B 4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN- HETNAM 2 65B 4-YL}OXY)-3,5-DIMETHYLBENZONITRILE FORMUL 65B C20 H15 N6 O1 BR1 RESIDUE 665 43 CONECT C1 4 C6 H8 H1 C2 CONECT C2 4 C1 C3 H2 H10 CONECT C3 4 C2 N11 H3 C4 CONECT C4 4 C3 1H4 2H4 C5 CONECT C5 4 C4 H4 H5 C6 CONECT C6 4 C1 C5 H7 H6 CONECT C7 3 N11 O15 C8 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C12 H9 C10 CONECT C10 4 C9 1H10 2H10 N11 CONECT N11 3 C3 C7 C10 CONECT C12 3 C9 N13 O14 CONECT N13 3 C12 HN13 C22 CONECT O14 1 C12 CONECT O15 1 C7 CONECT BR1 1 C18 CONECT C17 3 C18 C22 H17 CONECT C18 3BR1 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 HN13 1 N13 CONECT H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 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 H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H17 1 C17 END HET 665 43 HETNAM 665 (3S)-N-(3-BROMOPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE- HETNAM 2 665 3-CARBOXAMIDE FORMUL 665 C17 H21 N2 O2 BR1 RESIDUE 666 54 CONECT C1 3 C6 H1 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C11 C4 CONECT C4 3 C3 H4 C5 CONECT C5 3 C4 I54 C6 CONECT C6 3 C1 C5 H6 CONECT C11 4 C3 C12 1H11 2H11 CONECT C12 3 C11 C15 C19 CONECT C15 3 C12 N26 C16 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 3 C12 C18 O45 CONECT N26 3 C15 C27 H26 CONECT C27 3 N26 C32 C28 CONECT C28 3 C27 H28 C29 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C37 C31 CONECT C31 3 C30 H31 C32 CONECT C32 3 C27 C31 H32 CONECT C37 3 C30 N38 C42 CONECT N38 2 C37 N39 CONECT N39 3 N38 H39 C40 CONECT C40 3 N39 C41 O46 CONECT C41 4 C40 C42 1H41 2H41 CONECT C42 4 C37 C41 H42 C47 CONECT O45 1 C19 CONECT O46 1 C40 CONECT C47 4 C42 1H47 2H47 3H47 CONECT I54 1 C5 CONECT H39 1 N39 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H26 1 N26 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H42 1 C42 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 3H47 1 C47 CONECT 1H41 1 C41 CONECT 2H41 1 C41 END HET 666 54 HETSYN 666 (5R)-6-(4-{[2-(3-IODOBENZYL)-3-OXOCYCLOHEX-1-EN-1-YL] HETSYN 2 666 AMINO}PHENYL)-5-METHYL-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE HETNAM 666 6-(4-{[2-(3-IODOBENZYL)-3-OXOCYCLOHEX-1-EN-1-YL]AMINO} HETNAM 2 666 PHENYL)-5-METHYL-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE FORMUL 666 C24 H24 N3 O2 I1 RESIDUE 667 36 CONECT S1 4 N1 O1 O2 O3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 2 S1 C1 CONECT N1 3 S1 1HN1 2HN1 CONECT C1 3 O3 C2 C6 CONECT C2 3 C1 H2 C3 CONECT C3 3 C2 H3 C4 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 O4 C6 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 C10 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 O4 O5 CONECT C10 4 C7 1H10 2H10 C14 CONECT C11 4 C8 C12 1H11 2H11 CONECT O5 1 C9 CONECT O4 2 C5 C9 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C10 C13 1H14 2H14 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H6 1 C6 END HET 667 36 HETNAM 667 6-OXO-8,9,10,11-TETRAHYDRO-7H-CYCLOHEPTA[C][1] HETNAM 2 667 BENZOPYRAN-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 1H04 2H04 CONECT C05 4 C04 C06 1H05 2H05 CONECT C06 4 C05 C07 1H06 2H06 CONECT C07 4 C06 C08 1H07 2H07 CONECT C08 4 C07 N09 1H08 2H08 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 1H16 2H16 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 H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H29 1 O29 CONECT H01 1 O01 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H08 1 C08 CONECT 2H08 1 C08 CONECT 1H07 1 C07 CONECT 2H07 1 C07 CONECT 1H06 1 C06 CONECT 2H06 1 C06 CONECT 1H05 1 C05 CONECT 2H05 1 C05 CONECT 1H04 1 C04 CONECT 2H04 1 C04 END HET 669 51 HETNAM 669 1-(5-CARBOXYPENTYL)-5-[(2,6-DICHLOROBENZYL)OXY]-1 H- HETNAM 2 669 INDOLE-2-CARBOXYLIC ACID FORMUL 669 C22 H21 N1 O5 CL2 RESIDUE 672 103 CONECT C2 4 C1 C4 C3 H2 CONECT C4 4 C2 1H4 2H4 3H4 CONECT C3 3 C2 C5 C9 CONECT C9 3 C3 C8 H9 CONECT C8 3 C9 C7 C13 CONECT C13 4 C8 C15 C14 H13 CONECT C15 4 C13 1H15 2H15 3H15 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C7 3 C8 C6 S16 CONECT S16 4 C7 N19 O17 O18 CONECT N19 3 S16 C20 HN19 CONECT C20 4 N19 C23 C21 H20 CONECT C23 4 C20 C24 1H23 2H23 CONECT C24 3 C23 C25 C29 CONECT C29 3 C24 C28 H29 CONECT C28 3 C29 C27 C30 CONECT C30 3 C28 N32 N31 CONECT N32 3 C30 1H32 2H32 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 1H38 2H38 CONECT C37 4 C38 N36 1H37 2H37 CONECT N36 3 C37 C39 C35 CONECT C39 3 N36 C41 O40 CONECT C41 4 C39 C46 C42 H41 CONECT C46 4 C41 C45 1H46 2H46 CONECT C45 4 C46 N44 1H45 2H45 CONECT N44 3 C45 C47 C43 CONECT C47 3 N44 N49 N48 CONECT N49 3 C47 1H49 2H49 CONECT N48 2 C47 HN48 CONECT C43 4 N44 C42 1H43 2H43 CONECT C42 4 C41 C43 1H42 2H42 CONECT O40 1 C39 CONECT C35 4 N36 C34 1H35 2H35 CONECT C34 4 N33 C35 1H34 2H34 CONECT O22 1 C21 CONECT O18 1 S16 CONECT O17 1 S16 CONECT C6 3 C7 C10 C5 CONECT C10 4 C6 C11 C12 H10 CONECT C12 4 C10 1H12 2H12 3H12 CONECT C11 4 C10 1H11 2H11 3H11 CONECT C5 3 C3 C6 H5 CONECT C1 4 C2 1H1 2H1 3H1 CONECT H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT H9 1 C9 CONECT H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H29 1 C29 CONECT 1H32 1 N32 CONECT 2H32 1 N32 CONECT HN31 1 N31 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT H41 1 C41 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H49 1 N49 CONECT 2H49 1 N49 CONECT HN48 1 N48 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H5 1 C5 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 END HET 672 103 HETNAM 672 (S)-4-(4-(3-(3-CARBAMIMIDOYLPHENYL)-2-(2,4,6- HETNAM 2 672 TRIISOPROPYLPHENYLSULFONAMIDO)PROPANOYL)PIPERAZINE-1- HETNAM 3 672 CARBONYL)PIPERIDINE-1-CARBOXIMIDAMIDE FORMUL 672 C36 H54 N8 O4 S1 RESIDUE 675 37 CONECT N18 2 H18 C17 CONECT C17 3 N18 N19 C12 CONECT N19 3 C17 1H19 2H19 CONECT C12 3 C17 C11 C13 CONECT C11 3 C12 H11 C10 CONECT C10 3 C11 H10 C2 CONECT C2 3 C10 C1 C3 CONECT C1 3 C2 H1 C6 CONECT C6 3 C1 C5 C23 CONECT C5 3 C6 H5 C4 CONECT C4 3 C5 H4 C3 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 H24 C25 CONECT C25 3 N24 C30 C26 CONECT C30 3 C25 H30 C29 CONECT C29 3 C30 H29 C28 CONECT C28 3 C29 H28 C27 CONECT C27 3 C28 H27 C26 CONECT C26 3 C25 C27 H26 CONECT H18 1 N18 CONECT 1H19 1 N19 CONECT 2H19 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 HC2 C3 CONECT C3 3 C2 HC3 C4 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 HN3 C8 CONECT CN4 3 C5 HCN4 C8 CONECT C8 3 N3 CN4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' HC2' C3' CONECT C3' 3 C2' C31' C4' CONECT C31' 4 C3' H31B C32' H31A CONECT C32' 3C31' O33' O34' CONECT O33' 1C32' CONECT O34' 1C32' CONECT C4' 3 C3' HC4' C5' 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 1C31' CONECT H31A 1C31' 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- HETNAM 2 678 OXIDOPHENYL)ACETATE FORMUL 678 C17 H13 N3 O3 BR1 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 H25 1 O25 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H15 1 N15 CONECT H14 1 N14 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC5 1 C5 END HET 679 35 HETSYN 679 I-5 HETNAM 679 2-CHLORO-5-[4-(3-CHLORO-PHENYL)-2,5-DIOXO-2,5-DIHYDRO- HETNAM 2 679 1H-PYRROL-3-YLAMINO]-BENZOIC ACID FORMUL 679 C17 H10 N2 O4 CL2 RESIDUE 680 20 CONECT O3 1 N3 CONECT N3 3 O3 C2 O2 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 1H5 2H5 3H5 CONECT N1 2 C1 C4 CONECT C4 3 N1 N4 N5 CONECT N5 3 C4 1HN5 2HN5 CONECT N4 3 C4 C3 HN4 CONECT C3 3 C2 N4 O1 CONECT O1 1 C3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT HN2 1 N2 CONECT HN4 1 N4 CONECT 1HN5 1 N5 CONECT 2HN5 1 N5 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 1H1 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 1H5 2H5 3H5 CONECT C6 4 C4 1H6 2H6 3H6 CONECT C7 4 C4 1H7 2H7 3H7 CONECT CVA 4 C1 CVB NV 1HVA CONECT CVB 4 CVA CV1 CV2 1HVB CONECT CV1 4 CVB 1HV1 2HV1 3HV1 CONECT CV2 4 CVB 1HV2 2HV2 3HV2 CONECT NV 3 CVA COG 1HNV CONECT COG 3 NV OCG CAG CONECT OCG 1 COG CONECT CAG 4 COG N2X 1HAG 2HAG CONECT N2X 3 CAG C1X C4X CONECT C1X 3 N2X N1X C5X CONECT N1X 2 C1X C2X CONECT C2X 3 N1X C3X 1H2X CONECT C3X 3 C2X C4X N3X CONECT C4X 3 N2X C3X O1X CONECT O1X 1 C4X CONECT N3X 3 C3X 1H3X 2H3X CONECT C5X 3 C1X C6X C0X CONECT C6X 3 C5X C7X 1H6X CONECT C7X 3 C6X C8X 1H7X CONECT C8X 3 C7X C9X 1H8X CONECT C9X 3 C8X C0X 1H9X CONECT C0X 3 C5X C9X 1H0X CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT HO1 1 O1 CONECT 1H1 1 C1 CONECT 1HV2 1 CV2 CONECT 2HV2 1 CV2 CONECT 1HV1 1 CV1 CONECT 2HV1 1 CV1 CONECT 1HVB 1 CVB CONECT 1HVA 1 CVA CONECT 1HNV 1 NV CONECT 1HAG 1 CAG CONECT 2HAG 1 CAG CONECT 1H6X 1 C6X CONECT 1H7X 1 C7X CONECT 1H8X 1 C8X CONECT 1H9X 1 C9X CONECT 1H0X 1 C0X CONECT 1H2X 1 C2X CONECT 1H3X 1 N3X CONECT 2H3X 1 N3X CONECT 3HV2 1 CV2 CONECT 3HV1 1 CV1 END HET 681 63 HETSYN 681 ONO-6818 HETNAM 681 2-(5-AMINO-6-OXO-2-PHENYL-6H-PYRIMIDIN-1-YL)-N-[2-(5- HETNAM 2 681 TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)-1-(METHYLETHYL)-2- HETNAM 3 681 HYDROXYETHYL]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 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 N9 1H8 2H8 CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 N11 N12 CONECT N11 2 C10 H11 CONECT N12 3 C10 1H12 2H12 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 1H21 2H21 3H21 CONECT C22 4 C20 1H22 2H22 3H22 CONECT C23 3 N17 N24 O25 CONECT N24 3 C23 1H24 2H24 CONECT O25 1 C23 CONECT HX 1 CX CONECT HY 1 CY CONECT HN4 1 N4 CONECT HO5 1 O5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT HN9 1 N9 CONECT H11 1 N11 CONECT 1H12 1 N12 CONECT 2H12 1 N12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 N17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H24 1 N24 CONECT 2H24 1 N24 END HET 682 53 HETNAM 682 N~2~-(AMINOCARBONYL)-N~1~-{4-{[AMINO(IMINO)METHYL] HETNAM 2 682 AMINO}-1-[HYDROXY(1,3-THIAZOL-2-YL)METHYL]BUTYL} HETNAM 3 682 VALINAMIDE FORMUL 682 C15 H27 N7 O3 S1 RESIDUE 687 77 CONECT O76 1 C75 CONECT C1 3 C6 C2 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 O30 O10 CONECT O8 1 P7 CONECT O9 2 P7 H9 CONECT O10 2 P7 H10 CONECT C11 4 C6 C12 1H11 2H11 CONECT C12 4 C11 N15 H12 C13 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 1H17 2H17 3H17 CONECT O18 1 C16 CONECT O19 1 C13 CONECT C20 4 N14 C26 C21 H20 CONECT C21 4 C20 1H21 2H21 C22 CONECT C22 4 C21 1H22 2H22 C23 CONECT C23 4 C22 1H23 2H23 C24 CONECT C24 4 C23 1H24 2H24 N25 CONECT N25 3 C24 C26 C27 CONECT C26 3 C20 N25 O29 CONECT C27 4 N25 1H27 2H27 C28 CONECT C28 3 C27 C57 C53 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 C67 C63 CONECT C63 3 C62 H63 C64 CONECT C64 3 C63 H64 C65 CONECT C65 3 C64 H65 C66 CONECT C66 3 C65 H66 C67 CONECT C67 3 C62 C66 H67 CONECT C75 3 O76 C4 H75 CONECT H67 1 C67 CONECT H66 1 C66 CONECT H65 1 C65 CONECT H64 1 C64 CONECT H63 1 C63 CONECT H54 1 C54 CONECT H53 1 C53 CONECT H57 1 C57 CONECT H56 1 C56 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H20 1 C20 CONECT H12 1 C12 CONECT H14 1 N14 CONECT H15 1 N15 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H9 1 O9 CONECT H10 1 O10 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H1 1 C1 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT H75 1 C75 END HET 687 77 HETSYN 687 RU84687 HETNAM 687 N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN- HETNAM 2 687 3-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 1H12 2H12 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 H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HO4 1 O4 CONECT HO11 1 O11 CONECT HN11 1 N11 CONECT 1H12 1 N12 CONECT 2H12 1 N12 CONECT HN21 1 N21 END HET 688 49 HETSYN 688 ZK-806688 HETNAM 688 2-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-6-[3-(4,5- HETNAM 2 688 DIHYDRO-1H-IMIDAZOL-2-YL)PHENOXY]PYRIDINE-4-CARBOXYLIC HETNAM 3 688 ACID FORMUL 688 C22 H17 N5 O5 RESIDUE 689 45 CONECT CAN 4 CAK 1HAN 2HAN 3HAN CONECT CAK 4 CAN CAL CAJ HAK CONECT CAJ 4 CAK CAI CAO HAJ CONECT CAO 3 CAJ CAQ CAR CONECT CAR 4 CAO 1HAR 2HAR 3HAR CONECT CAQ 3 CAO CAP HAQ CONECT CAP 4 CAQ CAL CAS HAP CONECT CAS 4 CAP 1HAS 2HAS 3HAS CONECT CAL 4 CAK CAP CAM CAT CONECT CAT 4 CAL OAU 1HAT 2HAT CONECT OAU 2 CAT HAU CONECT CAM 4 CAL OAH 1HAM 2HAM CONECT OAH 2 CAM CAI CONECT CAI 4 CAJ OAH CAD HAI CONECT CAD 3 CAI CAE CAC CONECT CAC 3 CAD CAB HAC CONECT CAB 3 CAC CAA HAB CONECT CAA 3 CAB CAF OAG CONECT OAG 2 CAA HAG CONECT CAF 3 CAA CAE HAF CONECT CAE 3 CAD CAF HAE CONECT HAJ 1 CAJ CONECT 1HAR 1 CAR CONECT 2HAR 1 CAR CONECT 3HAR 1 CAR CONECT HAQ 1 CAQ CONECT HAP 1 CAP CONECT 1HAS 1 CAS CONECT 2HAS 1 CAS CONECT 3HAS 1 CAS CONECT 1HAT 1 CAT CONECT 2HAT 1 CAT CONECT HAU 1 OAU CONECT 1HAM 1 CAM CONECT 2HAM 1 CAM CONECT HAI 1 CAI CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 OAG CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAK 1 CAK CONECT 1HAN 1 CAN CONECT 2HAN 1 CAN CONECT 3HAN 1 CAN END HET 689 45 HETNAM 689 4-[(1S,2S,5S)-5-(HYDROXYMETHYL)-6,8,9-TRIMETHYL-3- HETNAM 2 689 OXABICYCLO[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 HC2 C3 CONECT C3 3 C2 HC3 C4 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 HN3 C8 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' HC2' C3' CONECT C3' 3 C2' C31' C4' CONECT C31' 4 C3' H31B C32' C42' CONECT C32' 3C31' O33' O34' CONECT O33' 1C32' CONECT O34' 1C32' CONECT C42' 4C31' H42A H42B C43' CONECT C43' 3C42' O44' O45' CONECT O44' 1C43' CONECT O45' 1C43' CONECT C4' 3 C3' HC4' C5' CONECT C5' 3 C4' C6' C1'' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT C1'' 3 C5' C2'' C6'' CONECT C2'' 3C1'' C3'' F2'' CONECT C3'' 3C2'' C4'' H3'' CONECT C4'' 3C3'' C5'' H4'' CONECT C5'' 3C4'' C6'' H5'' CONECT C6'' 3C1'' C5'' H6'' CONECT F2'' 1C2'' 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 1C31' CONECT H42A 1C42' CONECT H42B 1C42' CONECT HC4' 1 C4' CONECT H3'' 1C3'' CONECT H4'' 1C4'' CONECT H5'' 1C5'' CONECT H6'' 1C6'' 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 N4 O5 F1 2- RESIDUE 694 30 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O6 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 S1 C8 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 O2 O1 CONECT O1 2 C11 HO1 CONECT O2 1 C11 CONECT O3 2 C9 C12 CONECT C12 4 O3 C13 1H12 2H12 CONECT C13 3 C12 O5 O4 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 1H12 1 C12 CONECT 2H12 1 C12 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET 694 30 HETNAM 694 4-BROMO-3-(CARBOXYMETHOXY)-5-(4-HYDROXYPHENYL) HETNAM 2 694 THIOPHENE-2-CARBOXYLIC ACID FORMUL 694 C13 H9 O6 BR1 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' C1'' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT C1'' 3 C5' C2'' C6'' CONECT C2'' 3C1'' C3'' H2'' CONECT C3'' 3C2'' C4'' H3'' CONECT C4'' 3C3'' C5'' H4'' CONECT C5'' 3C4'' C6'' H5'' CONECT C6'' 3C1'' C5'' H6'' 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 H2'' 1C2'' CONECT H3'' 1C3'' CONECT H4'' 1C4'' CONECT H5'' 1C5'' CONECT H6'' 1C6'' END HET 696 42 HETSYN 696 CRA_8696 HETNAM 696 3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-1,1'- HETNAM 2 696 BIPHENYL-2-OLATE FORMUL 696 C21 H17 N3 O1 RESIDUE 697 28 CONECT C1 3 O11 C6 C2 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 C17 C15 CONECT C15 3 C14 C20 O16 CONECT O16 2 C12 C15 CONECT C17 3 C14 C18 H17 CONECT C18 3 C17 O23 C19 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 H11 1 O11 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H23 1 O23 CONECT H19 1 C19 END HET 697 28 HETNAM 697 5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7- HETNAM 2 697 CARBONITRILE FORMUL 697 C15 H9 N1 O3 RESIDUE 6AB 17 CONECT C1' 3 C1 O1' O2' CONECT O1' 1 C1' CONECT O2' 2 C1' 'HO2 CONECT C1 3 C1' C6 C2 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 1HN6 2HN6 CONECT 'HO2 1 O2' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H4 1 C4 CONECT 1HN6 1 N6 CONECT 2HN6 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 C6 C4 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 1HN2 2HN2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 1HN6 2HN6 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H8 1 C8 CONECT HN9 1 N9 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 C15 C8 CONECT C8 3 C7 C17 C9 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 1H19 2H19 3H19 CONECT C4 3 C3 CL1 C5 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 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 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- HETNAM 2 6C3 2(1H)-ONE FORMUL 6C3 C19 H13 N2 O2 CL1 RESIDUE 6CA 70 CONECT O35 1 C33 CONECT C33 3 O35 C32 O34 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 C26 C28 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 1H22 2H22 CONECT C21 4 C22 C20 1H21 2H21 CONECT C20 4 C21 C19 1H20 2H20 CONECT C19 4 C20 C18 1H19 2H19 CONECT C18 4 C19 C17 1H18 2H18 CONECT C17 4 C18 O16 1H17 2H17 CONECT O16 2 C17 C11 CONECT C11 3 O16 C10 C12 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 C4 C6 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 H14 1 O14 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 H13 1 C13 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 N30 CONECT H39 1 C39 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H34 1 O34 END HET 6CA 70 HETNAM 6CA 4'-{6-[4-(2-CARBOXYPHENYLAMINO)-PHENOXY]-HEXYLOXY}- HETNAM 2 6CA BIPHENYL-4-CARBOXYLIC ACID FORMUL 6CA C32 H31 N1 O6 RESIDUE 6CL 28 CONECT N 3 HN2 CA H CONECT CA 4 N HA C CB CONECT CB 4 CA HB1 HB2 CG CONECT CG 4 CB HG1 HG2 CD CONECT CD 4 CG HD1 HD2 CE CONECT CE 4 CD HE CZ NZ 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 OXT O CONECT O 1 C CONECT OXT 2 C HXT 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 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HZ3 1 NZ CONECT H 1 N CONECT HXT 1 OXT CONECT HH2 1 OH2 END HET 6CL 28 HETNAM 6CL 6-CARBOXYLYSINE FORMUL 6CL C7 H15 N2 O4 1+ RESIDUE 6CP 48 CONECT C2 3 N1 N3 N2 CONECT C8 3 N7 N9 H8 CONECT C10 4 C11 O6 1H10 2H10 CONECT C11 4 C10 C12 C16 H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C11 C15 1H16 2H16 CONECT C19 3 C20 CL1 C18 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 4 C19 1HL1 2HL1 3HL1 CONECT H2 1 N2 CONECT H8 1 C8 CONECT H7 1 N7 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H20 1 C20 CONECT 1HL1 1CL1 CONECT 2HL1 1CL1 CONECT 3HL1 1CL1 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 END HET 6CP 48 HETNAM 6CP 6-CYCLOHEXYLMETHOXY-2-(3'-CHLOROANILINO) PURINE FORMUL 6CP C18 H23 N5 O1 CL1 RESIDUE 6CT 39 CONECT P 3 O1P O2P O5* CONECT O1P 2 P PHO1 CONECT O2P 1 P CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* C* H4* CONECT C3* 4 C4* O3* C2* H3* CONECT O3* 2 C3* *HO3 CONECT C2* 4 C3* C1* 1H2* 2H2* 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 1H5M 2H5M 3H5M CONECT C6 3 N1 C5 H6 CONECT C* 4 C4* C1* CM* H* CONECT CM* 4 C* 1HM* 2HM* 3HM* CONECT PHO1 1 O1P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT HN3 1 N3 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT H6 1 C6 CONECT H* 1 C* CONECT 1HM* 1 CM* CONECT 2HM* 1 CM* CONECT 3HM* 1 CM* END HET 6CT 39 HETNAM 6CT PHOSPHORIC ACID MONO-[5-HYDROXYMETHYL-2-METHYL-3- HETNAM 2 6CT THYMINYL-CYCLOPENTYLMETHYL]ESTER GROUP FORMUL 6CT C12 H18 N2 O6 P1 RESIDUE 6CW 27 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 3 CB CD1 CD2 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HE3 1 CE3 CONECT HXT 1 OXT END HET 6CW 27 HETNAM 6CW 6-CHLORO-L-TRYPTOPHAN FORMUL 6CW C11 H11 N2 O2 CL1 RESIDUE 6DE 34 CONECT O14 1 C13 CONECT C13 3 O14 O15 C12 CONECT O15 2 C13 C16 CONECT C16 4 O15 C17 1H16 2H16 CONECT C17 4 C16 1H17 2H17 3H17 CONECT C12 3 C13 C18 C10 CONECT C18 3 C12 C19 N1 CONECT C19 4 C18 1H19 2H19 3H19 CONECT C10 3 C12 N9 C11 CONECT C11 4 C10 1H11 2H11 3H11 CONECT N9 2 C10 N1 CONECT N1 3 C18 N9 C2 CONECT C2 3 N1 C8 C3 CONECT C3 3 C2 C5 CL4 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 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 END HET 6DE 34 HETNAM 6DE 1-(2-CHLOROPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE-4- HETNAM 2 6DE CARBOXYLIC ACID ETHYL ESTER FORMUL 6DE C14 H15 N2 O2 CL1 RESIDUE 6EA 51 CONECT N1 2 C6 C2 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C11 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C11 3 C4 N16 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C19 C15 CONECT C15 3 C14 C22 N16 CONECT N16 2 C11 C15 CONECT C19 3 C14 O25 C20 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 1H26 2H26 CONECT C27 4 C26 N30 C31 H27 CONECT N30 3 C27 1H30 2H30 CONECT C31 4 C27 C33 1H31 2H31 CONECT C33 3 C31 C36 C39 CONECT C36 3 C33 N37 H36 CONECT N37 3 C36 C38 H37 CONECT C38 3 N37 C43 C39 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 1H30 1 N30 CONECT 2H30 1 N30 CONECT H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT 1H31 1 C31 CONECT 2H31 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] HETNAM 2 6EA NAPHTYRIDIN-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 C7 O6 CONECT O6 2 C6 HO6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 1HM7 2HM7 3HM7 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 1HM8 2HM8 3HM8 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* 1H1* 2H1* 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* 1H5* 2H5* CONECT O5* 2 C5* P CONECT P 4 O5* O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P AP CONECT AP 4 O3P AO1 AO2 AO5* CONECT AO1 1AP CONECT AO2 2AP 2HOA CONECT AO5* 2AP AC5* CONECT AC5* 4AO5* AC4* AH51 AH52 CONECT AC4* 4AC5* AO4* AC3* AH4* CONECT AO4* 2AC4* AC1* CONECT AC3* 4AC4* AO3* AC2* AH3* CONECT AO3* 2AC3* AHO3 CONECT AC2* 4AC3* AO2* AC1* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC1* 4AO4* AC2* AN9 AH1* CONECT AN9 3AC1* AC8 AC4 CONECT AC8 3AN9 AN7 AH8 CONECT AN7 2AC8 AC5 CONECT AC5 3AN7 AC6 AC4 CONECT AC6 3AC5 AN6 AN1 CONECT AN6 3AC6 AH61 AH62 CONECT AN1 2AC6 AC2 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN9 AC5 AN3 CONECT 2HOA 1AO2 CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT AH4* 1AC4* CONECT AH3* 1AC3* CONECT AHO3 1AO3* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH1* 1AC1* CONECT AH8 1AC8 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH2 1AC2 CONECT HN3 1 N3 CONECT HO6 1 O6 CONECT 1HM7 1 C7M CONECT 2HM7 1 C7M CONECT 3HM7 1 C7M CONECT 1HM8 1 C8M CONECT 2HM8 1 C8M CONECT 3HM8 1 C8M CONECT H9 1 C9 CONECT 1H1* 1 C1* CONECT 2H1* 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOP 1 O2P END HET 6FA 87 HETNAM 6FA 6-HYDROXY-FLAVIN-ADENINE DINUCLEOTIDE FORMUL 6FA C27 H33 N9 O16 P2 RESIDUE 6GP 33 CONECT C1 4 N1 O5 C2 H1 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 1H6 2H6 CONECT O6 2 C6 HO6 CONECT N1 3 C1 C7 HN1 CONECT C7 3 N1 C8 O7 CONECT O7 1 C7 CONECT C8 3 C7 O9 O8 CONECT O8 1 C8 CONECT C9 4 O9 1H9 2H9 3H9 CONECT O9 2 C8 C9 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 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 6GP 33 HETNAM 6GP METHYL-N-(BETA-D-GLUCOPYRANOSYL)OXAMATE FORMUL 6GP C9 H15 N1 O8 RESIDUE 6HA 39 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 1H2* 2H2* CONECT C1* 4 C2* C6* N9 H1* CONECT C6* 4 O4* C1* 1H6* 2H6* 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 1H6 2H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT H1* 1 C1* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT HO3* 1 O3* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT H2 1 C2 CONECT 1H6 1 N6 CONECT 2H6 1 N6 CONECT H8 1 C8 END HET 6HA 39 HETNAM 6HA 1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(ADENIN-9-YL)-6'-O- HETNAM 2 6HA PHOSPHORYL-D-ARABINO-HEXITOL FORMUL 6HA C11 H16 N5 O6 P1 RESIDUE 6HC 37 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 1H2* 2H2* CONECT C1* 4 C2* C6* N1 H1* CONECT C6* 4 O4* C1* 1H6* 2H6* 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 1H4 2H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT H1* 1 C1* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT HO3* 1 O3* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT H5 1 C5 CONECT 1H4 1 N4 CONECT 2H4 1 N4 CONECT H6 1 C6 END HET 6HC 37 HETNAM 6HC 1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(CYTOSIN-1-YL)-6'-O- HETNAM 2 6HC PHOSPHORYL-D-ARABINO-HEXITOL FORMUL 6HC C10 H16 N3 O7 P1 RESIDUE 6HG 40 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 1H2* 2H2* CONECT C1* 4 C2* C6* N9 H1* CONECT C6* 4 O4* C1* 1H6* 2H6* 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 1H2 2H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT H1* 1 C1* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT HO3* 1 O3* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT H1 1 N1 CONECT 1H2 1 N2 CONECT 2H2 1 N2 CONECT H8 1 C8 END HET 6HG 40 HETNAM 6HG 1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(GUANIN-9-YL)-6'-O- HETNAM 2 6HG PHOSPHORYL-D-ARABINO-HEXITOL FORMUL 6HG C11 H16 N5 O7 P1 RESIDUE 6HT 39 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 1H2* 2H2* CONECT C1* 4 C2* C6* N1 H1* CONECT C6* 4 O4* C1* 1H6* 2H6* 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 1H5M 2H5M 3H5M CONECT C6 3 N1 C5 H6 CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT H1* 1 C1* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT HO3* 1 O3* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT H3 1 N3 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT H6 1 C6 END HET 6HT 39 HETNAM 6HT 1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(THYMIN-1-YL)-6'-O- HETNAM 2 6HT PHOSPHORYL-D-ARABINO-HEXITOL FORMUL 6HT C11 H17 N2 O8 P1 RESIDUE 6IA 52 CONECT O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H3T CONECT C2* 4 C3* C1* O2* H2* CONECT O2* 2 C2* 2HO* CONECT C1* 4 O4* C2* N9 H1* CONECT N9 3 C1* C4 C8 CONECT C8 3 N9 H8 N7 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C6 3 C5 N1 N6 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 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 C16 H14 CONECT C15 4 C14 1H15 2H15 3H15 CONECT C16 4 C14 1H16 2H16 3H16 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H1* 1 C1* CONECT H2 1 C2 CONECT H8 1 C8 CONECT HN6 1 N6 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 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 N3 C4 CONECT N1 2 C1 C2 CONECT C2 3 N1 N4 N2 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 C5 CONECT C4 3 C1 C3 C12 CONECT N3 3 C1 HN3 C20 CONECT N4 3 C2 1HN4 2HN4 CONECT C5 4 C3 1H5 2H5 C6 CONECT C6 4 C5 1H6 2H6 3H6 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 1H13 2H13 C14 CONECT C14 4 C13 1H14 2H14 C15 CONECT C15 4 C14 1H15 2H15 N5 CONECT N5 3 C10 C15 C16 CONECT C16 4 N5 1H16 2H16 C17 CONECT C17 4 C16 1H17 2H17 C18 CONECT C18 4 C17 1H18 2H18 O1 CONECT O1 2 C18 C19 CONECT C19 4 O1 1H19 2H19 3H19 CONECT C20 4 N3 1H20 2H20 C21 CONECT C21 4 C20 1H21 2H21 C25 CONECT C22 3 C27 H22 C23 CONECT C23 3 C22 H23 C24 CONECT C24 3 C23 C25 H24 CONECT C25 3 C21 C24 C26 CONECT C26 3 C25 H26 C27 CONECT C27 3 C22 C26 H27 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT HN3 1 N3 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H7 1 C7 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 END HET 6IG 68 HETNAM 6IG 6-ETHYL-5-[1-(3-METHOXYPROPYL)-1,2,3,4- HETNAM 2 6IG TETRAHYDROQUINOLIN-7-YL]-N~4~-(2-PHENYLETHYL) HETNAM 3 6IG 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 1H13 2H13 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 1H27 2H27 3H27 CONECT C32 4 C12 C34 1H32 2H32 CONECT C34 3 C32 N37 O40 CONECT N37 3 C34 1H37 2H37 CONECT O40 1 C34 CONECT O41 2 C1 C42 CONECT C42 4 O41 C43 1H42 2H42 CONECT C43 4 C42 C46 1H43 2H43 CONECT C46 4 C43 C49 1H46 2H46 CONECT C49 3 C46 O52 O54 CONECT O52 2 C49 HXT CONECT O54 1 C49 CONECT HXT 1 O52 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H37 1 N37 CONECT 2H37 1 N37 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 END HET 6IN 52 HETNAM 6IN 4-(1-BENZYL-3-CARBAMOYLMETHYL-2-METHYL-1H-INDOL-5- HETNAM 2 6IN YLOXY)-BUTYRIC ACID FORMUL 6IN C22 H24 N2 O4 RESIDUE 6MA 39 CONECT O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* C1* 1H2* 2H2* 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 1H6 CONECT C1 4 N6 1H1 2H1 3H1 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1H6 1 N6 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 END HET 6MA 39 HETNAM 6MA N6-METHYL-2'-DEOXYADENOSINE-5'-MONOPHOSPHATE FORMUL 6MA C11 H16 N5 O6 P1 RESIDUE 6MC 39 CONECT O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 2H2* C1* 1H2* 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 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 1H6 C1 CONECT C1 4 N6 1H1 2H1 3H1 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT 1H6 1 N6 CONECT H2 1 C2 CONECT H3T 1 O3* CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 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 2HOP CONECT O3P 2 P 3HOP 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 1H7M 2H7M CONECT N6M 2 C7M C5M CONECT C5M 3 C4A N6M O5M CONECT O5M 1 C5M CONECT C3I 4 C3M 1H3I 2H3I 3H3I CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3T 1 O3* CONECT 1H3I 1 C3I CONECT 2H3I 1 C3I CONECT 3H3I 1 C3I CONECT H8M 1 N8M CONECT 1H7M 1 N7M CONECT 2H7M 1 N7M END HET 6MI 42 HETNAM 6MI 6-METHYL-8-(2-DEOXY-RIBOFURANOSYL)ISOXANTHOPTERIDINE FORMUL 6MI C12 H16 N5 O8 P1 RESIDUE 6MO 1 CONECT MO 0 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 1H7 2H7 3H7 CONECT C5 3 C4 C6 N7 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N9 N7 H8 CONECT H2 1 C2 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT HN7 1 N7 CONECT H8 1 C8 END HET 6MP 16 HETNAM 6MP 6-METHYLPURINE FORMUL 6MP C6 H6 N4 RESIDUE 6MT 39 CONECT O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 2H2* C1* 1H2* 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 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 1H6 C1 CONECT C1 4 N6 1H1 2H1 3H1 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT 1H6 1 N6 CONECT H2 1 C2 CONECT H3T 1 O3* CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 END HET 6MT 39 HETNAM 6MT TRANS-N6-METHYL-DEOXY-ADENOSINE-5'-MONOPHOSPHATE FORMUL 6MT C11 H16 N5 O6 P1 RESIDUE 6NA 20 CONECT CA 4 C CB 1HAC 2HAC CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG 1HBC 2HBC CONECT CG 4 CB CD 1HGC 2HGC CONECT CD 4 CG C6 1HDC 2HDC CONECT C6 4 CD 1H6C 2H6C 3H6C CONECT OXT 2 C HXT CONECT 1HAC 1 CA CONECT 2HAC 1 CA CONECT 1HBC 1 CB CONECT 2HBC 1 CB CONECT 1HGC 1 CG CONECT 2HGC 1 CG CONECT 1HDC 1 CD CONECT 2HDC 1 CD CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 3H6C 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 C7 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N3 C5 CONECT C5 3 C4 N4 C6 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 1HN1 2HN1 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 N1' C4' CONECT C4' 3 C5' C3' O4' CONECT O4' 2 C4' H4' CONECT C3' 3 C4' N2' C1'' CONECT N2' 3 C3' N1' H2' CONECT N1' 2 C5' N2' CONECT C1'' 3 C3' C6'' C2'' CONECT C2'' 3C1'' C3'' H2'' CONECT C3'' 3C2'' C4'' H3'' CONECT C4'' 3C3'' C5'' H4'' CONECT C5'' 3C4'' C6'' H5'' CONECT C6'' 3C1'' C5'' H6'' CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HN2 1 N2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H2' 1 N2' CONECT H6'' 1C6'' CONECT H5'' 1C5'' CONECT H4'' 1C4'' CONECT H3'' 1C3'' CONECT H2'' 1C2'' CONECT H4' 1 O4' END HET 6NH 38 HETNAM 6NH 2-(4-HYDROXY-5-PHENYL-1H-PYRAZOL-3-YL)-1H- HETNAM 2 6NH BENZOIMIDAZOLE-5-CARBOXAMIDINE FORMUL 6NH C17 H14 N6 O1 RESIDUE 6NI 17 CONECT C6 3 C7 C5 N10 CONECT C7 3 C6 C8 1H7 CONECT C8 3 C7 C9 N1 CONECT C9 3 C8 C4 C3 CONECT C4 3 C9 C5 1H4 CONECT C5 3 C6 C4 1H5 CONECT N1 3 C8 N2 1HN1 CONECT N2 2 N1 C3 CONECT C3 3 C9 N2 1H3 CONECT N10 3 C6 O11 O12 CONECT O11 1 N10 CONECT O12 1 N10 CONECT 1H5 1 C5 CONECT 1H4 1 C4 CONECT 1H7 1 C7 CONECT 1HN1 1 N1 CONECT 1H3 1 C3 END HET 6NI 17 HETNAM 6NI 6-NITROINDAZOLE FORMUL 6NI C7 H5 N3 O2 RESIDUE 6NP 62 CONECT C1 3 N4 C4 N1 CONECT N1 2 C1 N2 CONECT N2 2 N1 C2 CONECT C2 3 N2 C3 C17 CONECT C3 3 C2 C4 C5 CONECT C5 3 C3 C6 C9 CONECT C6 3 C5 H6 C7 CONECT C7 3 C6 H7 N3 CONECT N3 2 C7 C8 CONECT C8 3 N3 H8 C9 CONECT C9 3 C5 C8 H9 CONECT C4 3 C1 C3 H4 CONECT C10 4 C27 1H10 2H10 C16 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 C22 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C23 C20 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 1H28 2H28 CONECT N4 3 C1 C28 C29 CONECT C29 4 N4 C30 1H29 2H29 CONECT C30 4 C29 N5 1H30 2H30 CONECT N5 3 C27 C30 HN5 CONECT HN5 1 N5 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT H4 1 C4 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H18 1 C18 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H27 1 C27 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 END HET 6NP 62 HETNAM 6NP 6((S)-3-BENZYLPIPERAZIN-1-YL)-3-(NAPHTHALEN-2-YL)-4- HETNAM 2 6NP (PYRIDIN-4-YL)PYRAZINE FORMUL 6NP C30 H27 N5 RESIDUE 6OG 40 CONECT P 4 O5* O1P O3P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT N9 3 C8 C4 C1* CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 N2 CONECT N2 3 C2 1HN2 2HN2 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* 1H2* 2H2* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* O4* H4* CONECT O4* 2 C4* C1* CONECT C1* 4 N9 C2* O4* H1* CONECT C3* 4 C2* C4* O3* H3* CONECT O3* 2 C3* H3T CONECT C 4 O6 1H 2H 3H CONECT O3P 2 P 3HOP CONECT 1H 1 C CONECT 2H 1 C CONECT 3H 1 C CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H8 1 C8 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P END HET 6OG 40 HETNAM 6OG 6-O-METHYL GUANOSINE-5'-MONOPHOSPHATE FORMUL 6OG C11 H16 N5 O7 P1 RESIDUE 6PE 60 CONECT O1 1 P1 CONECT O2 1 P1 CONECT P1 4 O1 O2 O8 O3 CONECT O3 2 P1 C1 CONECT C1 4 O3 H1 H2 C2 CONECT C2 4 C1 H3 O6 C3 CONECT C3 4 C2 H4 H5 O4 CONECT O4 2 C3 C4 CONECT C4 3 O4 O5 C5 CONECT O5 1 C4 CONECT C5 4 C4 H6 H7 C6 CONECT C6 4 C5 H8 H9 C7 CONECT C7 4 C6 H10 H11 C8 CONECT C8 4 C7 H12 H13 C9 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 H17 H18 C12 CONECT C12 4 C11 H19 H20 C13 CONECT C13 4 C12 H21 H22 C14 CONECT C14 4 C13 H23 H24 C15 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 H32 1 N1 CONECT H33 1 N1 CONECT H30 1 C17 CONECT H31 1 C17 CONECT H28 1 C16 CONECT H29 1 C16 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 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 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 END HET 6PE 60 HETNAM 6PE 1,2-DIHEXANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE FORMUL 6PE C17 H33 N1 O8 P1 RESIDUE 6PG 30 CONECT C1 3 C2 O1 O1A 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 1H6 2H6 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 2HOP CONECT O3P 2 P 3HOP CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P END HET 6PG 30 HETNAM 6PG 6-PHOSPHOGLUCONIC ACID FORMUL 6PG C6 H13 O10 P1 RESIDUE 6PL 137 CONECT C26 4 C25 1H26 2H26 3H26 CONECT C25 4 C26 C24 1H25 2H25 CONECT C24 4 C25 C23 1H24 2H24 CONECT C23 4 C24 C22 1H23 2H23 CONECT C22 4 C23 C21 1H22 2H22 CONECT C21 4 C22 C20 1H21 2H21 CONECT C20 4 C21 C19 1H20 2H20 CONECT C19 4 C20 C18 1H19 2H19 CONECT C18 4 C19 C17 1H18 2H18 CONECT C17 4 C18 C16 1H17 2H17 CONECT C16 4 C17 C15 1H16 2H16 CONECT C15 4 C16 C14 1H15 2H15 CONECT C14 4 C15 C13 1H14 2H14 CONECT C13 4 C14 C12 1H13 2H13 CONECT C12 4 C13 C11 1H12 2H12 CONECT C11 3 C12 O11 O3 CONECT O11 1 C11 CONECT O3 2 C11 C3 CONECT C3 4 O3 C2 1H3 2H3 CONECT C2 4 C3 C1 O2 H2 CONECT C1 4 C2 O3P 1H1 2H1 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 1H4 2H4 CONECT C5 4 C4 N 1H5 2H5 CONECT N 4 C5 C7 C8 C6 CONECT C7 4 N 1H7 2H7 3H7 CONECT C8 4 N 1H8 2H8 3H8 CONECT C6 4 N 1H6 2H6 3H6 CONECT O2 2 C2 C31 CONECT C31 3 O2 O31 C32 CONECT O31 1 C31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C33 C35 1H34 2H34 CONECT C35 4 C34 C36 1H35 2H35 CONECT C36 4 C35 C37 1H36 2H36 CONECT C37 4 C36 C38 1H37 2H37 CONECT C38 4 C37 C39 1H38 2H38 CONECT C39 4 C38 C40 1H39 2H39 CONECT C40 4 C39 C41 1H40 2H40 CONECT C41 4 C40 C42 1H41 2H41 CONECT C42 4 C41 C43 1H42 2H42 CONECT C43 4 C42 C44 1H43 2H43 CONECT C44 4 C43 C45 1H44 2H44 CONECT C45 4 C44 C46 1H45 2H45 CONECT C46 4 C45 C47 1H46 2H46 CONECT C47 4 C46 C48 1H47 2H47 CONECT C48 4 C47 1H48 2H48 3H48 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2P 1 O2P CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 3H48 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- HETNAM 2 6PL [(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN HETNAM 3 6PL -1-AMINIUM 4-OXIDE FORMUL 6PL C42 H85 N1 O8 P1 1+ RESIDUE 6PR 27 CONECT OAH 2 PAP HOAH CONECT PAP 4 OAH OAG CAJ OAE CONECT OAG 1 PAP CONECT OAE 2 PAP HOAE CONECT CAJ 4 PAP CAN 1HAJ 2HAJ CONECT CAN 3 CAJ N OAD CONECT OAD 1 CAN CONECT N 3 CAN CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 3 CB OD1 OD2 CONECT OD2 2 CG HOD2 CONECT OD1 1 CG CONECT C 3 CA NAA O CONECT O 1 C CONECT NAA 3 C 1HAA 2HAA CONECT HOAH 1 OAH CONECT HOAE 1 OAE CONECT 1HAJ 1 CAJ CONECT 2HAJ 1 CAJ CONECT HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HOD2 1 OD2 CONECT 1HAA 1 NAA CONECT 2HAA 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 HR1 OR1 OR5 CONECT CR2 4 CR1 CR3 HR2 OR2 CONECT CR3 4 CR2 CR4 HR3 OR3 CONECT CR4 4 CR3 OR4 HR4 CR5 CONECT CR5 4 CR4 OR5 HR5 CR6 CONECT CR6 4 CR5 1HR6 2HR6 OR6 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 HY1 OY5 CONECT CY2 4 CY1 CY3 HY2 OY2 CONECT CY3 4 CY2 CY4 HY3 OY3 CONECT CY4 4 CY3 NY4 H1 CY5 CONECT CY5 4 CY4 OY5 HY5 CY6 CONECT CY6 4 CY5 1HY6 2HY6 3HY6 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 CQ6 HQ1 CQ2 CONECT CQ2 4 CQ1 HQ2 OQ2 CQ3 CONECT OQ2 2 CQ2 H10 CONECT CQ3 4 CQ2 HQ3 OQ3 CQ4 CONECT OQ3 2 CQ3 H11 CONECT CQ4 4 CQ3 CQ5 HQ4 OQ4 CONECT OQ4 2 CQ4 CP1 CONECT CQ5 3 CQ4 CQ7 CQ6 CONECT CQ6 3 CQ1 CQ5 HQ6 CONECT CQ7 4 CQ5 OQ7 1HQ7 2HQ7 CONECT OQ7 2 CQ7 HQ7 CONECT CW1 4 OW5 HW1 OW1 CW2 CONECT CW2 4 CW1 HW2 OW2 CW3 CONECT CW3 4 CW2 HW3 OW3 CW4 CONECT CW4 4 CW3 CW5 HW4 OW4 CONECT CW5 4 CW4 CW6 HW5 OW5 CONECT CW6 4 OR1 CW5 1HW6 2HW6 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 HP1 OP5 CP2 CONECT CP2 4 CP1 CP3 HP2 OU2 CONECT CP3 4 CP2 CP4 HP3 OP3 CONECT CP4 4 CP3 CP5 HP4 OP4 CONECT CP5 4 CP4 OP5 HP5 CP6 CONECT CP6 4 CP5 1HP6 2HP6 OP6 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 HV1 OV5 CV2 CONECT CV2 4 CV1 CV3 HV2 OV2 CONECT CV3 4 CV2 CV4 HV3 OV3 CONECT CV4 4 CV3 CV5 HV4 OV4 CONECT CV5 4 CV4 OV5 HV5 CV6 CONECT CV6 4 CV5 1HV6 2HV6 OV6 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 HQ7 1 OQ7 CONECT 1HQ7 1 CQ7 CONECT 2HQ7 1 CQ7 CONECT HQ6 1 CQ6 CONECT HQ1 1 CQ1 CONECT HY4 1 NY4 CONECT H1 1 CY4 CONECT HY3 1 CY3 CONECT H2 1 OY3 CONECT HY2 1 CY2 CONECT H3 1 OY2 CONECT HY1 1 CY1 CONECT HY5 1 CY5 CONECT 1HY6 1 CY6 CONECT 2HY6 1 CY6 CONECT 3HY6 1 CY6 CONECT HR4 1 CR4 CONECT HR3 1 CR3 CONECT H4 1 OR3 CONECT HR2 1 CR2 CONECT H5 1 OR2 CONECT HR1 1 CR1 CONECT 1HW6 1 CW6 CONECT 2HW6 1 CW6 CONECT HW5 1 CW5 CONECT HW1 1 CW1 CONECT H6 1 OW1 CONECT HW2 1 CW2 CONECT H7 1 OW2 CONECT HW3 1 CW3 CONECT H8 1 OW3 CONECT HW4 1 CW4 CONECT H9 1 OW4 CONECT HR5 1 CR5 CONECT 1HR6 1 CR6 CONECT 2HR6 1 CR6 CONECT HR6 1 OR6 CONECT HQ2 1 CQ2 CONECT H10 1 OQ2 CONECT HQ3 1 CQ3 CONECT H11 1 OQ3 CONECT HQ4 1 CQ4 CONECT HP1 1 CP1 CONECT HP5 1 CP5 CONECT 1HP6 1 CP6 CONECT 2HP6 1 CP6 CONECT HP6 1 OP6 CONECT HP4 1 CP4 CONECT HV1 1 CV1 CONECT HV5 1 CV5 CONECT 1HV6 1 CV6 CONECT 2HV6 1 CV6 CONECT HV6 1 OV6 CONECT HV4 1 CV4 CONECT H12 1 OV4 CONECT HV3 1 CV3 CONECT H13 1 OV3 CONECT HV2 1 CV2 CONECT H14 1 OV2 CONECT HP3 1 CP3 CONECT H15 1 OP3 CONECT HP2 1 CP2 CONECT HU2 1 OU2 END HET 6SA 129 HETSYN 6SA 4,6-DIDEOXY-4-{[(4R,5R)-4-[(4-O-ALPHA-D-ERYTHRO- HETSYN 2 6SA HEXOPYRANOSYL-ALPHA-D-ERYTHRO-HEXOPYRANOSYL)OXY]-5,6- HETSYN 3 6SA DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}- HETSYN 4 6SA BETA-D-LYXO-HEXOPYRANOSYL-(1->4)-ALPHA-D-XYLO- HETSYN 5 6SA HEXOPYRANOSYL-(1->6)-BETA-D-ARABINO-HEXOPYRANOSE HETNAM 6SA ACARBOSE DERIVED HEXASACCHARIDE FORMUL 6SA C37 H63 N1 O28 RESIDUE 6UL 122 CONECT CBP 4 CBN 1HBP 2HBP 3HBP CONECT CBN 4 CBP CAX 1HBN 2HBN CONECT CAX 4 CBN CAY 1HAX 2HAX CONECT CAY 4 CAX CAZ 1HAY 2HAY CONECT CAZ 4 CAY CBA 1HAZ 2HAZ CONECT CBA 4 CAZ CBB 1HBA 2HBA CONECT CBB 4 CBA CBC 1HBB 2HBB CONECT CBC 4 CBB CBD 1HBC 2HBC CONECT CBD 4 CBC CBE 1HBD 2HBD CONECT CBE 4 CBD CBF 1HBE 2HBE CONECT CBF 4 CBE CBG 1HBF 2HBF CONECT CBG 4 CBF CBH 1HBG 2HBG CONECT CBH 4 CBG CBI 1HBH 2HBH CONECT CBI 4 CBH CBJ 1HBI 2HBI CONECT CBJ 4 CBI CBK 1HBJ 2HBJ CONECT CBK 4 CBJ CBL 1HBK 2HBK CONECT CBL 4 CBK CBM 1HBL 2HBL CONECT CBM 4 CBL CAW 1HBM 2HBM CONECT CAW 4 CBM CAV 1HAW 2HAW CONECT CAV 4 CAW CAU 1HAV 2HAV CONECT CAU 4 CAV CAT 1HAU 2HAU CONECT CAT 4 CAU CAS 1HAT 2HAT CONECT CAS 4 CAT CAR 1HAS 2HAS CONECT CAR 4 CAS OAQ 1HAR 2HAR CONECT OAQ 2 CAR CAP CONECT CAP 3 OAQ OBO CAO CONECT OBO 1 CAP CONECT CAO 4 CAP CAN 1HAO 2HAO CONECT CAN 4 CAO CAM 1HAN 2HAN CONECT CAM 4 CAN CAL 1HAM 2HAM CONECT CAL 4 CAM CAK 1HAL 2HAL CONECT CAK 4 CAL CAJ 1HAK 2HAK CONECT CAJ 4 CAK CAI 1HAJ 2HAJ CONECT CAI 4 CAJ CAH 1HAI 2HAI CONECT CAH 4 CAI CAG 1HAH 2HAH CONECT CAG 4 CAH CAF 1HAG 2HAG CONECT CAF 4 CAG CAE 1HAF 2HAF CONECT CAE 4 CAF CAD 1HAE 2HAE CONECT CAD 4 CAE CAC 1HAD 2HAD CONECT CAC 4 CAD CAB 1HAC 2HAC CONECT CAB 4 CAC CAA 1HAB 2HAB CONECT CAA 4 CAB 1HAA 2HAA 3HAA CONECT 1HBP 1 CBP CONECT 2HBP 1 CBP CONECT 3HBP 1 CBP CONECT 1HBN 1 CBN CONECT 2HBN 1 CBN CONECT 1HAX 1 CAX CONECT 2HAX 1 CAX CONECT 1HAY 1 CAY CONECT 2HAY 1 CAY CONECT 1HAZ 1 CAZ CONECT 2HAZ 1 CAZ CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 1HBD 1 CBD CONECT 2HBD 1 CBD CONECT 1HBE 1 CBE CONECT 2HBE 1 CBE CONECT 1HBF 1 CBF CONECT 2HBF 1 CBF CONECT 1HBG 1 CBG CONECT 2HBG 1 CBG CONECT 1HBH 1 CBH CONECT 2HBH 1 CBH CONECT 1HBI 1 CBI CONECT 2HBI 1 CBI CONECT 1HBJ 1 CBJ CONECT 2HBJ 1 CBJ CONECT 1HBK 1 CBK CONECT 2HBK 1 CBK CONECT 1HBL 1 CBL CONECT 2HBL 1 CBL CONECT 1HBM 1 CBM CONECT 2HBM 1 CBM CONECT 1HAW 1 CAW CONECT 2HAW 1 CAW CONECT 1HAV 1 CAV CONECT 2HAV 1 CAV CONECT 1HAU 1 CAU CONECT 2HAU 1 CAU CONECT 1HAT 1 CAT CONECT 2HAT 1 CAT CONECT 1HAS 1 CAS CONECT 2HAS 1 CAS CONECT 1HAR 1 CAR CONECT 2HAR 1 CAR CONECT 1HAO 1 CAO CONECT 2HAO 1 CAO CONECT 1HAN 1 CAN CONECT 2HAN 1 CAN CONECT 1HAM 1 CAM CONECT 2HAM 1 CAM CONECT 1HAL 1 CAL CONECT 2HAL 1 CAL CONECT 1HAK 1 CAK CONECT 2HAK 1 CAK CONECT 1HAJ 1 CAJ CONECT 2HAJ 1 CAJ CONECT 1HAI 1 CAI CONECT 2HAI 1 CAI CONECT 1HAH 1 CAH CONECT 2HAH 1 CAH CONECT 1HAG 1 CAG CONECT 2HAG 1 CAG CONECT 1HAF 1 CAF CONECT 2HAF 1 CAF CONECT 1HAE 1 CAE CONECT 2HAE 1 CAE CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 3HAA 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 1H10 2H10 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 1H12 CONECT C13 3 C12 C14 1H13 CONECT C14 3 C13 C15 1H14 CONECT C15 3 C14 C16 1H15 CONECT C16 3 C11 C15 1H16 CONECT C17 4 C10 C18 N1 1H17 CONECT C18 3 C17 O2 N3 CONECT O2 1 C18 CONECT N3 3 C18 C19 C22 CONECT C19 4 N3 C20 1H19 2H19 CONECT C20 4 C19 C21 C22 1H20 CONECT C21 3 C20 O3 O4 CONECT O3 1 C21 CONECT O4 2 C21 HO4 CONECT C22 4 N3 C20 1H22 2H22 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 HO4 1 O4 CONECT 1H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H13 1 C13 CONECT 1H14 1 C14 CONECT 1H15 1 C15 CONECT 1H16 1 C16 CONECT 1H12 1 C12 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H17 1 C17 CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HN2 1 N2 END HET 700 50 HETSYN 700 CP403700, (S)-1-{2-[(5-CHLORO-1H-INDOLE-2-CARBONYL)- HETSYN 2 700 AMINO]-3-PHENYL-PROPIONYL}-AZETIDINE-3-CARBOXYLATE HETNAM 700 [5-CHLORO-1H-INDOL-2-CARBONYL-PHENYLALANINYL]- HETNAM 2 700 AZETIDINE-3-CARBOXYLIC ACID FORMUL 700 C22 H20 N3 O4 CL1 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 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 N26 1H25 2H25 CONECT N26 3 C25 C27 C31 CONECT C27 4 N26 C28 1H27 2H27 CONECT C28 4 C27 O29 1H28 2H28 CONECT O29 2 C28 C30 CONECT C30 4 O29 C31 1H30 2H30 CONECT C31 4 N26 C30 1H31 2H31 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 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 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] HETSYN 3 703 IMIDAZOL-7-ONE HETNAM 703 5-(3-MORPHOLIN-4-YL-PROPYL)-2-(3-NITRO-PHENYL)-4- HETNAM 2 703 THIOXO-4,5-DIHYDRO-1-THIA-3B,5-DIAZA-CYCLOPENTA[A] HETNAM 3 703 PENTALEN-6-ONE FORMUL 703 C21 H20 N4 O4 S2 RESIDUE 709 41 CONECT C1 3 C10 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 C7 CONECT C7 3 C6 N14 C8 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 1H12 2H12 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 1H23 2H23 3H23 CONECT O24 2 C21 H24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT H24 1 O24 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H14 1 N14 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT 1H12 1 N12 CONECT 2H12 1 N12 CONECT H13 1 N13 END HET 709 41 HETSYN 709 N-{7-[AMINO(IMINO)METHYL]-1-NAPHTHYL}-3-HYDROXY-2- HETSYN 2 709 METHYLBENZAMIDE 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 N3 S2 CONECT S2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT C5 3 C4 C6 C5M CONECT C6 3 N1 C5 H6 CONECT C5M 4 C5 C8 1H5M 2H5M CONECT C8 3 C5M O8 O9 CONECT O8 1 C8 CONECT O9 2 C8 C9 CONECT C9 4 O9 1H9 2H9 3H9 CONECT C1* 4 N1 C2* O4* H1* CONECT O2* 2 C2* 2HO* CONECT C2* 4 C1* O2* C3* H2* CONECT O3* 2 C3* H3T CONECT C3* 4 C2* O3* C4* H3* CONECT C4* 4 C3* O4* C5* H4* CONECT O4* 2 C1* C4* 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 2HOP CONECT O3P 2 P 3HOP CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT H3T 1 O3* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 END HET 70U 43 HETNAM 70U 5-(O-METHYLACETO)-2-THIO-2-DEOXY-URIDINE-5'- HETNAM 2 70U MONOPHOSPHATE FORMUL 70U C12 H17 N2 O10 P1 S1 RESIDUE 711 65 CONECT N1 2 C1 HN1 CONECT C1 3 N1 N2 C2 CONECT N2 3 C1 1HN2 2HN2 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 1H12 2H12 CONECT N21 3 C12 C21 C28 CONECT C21 3 N21 C22 N22 CONECT C22 4 C21 1H22 2H22 3H22 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 1H32 2H32 CONECT C33 4 C32 N31 1H33 2H33 CONECT N31 3 C33 C34 C36 CONECT C34 4 N31 C35 1H34 2H34 CONECT C35 4 C31 C34 1H35 2H35 CONECT C36 3 N31 N32 C37 CONECT N32 2 C36 HN32 CONECT C37 4 C36 1H37 2H37 3H37 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H3 1 C3 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT HN22 1 N22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT HN32 1 N32 END HET 711 65 HETSYN 711 ZK-806711 HETNAM 711 7-[[6-[[1-(1-IMINOETHYL)PIPERIDIN-4-YL]OXY]-2-METHYL- HETNAM 2 711 BENZIMIDAZOL-1-YL]METHYL]NAPHTHALENE-2-CARBOXIMIDAMID FORMUL 711 C27 H31 N6 O1 1+ RESIDUE 715 43 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 F10 CONECT C3 3 C2 C11 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 F9 C6 CONECT C6 3 C1 C5 F46 CONECT F9 1 C5 CONECT F10 1 C2 CONECT C11 4 C3 C12 1H11 2H11 CONECT C12 4 C11 N20 C15 H12 CONECT C15 4 C12 C16 1H15 2H15 CONECT C16 3 C15 O22 N19 CONECT N19 3 C16 C25 C29 CONECT N20 3 C12 1H20 2H20 CONECT O22 1 C16 CONECT C25 4 N19 C26 1H25 2H25 CONECT C26 4 C25 N27 1H26 2H26 CONECT N27 3 C26 C28 C39 CONECT C28 3 N27 C29 N41 CONECT C29 4 N19 C28 1H29 2H29 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 1H20 1 N20 CONECT 2H20 1 N20 CONECT H12 1 C12 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H4 1 C4 CONECT H1 1 C1 END HET 715 43 HETNAM 715 (2R)-4-OXO-4-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4] HETNAM 2 715 TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-1-(2,4,5- HETNAM 3 715 TRIFLUOROPHENYL)BUTAN-2-AMINE FORMUL 715 C16 H15 N5 O1 F6 RESIDUE 716 61 CONECT CX 3 CY OX CZ 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 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 N6 1H5 2H5 CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 N8 N9 CONECT N8 3 C7 1HN8 2HN8 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 C18 C16 H15 CONECT C16 3 N2 C15 O17 CONECT O17 1 C16 CONECT C18 4 C15 C19 C20 H18 CONECT C19 4 C18 1H19 2H19 3H19 CONECT C20 4 C18 1H20 2H20 3H20 CONECT C21 3 N14 O23 C22 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 CL31 C30 CONECT C30 3 C25 C29 H30 CONECT CL31 1 C29 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT H15 1 C15 CONECT H14 1 N14 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT HN2 1 N2 CONECT HY 1 CY CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT HN6 1 N6 CONECT 1HN8 1 N8 CONECT 2HN8 1 N8 CONECT HN9 1 N9 CONECT H11 1 C11 CONECT H12 1 C12 END HET 716 61 HETNAM 716 2-[2-(3-CHLORO-PHENYL)-2-HYDROXY-ACETYLAMINO]-N-[4- HETNAM 2 716 GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-3-METHYL- HETNAM 3 716 BUTYRAMIDE FORMUL 716 C22 H27 N6 O4 CL1 S1 RESIDUE 730 74 CONECT S1 4 N12 C2 O38 O39 CONECT O39 1 S1 CONECT O38 1 S1 CONECT N12 3 S1 C13 HN12 CONECT C13 4 N12 C14 C24 H13 CONECT C24 3 C13 N26 O25 CONECT N26 3 C24 C27 C31 CONECT C31 4 N26 C30 1H31 2H31 CONECT C30 4 C31 C29 1H30 2H30 CONECT C29 4 C30 C28 C32 H29 CONECT C32 4 C29 C33 1H32 2H32 CONECT C33 4 C32 N34 1H33 2H33 CONECT N34 3 C33 C35 HN34 CONECT C35 3 N34 N36 N37 CONECT N37 2 C35 HN37 CONECT N36 3 C35 1H36 2H36 CONECT C28 4 C29 C27 1H28 2H28 CONECT C27 4 N26 C28 1H27 2H27 CONECT O25 1 C24 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 3 C14 C16 C20 CONECT C20 3 C15 C19 H20 CONECT C19 3 C20 C18 C21 CONECT C21 3 C19 N22 N23 CONECT N23 2 C21 HN23 CONECT N22 3 C21 1H22 2H22 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C15 C17 H16 CONECT C2 3 S1 C3 C7 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 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT H29 1 C29 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT HN34 1 N34 CONECT HN37 1 N37 CONECT 1H36 1 N36 CONECT 2H36 1 N36 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H20 1 C20 CONECT HN23 1 N23 CONECT 1H22 1 N22 CONECT 2H22 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- HETNAM 2 730 (NAPHTHALENE-2-SULFONAMIDO)-3-OXOPROPYL)BENZIMIDAMIDE FORMUL 730 C28 H35 N7 O3 S1 RESIDUE 736 61 CONECT C1 3 N2 H1 C6 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 C9 CONECT C4 3 C3 C13 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C9 4 C3 H9 C10 C24 CONECT C10 3 C9 C11 C18 CONECT C11 3 C10 C12 C21 CONECT C12 3 C11 N1 C13 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 H24 C29 C25 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 N27 1H26 2H26 CONECT N27 3 C26 C28 S1 CONECT C28 4 N27 C29 1H28 2H28 CONECT C29 4 C24 C28 1H29 2H29 CONECT CL40 1 C20 CONECT S1 4 N27 O1 O2 C15 CONECT N1 3 C12 C2 C7 CONECT C2 4 N1 C8 1H2 2H2 CONECT C7 4 N1 1H7 2H7 C14 CONECT C8 4 C2 N3 1H8 2H8 CONECT C14 4 C7 N3 1H14 2H14 CONECT N3 3 C8 C14 HN3 CONECT O1 1 S1 CONECT C15 4 S1 1H15 2H15 3H15 CONECT O2 1 S1 CONECT HN3 1 N3 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H13 1 C13 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H24 1 C24 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H14 1 C14 CONECT 2H14 1 C14 END HET 736 61 HETNAM 736 (11S)-8-CHLORO-11-[1-(METHYLSULFONYL)PIPERIDIN-4-YL]- HETNAM 2 736 6-PIPERAZIN-1-YL-11H-BENZO[5,6]CYCLOHEPTA[1,2-B] HETNAM 3 736 PYRIDINE FORMUL 736 C24 H29 N4 O2 CL1 S1 RESIDUE 737 78 CONECT CX 3 CY OX CZ 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 1H06 2H06 CONECT C07 4 C06 C08 1H07 2H07 CONECT C08 4 C07 N09 1H08 2H08 CONECT N09 3 C08 C10 H09 CONECT C10 3 N09 N11 N12 CONECT N11 3 C10 1H11 2H11 CONECT N12 2 C10 H12 CONECT C13 3 N05 C15 O14 CONECT O14 1 C13 CONECT C15 4 C13 N16 1H15 2H15 CONECT N16 3 C15 C21 C17 CONECT C17 3 N16 C23 N18 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 H19 CONECT C20 3 C19 N22 C21 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 C29 C28 CONECT C28 3 C23 C27 H28 CONECT C29 4 C27 1H29 2H29 3H29 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 1H35 2H35 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 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H19 1 C19 CONECT H22 1 N22 CONECT 1H35 1 C35 CONECT 2H35 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 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H05 1 N05 CONECT HY 1 CY CONECT 1H06 1 C06 CONECT 2H06 1 C06 CONECT 1H07 1 C07 CONECT 2H07 1 C07 CONECT 1H08 1 C08 CONECT 2H08 1 C08 CONECT H09 1 N09 CONECT 1H11 1 N11 CONECT 2H11 1 N11 CONECT H12 1 N12 CONECT H32 1 C32 CONECT H33 1 C33 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- HETNAM 3 737 PYRIMIDIN-1-YL}-ACETAMIDE FORMUL 737 C32 H33 N9 O3 S1 RESIDUE 739 73 CONECT CBC 4 SCC CAC 1HBC 2HBC CONECT SCC 2 CBC HCC CONECT CC 4 CAC NI 1HCC 2HCC CONECT NC 3 CAC 1HNC 2HNC 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 1HCI 2HCI 3HCI CONECT CDI 4 CBI CEI 1HDI 2HDI CONECT CEI 4 CDI 1HEI 2HEI 3HEI CONECT CI 4 CAI O'F 1HI 2HI CONECT O'F 2 CI CAF CONECT CAF 4 O'F CBF CF HAF CONECT CBF 4 CAF CCF 1HBF 2HBF 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 1HBM 2HBM CONECT CCM 4 CBM SDM 1HCM 2HCM CONECT SDM 4 CCM ODM OEM CEM CONECT ODM 1 SDM CONECT OEM 1 SDM CONECT CEM 4 SDM 1HEM 2HEM 3HEM CONECT CM 3 CAM O OXT CONECT O 2 CM HO CONECT OXT 1 CM CONECT HCC 1 SCC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT HAC 1 CAC CONECT 1HNC 1 NC CONECT 2HNC 1 NC CONECT 1HCC 1 CC CONECT 2HCC 1 CC CONECT HNI 1 NI CONECT HAI 1 CAI CONECT HBI 1 CBI CONECT 1HCI 1 CCI CONECT 2HCI 1 CCI CONECT 3HCI 1 CCI CONECT 1HDI 1 CDI CONECT 2HDI 1 CDI CONECT 1HEI 1 CEI CONECT 2HEI 1 CEI CONECT 3HEI 1 CEI CONECT 1HI 1 CI CONECT 2HI 1 CI CONECT HAF 1 CAF CONECT HNM 1 NM CONECT HAM 1 CAM CONECT HO 1 O CONECT 1HBM 1 CBM CONECT 2HBM 1 CBM CONECT 1HCM 1 CCM CONECT 2HCM 1 CCM CONECT 1HEM 1 CEM CONECT 2HEM 1 CEM CONECT 3HEM 1 CEM CONECT 1HBF 1 CBF CONECT 2HBF 1 CBF CONECT HDF 1 CDF CONECT HEF 1 CEF CONECT HFF 1 CFF CONECT HGF 1 CGF CONECT HHF 1 CHF END HET 739 73 HETSYN 739 L-739,750 HETNAM 739 2(S)-{2(S)-[2(R)-AMINO-3-MERCAPTO]PROPYLAMINO-3(S)- HETNAM 2 739 METHYL}PENTYLOXY-3-PHENYLPROPIONYLMETHIONINE SULFONE FORMUL 739 C23 H39 N3 O6 S2 RESIDUE 73Q 28 CONECT C1 4 C2 3H1 2H1 1H1 CONECT C2 3 C1 N1 C12 CONECT N1 2 C2 N2 CONECT N2 3 N1 C3 C4 CONECT C3 4 N2 3H3 2H3 1H3 CONECT C4 3 N2 C12 N3 CONECT N3 3 C4 O1 C5 CONECT O1 2 N3 HO1 CONECT C5 3 N3 C10 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 CL CONECT CL 1 C8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 C11 CONECT C11 3 C10 C12 O2 CONECT O2 1 C11 CONECT C12 3 C2 C4 C11 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT HO1 1 O1 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H6 1 C6 END HET 73Q 28 HETNAM 73Q 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H- HETNAM 2 73Q PYRAZOLO[3,4-B]QUINOLIN-4-ONE FORMUL 73Q C12 H10 N3 O2 CL1 RESIDUE 73V 69 CONECT C19 4 C18 1H19 2H19 3H19 CONECT C18 4 C19 C17 1H18 2H18 CONECT C17 4 C18 N3 1H17 2H17 CONECT N3 3 C17 C16 HN3 CONECT C10 3 C9 C11 C15 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 1H9 2H9 CONECT O1 2 C3 C2 CONECT C3 4 O1 C2 C4 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 C20 C6 H5 CONECT C6 3 C5 O5 N2 CONECT O5 1 C6 CONECT C20 4 C5 C21 C22 H20 CONECT C22 4 C20 C23 1H22 2H22 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C23 4 C22 1H23 2H23 3H23 CONECT N2 3 C6 C24 C7 CONECT C7 4 N2 C26 C8 H7 CONECT C8 3 C7 O6 O7 CONECT O7 2 C9 C8 CONECT O6 1 C8 CONECT C26 4 C7 C25 1H26 2H26 CONECT C25 4 C26 C24 1H25 2H25 CONECT C24 4 N2 C25 1H24 2H24 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT HN3 1 N3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 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- HETNAM 2 73V YL}CARBONYL)-L-ISOLEUCYL-L-PROLINATE FORMUL 73V C25 H35 N3 O6 RESIDUE 744 46 CONECT C1 4 C6 H8 H1 C2 CONECT C2 4 C1 C3 H2 H10 CONECT C3 4 C2 N11 H3 C4 CONECT C4 4 C3 1H4 2H4 C5 CONECT C5 4 C4 H4 H5 C6 CONECT C6 4 C1 C5 H7 H6 CONECT C7 3 N11 O15 C8 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C12 H9 C10 CONECT C10 4 C9 1H10 2H10 N11 CONECT N11 3 C3 C7 C10 CONECT C12 3 C9 N13 O14 CONECT N13 3 C12 HN13 C15 CONECT O14 1 C12 CONECT O15 1 C7 CONECT C15 3 N13 C20 C16 CONECT C20 3 C15 C19 C23 CONECT C23 4 C20 1H23 2H23 3H23 CONECT C19 3 C20 H19 C18 CONECT C18 3 C19 H18 C17 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 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 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 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 END HET 744 46 HETNAM 744 (3S)-N-(5-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5- HETNAM 2 744 OXOPYRROLIDINE-3-CARBOXAMIDE FORMUL 744 C18 H23 N2 O2 CL1 RESIDUE 745 40 CONECT C1 3 C2 C6 C23 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C10 C4 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 C17 C13 CONECT C13 3 C4 C12 H13 CONECT C17 3 C12 N18 N19 CONECT N18 2 C17 H18 CONECT N19 3 C17 1H19 2H19 CONECT C23 4 C1 H23 C7 C24 CONECT C24 4 C23 C7 H24 C25 CONECT C25 3 C24 C30 C26 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 1H7 2H7 CONECT H18 1 N18 CONECT 1H19 1 N19 CONECT 2H19 1 N19 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H23 1 C23 CONECT 1H7 1 C7 CONECT 2H7 1 C7 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 745 40 HETNAM 745 TRANS-6-(2-PHENYLCYCLOPROPYL)-NAPHTHALENE-2- HETNAM 2 745 CARBOXAMIDINE FORMUL 745 C20 H18 N2 RESIDUE 74M 59 CONECT C2 4 C10 H2 O1 C3 CONECT O1 2 C2 C3 CONECT C3 4 C2 O1 H3 C4 CONECT C4 3 C3 O4 N1 CONECT O4 1 C4 CONECT N1 3 C4 HN1 C5 CONECT C5 4 N1 H5 C6 C14 CONECT C6 3 C5 O5 N2 CONECT O5 1 C6 CONECT C14 4 C5 H14 C15 C16 CONECT C16 4 C14 1H16 2H16 C17 CONECT C15 4 C14 1H15 2H15 3H15 CONECT C17 4 C16 1H17 2H17 3H17 CONECT N2 3 C6 C18 C7 CONECT C7 4 N2 C20 H7 C8 CONECT C8 3 C7 O6 O7 CONECT O6 1 C8 CONECT C20 4 C7 C19 1H20 2H20 CONECT C19 4 C20 C18 1H19 2H19 CONECT C18 4 N2 C19 1H18 2H18 CONECT O7 2 C8 C9 CONECT C9 4 O7 1H9 2H9 3H9 CONECT N3 3 HN3 C10 C11 CONECT C11 4 N3 1H11 2H11 C12 CONECT C12 4 C11 1H12 2H12 C13 CONECT C13 4 C12 1H13 2H13 3H13 CONECT C10 3 C2 N3 O2 CONECT O2 1 C10 CONECT HN3 1 N3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 END HET 74M 59 HETSYN 74M CA074ME, N-(L-3-TRANS-PROPYLCARBAMOYLOXIRANE-2- HETSYN 2 74M CARBONYL)-L-ISOLEUCYL-L-PROLINE METHYL ESTER HETNAM 74M METHYL N-({(2S,3S)-3-[(PROPYLAMINO)CARBONYL]OXIRAN-2- HETNAM 2 74M YL}CARBONYL)-L-ISOLEUCYL-L-PROLINATE FORMUL 74M C19 H31 N3 O6 RESIDUE 750 99 CONECT C1 4 O2 C6 1HC1 2HC1 CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 1HC3 2HC3 CONECT C4 4 C3 N5 1HC4 2HC4 CONECT N5 3 C4 C6 C7 CONECT C6 4 C1 N5 1HC6 2HC6 CONECT C7 4 N5 C8 1HC7 2HC7 CONECT C8 4 C7 O9 1HC8 2HC8 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 1H23 2H23 CONECT C24 4 C23 C25 C26 H24 CONECT C25 4 C24 1H25 2H25 3H25 CONECT C26 4 C24 1H26 2H26 3H26 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 1H33 2H33 CONECT N34 3 C33 C35 C38 CONECT C35 4 N34 C36 1H35 2H35 CONECT C36 4 C35 C37 1H36 2H36 CONECT C37 4 C30 C36 1H37 2H37 CONECT C38 3 N34 O39 C40 CONECT O39 1 C38 CONECT C40 4 C38 C41 1H40 2H40 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 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H21 1 N21 CONECT H30 1 C30 CONECT H46 1 C46 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT H29 1 N29 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 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) HETNAM 3 750 ACETYL]AZEPAN-4-YLCARBAMOYL}BUTYL)AMIDE FORMUL 750 C40 H47 N5 O7 RESIDUE 75V 48 CONECT C9 3 C2 O2 O3 CONECT O2 1 C9 CONECT O3 2 C9 C10 CONECT C10 4 O3 1H10 2H10 C11 CONECT C11 4 C10 1H11 2H11 3H11 CONECT C4 3 N1 O4 C3 CONECT C3 4 C4 H3 O1 C2 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 H5 C12 CONECT C6 3 C5 N2 O5 CONECT O5 1 C6 CONECT C12 4 C5 H12 C13 C14 CONECT C14 4 C12 1H14 2H14 C15 CONECT C13 4 C12 1H13 2H13 3H13 CONECT C15 4 C14 1H15 2H15 3H15 CONECT N2 3 C6 C7 HN2 CONECT C7 4 N2 C8 H7 C16 CONECT C8 3 C7 O6 O7 CONECT O6 2 C8 HO6 CONECT C16 4 C7 1H16 2H16 3H16 CONECT O7 1 C8 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H2 1 C2 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 END HET 75V 48 HETSYN 75V CA075, N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)- HETSYN 2 75V L-ISOLEUCYL-L-ALANINE HETNAM 75V N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L- HETNAM 2 75V ISOLEUCYL-L-ALANINE FORMUL 75V C15 H24 N2 O7 RESIDUE 760 42 CONECT C1 4 C2 C11 2H1 1H1 CONECT C2 4 C1 C3 2H2 1H2 CONECT C3 4 C2 C4 2H3 1H3 CONECT C4 4 C3 C12 2H4 1H4 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 1H17 2H17 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 2H1 1 C1 CONECT 1H1 1 C1 CONECT 2H2 1 C2 CONECT 1H2 1 C2 CONECT 2H3 1 C3 CONECT 1H3 1 C3 CONECT 2H4 1 C4 CONECT 1H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H15 1 N15 CONECT 1H17 1 C17 CONECT 2H17 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 1H1 CONECT C2 3 C1 C3 1H2 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 C14 CONECT C5 3 C4 C6 1H5 CONECT C6 3 C1 C5 1H6 CONECT C11 3 C3 C12 1H11 CONECT C12 3 C11 C13 N20 CONECT C13 3 C12 C14 C17 CONECT C14 3 C4 C13 1H14 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 1H1 1 C1 CONECT 1H2 1 C2 CONECT 1H6 1 C6 CONECT 1H5 1 C5 CONECT 1H11 1 C11 CONECT 1H14 1 C14 CONECT H20 1 N20 CONECT H25 1 O25 CONECT H19 1 O19 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 C3 CL2 CONECT CL2 1 C2 CONECT C3 3 C2 HC3 C4 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 HN3 C8 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' HC2' C3' CONECT C3' 3 C2' HC3' C4' CONECT C4' 3 C3' HC4' C5' CONECT C5' 3 C4' C6' C1'' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT C1'' 3 C5' C2'' C6'' CONECT C2'' 3C1'' C3'' H2'' CONECT C3'' 3C2'' C4'' H3'' CONECT C4'' 3C3'' C5'' H4'' CONECT C5'' 3C4'' C6'' H5'' CONECT C6'' 3C1'' C5'' H6'' 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 H2'' 1C2'' CONECT H3'' 1C3'' CONECT H4'' 1C4'' CONECT H5'' 1C5'' CONECT H6'' 1C6'' END HET 762 41 HETSYN 762 CRA_10762 HETNAM 762 3-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-1H-BENZIMIDAZOL-2- HETNAM 2 762 YL}-1,1'-BIPHENYL-2-OLATE FORMUL 762 C20 H15 N4 O1 CL1 RESIDUE 76V 57 CONECT C10 4 O3 1H10 2H10 C11 CONECT C11 4 C10 1H11 2H11 3H11 CONECT C9 3 C2 O2 O3 CONECT O2 1 C9 CONECT O3 2 C10 C9 CONECT C3 4 C4 H3 O1 C2 CONECT C2 4 C9 C3 O1 H2 CONECT O1 2 C3 C2 CONECT C4 3 C3 N1 O4 CONECT O4 1 C4 CONECT N1 3 C4 C5 HN1 CONECT C5 4 N1 C6 H5 C12 CONECT C6 3 C5 N2 O5 CONECT O5 1 C6 CONECT C12 4 C5 H12 C13 C14 CONECT C14 4 C12 1H14 2H14 C15 CONECT C13 4 C12 1H13 2H13 3H13 CONECT C15 4 C14 1H15 2H15 3H15 CONECT N2 3 C6 C7 HN2 CONECT C7 4 N2 C8 H7 C16 CONECT C8 3 C7 O7 O6 CONECT O7 2 C8 HO7 CONECT C16 4 C7 H16 C17 C18 CONECT C18 4 C16 1H18 2H18 C19 CONECT C17 4 C16 1H17 2H17 3H17 CONECT C19 4 C18 1H19 2H19 3H19 CONECT O6 1 C8 CONECT HO7 1 O7 CONECT H7 1 C7 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H2 1 C2 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 END HET 76V 57 HETSYN 76V CA076, N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)- HETSYN 2 76V L-ISOLEUCYL-L-ISOLEUCINE HETNAM 76V N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L- HETNAM 2 76V ISOLEUCYL-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 1H2N 2H2N 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 1H8C 2H8C CONECT C15 4 C16 O3 1H15 2H15 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 1H22 2H22 3H22 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 1H23 2H23 3H23 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT H1N 1 N1 CONECT 1H2N 1 N2 CONECT 2H2N 1 N2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H4 1 C4 CONECT HA 1 N3 CONECT H6 1 C6 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H10 1 C10 CONECT H13 1 C13 CONECT HB 1 N4 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 END HET 771 58 HETNAM 771 4-(4-BENZYLOXY-2-METHANESULFONYLAMINO-5-METHOXY- HETNAM 2 771 BENZYLAMINO)-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 N10 C5 CONECT C5 3 C4 O11 C6 CONECT C6 3 C1 C5 H6 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C15 N10 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 H6 1 C6 CONECT H2 1 C2 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 HO3 C9 CONECT C9 4 O3 H9 C8 C10 CONECT C8 4 C9 H8 O1 O2 CONECT O1 2 C8 C12 CONECT C12 4 O1 H12 C13 C11 CONECT C13 4 C12 1H13 2H13 3H13 CONECT C11 4 C12 1H11 2H11 C10 CONECT C10 4 C9 C11 H10 N1 CONECT N1 3 C10 C14 C15 CONECT C14 4 N1 1H14 2H14 3H14 CONECT C15 4 N1 1H15 2H15 3H15 CONECT O2 2 C8 C7 CONECT C7 4 O2 H7 C5 C16 CONECT C5 4 C7 H5 C4 C6 CONECT C4 3 C5 O10 C2 CONECT O10 1 C4 CONECT C2 4 C4 H2 C1 C3 CONECT C1 3 C2 O5 O4 CONECT O5 1 C1 CONECT O4 2 C1 C25 CONECT C25 4 O4 H25 C42 C26 CONECT C42 4 C25 1H42 2H42 C43 CONECT C43 4 C42 1H43 2H43 3H43 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 HN2 C23 CONECT C23 4 C26 N2 H23 C22 CONECT C22 4 C23 H22 C21 C41 CONECT C21 3 C22 O9 C19 CONECT O9 1 C21 CONECT C19 4 C21 H19 C20 C18 CONECT C20 4 C19 1H20 2H20 3H20 CONECT C18 4 C19 1H18 2H18 C16 CONECT C16 4 C7 C18 O8 C17 CONECT O8 2 C16 C28 CONECT C28 4 O8 1H28 2H28 C29 CONECT C29 3 C28 H29 C30 CONECT C30 3 C29 H30 C31 CONECT C31 3 C30 C32 C40 CONECT C32 3 C31 H32 C33 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 H37 C36 CONECT C36 3 C37 H36 C35 CONECT C35 3 C36 H35 C34 CONECT C34 3 C33 C35 H34 CONECT C17 4 C16 1H17 2H17 3H17 CONECT C41 4 C22 1H41 2H41 3H41 CONECT C27 4 C26 1H27 2H27 3H27 CONECT C3 4 C2 1H3 2H3 3H3 CONECT C6 4 C5 1H6 2H6 3H6 CONECT HO3 1 O3 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H10 1 C10 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H25 1 C25 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 3H43 1 C43 CONECT HN2 1 N2 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H28 1 C28 CONECT 2H28 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 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 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 C3 C4 C2 CONECT C2 4 N1 C5 1H2 2H2 CONECT C3 4 N1 C7 1H3 2H3 CONECT C4 4 N1 1H4 2H4 C8 CONECT C5 4 C2 N9 1H5 2H5 CONECT C7 3 C3 C12 N11 CONECT C8 3 C4 O13 N9 CONECT N9 3 C5 C8 C14 CONECT N11 3 C7 C17 C16 CONECT C12 3 C7 N18 H12 CONECT O13 1 C8 CONECT C14 3 N9 C21 C20 CONECT C16 4 N11 1H16 2H16 C25 CONECT C17 3 N11 H17 N18 CONECT N18 2 C12 C17 CONECT C20 3 C14 C26 H20 CONECT C21 3 C14 H21 C27 CONECT C25 3 C16 C29 C28 CONECT C26 3 C20 C30 CL31 CONECT C27 3 C21 H27 C30 CONECT C28 3 C25 C32 H28 CONECT C29 3 C25 H29 C33 CONECT C30 3 C26 C27 H30 CONECT CL31 1 C26 CONECT C32 3 C28 C34 H32 CONECT C33 3 C29 H33 C34 CONECT C34 3 C32 C33 C35 CONECT C35 2 C34 N36 CONECT N36 1 C35 CONECT H17 1 C17 CONECT H12 1 C12 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H29 1 C29 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H28 1 C28 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H21 1 C21 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H20 1 C20 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H2 1 C2 CONECT 2H2 1 C2 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 N5 O1 CL1 RESIDUE 77B 73 CONECT C14 3 C15 H14 C13 CONECT C13 3 C14 H13 C12 CONECT C12 3 C13 H12 C11 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 C15 CONECT C15 3 C14 C10 H15 CONECT C20 3 C21 H20 C19 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 C23 CONECT C17 4 C18 N3 1H17 2H17 CONECT N3 3 C17 HN3 C16 CONECT C16 3 N3 O2 C2 CONECT C2 4 C16 H2 O1 C3 CONECT O1 2 C2 C3 CONECT C3 4 C2 O1 H3 C4 CONECT C4 3 C3 O4 N1 CONECT O4 1 C4 CONECT O2 1 C16 CONECT C23 3 C18 H23 C22 CONECT C22 3 C23 H22 C21 CONECT C21 3 C20 C22 H21 CONECT N1 3 C4 HN1 C5 CONECT C5 4 N1 H5 C6 C24 CONECT C6 3 C5 O5 N2 CONECT O5 1 C6 CONECT C24 4 C5 H24 C25 C26 CONECT C26 4 C24 1H26 2H26 C27 CONECT C25 4 C24 1H25 2H25 3H25 CONECT C27 4 C26 1H27 2H27 3H27 CONECT N2 3 C6 C28 C7 CONECT C7 4 N2 C30 H7 C8 CONECT C8 3 C7 O6 O7 CONECT O7 2 C8 C9 CONECT C9 4 C10 O7 1H9 2H9 CONECT O6 1 C8 CONECT C30 4 C7 C29 1H30 2H30 CONECT C29 4 C30 C28 1H29 2H29 CONECT C28 4 N2 C29 1H28 2H28 CONECT HN3 1 N3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 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- HETNAM 2 77B YL}CARBONYL)-L-ISOLEUCYL-L-PROLINATE FORMUL 77B C29 H35 N3 O6 RESIDUE 780 41 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 HC2 C3 CONECT C3 3 C2 HC3 C4 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 HN3 C8 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' HC2' C3' CONECT C3' 3 C2' HC3' C4' CONECT C4' 3 C3' HC4' C5' CONECT C5' 3 C4' C6' C1'' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT C1'' 3 C5' C2'' C6'' CONECT C2'' 3C1'' C3'' H2'' CONECT C3'' 3C2'' C4'' H3'' CONECT C4'' 3C3'' C5'' H4'' CONECT C5'' 3C4'' C6'' H5'' CONECT C6'' 3C1'' C5'' 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 HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT H2'' 1C2'' CONECT H3'' 1C3'' CONECT H4'' 1C4'' CONECT H5'' 1C5'' CONECT H6'' 1C6'' END HET 780 41 HETSYN 780 CRA_7806 HETNAM 780 3-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-1,1'- HETNAM 2 780 BIPHENYL-2-OLATE FORMUL 780 C20 H16 N4 O1 RESIDUE 783 46 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 HC2 C3 CONECT C3 3 C2 HC3 C4 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 HN3 C8 CONECT CN4 3 C5 HCN4 C8 CONECT C8 3 N3 CN4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' HC2' C3' CONECT C3' 3 C2' O3' C4' CONECT O3' 2 C3' CM3' CONECT CM3' 4 O3' H31' H32' H33' CONECT C4' 3 C3' HC4' C5' CONECT C5' 3 C4' C6' C1'' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT C1'' 3 C5' C2'' C6'' CONECT C2'' 3C1'' C3'' H2'' CONECT C3'' 3C2'' C4'' H3'' CONECT C4'' 3C3'' C5'' H4'' CONECT C5'' 3C4'' C6'' H5'' CONECT C6'' 3C1'' C5'' 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 HH22 1 N2 CONECT HN3 1 N3 CONECT HCN4 1 CN4 CONECT HC2' 1 C2' CONECT H31' 1CM3' CONECT H32' 1CM3' CONECT H33' 1CM3' CONECT HC4' 1 C4' CONECT H2'' 1C2'' CONECT H3'' 1C3'' CONECT H4'' 1C4'' CONECT H5'' 1C5'' CONECT H6'' 1C6'' END HET 783 46 HETSYN 783 CRA_14783 HETNAM 783 3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-METHOXY-1, HETNAM 2 783 1'-BIPHENYL-2-OLATE FORMUL 783 C22 H19 N3 O2 RESIDUE 784 60 CONECT O18 1 C11 CONECT C11 3 O18 N12 C5 CONECT N12 3 C11 C19 C6 CONECT C19 4 N12 C21 1H19 2H19 CONECT C21 4 C19 C23 1H21 2H21 CONECT C23 4 C21 N29 1H23 2H23 CONECT N29 4 C23 C32 C31 C30 CONECT C32 4 N29 1H32 2H32 3H32 CONECT C31 4 N29 1H31 2H31 3H31 CONECT C30 4 N29 1H30 2H30 3H30 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 1H14 2H14 CONECT C15 4 C14 C8 1H15 2H15 CONECT C8 4 C15 N3 1H8C 2H8C 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 1 C22 CONECT N24 3 C22 1H24 2H24 CONECT C16 3 C20 C9 H16 CONECT C9 3 C4 C16 H9 CONECT H5 1 C5 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H1 1 C1 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H17 1 C17 CONECT H16 1 C16 CONECT 1H24 1 N24 CONECT 2H24 1 N24 END HET 784 60 HETNAM 784 [AMINO (4-{(3AS,4R,8AS,8BR)-1,3-DIOXO-2- [3- HETNAM 2 784 (TRIMETHYLAMMONIO) PROPYL]DECAHYDROPYRROLO[3,4-A] HETNAM 3 784 PYRROLIZIN-4-YL}PHENYL) METHYLENE]AMMONIUM FORMUL 784 C22 H31 N5 O2 RESIDUE 785 35 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 HC2 C3 CONECT C3 3 C2 HC3 C4 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 HN3 C8 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' HC2' C3' CONECT C3' 3 C2' O3' C4' CONECT O3' 2 C3' CF3' CONECT CF3' 4 O3' F31' F32' F33' CONECT F31' 1CF3' CONECT F32' 1CF3' CONECT F33' 1CF3' CONECT C4' 3 C3' HC4' C5' 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- HETNAM 2 785 (TRIFLUOROMETHOXY)BENZENOLATE FORMUL 785 C15 H11 N4 O2 F3 RESIDUE 787 24 CONECT C1 3 C2 H1 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C7 C5 CONECT C5 3 C4 H5 C6 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 P8 P9 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 H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H11 1 O11 CONECT H12 1 O12 CONECT H14 1 O14 CONECT H16 1 O16 END HET 787 24 HETSYN 787 RU78783 HETNAM 787 (PHENYL-PHOSPHONO-METHYL)-PHOSPHONIC ACID FORMUL 787 C7 H9 O6 P2 RESIDUE 789 28 CONECT C1 3 C2 O26 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C12 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C3 C11 O25 CONECT C11 3 C10 C13 C12 CONECT C12 3 C4 C11 BR29 CONECT C13 3 C11 C19 C15 CONECT C15 3 C13 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 O24 C18 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 H24 1 O24 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H2 1 C2 CONECT H26 1 O26 CONECT H6 1 C6 CONECT H5 1 C5 END HET 789 28 HETNAM 789 3-BROMO-6-HYDROXY-2-(4-HYDROXYPHENYL)-1H-INDEN-1-ONE FORMUL 789 C15 H9 O3 BR1 RESIDUE 78A 60 CONECT N3 3 C9 HN3 C10 CONECT C10 4 N3 1H10 2H10 C11 CONECT C11 3 C10 C12 C16 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 H2 C9 CONECT O1 2 C2 C3 CONECT C3 4 C2 O1 C4 H3 CONECT C4 3 C3 N1 O4 CONECT O4 1 C4 CONECT N1 3 C4 C5 HN1 CONECT C5 4 N1 C6 H5 C17 CONECT C6 3 C5 N2 O5 CONECT O5 1 C6 CONECT C17 4 C5 H17 C18 C19 CONECT C19 4 C17 1H19 2H19 C20 CONECT C18 4 C17 1H18 2H18 3H18 CONECT C20 4 C19 1H20 2H20 3H20 CONECT N2 3 C6 C7 C21 CONECT C7 4 N2 C8 H7 C23 CONECT C8 3 C7 O6 O7 CONECT O6 2 C8 HO6 CONECT C23 4 C7 C22 1H23 2H23 CONECT C22 4 C23 C21 1H22 2H22 CONECT C21 4 N2 C22 1H21 2H21 CONECT O7 1 C8 CONECT C9 3 N3 C2 O2 CONECT O2 1 C9 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HN3 1 N3 CONECT 1H10 1 C10 CONECT 2H10 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 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 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} HETNAM 2 78A CARBONYL)-L-ISOLEUCYL-L-PROLINE FORMUL 78A C22 H29 N3 O6 RESIDUE 790 27 CONECT C1 4 C6 C2 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 3 C2 C13 C4 CONECT C4 3 C3 C16 N5 CONECT N5 3 C4 C6 HN5 CONECT C6 4 C1 N5 1H6 2H6 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 O21 O20 CONECT O19 2 P18 H19 CONECT O20 1 P18 CONECT O21 2 P18 H21 CONECT 1H6 1 C6 CONECT 1H1 1 C1 CONECT 1H2 1 C2 CONECT H13 1 C13 CONECT 2H2 1 C2 CONECT 2H1 1 C1 CONECT 2H6 1 C6 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN5 1 N5 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 20 CONECT C1 3 H1 C6 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C12 C5 CONECT C5 3 C4 H5 C6 CONECT C6 3 C1 C5 H6 CONECT C12 3 C4 C14 C13 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 H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H16 1 O16 CONECT H18 1 O18 END HET 791 20 HETSYN 791 RU78191 HETNAM 791 2-PHENYLMALONIC ACID FORMUL 791 C9 H7 O4 RESIDUE 794 38 CONECT O35 2 H35 C30 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 H21 C22 CONECT C22 3 C21 H22 C23 CONECT C23 3 C22 H23 C24 CONECT C24 3 C23 H24 C25 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 H12 C13 CONECT C13 3 C12 H13 C14 CONECT C14 3 C13 H14 C2 CONECT C2 3 C14 C1 C3 CONECT C1 3 C11 C2 C6 CONECT C6 3 C1 H6 C5 CONECT C5 3 C6 H5 C4 CONECT C4 3 C5 H4 C3 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 HETSYN 2 794 ACID HETNAM 794 2-[(CARBOXYCARBONYL)(1-NAPHTHYL)AMINO]BENZOIC ACID FORMUL 794 C19 H13 N1 O5 RESIDUE 797 32 CONECT C1 3 C18 C6 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C10 C4 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 N22 C19 CONECT C19 3 C18 C23 C20 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 O30 C26 CONECT C26 3 C20 C25 H26 CONECT O30 2 C25 H30 CONECT H30 1 O30 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H17 1 O17 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H2 1 C2 CONECT H26 1 C26 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 1H5 2H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C13 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C5 C9 N12 H10 CONECT N12 3 C10 C14 C15 CONECT C13 4 C7 1H13 2H13 3H13 CONECT C14 4 N12 1H14 2H14 3H14 CONECT C15 4 N12 1H15 2H15 3H15 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H10 1 C10 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 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 H1 C11 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C10 C12 CONECT C5 3 C6 H5 C14 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C13 H8 CONECT C9 3 N1 C13 C11 CONECT N10 2 C14 C12 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 1HN1 2HN1 CONECT C10 3 C4 O1 N2 CONECT O1 1 C10 CONECT N2 3 C10 HN2 C15 CONECT C15 4 N2 1H15 2H15 C16 CONECT C16 4 C15 1H16 2H16 C17 CONECT C17 4 C16 1H17 2H17 N3 CONECT N3 3 C17 C18 C19 CONECT C18 4 N3 1H18 2H18 3H18 CONECT C19 4 N3 1H19 2H19 3H19 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 END HET 7AD 46 HETNAM 7AD 9-AMINO-N-[3-(DIMETHYLAMINO)PROPYL]ACRIDINE-4- HETNAM 2 7AD CARBOXAMIDE FORMUL 7AD C19 H22 N4 O1 RESIDUE 7AP 17 CONECT N1 2 C8A C2 CONECT C2 3 N1 N2 N3 CONECT N2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C4A CONECT N4 1 C4 CONECT C4A 3 C4 C8A N5 CONECT C8A 3 N1 C4A N8 CONECT N5 2 C4A C6 CONECT C6 3 N5 C1' C7 CONECT C7 2 C6 N8 CONECT N8 2 C8A C7 CONECT C1' 3 C6 C2' O1' CONECT O1' 1 C1' CONECT C2' 3 C1' C3' O2' CONECT O2' 1 C2' CONECT C3' 1 C2' END HET 7AP 17 HETSYN 7AP 4-AMINOBIOPTERIN HETNAM 7AP (1S,2S)-1-(2,4-DIAMINOPTERIDIN-6-YL)PROPANE-1,2-DIOL FORMUL 7AP C9 N6 O2 RESIDUE 7CA 69 CONECT C1 4 O1 1H1 2H1 3H1 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 H5 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C4 C6 C8 CONECT C8 3 C7 C9 O2 CONECT O2 2 C8 C12 CONECT C9 3 C8 C10 O5 CONECT C10 3 C9 C11 O3 CONECT C11 3 C10 C13 C12 CONECT C12 3 O2 C11 C16 CONECT O3 1 C10 CONECT C13 3 C11 O4 C14 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 1H17 2H17 C18 CONECT C18 4 C17 1H18 2H18 C19 CONECT C19 4 C18 H19 C21 C20 CONECT C20 4 C19 1H20 2H20 3H20 CONECT C21 4 C19 1H21 2H21 3H21 CONECT O5 2 C9 C22 CONECT C22 4 O5 H22 O6 C23 CONECT O6 2 C22 C26 CONECT C23 4 C22 C24 H23 O7 CONECT O7 2 C23 HO7 CONECT C24 4 C23 C25 H24 O8 CONECT O8 2 C24 HO8 CONECT C25 4 C24 C26 H25 O9 CONECT O9 2 C25 HO9 CONECT C26 4 O6 C25 H26 C27 CONECT C27 4 C26 1H27 2H27 3H27 CONECT HO4 1 O4 CONECT H22 1 C22 CONECT H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT H25 1 C25 CONECT HO9 1 O9 CONECT H24 1 C24 CONECT HO8 1 O8 CONECT H23 1 C23 CONECT HO7 1 O7 CONECT HO10 1 O10 CONECT H14 1 C14 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H19 1 C19 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT H4 1 C4 CONECT H3 1 C3 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 END HET 7CA 69 HETSYN 7CA ICARISID II HETNAM 7CA 5,7-DIHYDROXY-2-(4-METHOXYPHENYL)-8-(3-METHYLBUTYL)-4- HETNAM 2 7CA OXO-4H-CHROMEN-3-YL 6-DEOXY-ALPHA-L-MANNOPYRANOSIDE FORMUL 7CA C27 H32 O10 RESIDUE 7DA 37 CONECT P 4 O5* O1P O3P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT N9 3 C1* C8 C4 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 H2 N1 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 1HN6 2HN6 CONECT C5 3 C4 C6 C7 CONECT C7 3 C5 C8 H7 CONECT C8 3 N9 C7 H8 CONECT C2* 4 C3* 1H2* 2H2* C1* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* H3T CONECT O3P 2 P 3HOP CONECT H3T 1 O3* CONECT H1 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT H8 1 C8 CONECT H7 1 C7 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 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 C12 O20 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 N4 C2 CONECT C2 3 C3 C1 H2 CONECT C1 3 C13 C2 H1 CONECT N4 3 C3 C5 N10 CONECT C5 3 N4 C7 C6 CONECT C6 4 C5 1H6 2H6 3H6 CONECT C7 3 C5 C14 C8 CONECT C8 3 C7 N10 C9 CONECT N10 2 N4 C8 CONECT C9 4 C8 1H9 2H9 3H9 CONECT C14 3 C7 O15 O18 CONECT O18 1 C14 CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 1H16 2H16 CONECT C17 4 C16 1H17 2H17 3H17 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H13 1 C13 CONECT H11 1 C11 END HET 7DE 36 HETNAM 7DE 3,5-DIMETHYL-1-(3-NITROPHENYL)-1H-PYRAZOLE-4- HETNAM 2 7DE CARBOXYLIC 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 1H7 2H7 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 END HET 7DG 17 HETNAM 7DG 7-DEAZAGUANINE FORMUL 7DG C6 H6 N4 O1 RESIDUE 7GP 36 CONECT C1 4 N1 O5 C2 H1 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 1H6 2H6 CONECT O6 2 C6 HO6 CONECT N1 3 C1 C7 HN1 CONECT C7 3 N1 C8 O7 CONECT O7 1 C7 CONECT C8 3 C7 O9 O8 CONECT O8 1 C8 CONECT C9 4 C10 O9 1H9 2H9 CONECT O9 2 C8 C9 CONECT C10 4 C9 1H10 2H10 3H10 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 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 7GP 36 HETNAM 7GP ETHYL-N-(BETA-D-GLUCOPYRANOSYL)OXAMATE FORMUL 7GP C10 H17 N1 O8 RESIDUE 7GU 38 CONECT P 4 O5* O1P O3P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT N9 3 C1* C8 C4 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 1HN2 2HN2 CONECT N1 3 C2 HN1 C6 CONECT C6 3 N1 C5 O6 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 C3* 1H2* 2H2* C1* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* H3T CONECT O3P 2 P 3HOP CONECT H3T 1 O3* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT H8 1 C8 CONECT H7 1 C7 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN1 1 N1 END HET 7GU 38 HETNAM 7GU 7-DEAZA-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE FORMUL 7GU C11 H15 N4 O7 P1 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 HN7 1 N7 CONECT HO6 1 O6 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 1H3 CONECT C4 3 C5 C9 1H4 CONECT C5 3 C4 C6 1H5 CONECT C6 3 C5 C7 1H6 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 1H15 2H15 CONECT 1H3 1 C3 CONECT 1H4 1 C4 CONECT 1H5 1 C5 CONECT 1H6 1 C6 CONECT H14 1 N14 CONECT 1H15 1 N15 CONECT 2H15 1 N15 END HET 7I2 22 HETNAM 7I2 7-NITROINDAZOLE-2-CARBOXAMIDINE FORMUL 7I2 C8 H7 N5 O2 RESIDUE 7IG 45 CONECT C1 3 C4 N1 N3 CONECT N1 2 C1 C2 CONECT C2 3 N1 N4 N2 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 C5 CONECT C4 3 C1 C3 C9 CONECT N3 3 C1 1HN3 2HN3 CONECT N4 3 C2 1HN4 2HN4 CONECT C5 4 C3 1H5 2H5 C6 CONECT C6 4 C5 1H6 2H6 3H6 CONECT C7 3 C8 H7 C12 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 HN5 C19 CONECT C13 3 C14 F1 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C19 C16 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 1H19 2H19 CONECT F2 1 C17 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT H8 1 C8 CONECT H7 1 C7 CONECT HN5 1 N5 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H11 1 C11 CONECT H10 1 C10 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 END HET 7IG 45 HETNAM 7IG 5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6- HETNAM 2 7IG ETHYLPYRIMIDINE-2,4-DIAMINE FORMUL 7IG C19 H19 N5 F2 RESIDUE 7IN 60 CONECT O2 2 HO2 C3 CONECT C3 4 O2 1H3 2H3 C4 CONECT C4 4 C3 H4 N5 C22 CONECT N5 3 C4 HN5 C6 CONECT C6 3 N5 O21 C7 CONECT C7 4 C6 H7 N8 C19 CONECT N8 3 C7 HN8 S9 CONECT S9 4 N8 O17 O18 C10 CONECT C10 4 S9 1H10 2H10 C11 CONECT C11 3 C10 C16 C12 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 1H19 2H19 O20 CONECT O20 2 C19 H20 CONECT O21 1 C6 CONECT C22 3 C4 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 H24 C25 CONECT C25 4 N24 1H25 2H25 C26 CONECT C26 3 C25 C31 C27 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 1H34 2H34 CONECT HO2 1 O2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H20 1 O20 CONECT H24 1 N24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H33 1 N33 CONECT 1H34 1 N34 CONECT 2H34 1 N34 END HET 7IN 60 HETNAM 7IN N-(BENZYLSULFONYL)SERYL-N~1~-{4-[(Z)-AMINO(IMINO) HETNAM 2 7IN METHYL]BENZYL}SERINAMIDE FORMUL 7IN C21 H27 N5 O6 S1 RESIDUE 7MG 43 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1H8 2H8 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CM7 4 N7 1HM7 2HM7 3HM7 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 1HM7 1 CM7 CONECT 2HM7 1 CM7 CONECT 3HM7 1 CM7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 END HET 7MG 43 HETNAM 7MG 7N-METHYL-8-HYDROGUANOSINE-5'-MONOPHOSPHATE FORMUL 7MG C11 H18 N5 O8 P1 RESIDUE 7MP 52 CONECT OAK 1 CAH CONECT CAH 3 OAK NAG NAI CONECT NAG 3 CAH CAT C4 CONECT CAT 4 NAG 1HAT 2HAT 3HAT CONECT C4 3 NAG N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 NAS CONECT NAS 3 C2 1HAS 2HAS CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 3 C4 C6 CAJ CONECT CAJ 4 C5 NAI HAJ HAK CONECT NAI 3 CAH CAJ CAL CONECT CAL 3 NAI CAM CAQ CONECT CAQ 3 CAL CAP CAR CONECT CAR 4 CAQ 1HAR 2HAR 3HAR 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 CAY CBC 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 FBG FBF CONECT FBE 1 CBD CONECT FBF 1 CBD CONECT FBG 1 CBD CONECT 1HAT 1 CAT CONECT 2HAT 1 CAT CONECT 3HAT 1 CAT CONECT HAJ 1 CAJ CONECT HAK 1 CAJ CONECT H6 1 C6 CONECT 1HAS 1 NAS CONECT 2HAS 1 NAS CONECT HAM 1 CAM CONECT HNAU 1 NAU CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HBC 1 CBC CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT 1HAR 1 CAR CONECT 2HAR 1 CAR CONECT 3HAR 1 CAR END HET 7MP 52 HETNAM 7MP N-[3-(7-AMINO-1-METHYL-2-OXO-1,4-DIHYDRO-2H- HETNAM 2 7MP PYRIMIDO[4,5-D]PYRIMIDIN-3-YL)-4-METHYL-PHENYL]-3- HETNAM 3 7MP TRIFLUOROMETHYL-BENZAMIDE FORMUL 7MP C22 H19 N6 O2 F3 RESIDUE 7MQ 112 CONECT C1 3 O1 C2 C10 CONECT O1 1 C1 CONECT C2 3 C1 C11 C3 CONECT C3M 4 C3 1H3M 2H3M 3H3M 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 1H11 2H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C13 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C19 4 C18 1H19 2H19 3H19 CONECT C20 4 C18 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 4 C23 1H24 2H24 3H24 CONECT C25 4 C23 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C30 CONECT C29 4 C28 1H29 2H29 3H29 CONECT C30 4 C28 C31 1H30 2H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 C35 CONECT C34 4 C33 1H34 2H34 3H34 CONECT C35 4 C33 C36 1H35 2H35 CONECT C36 4 C35 C37 1H36 2H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 C40 CONECT C39 4 C38 1H39 2H39 3H39 CONECT C40 4 C38 C41 1H40 2H40 CONECT C41 4 C40 C42 1H41 2H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 C45 CONECT C44 4 C43 1H44 2H44 3H44 CONECT C45 4 C43 1H45 2H45 3H45 CONECT 1H3M 1 C3M CONECT 2H3M 1 C3M CONECT 3H3M 1 C3M CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H22 1 C22 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H27 1 C27 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT H32 1 C32 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT H37 1 C37 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT H42 1 C42 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 1 C45 END HET 7MQ 112 HETNAM 7MQ MENAQUINONE-7 (ALTERED) FORMUL 7MQ C46 H64 O2 RESIDUE 7NI 17 CONECT N1 3 N2 C8 1H1 CONECT N2 2 N1 C3 CONECT C3 3 N2 C9 1H3 CONECT C4 3 C5 C9 1H4 CONECT C5 3 C4 C6 1H5 CONECT C6 3 C5 C7 1H6 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 1H3 1 C3 CONECT 1H1 1 N1 CONECT 1H4 1 C4 CONECT 1H5 1 C5 CONECT 1H6 1 C6 END HET 7NI 17 HETNAM 7NI 7-NITROINDAZOLE FORMUL 7NI C7 H5 N3 O2 RESIDUE 7PE 51 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C20 4 C21 O19 1H20 2H20 CONECT O19 2 C20 C18 CONECT C18 4 O19 C17 1H18 2H18 CONECT C17 4 C18 O16 1H17 2H17 CONECT O16 2 C17 C15 CONECT C15 4 O16 C14 1H15 2H15 CONECT C14 4 C15 O13 1H14 2H14 CONECT O13 2 C14 C12 CONECT C12 4 O13 C11 1H12 2H12 CONECT C11 4 C12 O10 1H11 2H11 CONECT O10 2 C11 C9 CONECT C9 4 O10 C8 1H9 2H9 CONECT C8 4 C9 O7 1H8 2H8 CONECT O7 2 C8 C6 CONECT C6 4 O7 C5 1H6 2H6 CONECT C5 4 C6 O4 1H5 2H5 CONECT O4 2 C5 C3 CONECT C3 4 O4 C2 1H3 2H3 CONECT C2 4 C3 O1 1H2 2H2 CONECT O1 2 C2 HO1 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 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) HETNAM 2 7PE ETHOXY)ETHANOL FORMUL 7PE C14 H30 O7 RESIDUE 7PY 47 CONECT CAX 4 OAW 1HAX 2HAX 3HAX CONECT OAW 2 CAX CAS CONECT CAS 3 OAW CAT CAR CONECT CAR 3 CAS CAF HAR CONECT CAT 3 CAS CAU OAY CONECT OAY 2 CAT CAZ CONECT CAZ 4 OAY 1HAZ 2HAZ 3HAZ CONECT CAU 3 CAT CAV OBA CONECT OBA 2 CAU CBB CONECT CBB 4 OBA 1HBB 2HBB 3HBB CONECT CAV 3 CAU CAF HAV CONECT CAF 3 CAR CAV NAE CONECT NAE 3 CAF HAE CAD CONECT CAD 3 NAE NAC NAG CONECT NAG 2 CAD CAH CONECT CAH 3 NAG NAI CAA CONECT NAC 2 CAD CAB CONECT CAB 3 NAC HAB CAA CONECT CAA 3 CAH CAB CAL CONECT CAL 3 CAA HAL CAK CONECT CAK 3 CAL HAK NAI CONECT NAI 3 CAH CAK CAJ CONECT CAJ 3 NAI CAM NAQ CONECT CAM 3 CAJ HAM CAN CONECT CAN 3 CAM HAN CAO CONECT CAO 3 CAN HAO CAP CONECT CAP 3 CAO HAP NAQ CONECT NAQ 2 CAJ CAP 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 CONECT HAV 1 CAV CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 3HBB 1 CBB CONECT 1HAZ 1 CAZ CONECT 2HAZ 1 CAZ CONECT 3HAZ 1 CAZ CONECT 1HAX 1 CAX CONECT 2HAX 1 CAX CONECT 3HAX 1 CAX CONECT HAR 1 CAR END HET 7PY 47 HETNAM 7PY 7-PYRIDIN-2-YL-N-(3,4,5-TRIMETHOXYPHENYL)-7H- HETNAM 2 7PY PYRROLO[2,3-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 1H10 2H10 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* O3* C2* H3* CONECT O3* 2 C3* 3HO* CONECT C2* 4 C3* O2* C1* H2* CONECT O2* 2 C2* 2HO* CONECT C1* 4 N7 O4* C2* H1* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H2* 1 C2* CONECT H1* 1 C1* CONECT 2HO* 1 O2* CONECT 3HO* 1 O3* CONECT H8 1 C8 CONECT H6 1 C6 CONECT 1H10 1 N10 CONECT 2H10 1 N10 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 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* O3* C2* H3* CONECT O3* 2 C3* 3HO* CONECT C2* 4 C3* O2* C1* H2* CONECT O2* 2 C2* 2HO* CONECT C1* 4 N7 O4* C2* H1* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H2* 1 C2* CONECT H1* 1 C1* CONECT 2HO* 1 O2* CONECT 3HO* 1 O3* CONECT H8 1 C8 CONECT H2 1 C2 CONECT H6 1 C6 END HET 7RP 35 HETNAM 7RP 7-ALPHA-D-RIBOFURANOSYL-PURINE-5'-PHOSPHATE FORMUL 7RP C10 H13 N4 O7 P1 RESIDUE 801 30 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 HC2 C3 CONECT C3 3 C2 HC3 C4 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 HN3 C8 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' HC3' C4' CONECT C4' 3 C3' HC4' C5' 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} HETNAM 2 801 PYRIDIN-3-OLATE FORMUL 801 C13 H11 N5 O1 RESIDUE 802 31 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 HC2 C3 CONECT C3 3 C2 HC3 C4 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 HN3 C8 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' HC2' C3' CONECT C3' 3 C2' F3' C4' CONECT F3' 1 C3' CONECT C4' 3 C3' HC4' C5' 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- HETNAM 2 802 FLUOROBENZENOLATE FORMUL 802 C14 H11 N4 O1 F1 RESIDUE 803 65 CONECT C1 4 C2 C9 O4 H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C21 C4 H3 CONECT C21 4 C3 1H21 2H21 3H21 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 1H20 2H20 3H20 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C1 C24 C8 H9 CONECT C10 4 C8 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 O1 H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 O3 C15 H14 CONECT O3 2 C14 HO3 CONECT C15 4 C14 C22 1H15 2H15 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 1H19 2H19 3H19 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 1H18 2H18 3H18 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 H9 1 C9 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT HO3 1 O3 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 1HN2 2HN2 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 1H12 2H12 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 1H42 2H42 CONECT C43 4 C42 N41 1H43 2H43 CONECT N41 3 C43 C44 C46 CONECT C44 4 N41 C45 1H44 2H44 CONECT C45 4 C41 C44 1H45 2H45 CONECT C46 3 N41 N42 C47 CONECT N42 2 C46 HN42 CONECT C47 4 C46 1H47 2H47 3H47 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 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 1H12 1 C12 CONECT 2H12 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 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT H41 1 C41 CONECT HN42 1 N42 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 3H47 1 C47 END HET 806 68 HETSYN 806 ZK-806450 HETNAM 806 7-[[2-[[1-(1-IMINOETHYL)PIPERIDIN-4-YL]OXY]-9H- HETNAM 2 806 CARBOZOL-9-YL]METHYL]NAPHTHALENE-2-CARBOXIMIDAMID FORMUL 806 C31 H31 N5 O1 RESIDUE 815 50 CONECT C1 3 C2 C6 1H1 CONECT C2 3 C1 C3 1H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 1H5 CONECT C6 3 C1 C5 C43 CONECT C10 3 C3 C11 1H10 CONECT C11 3 C10 N12 1H11 CONECT N12 2 C11 C13 CONECT C13 3 C4 N12 N42 CONECT C16 3 C17 C21 S27 CONECT C17 3 C16 C18 1H17 CONECT C18 3 C17 C19 1H18 CONECT C19 3 C18 N20 1H19 CONECT N20 2 C19 C21 CONECT C21 3 C16 N20 C25 CONECT C25 3 C21 C26 1H25 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 1H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 4 N28 C31 1H32 2H32 CONECT N37 3 C30 S38 1H37 CONECT S38 4 C26 N37 O39 O40 CONECT O39 1 S38 CONECT O40 1 S38 CONECT O41 1 C29 CONECT N42 3 C13 1H42 2H42 CONECT C43 4 C6 N28 1H43 2H43 CONECT 1H19 1 C19 CONECT 1H18 1 C18 CONECT 1H17 1 C17 CONECT 1H25 1 C25 CONECT 1H37 1 N37 CONECT 1H30 1 C30 CONECT 1H31 1 C31 CONECT 1H32 1 C32 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H5 1 C5 CONECT 1H1 1 C1 CONECT 1H2 1 C2 CONECT 1H10 1 C10 CONECT 1H11 1 C11 CONECT 1H42 1 N42 CONECT 2H42 1 N42 CONECT 2H31 1 C31 CONECT 2H32 1 C32 END HET 815 50 HETSYN 815 RPR208815 HETNAM 815 THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [1-(1-AMINO- HETNAM 2 815 ISOQUINOLIN-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 N4 S1 N3 CONECT N2 3 C1 1HN2 2HN2 CONECT N3 3 C2 HN3 C1 CONECT C4 3 C3 C5 C10 CONECT C6 3 C5 H6 C7 CONECT C7 3 C6 H7 C8 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 1H3 2H3 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 HN4 1 N4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT HN3 1 N3 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 END HET 817 29 HETSYN 817 3-(TRIFLUOROMETHYL)BENZYL N-[(E)-AMINO(IMINO)METHYL] HETSYN 2 817 IMIDOTHIOCARBAMATE HETNAM 817 1-{[N-(1-IMINO-GUANIDINO-METHYL)]SULFANYLMETHYL}-3- HETNAM 2 817 TRIFLUOROMETHYL-BENZENE FORMUL 817 C10 H11 N4 F3 S1 RESIDUE 818 126 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 N7 H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 N7 1H6 2H6 CONECT C8 3 N7 C9 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 1H12 2H12 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 1H16 2H16 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 1H23 2H23 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 1H30 2H30 CONECT C31 4 C30 C32 O11 H31 CONECT C32 4 C31 C33 O12 H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C29 C33 1H34 2H34 CONECT C35 4 C11 1H35 2H35 3H35 CONECT C36 4 C17 1H36 2H36 3H36 CONECT C37 4 C19 1H37 2H37 3H37 CONECT C38 4 C21 C39 1H38 2H38 CONECT C39 4 C38 1H39 2H39 3H39 CONECT C41 4 C25 1H41 2H41 3H41 CONECT C42 4 C27 1H42 2H42 3H42 CONECT C43 4 O7 1H43 2H43 3H43 CONECT C44 4 O8 1H44 2H44 3H44 CONECT C45 4 O11 1H45 2H45 3H45 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 0HO1 CONECT O11 2 C31 C45 CONECT O12 2 C32 2HO1 CONECT O13 2 C18 3HO1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 3H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 1 C45 CONECT HO6 1 O6 CONECT 0HO1 1 O10 CONECT 2HO1 1 O12 CONECT 3HO1 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 C27 O4 O5 C16 CONECT O4 1 S CONECT O5 1 S CONECT C16 4 S 1H16 2H16 3H16 CONECT C26 3 S20 C27 C25 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 C1 C3 C2A CONECT C2A 4 C2 1H2A 2H2A 3H2A CONECT C6 3 C5 O8 C1 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 1H10 2H10 CONECT C14 4 C10 C15 C14A C14B CONECT C14A 4 C14 C14B CONECT C14B 4 C14 C14A CONECT C15 4 C14 O16 1H15 2H15 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 HH12 1 N11 CONECT HH21 1 N12 CONECT HH22 1 N12 CONECT HE 1 N10 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H5 1 C5 CONECT H28 1 C28 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT H1 1 C1 CONECT H3 1 C3 CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT 1C14A CONECT 1C14A CONECT 1C14B CONECT 1C14B END HET 81A 57 HETNAM 81A 2-METHANESULFONYL-BENZENESULFONIC ACID 3-METHYL-5-((1- HETNAM 2 81A AMIDINOAMINOOXYMETHYL-CYCLOPROPYL)METHYLOXY)- HETNAM 3 81A PHENYLESTER FORMUL 81A C20 H25 N3 O7 S2 RESIDUE 821 75 CONECT C1 3 H1 C2 C56 CONECT C2 3 C1 C10 N3 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 C5 O9 CONECT C5 4 C4 1H5 2H5 3H5 CONECT O9 1 C4 CONECT C10 3 C2 N12 O11 CONECT O11 1 C10 CONECT N12 3 C10 C14 H12 CONECT C14 4 N12 C25 C15 H14 CONECT C15 4 C14 1H15 2H15 C16 CONECT C16 4 C15 1H16 2H16 C19 CONECT C19 4 C16 1H19 2H19 C22 CONECT C22 4 C19 1H22 2H22 N26 CONECT C25 3 C14 N26 O29 CONECT N26 3 C22 C25 C30 CONECT O29 1 C25 CONECT C30 4 N26 C31 1H30 2H30 CONECT C31 3 C30 C38 C34 CONECT C34 3 C31 H34 C35 CONECT C35 3 C34 H35 C36 CONECT C36 3 C35 C37 C43 CONECT C37 3 C36 C38 H37 CONECT C38 3 C31 C37 H38 CONECT C43 3 C36 C48 C44 CONECT C44 3 C43 H44 C45 CONECT C45 3 C44 H45 C46 CONECT C46 3 C45 H46 C47 CONECT C47 3 C46 H47 C48 CONECT C48 3 C43 C47 H48 CONECT C56 3 C1 C61 C57 CONECT C57 3 C56 H57 C58 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 1H65 2H65 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 H48 1 C48 CONECT H47 1 C47 CONECT H46 1 C46 CONECT H45 1 C45 CONECT H44 1 C44 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H38 1 C38 CONECT H37 1 C37 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H14 1 C14 CONECT H1 1 C1 CONECT H3 1 N3 CONECT H61 1 C61 CONECT 1H65 1 C65 CONECT 2H65 1 C65 CONECT H69 1 O69 CONECT H58 1 C58 CONECT H57 1 C57 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT H12 1 N12 CONECT H71 1 C71 END HET 821 75 HETSYN 821 RU82129 HETNAM 821 [4-((1Z)-2-(ACETYLAMINO)-3-{[1-(1,1'-BIPHENYL-4- HETNAM 2 821 YLMETHYL)-2-OXOAZEPAN-3-YL]AMINO}-3-OXOPROP-1-ENYL)-2- HETNAM 3 821 FORMYLPHENYL]ACETIC ACID FORMUL 821 C33 H33 N3 O6 RESIDUE 822 77 CONECT C1 3 C18 C6 C2 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 P14 F12 F13 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 1H18 2H18 CONECT C19 4 C18 N25 H19 C22 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 C28 O27 CONECT O27 1 C26 CONECT C28 4 C26 1H28 2H28 3H28 CONECT C32 4 N23 C33 C49 H32 CONECT C33 3 C32 N34 O37 CONECT N34 3 C33 C42 C38 CONECT O37 1 C33 CONECT C38 4 N34 1H38 2H38 C39 CONECT C39 4 C38 1H39 2H39 C46 CONECT C42 4 N34 1H42 2H42 C43 CONECT C43 3 C42 C62 C58 CONECT C46 4 C39 1H46 2H46 C49 CONECT C49 4 C32 C46 1H49 2H49 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 C72 C68 CONECT C68 3 C67 H68 C69 CONECT C69 3 C68 H69 C70 CONECT C70 3 C69 H70 C71 CONECT C71 3 C70 H71 C72 CONECT C72 3 C67 C71 H72 CONECT H72 1 C72 CONECT H71 1 C71 CONECT H70 1 C70 CONECT H69 1 C69 CONECT H68 1 C68 CONECT H59 1 C59 CONECT H58 1 C58 CONECT H62 1 C62 CONECT H61 1 C61 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT H32 1 C32 CONECT H19 1 C19 CONECT H23 1 N23 CONECT H25 1 N25 CONECT 1H18 1 C18 CONECT 2H18 1 C18 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 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 END HET 822 77 HETSYN 822 RU82209 HETNAM 822 N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN- HETNAM 2 822 3-YL]-4-[DIFLUORO(PHOSPHONO)METHYL]PHENYLALANINAMIDE FORMUL 822 C31 H34 N3 O6 F2 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 N2 C15 CONECT C15 3 C16 C13 C17 CONECT C17 3 C19 C15 H17 CONECT C13 3 C15 C4 C14 CONECT C14 3 C13 N2 C1 CONECT N2 3 C16 C14 HN2 CONECT C4 3 C13 C5 C3 CONECT C5 3 C4 N1 O1 CONECT O1 1 C5 CONECT C3 3 C4 C2 C6 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 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 HN2 1 N2 CONECT H1 1 C1 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT HN1 1 N1 CONECT H17 1 C17 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)- HETNAM 2 824 DIONE 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 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 N16 CONECT C15 4 N10 C14 1H15 2H15 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 1H23 2H23 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 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 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- HETNAM 2 826 HYDROXYPHENYL)METHYL]-6-METHOXY-2H-PYRIDO[3,4-B]INDOLE FORMUL 826 C25 H22 N2 O3 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 1H11 2H11 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 1H17 2H17 3H17 CONECT O18 1 C16 CONECT O19 1 C13 CONECT C20 4 N14 C26 C21 H20 CONECT C21 4 C20 1H21 2H21 C22 CONECT C22 4 C21 1H22 2H22 C23 CONECT C23 4 C22 1H23 2H23 C24 CONECT C24 4 C23 1H24 2H24 N25 CONECT N25 3 C24 C26 C27 CONECT C26 3 C20 N25 O29 CONECT C27 4 N25 1H27 2H27 C28 CONECT C28 3 C27 C58 C54 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 C68 C64 CONECT C64 3 C63 H64 C65 CONECT C65 3 C64 H65 C66 CONECT C66 3 C65 H66 C67 CONECT C67 3 C66 H67 C68 CONECT C68 3 C63 C67 H68 CONECT H68 1 C68 CONECT H67 1 C67 CONECT H66 1 C66 CONECT H65 1 C65 CONECT H64 1 C64 CONECT H55 1 C55 CONECT H54 1 C54 CONECT H58 1 C58 CONECT H57 1 C57 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H20 1 C20 CONECT H12 1 C12 CONECT H8 1 O8 CONECT H10 1 O10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H14 1 N14 CONECT H15 1 N15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 END HET 843 75 HETSYN 843 RU81843 HETNAM 843 N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN- HETNAM 2 843 3-YL]-O-PHOSPHONOTYROSINAMIDE FORMUL 843 C30 H34 N3 O7 P1 RESIDUE 846 79 CONECT C1 3 N2 N7 O1 CONECT C2 4 N2 C20 1H2 2H2 CONECT C3 4 N2 C4 C31 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 N7 C61 H6 CONECT C7 4 N7 C70 1H7 2H7 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 N27 C29 H28 CONECT C29 3 C28 S29 H29 CONECT C31 4 C3 C32 1H31 2H31 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 1H61 2H61 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 1H71 2H71 CONECT C72 4 C70 C71 1H72 2H72 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 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 1H31 1 C31 CONECT 2H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT 1H61 1 C61 CONECT 2H61 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 1H71 1 C71 CONECT 2H71 1 C71 CONECT 1H72 1 C72 CONECT 2H72 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) HETNAM 2 846 HEXAHYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H HETNAM 3 846 -1,3-DIAZEPIN]METHYL-2-THIAZOLYLBENZAMIDE FORMUL 846 C34 H36 N4 O4 S1 RESIDUE 847 41 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 HC2 C3 CONECT C3 3 C2 HC3 C4 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 HN3 C8 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' HC2' C3' CONECT C3' 3 C2' C31' C4' CONECT C31' 4 C3' H31B C32' C42' CONECT C32' 3C31' O33' O34' CONECT O33' 1C32' CONECT O34' 1C32' CONECT C42' 4C31' H42A H42B C43' CONECT C43' 3C42' O44' O45' CONECT O44' 1C43' CONECT O45' 1C43' CONECT C4' 3 C3' HC4' C5' 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 1C31' CONECT H42A 1C42' CONECT H42B 1C42' 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- HETNAM 2 847 BROMO-4-OXIDOPHENYL)SUCCINATE FORMUL 847 C18 H13 N4 O5 BR1 2- RESIDUE 852 81 CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 H2 C3 CONECT C3 3 C2 H3 C4 CONECT C4 3 C3 C40 C5 CONECT C5 3 C4 C37 C6 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 1H7 2H7 C8 CONECT C8 4 C7 N12 H8 C9 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 C15 O14 CONECT O14 1 C13 CONECT C15 4 C13 1H15 2H15 3H15 CONECT C16 4 N10 C17 C25 H16 CONECT C17 3 C16 N18 O19 CONECT N18 3 C17 C22 C20 CONECT O19 1 C17 CONECT C20 4 N18 1H20 2H20 C21 CONECT C21 4 C20 1H21 2H21 C24 CONECT C22 4 N18 1H22 2H22 C23 CONECT C23 3 C22 C30 C26 CONECT C24 4 C21 1H24 2H24 C25 CONECT C25 4 C16 C24 1H25 2H25 CONECT C26 3 C23 H26 C27 CONECT C27 3 C26 H27 C28 CONECT C28 3 C27 C29 C31 CONECT C29 3 C28 C30 H29 CONECT C30 3 C23 C29 H30 CONECT C31 3 C28 C36 C32 CONECT C32 3 C31 H32 C33 CONECT C33 3 C32 H33 C34 CONECT C34 3 C33 H34 C35 CONECT C35 3 C34 H35 C36 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 C76 C41 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 H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H30 1 C30 CONECT H29 1 C29 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H16 1 C16 CONECT H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H10 1 N10 CONECT H12 1 N12 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H2 1 C2 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 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- HETNAM 2 852 AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-CARBOXY-PHENYL}-MALONIC HETNAM 3 852 ACID FORMUL 852 C34 H35 N3 O9 RESIDUE 853 78 CONECT C1 3 C6 C10 C2 CONECT C2 3 C1 H2 C3 CONECT C3 3 C2 H3 C4 CONECT C4 3 C3 C71 C5 CONECT C5 3 C4 C6 C68 CONECT C6 3 C1 C5 H6 CONECT C10 4 C1 1H10 2H10 C11 CONECT C11 4 C10 N17 H11 C14 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 C20 O19 CONECT O19 1 C18 CONECT C20 4 C18 1H20 2H20 3H20 CONECT C24 4 N15 C25 C39 H24 CONECT C25 3 C24 N26 O27 CONECT N26 3 C25 C32 C28 CONECT O27 1 C25 CONECT C28 4 N26 1H28 2H28 C29 CONECT C29 4 C28 1H29 2H29 C36 CONECT C32 4 N26 1H32 2H32 C33 CONECT C33 3 C32 C50 C46 CONECT C36 4 C29 1H36 2H36 C39 CONECT C39 4 C24 C36 1H39 2H39 CONECT C46 3 C33 H46 C47 CONECT C47 3 C46 H47 C48 CONECT C48 3 C47 C49 C55 CONECT C49 3 C48 C50 H49 CONECT C50 3 C33 C49 H50 CONECT C55 3 C48 C60 C56 CONECT C56 3 C55 H56 C57 CONECT C57 3 C56 H57 C58 CONECT C58 3 C57 H58 C59 CONECT C59 3 C58 H59 C60 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 1H71 2H71 CONECT C72 3 C71 O75 O76 CONECT O75 2 C72 H75 CONECT O76 1 C72 CONECT H60 1 C60 CONECT H59 1 C59 CONECT H58 1 C58 CONECT H57 1 C57 CONECT H56 1 C56 CONECT H47 1 C47 CONECT H46 1 C46 CONECT H50 1 C50 CONECT H49 1 C49 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H24 1 C24 CONECT H11 1 C11 CONECT H15 1 N15 CONECT H17 1 N17 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H2 1 C2 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT H69 1 O69 CONECT 1H71 1 C71 CONECT 2H71 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 858 145 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 N7 H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 N7 1H6 2H6 CONECT C8 3 N7 C9 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 1H12 2H12 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 1H16 2H16 CONECT C17 4 C16 C18 C36 H17 CONECT C18 4 C17 C19 H18 2H18 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 1H23 2H23 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 1H30 2H30 CONECT C31 4 C30 C32 O11 H31 CONECT C32 4 C31 C33 O12 H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C29 C33 1H34 2H34 CONECT C35 4 C11 1H35 2H35 3H35 CONECT C36 4 C17 1H36 2H36 3H36 CONECT C37 4 C19 1H37 2H37 3H37 CONECT C38 4 C21 C39 1H38 2H38 CONECT C39 4 C38 1H39 2H39 3H39 CONECT C41 4 C25 1H41 2H41 3H41 CONECT C42 4 C27 1H42 2H42 3H42 CONECT C43 4 O7 1H43 2H43 3H43 CONECT C44 4 O8 1H44 2H44 3H44 CONECT C45 4 O11 1H45 2H45 3H45 CONECT C58 3 O12 C59 C60 CONECT C59 3 C58 H59 C62 CONECT C60 3 C58 H60 C61 CONECT C61 3 C60 C63 C64 CONECT C62 3 C59 H62 C63 CONECT C63 3 C61 C62 N65 CONECT C64 3 C61 H64 C66 CONECT N65 3 C63 C66 C67 CONECT C66 3 C64 N65 H66 CONECT C67 4 N65 1H67 2H67 C68 CONECT C68 4 C67 1H68 2H68 3H68 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 0HO1 CONECT O11 2 C31 C45 CONECT O12 2 C32 C58 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 3H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 1 C45 CONECT HO6 1 O6 CONECT 0HO1 1 O10 CONECT 2H18 1 C18 CONECT H60 1 C60 CONECT H64 1 C64 CONECT H66 1 C66 CONECT 1H67 1 C67 CONECT 2H67 1 C67 CONECT 1H68 1 C68 CONECT 2H68 1 C68 CONECT 3H68 1 C68 CONECT H62 1 C62 CONECT H59 1 C59 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 869 59 CONECT O30 2 C29 C31 CONECT C31 4 O30 1H31 2H31 3H31 CONECT C24 3 C29 H24 C25 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C6 C27 CONECT C27 3 C26 H27 C28 CONECT C28 3 C27 H28 C29 CONECT C29 3 O30 C24 C28 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C8 C3 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 1H7 2H7 3H7 CONECT C9 3 C15 C18 C8 CONECT C15 3 C9 O19 N16 CONECT C18 3 C9 H18 N17 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 2 S11 H13 CONECT O12 2 S11 H12 CONECT C14 4 S11 1H14 2H14 3H14 CONECT C20 4 N16 C21 C22 C23 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C22 4 C20 1H22 2H22 3H22 CONECT C23 4 C20 1H23 2H23 3H23 CONECT H19 1 O19 CONECT H18 1 C18 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT H27 1 C27 CONECT H28 1 C28 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H13 1 O13 CONECT H12 1 O12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 END HET 869 59 HETSYN 869 (1-TERT-BUTYL-5-HYDROXY-1H-PYRAZOL-4-YL)-(6- HETSYN 2 869 METHANESULFONYL-4'-METHOXY-2-METHYL-BIPHENYL-3-YL)- HETSYN 3 869 METHANONE HETNAM 869 (1-TERT-BUTYL-5-HYDROXY-1H-PYRAZOL-4-YL){6- HETNAM 2 869 [DIHYDROXY(METHYL)-LAMBDA~4~-SULFANYL]-4'-METHOXY-2- HETNAM 3 869 METHYL-1,1'-BIPHENYL-3-YL}METHANONE FORMUL 869 C23 H28 N2 O5 S1 RESIDUE 870 45 CONECT C 3 C5 C1 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 O2 O1 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 C12 C8 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 1H13 2H13 3H13 CONECT C14 3 C18 C15 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 1HN2 2HN2 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 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 END HET 870 45 HETNAM 870 N-[7-(3-AMINOPHENYL)-5-METHOXY-1,3-BENZOXAZOL-2-YL]-2, HETNAM 2 870 5-DICHLOROBENZENESULFONAMIDE FORMUL 870 C20 H15 N3 O4 CL2 S1 RESIDUE 872 47 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 F10 C3 CONECT C3 3 C2 C11 C4 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 1H11 2H11 CONECT C12 4 C11 C15 N20 H12 CONECT C15 4 C12 C16 1H15 2H15 CONECT C16 3 C15 N19 O22 CONECT N19 3 C16 C25 C30 CONECT N20 3 C12 1H20 2H20 CONECT O22 1 C16 CONECT C25 4 N19 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 N28 1H27 2H27 CONECT N28 3 C27 C29 HN28 CONECT C29 3 N28 C30 O39 CONECT C30 4 N19 C29 C37 H30 CONECT C37 4 C30 C42 1H37 2H37 CONECT O39 1 C29 CONECT F41 1 C6 CONECT C42 4 C37 F47 F45 F46 CONECT F45 1 C42 CONECT F46 1 C42 CONECT F47 1 C42 CONECT H1 1 C1 CONECT H4 1 C4 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H12 1 C12 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H20 1 N20 CONECT 2H20 1 N20 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT HN28 1 N28 CONECT H30 1 C30 CONECT 1H37 1 C37 CONECT 2H37 1 C37 END HET 872 47 HETNAM 872 (3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL) HETNAM 2 872 BUTANOYL]-3-(2,2,2-TRIFLUOROETHYL)-1,4-DIAZEPAN-2-ONE FORMUL 872 C17 H19 N3 O2 F6 RESIDUE 876 79 CONECT C1 3 H1 C6 C2 CONECT C2 3 C1 H2 C3 CONECT C3 3 C2 P26 C4 CONECT C4 3 C3 C5 P69 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 1H7 2H7 C8 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 1H13 2H13 3H13 CONECT O14 1 C12 CONECT O15 1 C9 CONECT C16 4 N10 C22 C17 H16 CONECT C17 4 C16 1H17 2H17 C18 CONECT C18 4 C17 1H18 2H18 C19 CONECT C19 4 C18 1H19 2H19 C20 CONECT C20 4 C19 1H20 2H20 N21 CONECT N21 3 C20 C22 C23 CONECT C22 3 C16 N21 O25 CONECT C23 4 N21 1H23 2H23 C24 CONECT C24 3 C23 C31 C27 CONECT O25 1 C22 CONECT P26 4 C3 O73 O74 O75 CONECT C27 3 C24 H27 C28 CONECT C28 3 C27 H28 C29 CONECT C29 3 C28 C30 C32 CONECT C30 3 C29 C31 H30 CONECT C31 3 C24 C30 H31 CONECT C32 3 C29 C63 C59 CONECT C59 3 C32 H59 C60 CONECT C60 3 C59 H60 C61 CONECT C61 3 C60 H61 C62 CONECT C62 3 C61 H62 C63 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 H63 1 C63 CONECT H62 1 C62 CONECT H61 1 C61 CONECT H60 1 C60 CONECT H59 1 C59 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H31 1 C31 CONECT H30 1 C30 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H16 1 C16 CONECT H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H10 1 N10 CONECT H11 1 N11 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H1 1 C1 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 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- HETNAM 2 876 3-YL]-3,4-DIPHOSPHONOPHENYLALANINAMIDE FORMUL 876 C30 H35 N3 O9 P2 RESIDUE 877 46 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 O27 C3 CONECT C3 3 C2 C9 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O22 CONECT C6 3 C1 C5 BR CONECT C9 4 C3 C10 1H9 2H9 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 O36 C18 CONECT C18 3 C17 C34 C19 CONECT C19 3 C18 C20 N33 CONECT C20 3 C14 C19 H20 CONECT O22 2 C5 C23 CONECT C23 4 O22 1H23 2H23 3H23 CONECT O27 2 C2 C28 CONECT C28 4 O27 1H28 2H28 3H28 CONECT N33 3 C19 1H33 2H33 CONECT C34 2 C18 N1 CONECT O36 2 C17 C37 CONECT C37 4 O36 C38 1H37 2H37 CONECT C38 4 C37 1H38 2H38 3H38 CONECT BR 1 C6 CONECT N1 1 C34 CONECT H1 1 C1 CONECT H4 1 C4 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT HN13 1 N13 CONECT H20 1 C20 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H33 1 N33 CONECT 2H33 1 N33 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 1 C38 END HET 877 46 HETNAM 877 N-(4-AMINO-5-CYANO-6-ETHOXYPYRIDIN-2-YL)-2-(4-BROMO-2, HETNAM 2 877 5-DIMETHOXYPHENYL)ACETAMIDE FORMUL 877 C18 H19 N4 O4 BR1 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 H18 1 O18 CONECT H13 1 N13 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H12 1 O12 END HET 878 22 HETSYN 878 NOVO NORDISK A/S COMPOUND HETNAM 878 5-IODO-2-(OXALYL-AMINO)-BENZOIC ACID FORMUL 878 C9 H6 N1 O5 I1 RESIDUE 87Y 42 CONECT N2 3 C1 H2 C3 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 2H15 1H15 CONECT O16 2 C15 H16 CONECT C11 4 C12 C14 C13 N9 CONECT C14 4 C11 C17 2H14 1H14 CONECT C13 4 C11 3H13 2H13 1H13 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 2H5 1H5 CONECT C17 4 C14 C18 2H17 1H17 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 2H15 1 C15 CONECT 1H15 1 C15 CONECT H16 1 O16 CONECT 2H14 1 C14 CONECT 1H14 1 C14 CONECT 3H13 1 C13 CONECT 2H13 1 C13 CONECT 1H13 1 C13 CONECT H9 1 N9 CONECT 2H17 1 C17 CONECT 1H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT 2H5 1 N5 CONECT 1H5 1 N5 END HET 87Y 42 HETSYN 87Y 2-AMINO-6-HYDROXYMETHYL-7-METHYL-7-PHENETHYL-7,8- HETSYN 2 87Y DIHYDRO-3H-PTERIDIN-4-ONE; 7,8-DIHYDRO-6-HYDROXYMETHYL HETSYN 3 87Y -7-METHYL-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 1H06 2H06 CONECT C7 4 C6 C10 1H07 2H07 CONECT C10 4 C7 1H10 2H10 3H10 CONECT C16 4 C2 C17 C21 H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 N19 1H18 2H18 CONECT N19 3 C18 C20 H19 CONECT C20 4 N19 C21 1H20 2H20 CONECT C21 4 C16 C20 1H21 2H21 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 1H56 2H56 CONECT C57 4 C56 C58 1H57 2H57 CONECT C58 4 C57 C59 1H58 2H58 CONECT C59 4 C58 C60 1H59 2H59 CONECT C60 4 C55 C59 1H60 2H60 CONECT H19 1 N19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H16 1 C16 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H06 1 C6 CONECT 2H06 1 C6 CONECT 1H07 1 C7 CONECT 2H07 1 C7 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H54 1 N54 CONECT 1H60 1 C60 CONECT 2H60 1 C60 CONECT 1H59 1 C59 CONECT 2H59 1 C59 CONECT 1H58 1 C58 CONECT 2H58 1 C58 CONECT 1H57 1 C57 CONECT 2H57 1 C57 CONECT 1H56 1 C56 CONECT 2H56 1 C56 CONECT H55 1 C55 CONECT H41 1 C41 CONECT H40 1 C40 CONECT H37 1 C37 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 N6 CL2 RESIDUE 885 35 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 3 C1 C7 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 S1 C5 CONECT C5 3 C4 N1 C6 CONECT C6 3 C5 H6 C7 CONECT C7 3 C2 C6 CL CONECT CL 1 C7 CONECT N1 3 C5 1HN1 2HN1 CONECT S1 4 C4 N2 O2 O1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N2 3 S1 C11 C8 CONECT C8 4 N2 1H8 2H8 C9 CONECT C9 4 C8 1H9 2H9 C10 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 N2 C10 C12 H11 CONECT C12 3 C11 O3 O4 CONECT O3 2 C12 HO3 CONECT O4 1 C12 CONECT HO3 1 O3 CONECT H11 1 C11 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H6 1 C6 CONECT H3 1 C3 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 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 N2 O4 CL1 S1 RESIDUE 892 54 CONECT BR22 1 C13 CONECT C13 3BR22 C14 C12 CONECT C14 3 C13 C15 O20 CONECT O20 2 C14 H20 CONECT C15 3 C14 C16 BR21 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 C9 O19 CONECT O19 1 C03 CONECT C9 3 C03 C5 C8 CONECT C8 3 C9 C17 O7 CONECT C17 4 C8 C18 1H17 2H17 CONECT C18 4 C17 1H18 2H18 3H18 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 C04 C01 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 N02 O05 O03 CONECT O05 1 S02 CONECT O03 1 S02 CONECT N02 3 S02 1H02 2H02 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H16 1 C16 CONECT H20 1 O20 CONECT H12 1 C12 CONECT H01 1 N01 CONECT H04 1 C04 CONECT H07 1 C07 CONECT H05 1 C05 CONECT H2 1 C01 CONECT 1H02 1 N02 CONECT 2H02 1 N02 END HET 892 54 HETNAM 892 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN- HETNAM 2 892 6-SULFONIC ACID (4-SULFAMOYL-PHENYL)-AMIDE FORMUL 892 C23 H18 N2 O7 BR2 S2 RESIDUE 893 44 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O27 CONECT C3 3 C2 C9 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O22 C6 CONECT C6 3 C1 C5 H6 CONECT C9 4 C3 N1 1H9 2H9 CONECT N1 3 C9 C8 HN1 CONECT C8 3 N1 C14 O1 CONECT C14 3 C8 C20 N16 CONECT N16 2 C14 C17 CONECT C17 3 N16 C18 O36 CONECT C18 3 C17 C34 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C14 C19 H20 CONECT O22 2 C5 C23 CONECT C23 4 O22 1H23 2H23 3H23 CONECT O27 2 C2 C28 CONECT C28 4 O27 1H28 2H28 3H28 CONECT C34 2 C18 N35 CONECT N35 1 C34 CONECT O36 2 C17 C37 CONECT C37 4 O36 C7 1H37 2H37 CONECT C7 4 C37 1H7 2H7 3H7 CONECT O1 1 C8 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT HN1 1 N1 CONECT H19 1 C19 CONECT H20 1 C20 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 END HET 893 44 HETSYN 893 5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPICOLINAMIDE; HETSYN 2 893 5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2- HETSYN 3 893 CARBOXAMIDE HETNAM 893 5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2- HETNAM 2 893 CARBOXAMIDE FORMUL 893 C18 H19 N3 O4 RESIDUE 89I 54 CONECT C1 3 N2 N6 H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 C41 C4 CONECT C4 3 C3 C8 C5 CONECT C5 3 C4 N52 N6 CONECT N6 2 C1 C5 CONECT C8 3 C4 C13 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 N43 C12 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 N32 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 C42 CONECT C27 4 C28 N32 1H27 2H27 CONECT C28 4 C27 O29 1H28 2H28 CONECT O29 2 C28 C30 CONECT C30 4 O29 C31 1H30 2H30 CONECT C31 4 C30 N32 1H31 2H31 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 1H44 2H44 3H44 CONECT C48 4 N43 1H48 2H48 3H48 CONECT N52 3 C5 1H52 2H52 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 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 3H48 1 C48 CONECT 1H52 1 N52 CONECT 2H52 1 N52 END HET 89I 54 HETNAM 89I 5-[4-(DIMETHYLAMINO)PHENYL]-6-[(6-MORPHOLIN-4- HETNAM 2 89I YLPYRIDIN-3-YL)ETHYNYL]PYRIMIDIN-4-AMINE FORMUL 89I C23 H24 N6 O1 RESIDUE 8AD 49 CONECT C1 3 H1 C2 C11 CONECT C2 3 C1 H2 C3 CONECT C3 3 C2 H3 C4 CONECT C4 3 C3 C12 CD1 CONECT C5 3 H5 C6 C14 CONECT C6 3 C5 H6 C7 CONECT C7 3 C6 H7 C8 CONECT C8 3 C7 H8 C13 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 HD1 CD2 CONECT ND2 3 CD5 CD7 CD8 CONECT CD2 4 ND1 1HD2 2HD2 CD3 CONECT CD3 4 CD2 CD4 1HD3 2HD3 CONECT CD4 4 CD3 CD5 1HD4 2HD4 CONECT CD5 4 ND2 CD4 1HD5 2HD5 CONECT CD7 4 ND2 1HD7 2HD7 3HD7 CONECT CD8 4 ND2 1HD8 2HD8 3HD8 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 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 1HD3 1 CD3 CONECT 2HD3 1 CD3 CONECT 1HD4 1 CD4 CONECT 2HD4 1 CD4 CONECT 1HD5 1 CD5 CONECT 2HD5 1 CD5 CONECT 1HD7 1 CD7 CONECT 2HD7 1 CD7 CONECT 3HD7 1 CD7 CONECT 1HD8 1 CD8 CONECT 2HD8 1 CD8 CONECT 3HD8 1 CD8 END HET 8AD 49 HETNAM 8AD 9-AMINO-(N-(2-DIMETHYLAMINO)BUTYL)ACRIDINE-4- HETNAM 2 8AD CARBOXAMIDE FORMUL 8AD C20 H24 N4 O1 RESIDUE 8BR 37 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 BR8 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 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 1HN6 1 N6 CONECT 2HN6 1 N6 END HET 8BR 37 HETNAM 8BR 8-BROMO-ADENOSINE-5'-MONOPHOSPHATE FORMUL 8BR C10 H13 N5 O7 BR1 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* 1H5* 2H5* CONECT C4* 4 C5* C3* O4* H4* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H1 CONECT O4* 2 C4* C1* CONECT C1* 4 O4* C2* N9 H1* CONECT C2* 4 C3* C1* 1H2* 2H2* CONECT N9 3 C1* C8 C4 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C5 3 C4 C6 N7 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N9 N7 O18 CONECT O18 1 C8 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 1HN6 2HN6 CONECT N1 3 C6 C2 HN1 CONECT C2 4 N3 N1 1H2 2H2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT HN1 1 N1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HN7 1 N7 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H1 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H19 1 O19 END HET 8DA 34 HETNAM 8DA 8-OXODEOXYADENOSINE FORMUL 8DA C10 H15 N5 O4 RESIDUE 8DG 48 CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG 2HOG CONECT O3G 2 PG H3G CONECT O3B 2 PG PB CONECT PB 4 O3B O3A O1B O2B CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3A 2 PB PA CONECT PA 4 O3A O5* O1A O2A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* O4* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H1 CONECT C2* 4 C3* C1* 1H2* 2H2* 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 N1 O6 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O8 1 C8 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN1 1 N1 CONECT HN7 1 N7 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H1 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 2HOG 1 O2G CONECT H3G 1 O3G END HET 8DG 48 HETNAM 8DG 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE FORMUL 8DG C10 H16 N5 O14 P3 RESIDUE 8FG 65 CONECT O3P 2 P 3HOP CONECT P 4 O3P O5* O1P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT N9 3 C4 C8 C1* CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 1HN2 2HN2 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 C5 O6 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 N29 C33 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 1H37 2H37 CONECT C38 3 C37 C40 C39 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 C45 O44 CONECT O44 1 C30 CONECT C45 4 C30 1H45 2H45 3H45 CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* O4* H4* CONECT O4* 2 C4* C1* CONECT C1* 4 N9 C2* O4* H1* CONECT C3* 4 C2* C4* O3* H3* CONECT O3* 2 C3* H3T CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 1 C45 CONECT H31 1 C31 CONECT H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H33 1 C33 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN1 1 N1 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P END HET 8FG 65 HETNAM 8FG N-(5'-PHOSPHO-2'-DEOXYGUANOSIN-8-YL)-2- HETNAM 2 8FG ACETYLAMINOFLUORENE FORMUL 8FG C25 H25 N6 O8 P1 RESIDUE 8GP 38 CONECT C1 4 O5 N1 C2 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 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 1H6 2H6 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 C11 C10 H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C9 C10 1H11 2H11 CONECT HO6 1 O6 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 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 8GP 38 HETNAM 8GP N-(BETA-D-GLUCOPYRANOSYL)-N'-CYCLOPROPYL OXALAMIDE FORMUL 8GP C11 H18 N2 O7 RESIDUE 8GT 49 CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG 2HOG CONECT O3G 2 PG H3G CONECT O3B 2 PG PB CONECT PB 4 O3B O3A O1B O2B CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3A 2 PB PA CONECT PA 4 O3A O5* O1A O2A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* H4* C3* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* H3* O3* CONECT O3* 2 C3* H2 CONECT C2* 4 C3* O2* H1 C1* CONECT O2* 2 C2* H2* CONECT C1* 4 O4* C2* H1* N9 CONECT N9 3 C1* C8 C4 CONECT C8 3 N9 O8 N7 CONECT N7 3 C8 HN7 C5 CONECT C5 3 N7 C4 C6 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 N2 CONECT N2 3 C2 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O8 1 C8 CONECT H2* 1 O2* CONECT H1 1 C2* CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 2HOG 1 O2G CONECT H3G 1 O3G CONECT H3* 1 C3* CONECT H2 1 O3* CONECT HN7 1 N7 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN1 1 N1 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N9 C5 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 C2* O4* H1* CONECT O4* 2 C1* C4* CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C3* 4 C2* O3* C4* H3* CONECT O3* 2 C3* H1 CONECT C4* 4 O4* C3* C5* H4* CONECT C5* 4 C4* O5* 1H5* 2H5* CONECT O5* 2 C5* H5* CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN1 1 N1 CONECT H20 1 O20 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H1 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 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 1H7N 2H7N CONECT C3N 3 C7N C2N C4N 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' C3' O2' 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' 1H5' 2H5' CONECT O5' 2 C5' PN CONECT PN 4 O5' OPP O2N O1N CONECT O1N 2 PN HO1N CONECT O2N 1 PN CONECT OPP 2 PN PA CONECT PA 4 OPP O2A O5* O1A CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* N9A 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 N9A 3 C1* 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 1H6A 2H6A CONECT C4A 3 N9A C5A N3A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C6A C2A CONECT 1H7N 1 N7N CONECT 2H7N 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 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT HO1N 1 O1N CONECT HO1A 1 O1A CONECT 1H5* 1 C5* CONECT 2H5* 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 1H6A 1 N6A CONECT 2H6A 1 N6A CONECT H2A 1 C2A END HET 8ID 72 HETSYN 8ID 3-(AMINOCARBONYL)-1-[(2R,3R,4S,5R)-5-({[(R)-{[(S)-{ HETSYN 2 8ID [(2R,3S,4R,5R)-5-(6-AMINO-8-IODO-9H-PURIN-9-YL)-3,4- HETSYN 3 8ID DIHYDROXYTETRAHYDROFURAN-2-YL]METHOXY}(HYDROXY) HETSYN 4 8ID PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]OXY}METHYL)-3,4- HETSYN 5 8ID DIHYDROXYTETRAHYDROFURAN-2-YL]PYRIDINIUM HETNAM 8ID NICOTINAMIDE-8-IODO-ADENINE-DINUCLEOTIDE FORMUL 8ID C21 H27 N7 O14 I1 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 1HN2 2HN2 CONECT N1 3 C2 C6 1HN1 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 1HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN9 1 N9 END HET 8IG 16 HETNAM 8IG 8-IODO-GUANINE FORMUL 8IG C5 H4 N5 O1 I1 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 1H10 2H10 CONECT C11 3 C10 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 1H13 2H13 CONECT C14 4 C8 1H14 2H14 3H14 CONECT C15 4 N7 C16 1H15 2H15 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 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 P26 1H25 2H25 CONECT P26 4 C25 O27 O28 O29 CONECT O27 1 P26 CONECT O28 2 P26 H28 CONECT O29 2 P26 H29 CONECT H28 1 O28 CONECT H29 1 O29 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H13 1 N13 CONECT 2H13 1 N13 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT H21 1 C21 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H19 1 C19 END HET 8IN 54 HETNAM 8IN [3-(1-BENZYL-3-CARBAMOYLMETHYL-2-METHYL-1H-INDOL-5- HETNAM 2 8IN YLOXY)-PROPYL-]-PHOSPHONIC ACID FORMUL 8IN C21 H25 N2 O5 P1 RESIDUE 8MG 40 CONECT P 4 O5* O3P O1P O2P CONECT O3P 2 P H3P CONECT O2P 2 P H2P CONECT O5* 2 P C5* CONECT N9 3 C1* C4 C8 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 N2 CONECT N2 3 C2 1H2 2H2 CONECT N1 3 C2 C6 H1 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 C CONECT C2* 4 C3* 1H2* 2H2* C1* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* H3T CONECT C 4 C8 1HC 2HC 3HC CONECT O1P 1 P CONECT H3P 1 O3P CONECT H3T 1 O3* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H2P 1 O2P CONECT 1HC 1 C CONECT 2HC 1 C CONECT 3HC 1 C CONECT H1 1 N1 CONECT 1H2 1 N2 CONECT 2H2 1 N2 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 C8 C7 C12 CONECT C2 3 O2 C3 H2 CONECT C3 3 C2 C9 H3 CONECT C4 4 O3 1H4 2H4 3H4 CONECT C5 3 C6 O4 O1 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 O3 C12 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 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 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 8NH 33 CONECT CL1 1 C2 CONECT C2 3CL1 C9 C3 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 O29 N14 CONECT N14 3 C13 C22 C15 CONECT C15 4 N14 C17 C27 H15 CONECT C17 4 C15 C19 O25 H17 CONECT C19 4 C17 C22 1H19 2H19 CONECT C22 4 N14 C19 1H22 2H22 CONECT O25 2 C17 HO25 CONECT C27 3 N12 C15 O28 CONECT O28 1 C27 CONECT O29 1 C13 CONECT C30 4 C3 1H30 2H30 3H30 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H15 1 C15 CONECT H17 1 C17 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT HO25 1 O25 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 END HET 8NH 33 HETNAM 8NH 2-CHLORO-4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H- HETNAM 2 8NH PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-3-METHYLBENZONITRILE FORMUL 8NH C14 H12 N3 O3 CL1 RESIDUE 8OG 38 CONECT O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 1H2* C1* 2H2* 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 1H2 2H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O8 1 C8 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H1 1 N1 CONECT H7 1 N7 CONECT 1H2 1 N2 CONECT 2H2 1 N2 CONECT H3T 1 O3* 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 8PG 56 CONECT CAA 4 CAJ 1HAA 2HAA 3HAA CONECT CAJ 4 CAA CAK 1HAJ 2HAJ CONECT CAK 4 CAJ CAO 1HAK 2HAK CONECT CAO 4 CAK CAR 1HAO 2HAO CONECT CAR 4 CAO CAV 1HAR 2HAR 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 1HAS 2HAS CONECT CAP 4 CAS CAM 1HAP 2HAP CONECT CAM 4 CAP CAL 1HAM 2HAM CONECT CAL 4 CAM CAN 1HAL 2HAL CONECT CAN 4 CAL CAQ 1HAN 2HAN CONECT CAQ 4 CAN CAT 1HAQ 2HAQ CONECT CAT 3 CAQ OAB OAD CONECT OAD 1 CAT CONECT OAB 2 CAT HAB CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 3HAA 1 CAA CONECT 1HAJ 1 CAJ CONECT 2HAJ 1 CAJ CONECT 1HAK 1 CAK CONECT 2HAK 1 CAK CONECT 1HAO 1 CAO CONECT 2HAO 1 CAO CONECT 1HAR 1 CAR CONECT 2HAR 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 1HAS 1 CAS CONECT 2HAS 1 CAS CONECT 1HAP 1 CAP CONECT 2HAP 1 CAP CONECT 1HAM 1 CAM CONECT 2HAM 1 CAM CONECT 1HAL 1 CAL CONECT 2HAL 1 CAL CONECT 1HAN 1 CAN CONECT 2HAN 1 CAN CONECT 1HAQ 1 CAQ CONECT 2HAQ 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 HETNAM 2 8PG ACID FORMUL 8PG C20 H32 O4 RESIDUE 8PP 117 CONECT C1 3 O C6 C2 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 1H7 2H7 C8 CONECT C8 3 C7 H8 C9 CONECT C9 3 C8 C10 C11 CONECT C10 4 C9 1H10 2H10 3H10 CONECT C11 4 C9 1H11 2H11 C12 CONECT C12 4 C11 1H12 2H12 C13 CONECT C13 3 C12 H13 C14 CONECT C14 3 C13 C15 C16 CONECT C15 4 C14 1H15 2H15 3H15 CONECT C16 4 C14 1H16 2H16 C17 CONECT C17 4 C16 1H17 2H17 C18 CONECT C18 3 C17 H18 C19 CONECT C19 3 C18 C20 C21 CONECT C20 4 C19 1H20 2H20 3H20 CONECT C21 4 C19 1H21 2H21 C22 CONECT C22 4 C21 1H22 2H22 C23 CONECT C23 3 C22 H23 C24 CONECT C24 3 C23 C25 C26 CONECT C25 4 C24 1H25 2H25 3H25 CONECT C26 4 C24 1H26 2H26 C27 CONECT C27 4 C26 1H27 2H27 C28 CONECT C28 3 C27 H28 C29 CONECT C29 3 C28 C30 C31 CONECT C30 4 C29 1H30 2H30 3H30 CONECT C31 4 C29 1H31 2H31 C32 CONECT C32 4 C31 1H32 2H32 C33 CONECT C33 3 C32 H33 C34 CONECT C34 3 C33 C35 C36 CONECT C35 4 C34 1H35 2H35 3H35 CONECT C36 4 C34 1H36 2H36 C37 CONECT C37 4 C36 1H37 2H37 C38 CONECT C38 3 C37 H38 C39 CONECT C39 3 C38 C41 C40 CONECT C40 4 C39 1H40 2H40 C42 CONECT C41 4 C39 1H41 2H41 3H41 CONECT C42 4 C40 1H42 2H42 C43 CONECT C43 3 C42 H43 C44 CONECT C44 3 C43 C45 C46 CONECT C45 4 C44 1H45 2H45 3H45 CONECT C46 4 C44 1H46 2H46 3H46 CONECT HO 1 O CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H28 1 C28 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H33 1 C33 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT H38 1 C38 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT H43 1 C43 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 1 C45 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 3H46 1 C46 END HET 8PP 117 HETNAM 8PP 2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31- HETNAM 2 8PP OCTAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL] HETNAM 3 8PP PHENOL FORMUL 8PP C46 H70 O1 RESIDUE 8PS 48 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C14 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O7 C6 CONECT C6 3 C1 C5 O17 CONECT C8 3 O7 C13 C9 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 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 1H21 2H21 3H21 CONECT O17 2 C6 H17 CONECT O7 2 C5 C8 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H17 1 O17 CONECT H1 1 C1 END HET 8PS 48 HETNAM 8PS 5-OCTYL-2-PHENOXYPHENOL FORMUL 8PS C20 H26 O2 RESIDUE 901 87 CONECT O6 2 HO6 C24 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 H27 C28 CONECT C28 3 C27 H28 C29 CONECT C29 3 C28 H29 C30 CONECT C30 3 C29 H30 C25 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 H3 C4 CONECT C4 3 C3 H4 C5 CONECT C5 3 C4 C6 C7 CONECT C6 3 C5 H6 C1 CONECT C1 3 C2 C6 C32 CONECT C32 4 C1 1H32 2H32 C33 CONECT C33 4 C32 1H33 2H33 3H33 CONECT C7 4 C5 1H7 2H7 C9 CONECT C9 4 C7 H9 N1 C11 CONECT N1 3 C9 HN1 C10 CONECT C10 3 N1 O4 C23 CONECT O4 1 C10 CONECT C23 4 C10 1H23 2H23 3H23 CONECT C11 3 C9 O8 N2 CONECT O8 1 C11 CONECT N2 3 C11 HN2 C12 CONECT C12 4 N2 1H12 2H12 C13 CONECT C13 4 C12 1H13 2H13 C15 CONECT C15 4 C13 1H15 2H15 C14 CONECT C14 4 C15 1H14 2H14 C16 CONECT C16 3 C14 O1 N3 CONECT O1 1 C16 CONECT N3 3 C16 HN3 C17 CONECT C17 4 N3 H17 C22 C18 CONECT C22 3 C17 O2 O3 CONECT O2 1 C22 CONECT O3 2 C22 HO3 CONECT C18 4 C17 1H18 2H18 C34 CONECT C34 4 C18 1H34 2H34 S1 CONECT S1 2 C34 C35 CONECT C35 4 S1 1H35 2H35 3H35 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 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H9 1 C9 CONECT HN1 1 N1 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT HN2 1 N2 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT HN3 1 N3 CONECT H17 1 C17 CONECT HO3 1 O3 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 END HET 901 87 HETSYN 901 COMPOUND 19 HETNAM 901 2-[(4-{2-ACETYLAMINO-2-[4-(1-CARBOXY-3-METHYLSULFANYL- HETNAM 2 901 PROPYLCARBAMOYL)-BUTYLCARBAMOYL]-ETHYL}-2-ETHYL- HETNAM 3 901 PHENYL)-OXALYL-AMINO]-BENZOIC ACID FORMUL 901 C32 H40 N4 O10 S1 RESIDUE 903 84 CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 H2 C3 CONECT C3 3 C2 H3 C4 CONECT C4 3 C3 C40 C5 CONECT C5 3 C4 C37 C6 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 1H7 2H7 C8 CONECT C8 4 C7 H8 C9 N12 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 C15 O14 CONECT O14 1 C13 CONECT C15 4 C13 1H15 2H15 3H15 CONECT C16 4 N10 C17 C25 H16 CONECT C17 3 C16 N18 O19 CONECT N18 3 C17 C22 C20 CONECT O19 1 C17 CONECT C20 4 N18 1H20 2H20 C21 CONECT C21 4 C20 1H21 2H21 C24 CONECT C22 4 N18 1H22 2H22 C23 CONECT C23 3 C22 C30 C26 CONECT C24 4 C21 1H24 2H24 C25 CONECT C25 4 C16 C24 1H25 2H25 CONECT C26 3 C23 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C31 CONECT C29 3 C28 H29 C30 CONECT C30 3 C23 C29 H30 CONECT C31 3 C28 C36 C32 CONECT C32 3 C31 H32 C33 CONECT C33 3 C32 H33 C34 CONECT C34 3 C33 H34 C35 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT C37 3 C5 O39 O38 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 1H81 2H81 3H81 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H26 1 C26 CONECT H27 1 C27 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H16 1 C16 CONECT H8 1 C8 CONECT H10 1 N10 CONECT H12 1 N12 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H2 1 C2 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT H42 1 O42 CONECT H76 1 O76 CONECT 1H81 1 C81 CONECT 2H81 1 C81 CONECT 3H81 1 C81 END HET 903 84 HETSYN 903 RU90395 HETNAM 903 2-{4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO- HETNAM 2 903 AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-METHOXYCARBONYL-PHENYL} HETNAM 3 903 -2-FLUORO-MALONIC ACID FORMUL 903 C35 H36 N3 O9 F1 RESIDUE 905 66 CONECT O1 2 HO1 C1 CONECT C1 3 O1 C2 C24 CONECT C2 3 C1 H2 C3 CONECT C3 3 C2 N1 C22 CONECT N1 3 C3 HN1 C4 CONECT C4 4 N1 H4 C5 C12 CONECT C5 3 C4 O2 N2 CONECT O2 1 C5 CONECT N2 3 C5 HN2 S1 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 H7 C8 CONECT C8 3 C7 H8 C9 CONECT C9 3 C8 H9 C10 CONECT C10 3 C9 N3 C11 CONECT N3 3 C10 1HN3 2HN3 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 1H15 2H15 C16 CONECT C16 4 C15 1H16 2H16 3H16 CONECT C17 3 C14 H17 C18 CONECT C18 3 C17 O6 C21 CONECT O6 2 C18 C19 CONECT C19 4 O6 1H19 2H19 C20 CONECT C20 4 C19 1H20 2H20 3H20 CONECT C21 3 C12 C18 H21 CONECT C22 3 C3 H22 C23 CONECT C23 3 C22 H23 C24 CONECT C24 3 C1 C23 C25 CONECT C25 3 C24 N4 N5 CONECT N4 2 C25 HN4 CONECT N5 3 C25 1HN5 2HN5 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 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT H11 1 C11 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT H17 1 C17 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN4 1 N4 CONECT 1HN5 1 N5 CONECT 2HN5 1 N5 END HET 905 66 HETNAM 905 (R)-4-[2-(3-AMINO-BENZENESULFONYLAMINO)-1-(3,5- HETNAM 2 905 DIETHOXY-2-FLUOROPHENYL)-2-OXO-ETHYLAMINO]-2-HYDROXY- HETNAM 3 905 BENZAMIDINE FORMUL 905 C25 H28 N5 O6 F1 S1 RESIDUE 907 35 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 HC2 C3 CONECT C3 3 C2 HC3 C4 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 HN3 C8 CONECT CN4 3 C5 HCN4 C8 CONECT C8 3 N3 CN4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' HC2' C3' CONECT C3' 3 C2' C31' C4' CONECT C31' 4 C3' H32' H33' H34' CONECT C4' 3 C3' HC4' C5' 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' 1C31' CONECT H33' 1C31' CONECT H34' 1C31' 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- HETNAM 2 907 METHYLBENZENOLATE FORMUL 907 C16 H14 N3 O1 BR1 RESIDUE 915 42 CONECT C1 3 C2 C6 S15 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C11 C4 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 1H11 2H11 3H11 CONECT S15 4 C1 O22 O23 N16 CONECT N16 3 S15 C17 H16 CONECT C17 4 N16 C18 C27 H17 CONECT C18 3 C17 O21 N19 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 C33 C29 H27 CONECT C29 4 C27 C30 1H29 2H29 CONECT C30 4 C29 O31 1H30 2H30 CONECT O31 2 C30 C32 CONECT C32 4 O31 C33 1H32 2H32 CONECT C33 4 C27 C32 1H33 2H33 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H16 1 N16 CONECT H17 1 C17 CONECT H19 1 N19 CONECT H20 1 O20 CONECT H27 1 C27 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H29 1 C29 CONECT 2H29 1 C29 END HET 915 42 HETNAM 915 (2R)-2-{[(4-FLUORO-3-METHYLPHENYL)SULFONYL]AMINO}-N- HETNAM 2 915 HYDROXY-2-TETRAHYDRO-2H-PYRAN-4-YLACETAMIDE FORMUL 915 C14 H19 N2 O5 F1 S1 RESIDUE 936 42 CONECT C1 3 C2 C6 1H1 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 1H12 2H12 3H12 CONECT C19 4 C9 O20 1H19 2H19 CONECT O20 2 C19 C24 CONECT C24 3 O20 C25 C29 CONECT C25 3 C24 C26 1H25 CONECT C26 3 C25 C27 1H26 CONECT C27 3 C26 C28 N34 CONECT C28 3 C27 C29 1H28 CONECT C29 3 C24 C28 1H29 CONECT N34 3 C27 O35 O36 CONECT O35 1 N34 CONECT O36 1 N34 CONECT C37 4 C8 1H37 2H37 3H37 CONECT O44 2 C6 C45 CONECT C45 4 O44 1H45 2H45 3H45 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 1 C45 CONECT 1H1 1 C1 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H29 1 C29 CONECT 1H28 1 C28 CONECT 1H25 1 C25 CONECT 1H26 1 C26 END HET 936 42 HETNAM 936 5-METHOXY-1,2-DIMETHYL-3-(4-NITROPHENOXYMETHYL)INDOLE- HETNAM 2 936 4,7-DIONE FORMUL 936 C18 H16 N2 O6 RESIDUE 93A 38 CONECT O21 1 S16 CONECT S16 4 O21 N17 O20 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 C14 N12 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 C3 O7 H4 CONECT O7 2 C4 HO7 CONECT C3 4 C4 C2 O6 H3 CONECT O6 2 C3 HO6 CONECT C2 4 O1 C3 C5* H2 CONECT C5* 4 C2 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 H3P CONECT H17 1 N17 CONECT H15 1 N15 CONECT H11 1 C11 CONECT H5 1 C5 CONECT H2 1 C2 CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT H3 1 C3 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO7 1 O7 END HET 93A 38 HETNAM 93A [3,4-DIHYDROXY-5R-(2,2,4-TRIOXO-1,2R,3S,4R-TETRAHYDRO- HETNAM 2 93A 2L6-IMIDAZO[4,5-C][1,2,6]THIADIAZIN-7-YL) HETNAM 3 93A TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN PHOSPHATE FORMUL 93A C9 H13 N4 O10 P1 S1 RESIDUE 941 79 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 O2 C3 CONECT C3 3 C2 H3 C4 CONECT C4 3 C3 H4 C5 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C9 4 C7 H9 N1 C11 CONECT N1 3 C9 HN1 C10 CONECT C10 3 N1 O4 O9 CONECT C11 3 C9 O8 N2 CONECT N2 3 C11 HN2 C12 CONECT C12 4 N2 1H12 2H12 C13 CONECT C13 4 C12 1H13 2H13 C15 CONECT C14 4 C15 1H14 2H14 O1 CONECT C15 4 C13 C14 1H15 2H15 CONECT O1 2 C14 C32 CONECT O4 1 C10 CONECT O9 2 C10 C41 CONECT C8 4 C24 H8 O2 C16 CONECT O8 1 C11 CONECT C7 4 C5 C9 1H7 2H7 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 H33 C34 CONECT C34 3 C33 H34 C35 CONECT C35 3 C34 H35 C36 CONECT C36 3 C35 O13 C37 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 1H39 2H39 3H39 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 1H42 2H42 3H42 CONECT C43 4 C41 1H43 2H43 3H43 CONECT C44 4 C41 1H44 2H44 3H44 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H1 1 C1 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H9 1 C9 CONECT HN1 1 N1 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 3H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT HN2 1 N2 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H13 1 O13 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT HO5 1 O5 END HET 941 79 HETSYN 941 COMPOUND 15 HETNAM 941 2-(4-{2-TERT-BUTOXYCARBONYLAMINO-2-[4-(3-HYDROXY-2- HETNAM 2 941 METHOXYCARBONYL-PHENOXY)-BUTYLCARBAMOYL]-ETHYL}- HETNAM 3 941 PHENOXY)-MALONIC 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 HC3 C4 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 HN3 C8 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' HC2' C3' CONECT C3' 3 C2' HC3' C4' CONECT C4' 3 C3' HC4' C5' 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' H10A H10B C20 CONECT C20 4 C10 H20 C30 C40 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- HETNAM 2 950 YL}-6-ISOBUTOXYBENZENOLATE FORMUL 950 C18 H19 N4 O2 F1 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 1H14 2H14 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 1H48 2H48 3H48 CONECT C47 4 C46 C49 1H47 2H47 CONECT C49 4 C47 1H49 2H49 3H49 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 1H38 2H38 CONECT C39 4 C38 C40 1H39 2H39 CONECT C40 4 C39 1H40 2H40 3H40 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 1H20 2H20 CONECT C21 4 C20 N23 O22 H21 CONECT N23 3 C21 1H23 2H23 CONECT O22 2 C21 H22 CONECT O17 1 C16 CONECT 1H23 1 N23 CONECT 2H23 1 N23 CONECT H22 1 O22 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H18 1 N18 CONECT H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H41 1 N41 CONECT H46 1 C46 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 3H48 1 C48 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 3H49 1 C49 CONECT H59 1 C59 CONECT H58 1 C58 CONECT H61 1 C61 CONECT H53 1 C53 CONECT H52 1 C52 CONECT H51 1 C51 CONECT H13 1 O13 CONECT H30 1 O30 CONECT H31 1 N31 CONECT H28 1 C28 CONECT H34 1 O34 CONECT H27 1 C27 CONECT H26 1 N26 CONECT H36 1 N36 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 1 C40 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 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 C18 C19 CONECT C17 3 C8 C12 C16 CONECT C18 4 C16 1H18 2H18 3H18 CONECT C19 4 C16 1H19 2H19 3H19 CONECT C20 4 C13 1H20 2H20 3H20 CONECT C21 4 C13 1H21 2H21 3H21 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 2HO2 CONECT O23 1 C23 CONECT O71 1 C7 CONECT O72 2 C7 7HO2 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 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT H22 1 C22 CONECT HN6 1 N6 CONECT 2HO2 1 O22 CONECT 7HO2 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,- HETNAM 2 961 TETRAHYDRO-NAPHTALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID FORMUL 961 C23 H26 N1 O4 F1 RESIDUE 964 58 CONECT O31 1 C29 CONECT C1 4 C2 1H1 2H1 3H1 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 1H18 2H18 CONECT C19 4 C18 C13 1H19 2H19 CONECT C16 4 C17 C15 1H16 2H16 CONECT C15 4 C16 C13 1H15 2H15 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 1H10 2H10 CONECT C9 4 C10 S8 1H9 2H9 CONECT S7 2 C6 S8 CONECT C5 4 N4 C6 1H5 2H5 CONECT C6 4 S7 C5 1H6 2H6 CONECT S8 2 C9 S7 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H4 1 N4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 N11 CONECT H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H20 1 N20 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H30 1 O30 END HET 964 58 HETSYN 964 SP7343-SP7964 HETNAM 964 3-(4-{2-[2-(2-BROMO-ACETYLAMINO)-ETHYLDISULFANYL]- HETNAM 2 964 ETHYLCARBAMOYL}-CYCLOHEXYLCARBAMOYL)-PYRAZINE-2- HETNAM 3 964 CARBOXYLIC ACID FORMUL 964 C19 H27 N5 O5 S2 RESIDUE 965 74 CONECT O37 2 H37 C35 CONECT C35 3 O37 O36 C34 CONECT O36 1 C35 CONECT C34 4 C35 1H34 2H34 C32 CONECT C32 3 C34 C31 C33 CONECT C31 3 C32 H31 C30 CONECT C30 3 C31 H30 C29 CONECT C29 3 C30 H29 C28 CONECT C28 3 C29 O27 C33 CONECT O27 2 C28 C26 CONECT C26 4 O27 1H26 2H26 C25 CONECT C25 4 C26 1H25 2H25 C17 CONECT C17 4 C25 1H17 2H17 N09 CONECT N09 3 C17 C16 C08 CONECT C16 4 N09 1H16 2H16 C18 CONECT C18 3 C16 C23 C19 CONECT C23 3 C18 H23 C22 CONECT C22 3 C23 H22 C21 CONECT C21 3 C22 H21 C20 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 1H08 2H08 C07 CONECT C07 4 C08 H07 C01 C10 CONECT C01 3 C07 C02 C06 CONECT C02 3 C01 H02 C03 CONECT C03 3 C02 H03 C04 CONECT C04 3 C03 H04 C05 CONECT C05 3 C04 H05 C06 CONECT C06 3 C01 C05 H06 CONECT C10 4 C07 H10 C15 C11 CONECT C15 3 C10 H15 C14 CONECT C14 3 C15 H14 C13 CONECT C13 3 C14 H13 C12 CONECT C12 3 C13 H12 C11 CONECT C11 4 C10 C12 1H11 2H11 CONECT C33 3 C32 C28 H33 CONECT H37 1 O37 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H29 1 C29 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT 1H08 1 C08 CONECT 2H08 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 1H11 1 C11 CONECT 2H11 1 C11 CONECT H33 1 C33 END HET 965 74 HETNAM 965 (3-{3-[[2-CHLORO-3-(TRIFLUOROMETHYL)BENZYL](2,2- HETNAM 2 965 DIPHENYLETHYL)AMINO]PROPOXY}PHENYL)ACETIC ACID FORMUL 965 C33 H33 N1 O3 CL1 F3 RESIDUE 968 39 CONECT O21 2 H21 C20 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 H24 C25 CONECT C25 3 C24 H25 C26 CONECT C26 3 C25 H26 C27 CONECT C27 3 C26 H27 C28 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 H12 C11 CONECT C11 3 C12 H11 C10 CONECT C10 3 C11 H10 C3 CONECT C3 3 C10 C2 C4 CONECT C2 3 C3 H2 C1 CONECT C1 3 C2 H1 C6 CONECT C6 3 C1 O36 C5 CONECT O36 2 C6 H36 CONECT C5 3 C6 H5 C4 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 HETNAM 2 968 ACID FORMUL 968 C19 H13 N1 O6 RESIDUE 972 44 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 CL2 CONECT CL2 1 C2 CONECT C3 3 C2 HC3 C4 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 HN3 C8 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' HC2' C3' CONECT C3' 3 C2' HC3' C4' CONECT C4' 3 C3' HC4' C5' 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' H10A H10B C20 CONECT C20 4 C10 H20 C30 C40 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- HETNAM 2 972 YL}-6-ISOBUTOXYBENZENOLATE FORMUL 972 C18 H19 N4 O2 CL1 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 1H12 2H12 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 1H32 2H32 CONECT C33 4 C32 C34 C37 H33 CONECT C34 4 C33 C35 1H34 2H34 CONECT C35 4 C34 C36 1H35 2H35 CONECT C36 4 N31 C35 1H36 2H36 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 1H30 2H30 3H30 CONECT N22 2 C27 C29 CONECT C28 3 N21 C29 H28 CONECT C29 3 N22 C28 H29 CONECT HN5 1 N5 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HO11 1 O11 CONECT HN11 1 N11 CONECT 1H12 1 N12 CONECT 2H12 1 N12 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT H33 1 C33 CONECT HO31 1 O31 END HET 974 68 HETSYN 974 ZK-806974 HETNAM 974 1-[2-[5-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-6-[3- HETNAM 2 974 (4,5-DIHYDRO-1-METHYL-1H-IMIDAZOL-2-YL)PHENOXY] HETNAM 3 974 PYRIDIN-4-YL]PIPERIDINE-3-CARBOXYLIC ACID FORMUL 974 C28 H27 N6 O5 F2 1+ RESIDUE 977 23 CONECT N1 3 C2 1HN1 2HN1 CONECT C2 3 N1 N9 N3 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C10 CONECT C5 3 C4 C7 BR6 CONECT BR6 1 C5 CONECT C7 3 C5 O8 N9 CONECT O8 2 C7 HO8 CONECT N9 2 C2 C7 CONECT C10 3 C4 C15 C11 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 HO8 1 O8 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 END HET 977 23 HETNAM 977 2-AMINO-5-BROMO-6-PHENYLPYRIMIDIN-4-OL FORMUL 977 C10 H8 N3 O1 BR1 RESIDUE 982 24 CONECT C1 3 C6 HC1 C2 CONECT C2 3 C1 HC2 C3 CONECT C3 3 C2 HC3 N1 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 C13 C12 CONECT C12 3 C6 C11 O15 CONECT C13 3 C11 O21 O14 CONECT O14 1 C13 CONECT O15 2 C12 C16 CONECT C16 4 O15 1H16 2H16 C17 CONECT C17 3 C16 O20 O22 CONECT O20 1 C17 CONECT O21 2 C13 H21 CONECT O22 2 C17 H22 CONECT H21 1 O21 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H22 1 O22 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 END HET 982 24 HETNAM 982 3-(CARBOXYMETHOXY)THIENO[2,3-B]PYRIDINE-2-CARBOXYLIC HETNAM 2 982 ACID 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 1HC6 2HC6 CONECT C7 4 C6 C10 1HC7 2HC7 CONECT C10 4 C7 1H10 2H10 3H10 CONECT C16 4 C2 C17 C21 H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 N19 1H18 2H18 CONECT N19 3 C18 C20 C31 CONECT C20 4 N19 C21 1H20 2H20 CONECT C21 4 C16 C20 1H21 2H21 CONECT C31 4 N19 1H31 2H31 3H31 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 1H56 2H56 CONECT C57 4 C55 C56 1H57 2H57 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H37 1 C37 CONECT 1H57 1 C57 CONECT 2H57 1 C57 CONECT 1H56 1 C56 CONECT 2H56 1 C56 CONECT H55 1 C55 CONECT H54 1 N54 CONECT H48 1 C48 CONECT H47 1 C47 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 END HET 984 63 HETNAM 984 CYCLOPROPYL-{4-[5-(3,4-DICHLOROPHENYL)-2-[(1-METHYL)- HETNAM 2 984 PIPERIDIN]-4-YL-3-PROPYL-3H-IMIDAZOL-4-YL]-PYRIMIDIN- HETNAM 3 984 2-YL}AMINE FORMUL 984 C25 H30 N6 CL2 RESIDUE 989 70 CONECT O22 2 H22 C21 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 H28 C27 CONECT C27 3 C28 H27 C26 CONECT C26 3 C27 H26 C25 CONECT C25 3 C26 H25 C24 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 H9 C8 CONECT C8 3 C9 H8 C7 CONECT C7 3 C8 C3 C36 CONECT C3 3 C7 C4 C2 CONECT C4 3 C10 C3 C5 CONECT C5 3 C4 H5 C6 CONECT C6 3 C5 H6 C1 CONECT C1 3 C6 H1 C2 CONECT C2 3 C3 C1 H2 CONECT C36 4 C7 1H36 2H36 C37 CONECT C37 4 C36 H37 N41 C40 CONECT N41 3 C37 H41 C61 CONECT C61 3 N41 O66 C62 CONECT O66 1 C61 CONECT C62 4 C61 1H62 2H62 3H62 CONECT C40 3 C37 O43 N44 CONECT O43 1 C40 CONECT N44 3 C40 H44 C45 CONECT C45 4 N44 1H45 2H45 C46 CONECT C46 4 C45 1H46 2H46 C49 CONECT C49 4 C46 1H49 2H49 C52 CONECT C52 4 C49 1H52 2H52 C55 CONECT C55 4 C52 1H55 2H55 3H55 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 1H36 1 C36 CONECT 2H36 1 C36 CONECT H37 1 C37 CONECT H41 1 N41 CONECT 1H62 1 C62 CONECT 2H62 1 C62 CONECT 3H62 1 C62 CONECT H44 1 N44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT 1H55 1 C55 CONECT 2H55 1 C55 CONECT 3H55 1 C55 END HET 989 70 HETSYN 989 COMPOUND 12, N-ACETYL-4-[(CARBOXYCARBONYL)(2- HETSYN 2 989 CARBOXYPHENYL)AMINO]-N-PENTYL-1-NAPTHYLALANIAMIDE HETNAM 989 2-{[4-(2-ACETYLAMINO-2-PENTYLCARBAMOYL-ETHYL)- HETNAM 2 989 NAPHTHALEN-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 C3 CL2 CONECT CL2 1 C2 CONECT C3 3 C2 HC3 C4 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 HN3 C8 CONECT CN4 3 C5 HCN4 C8 CONECT C8 3 N3 CN4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' HC2' C3' CONECT C3' 3 C2' HC3' C4' CONECT C4' 3 C3' HC4' C5' CONECT C5' 3 C4' O5' C6' CONECT O5' 2 C5' C2'' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT C1'' 4C2'' C5'' H1A H1B CONECT C2'' 4 O5' C1'' C3'' H2A CONECT C3'' 4C2'' C4'' H3A H3B CONECT C4'' 4C3'' C5'' H4A H4B CONECT C5'' 4C1'' C4'' 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 H2A 1C2'' CONECT H3A 1C3'' CONECT H3B 1C3'' CONECT H4A 1C4'' CONECT H4B 1C4'' CONECT H5A 1C5'' CONECT H5B 1C5'' CONECT H1A 1C1'' CONECT H1B 1C1'' END HET 991 46 HETSYN 991 CRA_10991 HETNAM 991 2-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-1H-INDOL-2-YL}-6- HETNAM 2 991 (CYCLOPENTYLOXY)BENZENOLATE FORMUL 991 C20 H20 N3 O2 CL1 RESIDUE 995 66 CONECT CX 3 CY OX CZ CONECT CY 4 CX N2 C6 HY CONECT CZ 3 CX N1 S1 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 1H6 2H6 CONECT C7 4 C6 C19 1H7 2H7 CONECT N2 3 CY C8 HN2 CONECT C8 3 N2 C9 O3 CONECT C9 4 C8 N3 C10 H9 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT C12 4 C10 1H12 2H12 3H12 CONECT N3 3 C9 C13 HN3 CONECT C13 3 N3 C14 O2 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 C18 H16 CONECT C17 4 C16 1H17 2H17 3H17 CONECT C18 4 C16 1H18 2H18 3H18 CONECT O2 1 C13 CONECT O3 1 C8 CONECT C19 4 C7 N4 1H19 2H19 CONECT N4 3 C19 C20 HN4 CONECT C20 4 N4 N5 N6 H20 CONECT N5 3 C20 1HN5 2HN5 CONECT N6 3 C20 1HN6 2HN6 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT H16 1 C16 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT HN3 1 N3 CONECT H9 1 C9 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT HN2 1 N2 CONECT HY 1 CY CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT HN4 1 N4 CONECT H20 1 C20 CONECT 1HN5 1 N5 CONECT 2HN5 1 N5 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H3 1 C3 CONECT H2 1 C2 END HET 995 66 HETNAM 995 4-METHYL-PENTANOIC ACID {1-[4-GUANIDINO-1-(THIAZOLE-2- HETNAM 2 995 CARBONYL)-BUTYLCARBAMOYL]-2-METHYL-PROPYL}-AMIDE FORMUL 995 C20 H36 N6 O3 S1 RESIDUE 997 81 CONECT C1 3 C4 C2 C3 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 C16 N15 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 HM1 1 CNM CONECT HM2 1 CNM CONECT HM3 1 CNM CONECT H30 1 N30 CONECT HAA 1 C28 CONECT HB1 1 C31 CONECT HB2 1 C31 CONECT HB3 1 C31 CONECT HN22 1 N22 CONECT HTA 1 C20 CONECT HR1 1 C18 CONECT HR2 1 C18 CONECT HQ1 1 C19 CONECT HP1 1 C16 CONECT HP2 1 C16 CONECT HPA 1 C13 CONECT HN5 1 N5 CONECT H43 1 C2 CONECT HS1 1 C6 CONECT HS2 1 C6 CONECT HV1 1 C11 CONECT HV2 1 C11 CONECT HW1 1 C7 CONECT HW2 1 C7 CONECT H36 1 C8 CONECT H33 1 C12 CONECT H34 1 C9 CONECT H35 1 C4 CONECT HD1 1 C5 CONECT HE1 1 C14 CONECT HZ 1 C15 CONECT HE2 1 C21 CONECT HD2 1 C22 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 END HET 997 81 HETSYN 997 N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4- HETSYN 2 997 TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE HETNAM 997 1-[3,3-DIMETHYL-2-(2-METHYLAMINO-PROPIONYLAMINO)- HETNAM 2 997 BUTYRYL]-4-PHENOXY-PYRROLIDINE-2-CARBOXYLIC ACID(1,2, HETNAM 3 997 3,4-TETRAHYDRO-NAPHTHALEN-1-YL)-AMIDE FORMUL 997 C31 H42 N4 O4 RESIDUE 998 70 CONECT C1 3 C2 C3 C4 CONECT C2 4 C1 N5 H43 C6 CONECT C3 3 C1 C8 C7 CONECT C4 3 C1 C9 H35 CONECT N5 3 C2 H44 C10 CONECT C6 4 C2 C11 HS1 HS2 CONECT C7 4 C3 HW1 HW2 C11 CONECT C8 3 C3 H36 C12 CONECT C9 3 C4 C12 H34 CONECT C10 3 N5 O14 C13 CONECT C11 4 C6 C7 HV1 HV2 CONECT C12 3 C8 C9 H33 CONECT C13 4 C10 HPA N15 C16 CONECT O14 1 C10 CONECT N15 3 C13 C17 C18 CONECT C16 4 C13 C19 HP1 HP2 CONECT C17 3 N15 O21 C20 CONECT C18 4 N15 HR1 HR2 C19 CONECT C19 4 C16 C18 HQ1 HQ2 CONECT C20 4 C17 HTA N22 C23 CONECT O21 1 C17 CONECT N22 3 C20 H53 C24 CONECT C23 4 C20 C25 C26 C27 CONECT C24 3 N22 O29 C28 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 HAA N30 C31 CONECT O29 1 C24 CONECT N30 3 C28 H67 CNM CONECT C31 4 C28 HB1 HB2 HB3 CONECT CNM 4 N30 HM1 HM2 HM3 CONECT H44 1 N5 CONECT HPA 1 C13 CONECT HTA 1 C20 CONECT H53 1 N22 CONECT HAA 1 C28 CONECT H67 1 N30 CONECT HM1 1 CNM CONECT HM2 1 CNM CONECT HM3 1 CNM CONECT HB1 1 C31 CONECT HB2 1 C31 CONECT HB3 1 C31 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 HR1 1 C18 CONECT HR2 1 C18 CONECT HQ1 1 C19 CONECT HQ2 1 C19 CONECT HP1 1 C16 CONECT HP2 1 C16 CONECT H43 1 C2 CONECT H36 1 C8 CONECT H33 1 C12 CONECT H34 1 C9 CONECT H35 1 C4 CONECT HW1 1 C7 CONECT HW2 1 C7 CONECT HV1 1 C11 CONECT HV2 1 C11 CONECT HS1 1 C6 CONECT HS2 1 C6 END HET 998 70 HETSYN 998 1-[3,3-DIMETHYL-2-(2-METHYLAMINO-PROPIONYLAMINO)- HETSYN 2 998 BUTYRYL]-PYRROLIDINE-2-CARBOXYLIC ACID(1,2,3,4- HETSYN 3 998 TETRAHYDRO-NAPHTHALEN-1-YL)-AMIDE HETNAM 998 N-METHYLALANYL-3-METHYLVALYL-N-(1,2,3,4- HETNAM 2 998 TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE FORMUL 998 C25 H38 N4 O3 RESIDUE 9AC 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 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 2 C9 O16 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 END HET 9AC 24 HETSYN 9AC 9-ACRIDINOYL HETNAM 9AC 9-ACRIDINECARBONYL FORMUL 9AC C14 H8 N1 O1 RESIDUE 9AD 43 CONECT C1 3 H1 C2 C11 CONECT C2 3 C1 H2 C3 CONECT C3 3 C2 H3 C4 CONECT C4 3 C3 C12 CD1 CONECT C5 3 H5 C6 C14 CONECT C6 3 C5 H6 C7 CONECT C7 3 C6 H7 C8 CONECT C8 3 C7 H8 C13 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 HD1 CD2 CONECT ND2 3 CD3 CD7 CD8 CONECT CD2 4 ND1 1HD2 2HD2 CD3 CONECT CD3 4 ND2 CD2 1HD3 2HD3 CONECT CD7 4 ND2 1HD7 2HD7 3HD7 CONECT CD8 4 ND2 1HD8 2HD8 3HD8 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 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 1HD3 1 CD3 CONECT 2HD3 1 CD3 CONECT 1HD7 1 CD7 CONECT 2HD7 1 CD7 CONECT 3HD7 1 CD7 CONECT 1HD8 1 CD8 CONECT 2HD8 1 CD8 CONECT 3HD8 1 CD8 END HET 9AD 43 HETNAM 9AD 9-AMINO-(N-(2-DIMETHYLAMINO)ETHYL)ACRIDINE-4- HETNAM 2 9AD CARBOXAMIDE 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 O4 C5 H4 CONECT C5 4 C4 N5 C6 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 1H9 2H9 CONECT C10 3 N5 C11 O10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT N5 3 C5 C10 HN5 CONECT O1A 1 C1 CONECT O1B 2 C1 1HOB CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT O7 2 C7 HO7 CONECT O8 2 C8 HO8 CONECT N9 3 C9 1HN9 2HN9 CONECT O10 1 C10 CONECT 1HOB 1 O1B CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1HN9 1 N9 CONECT 2HN9 1 N9 CONECT HN5 1 N5 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 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 1HN1 2HN1 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 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H8 1 C8 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 1H2 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 1H9 CONECT C10 3 C6 C9 N1 CONECT C11 3 C7 C12 1H11 CONECT C12 3 C11 C13 1H12 CONECT C13 3 C12 C14 O6 CONECT C14 3 C8 C13 O1 CONECT C15 4 O2 O3 1H15 2H15 CONECT C16 3 C1 O4 O5 CONECT C17 4 O1 1H17 2H17 3H17 CONECT O1 2 C14 C17 CONECT O2 2 C3 C15 CONECT O3 2 C4 C15 CONECT O4 1 C16 CONECT O5 2 C16 1H5 CONECT O6 2 C13 1H6 CONECT O7 1 N1 CONECT O8 1 N1 CONECT N1 3 C10 O7 O8 CONECT 1H2 1 C2 CONECT 1H5 1 O5 CONECT 1H6 1 O6 CONECT 1H9 1 C9 CONECT 1H11 1 C11 CONECT 1H12 1 C12 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 END HET 9AR 37 HETSYN 9AR 9-HYDROXY-8-METHOXY-6-NITRO-PHENANTHROL[3,4-D][1,3] HETSYN 2 9AR DIOXOLE-5-CARBOXYLIC ACID HETNAM 9AR 9-HYDROXY ARISTOLOCHIC ACID FORMUL 9AR C17 H11 N1 O8 RESIDUE 9CA 22 CONECT C9A 3 C1 N9 C4A 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 HN9 1 N9 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 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 1HN6 2HN6 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 C9 HC8 CONECT C9 3 C4 C8 HC9 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT HC2 1 C2 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT HN7 1 N7 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 C9 C5 N3 CONECT H8 1 C8 CONECT HN7 1 N7 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H9 1 C9 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' 1H5' 2H5' 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 1H5' 1 C5' CONECT 2H5' 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 H32 1 O32 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT HC3 1 C3 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 H8 1 C8 CONECT HN7 1 N7 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H9 1 C9 END HET 9HX 15 HETNAM 9HX 9-DEAZAHYPOXANTHINE FORMUL 9HX C6 H5 N3 O1 RESIDUE 9IN 94 CONECT C4 3 C1 H4 O1 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 N2 O2 CONECT O2 1 C5 CONECT N2 3 C5 C6 HN2 CONECT C6 4 N2 C7 H6 C8 CONECT C8 4 C6 H8 C9 C10 CONECT C9 4 C8 1H9 2H9 3H9 CONECT C10 4 C8 1H10 2H10 3H10 CONECT C7 3 C6 N3 O3 CONECT O3 1 C7 CONECT N3 3 C7 C11 HN3 CONECT C11 4 N3 C15 H11 C12 CONECT C12 4 C11 H12 C13 C14 CONECT C13 4 C12 1H13 2H13 3H13 CONECT C14 4 C12 1H14 2H14 3H14 CONECT C15 3 C11 N4 O4 CONECT O4 1 C15 CONECT N4 3 C15 C16 HN4 CONECT C16 4 N4 C21 H16 C17 CONECT C17 4 C16 1H17 2H17 C18 CONECT C18 4 C17 H18 C19 C20 CONECT C19 4 C18 1H19 2H19 3H19 CONECT C20 4 C18 1H20 2H20 3H20 CONECT C21 3 C16 N5 O5 CONECT O5 1 C21 CONECT N5 3 C21 C22 HN5 CONECT C22 4 N5 C28 H22 C23 CONECT C23 3 C22 H23 C24 CONECT C28 4 C22 C29 1H28 2H28 CONECT C29 4 C28 C32 H29 C30 CONECT C30 4 C29 1H30 2H30 C31 CONECT C31 4 C30 N6 1H31 2H31 CONECT N6 3 C31 HN6 C32 CONECT C32 3 C29 N6 O8 CONECT O8 1 C32 CONECT C24 3 C23 H24 C25 CONECT C25 3 C24 O6 O7 CONECT O6 1 C25 CONECT O7 2 C25 C26 CONECT C26 4 O7 1H26 2H26 C27 CONECT C27 4 C26 1H27 2H27 3H27 CONECT HN6 1 N6 CONECT H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H22 1 C22 CONECT HN5 1 N5 CONECT H16 1 C16 CONECT HN4 1 N4 CONECT H11 1 C11 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 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- HETSYN 3 9IN METHYL-5-OXO-4-((R)-2-OXO-PYRROLIDIN-3-YLMETHYL)-NON- HETSYN 4 9IN 2-ENOIC ACID ETHYL ESTER HETNAM 9IN N-(3-FUROYL)-D-VALYL-L-VALYL-N~1~-((1R,2Z)-4-ETHOXY-4- HETNAM 2 9IN OXO-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-D HETNAM 3 9IN -LEUCINAMIDE FORMUL 9IN C32 H49 N5 O8 RESIDUE 9MG 19 CONECT C1 4 N2 1H1 2H1 3H1 CONECT N2 3 C1 C3 C12 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 N4 C12 C6 CONECT C6 3 C5 O7 N8 CONECT O7 2 C6 HO7 CONECT N8 2 C6 C9 CONECT C9 3 N8 N11 N10 CONECT N10 3 C9 1H10 2H10 CONECT N11 2 C9 C12 CONECT C12 3 N2 C5 N11 CONECT HO7 1 O7 CONECT H3 1 C3 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H10 1 N10 CONECT 2H10 1 N10 END HET 9MG 19 HETNAM 9MG 9-METHYLGUANINE FORMUL 9MG C6 H7 N5 O1 RESIDUE 9OH 54 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 O21 1H9 CONECT C10 3 C9 C11 1H10 CONECT C11 3 C10 C12 1H11 CONECT C12 4 C11 C13 O22 1H12 CONECT C13 4 C12 C14 O22 1H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT O19 1 C1 CONECT O20 2 C1 1H20 CONECT O21 2 C9 1H21 CONECT O22 2 C12 C13 CONECT 1H20 1 O20 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 1H21 1 O21 CONECT 1H10 1 C10 CONECT 1H11 1 C11 CONECT 1H12 1 C12 CONECT 1H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 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 1H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C10 4 N9 C11 1H10 2H10 CONECT C11 4 C10 C12 O13 1H11 CONECT C12 4 C11 1H12 2H12 3H12 CONECT O13 2 C11 C14 CONECT P 4 C14 O2P O3P O1P CONECT C14 4 O13 P 1H14 2H14 CONECT O2P 1 P CONECT O3P 1 P CONECT O1P 1 P CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT 1H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 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 58 CONECT C1 3 C2 C13 N15 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C14 N22 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 O9 CONECT O9 1 C9 CONECT C10 3 C11 C14 O10 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 N15 3 C1 C16 H15 CONECT C16 4 N15 C17 1H16 2H16 CONECT C17 4 C16 N18 1H17 2H17 CONECT N18 3 C17 C19 H18 CONECT C19 4 N18 C20 1H19 2H19 CONECT C20 4 C19 O21 1H20 2H20 CONECT O21 2 C20 H21 CONECT N22 3 C4 C23 H22 CONECT C23 4 N22 C24 1H23 2H23 CONECT C24 4 C23 N25 1H24 2H24 CONECT N25 3 C24 C26 H25 CONECT C26 4 N25 C27 1H26 2H26 CONECT C27 4 C26 O28 1H27 2H27 CONECT O28 2 C27 H28 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 H15 1 N15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H18 1 N18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H21 1 O21 CONECT H22 1 N22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H25 1 N25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H28 1 O28 END HET 9TA 58 HETNAM 9TA 1,4-BIS-[2-(2-HYDROXY-ETHYLAMINO)-ETHYLAMINO]- HETNAM 2 9TA ANTHRAQUINONE FORMUL 9TA C22 H28 N4 O4 RESIDUE A 37 CONECT O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 2HO* 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 1H6 2H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT 1H6 1 N6 CONECT 2H6 1 N6 CONECT H2 1 C2 CONECT H3T 1 O3* END HET A 37 HETNAM A ADENOSINE-5'-MONOPHOSPHATE FORMUL A C10 H14 N5 O7 P1 RESIDUE A12 44 CONECT PB 4 O1B O2B O3B C3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PB HXT CONECT PA 4 O1A O2A C3A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT C3A 4 PB PA 1H3A 2H3A CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HXT 1 O3B CONECT 2HOB 1 O2B CONECT 2HOA 1 O2A CONECT 1H3A 1 C3A CONECT 2H3A 1 C3A CONECT 1H5* 1 C5* CONECT 2H5* 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 H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 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 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 O4 CL2 RESIDUE A1A 83 CONECT C23 3 C28 C24 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 C38 C34 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 1H32 2H32 CONECT C7 4 O8 1H7C 2H7C 3H7C CONECT C4 4 C1 N24 1H4C 2H4C CONECT O3 1 C30 CONECT N1 3 C41 C30 H1 CONECT C22 4 C23 C1 1H22 2H22 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 1H58 2H58 CONECT C41 4 N1 C42 C45 H41 CONECT C42 4 C41 C44 C43 H42 CONECT C43 4 C42 1H43 2H43 3H43 CONECT C1 4 C4 C22 O6 C10 CONECT C44 4 C42 1H44 2H44 3H44 CONECT C45 3 C41 O46 N47 CONECT N24 3 C32 C4 N47 CONECT O46 1 C45 CONECT N47 3 C45 N24 H47 CONECT H28 1 C28 CONECT H24 1 C24 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H38 1 C38 CONECT H34 1 C34 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 3H7C 1 C7 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT H6 1 O6 CONECT H1 1 N1 CONECT H41 1 C41 CONECT H12 1 N12 CONECT H51 1 C51 CONECT H59 1 C59 CONECT H53 1 C53 CONECT H56 1 C56 CONECT 1H58 1 C58 CONECT 2H58 1 C58 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H60 1 O60 CONECT H42 1 C42 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 3H43 1 C43 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 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 N12 H3 CONECT C4 3 C3 C7 C5 CONECT C5 3 C4 C6 N10 CONECT C6 4 C1 C5 1H6 2H6 CONECT C7 3 C4 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 O11 N10 CONECT N10 3 C5 C9 H10 CONECT O11 1 C9 CONECT N12 3 C3 C13 H12 CONECT C13 4 N12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 N23 1H22 2H22 CONECT N23 3 C22 C24 H23 CONECT C24 3 N23 C29 C25 CONECT C25 3 C24 C30 C26 CONECT C26 3 C25 N27 C33 CONECT N27 2 C26 C28 CONECT C28 3 N27 C34 C29 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 1H34 2H34 CONECT C35 4 C34 C36 1H35 2H35 CONECT C36 4 C35 C37 1H36 2H36 CONECT C37 4 C29 C36 1H37 2H37 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H10 1 N10 CONECT H12 1 N12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H23 1 N23 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H30 1 C30 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- HETSYN 3 A1E DIAMINODECANE; (R)-TACRINE(10)-HUPYRIDONE HETNAM A1E (5R)-5-{[10-(1,2,3,4-TETRAHYDROACRIDIN-9-YLAMINO) HETNAM 2 A1E DECYL]AMINO}-5,6,7,8-TETRAHYDROQUINOLIN-2(1H)-ONE FORMUL A1E C32 H44 N4 O1 RESIDUE A1P 34 CONECT P 3 O1P O2P O5* 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 1H2N 2H2N 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* 1H2* 2H2* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H8 1 C8 CONECT H1* 1 C1* CONECT 1H2N 1 N2 CONECT 2H2N 1 N2 CONECT H6 1 C6 CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT HA 1 O3* CONECT H2P 1 O2P END HET A1P 34 HETNAM A1P 9-{2-DEOXY-5-O-[HYDROXY(OXIDO)PHOSPHINO]-BETA-L- HETNAM 2 A1P ERYTHRO-PENTOFURANOSYL}-9H-PURIN-2-AMINE FORMUL A1P C10 H13 N5 O5 P1 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 1H38 2H38 CONECT C40 4 C38 C43 1H40 2H40 CONECT C43 4 C40 C46 1H43 2H43 CONECT C46 4 C43 C48 1H46 2H46 CONECT C48 4 C46 1H48 2H48 3H48 CONECT C33 3 C36 N29 H33 CONECT N29 2 C26 C33 CONECT N22 3 C23 C21 C24 CONECT C24 4 N22 C28 C27 H24 CONECT C28 4 C24 C32 1H28 2H28 CONECT C32 4 C28 N35 1H32 2H32 CONECT N35 3 C32 C37 C31 CONECT C37 4 N35 C39 1H37 2H37 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 1H31 2H31 CONECT C27 4 C24 C31 1H27 2H27 CONECT C21 4 N22 C20 1H21 2H21 CONECT C20 3 C21 C19 C18 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 C5 C6 CONECT C6 4 N3 C10 1H6 2H6 CONECT C10 4 C6 C13 1H10 2H10 CONECT C13 4 C10 C9 1H13 2H13 CONECT C9 4 C13 C5 1H9 2H9 CONECT C5 4 N3 C9 1H5 2H5 CONECT H30 1 C30 CONECT H34 1 C34 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 3H48 1 C48 CONECT H33 1 C33 CONECT H24 1 C24 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT H42 1 C42 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H44 1 C44 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H21 1 C21 CONECT 2H21 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H5 1 C5 CONECT 2H5 1 C5 END HET A1T 97 HETNAM A1T 5-PENTYL-N-{[4'-(PIPERIDIN-1-YLCARBONYL)BIPHENYL-4-YL] HETNAM 2 A1T METHYL}-N-[1-(PYRIDIN-2-YLMETHYL)PIPERIDIN-4-YL] HETNAM 3 A1T PYRIDINE-2-CARBOXAMIDE FORMUL A1T C41 H49 N5 O2 RESIDUE A23 39 CONECT PC 4 O1C O2C O3* O2* CONECT O1C 1 PC CONECT O2C 2 PC 2HOC CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H2* 1 C2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H2 1 C2 CONECT 2HOC 1 O2C CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P 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 1H1 CONECT O1 2 C1 C1' CONECT C2 4 C1 O2 C3 1H2 CONECT O2 2 C2 1HO2 CONECT C3 4 C2 O3 C4 1H3 CONECT O3 2 C3 1HO3 CONECT C4 4 C3 O4 C5 1H4 CONECT O4 2 C4 1HO4 CONECT C5 4 C4 O5 C6 1H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 1H6 2H6 CONECT O6 2 C6 1HO CONECT C1' 3 O1 C2' C6' CONECT C2' 3 C1' C3' 1H2' CONECT C3' 3 C2' C4' N1' CONECT C4' 3 C3' C5' 1H4' CONECT C5' 3 C4' C6' C7' CONECT C6' 3 C1' C5' 1H6' 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* 1HN2 CONECT O1* 2 C2* C6* CONECT C2* 4 O1* C3* 1H2* 2H2* CONECT C3* 4 C2* N4* 1H3* 2H3* CONECT N4* 3 C3* C5* C7* CONECT C5* 4 N4* C6* 1H5* 2H5* CONECT C6* 4 O1* C5* 1H6* 2H6* CONECT C7* 4 N4* C8* 1H7* 2H7* CONECT C8* 4 N2' C7* 1H8* 2H8* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT 1H3* 1 C3* CONECT 2H3* 1 C3* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 1H7* 1 C7* CONECT 2H7* 1 C7* CONECT 1H8* 1 C8* CONECT 2H8* 1 C8* CONECT 1HN2 1 N2' CONECT 1H4' 1 C4' CONECT 1H2' 1 C2' CONECT 1H6' 1 C6' CONECT 1H2 1 C2 CONECT 1HO2 1 O2 CONECT 1HO3 1 O3 CONECT 1H3 1 C3 CONECT 1H4 1 C4 CONECT 1HO4 1 O4 CONECT 1H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1HO 1 O6 CONECT 1H1 1 C1 END HET A24 59 HETSYN A24 BMSC-0011 HETNAM A24 (3-NITRO-5-(2-MORPHOLIN-4-YL-ETHYLAMINOCARBONYL) HETNAM 2 A24 PHENYL)-GALACTOPYRANOSIDE FORMUL A24 C19 H27 N3 O10 RESIDUE A26 30 CONECT C1 3 C2 C6 1H1 CONECT C2 3 C1 C3 1H2 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 1H4 CONECT C5 3 C4 C6 1H5 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 1HN1 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 1H21 2H21 3H21 CONECT O25 1 C16 CONECT N26 1 C18 CONECT 1H1 1 C1 CONECT 1H2 1 C2 CONECT 1H5 1 C5 CONECT 1H4 1 C4 CONECT 1HN1 1 N15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT HO20 1 O20 END HET A26 30 HETSYN A26 ANTIPROLIFERATIVE AGENT A771726 HETNAM A26 2-CYANO-3-HYDROXY-N-(4-TRIFLUOROMETHYL-PHENYL)- HETNAM 2 A26 BUTYRAMIDE FORMUL A26 C12 H11 N2 O2 F3 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 1H6 2H6 CONECT C4 3 C5 C7 C3 CONECT C7 3 C8 C4 H7 CONECT C3 4 C4 C2 N12 H3 CONECT C2 4 C3 C1 1H2 2H2 CONECT C1 4 C6 C2 1H1 2H1 CONECT N12 3 C3 C13 H12 CONECT C13 4 N12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 N23 1H22 2H22 CONECT N23 3 C22 C24 H23 CONECT C24 3 N23 C29 C25 CONECT C25 3 C24 C30 C26 CONECT C30 4 C25 C31 1H30 2H30 CONECT C26 3 C25 N27 C33 CONECT C33 4 C26 C32 1H33 2H33 CONECT C32 4 C33 C31 1H32 2H32 CONECT C31 4 C30 C32 1H31 2H31 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 H7 1 C7 CONECT H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H10 1 N10 CONECT H12 1 N12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H23 1 N23 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H30 1 C30 CONECT 2H30 1 C30 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- HETSYN 3 A2E DIAMINODECANE; (S)-TACRINE(10)-HUPYRIDONE HETNAM A2E (5S)-5-{[10-(1,2,3,4-TETRAHYDROACRIDIN-9-YLAMINO) HETNAM 2 A2E DECYL]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 H2 N2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 H4 O4 CONECT C5 4 C4 C6 H5 O CONECT C6 4 C5 O6 1H6 2H6 CONECT C7 3 C8 O7 N2 CONECT C8 4 C7 1H8 2H8 3H8 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 H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO6 1 O6 CONECT HN2 1 N2 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 END HET A2G 30 HETNAM A2G N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE FORMUL A2G C8 H15 N1 O6 RESIDUE A2L 47 CONECT O2* 22HO* C2* CONECT C2* 4 O2* H2* C1* C3* CONECT C1* 4 C2* H1* O4* N9 CONECT O4* 2 C1* C4* CONECT C4* 4 O4* H4* C5* C3* CONECT C5* 4 C4* 1H5* 2H5* O5* CONECT O5* 2 C5* P CONECT P 4 O5* O1P O3P O2P CONECT O1P 1 P CONECT O3P 2 P 3HOP CONECT O2P 2 P 2HOP CONECT C3* 4 C2* C4* H3* O3* CONECT O3* 2 C3* CA* CONECT CA* 4 O3* 1HA* 2HA* CB* CONECT CB* 4 CA* 1HB* 2HB* OC* CONECT OC* 2 CB* CD* CONECT CD* 4 OC* 1HD* 2HD* 3HD* CONECT N9 3 C1* C8 C4 CONECT C8 3 N9 H8 N7 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 H2 N1 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 1H6 2H6 CONECT 2HO* 1 O2* CONECT H2* 1 C2* CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT H3* 1 C3* CONECT 1HA* 1 CA* CONECT 2HA* 1 CA* CONECT 1HB* 1 CB* CONECT 2HB* 1 CB* CONECT 1HD* 1 CD* CONECT 2HD* 1 CD* CONECT 3HD* 1 CD* CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1H6 1 N6 CONECT 2H6 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 O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* CM* CONECT C1* 4 O4* C2* N9 H1* CONECT CM* 4 O2* 1HM* 2HM* 3HM* 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 1H6 2H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H2* 1 C2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT 1H6 1 N6 CONECT 2H6 1 N6 CONECT H2 1 C2 CONECT H3T 1 O3* CONECT 1HM* 1 CM* CONECT 2HM* 1 CM* CONECT 3HM* 1 CM* 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 2HOP CONECT O3P 2 P1 3HOP CONECT P2 4 O4P O5P O6P O5* CONECT O4P 1 P2 CONECT O5P 2 P2 5HOP CONECT O6P 2 P2 6HOP CONECT O5* 2 P2 C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 1H5* 1 C5* CONECT 2H5* 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 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H2 1 C2 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 5HOP 1 O5P CONECT 6HOP 1 O6P 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 C26 C27 CONECT C27 3 C23 C31 H27 CONECT C31 3 C27 C33 H31 CONECT C33 3 C31 C30 C35 CONECT C35 4 C33 C37 1H35 2H35 CONECT C37 4 C35 C39 1H37 2H37 CONECT C39 4 C37 C42 1H39 2H39 CONECT C42 4 C39 C43 1H42 2H42 CONECT C43 4 C42 1H43 2H43 3H43 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 1H25 2H25 CONECT C29 4 C25 N32 1H29 2H29 CONECT N32 3 C29 C34 C28 CONECT C34 4 N32 C36 1H34 2H34 CONECT C36 4 C34 C38 1H36 2H36 CONECT C38 4 C36 C40 C41 H38 CONECT C41 4 C38 1H41 2H41 3H41 CONECT C40 4 C38 1H40 2H40 3H40 CONECT C28 4 N32 C24 1H28 2H28 CONECT C24 4 C21 C28 1H24 2H24 CONECT C18 4 N19 C17 1H18 2H18 CONECT C17 3 C18 C16 C15 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 1H45 2H45 3H45 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 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 3H43 1 C43 CONECT H30 1 C30 CONECT H26 1 C26 CONECT H21 1 C21 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT H38 1 C38 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 1 C40 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H14 1 C14 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 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- HETNAM 2 A2T [METHYL(PYRIDIN-4-YL)AMINO]BENZYL}-4-PENTYLBENZAMIDE FORMUL A2T C35 H48 N4 O1 RESIDUE A32 62 CONECT C1 4 O1 C2 O5 1H1 CONECT O1 2 C1 C1' CONECT C2 4 C1 O2 C3 1H2 CONECT O2 2 C2 1HO2 CONECT C3 4 C2 O3 C4 1H3 CONECT O3 2 C3 1HO3 CONECT C4 4 C3 O4 C5 1H4 CONECT O4 2 C4 1HO4 CONECT C5 4 C4 O5 C6 1H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 1H6 2H6 CONECT O6 2 C6 1HO CONECT C1' 3 O1 C2' C6' CONECT C2' 3 C1' C3' 1H2' CONECT C3' 3 C2' C4' N1' CONECT C4' 3 C3' C5' 1H4' CONECT C5' 3 C4' C6' C7' CONECT C6' 3 C1' C5' 1H6' 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* 1HN2 CONECT O1* 2 C2* C6* CONECT C2* 4 O1* C3* 1H2* 2H2* CONECT C3* 4 C2* N4* 1H3* 2H3* CONECT N4* 3 C3* C5* C7* CONECT C5* 4 N4* C6* 1H5* 2H5* CONECT C6* 4 O1* C5* 1H6* 2H6* CONECT C7* 4 N4* C8* 1H7* 2H7* CONECT C8* 4 C7* C9* 1H8* 2H8* CONECT C9* 4 N2' C8* 1H9* 2H9* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT 1H3* 1 C3* CONECT 2H3* 1 C3* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 1H7* 1 C7* CONECT 2H7* 1 C7* CONECT 1H8* 1 C8* CONECT 2H8* 1 C8* CONECT 1HN2 1 N2' CONECT 1H4' 1 C4' CONECT 1H2' 1 C2' CONECT 1H6' 1 C6' CONECT 1H2 1 C2 CONECT 1HO2 1 O2 CONECT 1HO3 1 O3 CONECT 1H3 1 C3 CONECT 1H4 1 C4 CONECT 1HO4 1 O4 CONECT 1H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1HO 1 O6 CONECT 1H1 1 C1 CONECT 1H9* 1 C9* CONECT 2H9* 1 C9* END HET A32 62 HETSYN A32 BMSC-0010 HETNAM A32 (3-NITRO-5-(3-MORPHOLIN-4-YL-PROPYLAMINOCARBONYL) HETNAM 2 A32 PHENYL)-GALACTOPYRANOSIDE FORMUL A32 C20 H29 N3 O10 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 C1* C8 C4 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 N1 C5 N6 CONECT C11 4 N6 1H11 2H11 3H11 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 C3* C1* 1H2* 2H2* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H1* 1 C1* CONECT HA 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H8 1 C8 CONECT H6 1 N6 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H2 1 C2 CONECT H2P 1 O2P CONECT H3P 1 O3P 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 N3 N2 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT C8 3 N7 N9 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 1H6N 2H6N 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* 1H5* 2H5* CONECT C4* 4 C5* C3* O4* H4* CONECT O4* 2 C4* C1* CONECT C1* 4 N9 O4* C2* H1* CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* HA CONECT O3P 2 P H3P CONECT CH2 4 N2 1HH2 2HH2 3HH2 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT HA 1 O3* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H2 1 N2 CONECT 1H6N 1 N6 CONECT 2H6N 1 N6 CONECT H8 1 C8 CONECT 1HH2 1 CH2 CONECT 2HH2 1 CH2 CONECT 3HH2 1 CH2 CONECT H2P 1 O2P CONECT H3P 1 O3P 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 CL2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S CONECT C6 3 C C5 CL3 CONECT S 4 C5 O9 O 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 C17 CL1 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) HETNAM 2 A37 BENZENESULFONAMIDE FORMUL A37 C13 H7 N2 O3 CL3 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* 1H5* 2H5* 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* 1H2* 2H2* 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 1H6N 2H6N 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H1* 1 C1* CONECT HA 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H7 1 N7 CONECT 1H6N 1 N6 CONECT 2H6N 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* 1H5* 2H5* 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 1H6N 2H6N 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* 1HH3 2HH3 3HH3 CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H1* 1 C1* CONECT HA 1 O3* CONECT H2* 1 C2* CONECT 1HH3 1 CH3 CONECT 2HH3 1 CH3 CONECT 3HH3 1 CH3 CONECT H8 1 C8 CONECT 1H6N 1 N6 CONECT 2H6N 1 N6 CONECT H2 1 C2 CONECT H1P 1 O1P CONECT H3P 1 O3P 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 H8A N7A CONECT N9A 3 C8A C1* C4A 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 H2A N1A CONECT N1A 2 C2A C6A CONECT C6A 3 C5A N1A N6A CONECT N6A 3 C6A 1HN6 2HN6 CONECT P 4 O6* O1P O1 O2P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O6* 2 P C5* CONECT C5* 4 O6* C4* 1H5* 2H5* CONECT C4* 4 C5* O5* C3* H4* CONECT O5* 2 C4* C1* CONECT C3* 4 C4* O3* H3* C2* CONECT O3* 2 C3* H1 CONECT C2* 4 C3* 1H2* 2H2* C1* CONECT C1* 4 N9A O5* C2* H1* CONECT O1 2 P HO1 CONECT H1 1 O3* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT HO1 1 O1 CONECT H2P 1 O2P CONECT H8A 1 C8A CONECT H2A 1 C2A CONECT 1HN6 1 N6A CONECT 2HN6 1 N6A 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 31HAA 2HAA CAE CONECT CAE 3 CAA HAE CAG CONECT CAG 4 CAE HAG CAF NAB CONECT CAF 3 CAG OAD OAC CONECT OAD 1 CAF CONECT OAC 1 CAF CONECT NAB 4 CAG 1HAB 2HAB 3HAB CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT 1HAB 1 NAB CONECT 2HAB 1 NAB CONECT 3HAB 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 AP 4AO1 AO2 AO5* O3 CONECT AO1 1AP CONECT AO2 2AP 2HOA CONECT AO5* 2AP AC5* CONECT AC5* 4AO5* AC4* AH51 AH52 CONECT AC4* 4AC5* AO4* AC3* AH4* CONECT AO4* 2AC4* AC1* CONECT AC3* 4AC4* AO3* AC2* AH3* CONECT AO3* 2AC3* AHO3 CONECT AC2* 4AC3* AO2* AC1* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC1* 4AO4* AC2* AN9 AH1* CONECT AN9 3AC1* AC8 AC4 CONECT AC8 3AN9 AN7 AH8 CONECT AN7 2AC8 AC5 CONECT AC5 3AN7 AC6 AC4 CONECT AC6 3AC5 AN6 AN1 CONECT AN6 3AC6 AH61 AH62 CONECT AN1 2AC6 AC2 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN9 AC5 AN3 CONECT O3 2AP NP CONECT NP 4 O3 NO1 NO2 NO5* CONECT NO1 1NP CONECT NO2 1NP CONECT NO5* 2NP NC5* CONECT NC5* 4NO5* NC4* NH51 NH52 CONECT NC4* 4NC5* NO4* NC3* NH4* CONECT NO4* 2NC4* NC1* CONECT NC3* 4NC4* NO3* NC2* NH3* CONECT NO3* 2NC3* NHO3 CONECT NC2* 4NC3* NO2* NC1* NH2* CONECT NO2* 2NC2* NHO2 CONECT NC1* 4NO4* NC2* NN1 NH1* CONECT NN1 3NC1* NC2 NC6 CONECT NC2 3NN1 NC3 NH2 CONECT NC3 3NC2 NC7 NC4 CONECT NC7 3NC3 NO7 NC8 CONECT NO7 1NC7 CONECT NC8 4NC7 NH81 NH82 NH83 CONECT NC4 3NC3 NC5 NH4 CONECT NC5 3NC4 NC6 NH5 CONECT NC6 3NN1 NC5 NH6 CONECT 2HOA 1AO2 CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT AH4* 1AC4* CONECT AH3* 1AC3* CONECT AHO3 1AO3* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH1* 1AC1* CONECT AH8 1AC8 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH2 1AC2 CONECT NH51 1NC5* CONECT NH52 1NC5* CONECT NH4* 1NC4* CONECT NH3* 1NC3* CONECT NHO3 1NO3* CONECT NH2* 1NC2* CONECT NHO2 1NO2* CONECT NH1* 1NC1* CONECT NH2 1NC2 CONECT NH81 1NC8 CONECT NH82 1NC8 CONECT NH83 1NC8 CONECT NH4 1NC4 CONECT NH5 1NC5 CONECT NH6 1NC6 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 1HC1 2HC1 CONECT C2 4 C1 N3 1HC2 2HC2 CONECT N3 3 C2 C4 C14 CONECT C4 4 N3 C5 1HC4 2HC4 CONECT C5 4 C1 C4 1HC5 2HC5 CONECT C14 3 N3 C15 O18 CONECT C15 4 C14 C16 N19 H15 CONECT C16 4 C15 C17 C26 H16 CONECT C17 4 C16 1H17 2H17 3H17 CONECT O18 1 C14 CONECT N19 3 C15 1H19 2H19 CONECT C26 4 C16 1H26 2H26 3H26 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT H16 1 C16 CONECT H15 1 C15 CONECT 1H19 1 N19 CONECT 2H19 1 N19 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 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 2HOP CONECT O3P 2 P1 3HOP CONECT P2 4 O4P O5P O6P O5* CONECT O4P 1 P2 CONECT O5P 2 P2 5HOP CONECT O6P 2 P2 6HOP CONECT O5* 2 P2 C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT *HO2 1 O2* CONECT H2* 1 C2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H2 1 C2 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 5HOP 1 O5P CONECT 6HOP 1 O6P END HET A3P 42 HETNAM A3P ADENOSINE-3'-5'-DIPHOSPHATE FORMUL A3P C10 H15 N5 O10 P2 RESIDUE A3S 44 CONECT O5' 2 H5' C5' CONECT C5' 4 O5' 1H5' 2H5' C4' CONECT C4' 4 C5' H4' O4' C3' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' H1' N9 C2' CONECT N9 3 C1' C8 C4 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 H2 N1 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 1HN6 2HN6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' H2' O2' C3' CONECT O2' 2 C2' H1 CONECT C3' 4 C4' C2' H3' N8 CONECT N8 3 C3' HN8 C CONECT N 3 CA 1HN 2HN CONECT CA 4 N C HA CB CONECT CB 4 CA 1HB 2HB OG CONECT OG 2 CB HOG CONECT C 3 N8 CA O CONECT O 1 C CONECT H5' 1 O5' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT HN8 1 N8 CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 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 N3 N2 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT C8 3 N7 N9 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 1H6N 2H6N 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* 1H5* 2H5* CONECT C4* 4 C5* C3* O4* H4* CONECT O4* 2 C4* C1* CONECT C1* 4 N9 O4* C2* H1* CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* HA CONECT O3P 2 P H3P CONECT CH2 4 N2 1HH2 2HH2 3HH2 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT HA 1 O3* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H2 1 N2 CONECT 1H6N 1 N6 CONECT 2H6N 1 N6 CONECT H8 1 C8 CONECT 1HH2 1 CH2 CONECT 2HH2 1 CH2 CONECT 3HH2 1 CH2 CONECT H2P 1 O2P CONECT H3P 1 O3P 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 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 S7 C5 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 C20 C15 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 1H20 2H20 3H20 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT H13 1 C13 CONECT H12 1 C12 CONECT HN8 1 N8 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H15 1 C15 CONECT H18 1 O18 END HET A41 33 HETNAM A41 5-METHYL-2-[(PHENYLSULFONYL)AMINO]BENZOIC ACID FORMUL A41 C14 H13 N1 O4 S1 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* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* N H3* CONECT C2* 4 C3* C1* 1H2* 2H2* 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 1H6N 2H6N 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* 1HN 2HN CONECT H1P 1 O1P CONECT H3P 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT 1HN 1 N CONECT 2HN 1 N CONECT H8 1 C8 CONECT 1H6N 1 N6 CONECT 2H6N 1 N6 CONECT H2 1 C2 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* 1H5* 2H5* 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 1H6N 2H6N 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 1HA* 2HA* CONECT C13 4 OC* 1H13 2H13 3H13 CONECT OC* 2 C13 C15 CONECT C15 4 CA* OC* 1H15 2H15 CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H1* 1 C1* CONECT HA 1 O3* CONECT H2* 1 C2* CONECT 1HA* 1 CA* CONECT 2HA* 1 CA* CONECT H8 1 C8 CONECT 1H6N 1 N6 CONECT 2H6N 1 N6 CONECT H2 1 C2 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT H1P 1 O1P CONECT H2P 1 O2P 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 1HN1 2HN1 CONECT C2 3 N1 N11 N3 CONECT N3 2 C2 C4 CONECT C4 3 N3 O5 C6 CONECT O5 2 C4 HO5 CONECT C6 3 C4 C10 N7 CONECT N7 2 C6 N8 CONECT N8 3 N7 C12 N9 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 C18 C17 CONECT C17 3 C12 C16 H17 CONECT C18 3 C16 O19 O20 CONECT O19 2 C18 H19 CONECT O20 1 C18 CONECT H19 1 O19 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H17 1 C17 CONECT HO5 1 O5 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 END HET A45 28 HETNAM A45 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN- HETNAM 2 A45 2-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* 1H5* 2H5* 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* 1H2* 2H2* 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 1H1C 2H1C 3H1C CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H1* 1 C1* CONECT HA 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H8 1 C8 CONECT H6 1 N6 CONECT H2 1 C2 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 3H1C 1 C1 CONECT H2P 1 O2P CONECT H1P 1 O1P END HET A47 40 HETNAM A47 N6-METHOXY ADENOSINE 5'-MONOPHOSPHATE FORMUL A47 C11 H16 N5 O7 P1 RESIDUE A4C 102 CONECT OD1 1 CD1 CONECT CD1 3 OD1 C4 ND1 CONECT ND1 3 CD1 CD2 HND1 CONECT CD2 4 ND1 CD3 1HD2 2HD2 CONECT CD3 4 CD2 ND2 1HD3 2HD3 CONECT ND2 3 CD3 CD8 CD7 CONECT CD8 4 ND2 1HD8 2HD8 3HD8 CONECT CD7 4 ND2 1HD7 2HD7 3HD7 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 C13 C5 CONECT C5 3 C14 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C13 3 C14 C9 C8 CONECT C8 3 C7 C13 H8 CONECT C9 3 C11 C13 N9 CONECT N9 3 C9 CX1 HN9 CONECT CX1 4 N9 CX2 1HX1 2HX1 CONECT CX2 4 CX1 CX3 1HX2 2HX2 CONECT CX3 4 CX2 CX6 1HX3 2HX3 CONECT OD2 1 CD4 CONECT CD4 3 OD2 ND3 C25 CONECT ND3 3 CD4 CD5 HND3 CONECT CD5 4 ND3 CD6 1HD5 2HD5 CONECT CD6 4 CD5 ND4 1HD6 2HD6 CONECT ND4 3 CD6 CD9 CD0 CONECT CD0 4 ND4 1HD0 2HD0 3HD0 CONECT CD9 4 ND4 1HD9 2HD9 3HD9 CONECT C25 3 CD4 C27 C26 CONECT C26 3 C25 C15 H26 CONECT C15 3 C26 C17 H15 CONECT C27 3 C25 N12 C16 CONECT C16 3 C27 C24 C17 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 1HX4 2HX4 CONECT CX5 4 CX4 CX6 1HX5 2HX5 CONECT CX6 4 CX3 CX5 1HX6 2HX6 CONECT HND1 1 ND1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 1HD3 1 CD3 CONECT 2HD3 1 CD3 CONECT 1HD8 1 CD8 CONECT 2HD8 1 CD8 CONECT 3HD8 1 CD8 CONECT 1HD7 1 CD7 CONECT 2HD7 1 CD7 CONECT 3HD7 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 1HX1 1 CX1 CONECT 2HX1 1 CX1 CONECT 1HX2 1 CX2 CONECT 2HX2 1 CX2 CONECT 1HX3 1 CX3 CONECT 2HX3 1 CX3 CONECT HND3 1 ND3 CONECT 1HD5 1 CD5 CONECT 2HD5 1 CD5 CONECT 1HD6 1 CD6 CONECT 2HD6 1 CD6 CONECT 1HD0 1 CD0 CONECT 2HD0 1 CD0 CONECT 3HD0 1 CD0 CONECT 1HD9 1 CD9 CONECT 2HD9 1 CD9 CONECT 3HD9 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 1HX4 1 CX4 CONECT 2HX4 1 CX4 CONECT 1HX5 1 CX5 CONECT 2HX5 1 CX5 CONECT 1HX6 1 CX6 CONECT 2HX6 1 CX6 END HET A4C 102 HETNAM A4C 9,9'-(HEXANE-1,6-DIYLDIIMINO)BIS{N-[2-(DIMETHYLAMINO) HETNAM 2 A4C ETHYL]ACRIDINE-4-CARBOXAMIDE} FORMUL A4C C42 H50 N8 O2 RESIDUE A4L 133 CONECT O27 1 C26 CONECT C26 3 O27 N25 C28 CONECT C28 4 C26 1H28 2H28 3H28 CONECT N25 3 C26 C23 H1 CONECT C23 4 N25 C24 H23 C22 CONECT C24 3 C23 N5 O4 CONECT C22 4 C23 1H22 2H22 C21 CONECT C21 4 C22 1H21 2H21 C20 CONECT C20 4 C21 1H20 2H20 C19 CONECT C19 4 C20 1H19 2H19 N18 CONECT N18 3 C19 H18 C10 CONECT C10 3 N18 C9 C5 CONECT C5 3 C10 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 CL15 CONECT CL15 1 C2 CONECT C9 3 C10 C14 C8 CONECT C14 3 C9 H14 C13 CONECT C13 3 C14 O16 C12 CONECT O16 2 C13 C17 CONECT C17 4 O16 1H17 2H17 3H17 CONECT C12 3 C13 H12 C11 CONECT C11 3 C12 H11 C8 CONECT C8 3 C9 C11 N7 CONECT N7 3 C8 HN7 C6 CONECT C6 3 C5 N7 C1 CONECT C1 3 C2 C6 H2 CONECT N1 31HN1 2HN1 C7 CONECT C7 4 N1 1H7 2H7 C15 CONECT C15 4 C7 1H15 2H15 C16 CONECT C16 4 C15 1H16 2H16 C18 CONECT C18 4 C16 1H18 2H18 C25 CONECT C25 4 C18 H25 N2 C46 CONECT N2 2 C25 N3 CONECT N3 2 N2 C27 CONECT C27 4 N3 H27 C29 C42 CONECT C29 3 C27 O1 N4 CONECT O1 1 C29 CONECT N4 2 C29 C30 CONECT C30 4 N4 H30 C31 C38 CONECT C31 3 C30 O2 C32 CONECT O2 1 C31 CONECT C32 3 C31 O3 C33 CONECT O3 1 C32 CONECT C33 4 C32 H33 N5 C34 CONECT N5 2 C24 C33 CONECT O4 1 C24 CONECT C34 4 C33 1H34 2H34 C35 CONECT C35 4 C34 1H35 2H35 C36 CONECT C36 4 C35 1H36 2H36 C37 CONECT C37 4 C36 1H37 2H37 N6 CONECT N6 3 C37 1HN6 2HN6 CONECT C38 4 C30 1H38 2H38 C39 CONECT C39 4 C38 1H39 2H39 C40 CONECT C40 4 C39 1H40 2H40 C41 CONECT C41 4 C40 1H41 2H41 N8 CONECT N8 3 C41 1HN8 2HN8 CONECT C42 4 C27 1H42 2H42 C43 CONECT C43 4 C42 1H43 2H43 C44 CONECT C44 4 C43 1H44 2H44 C45 CONECT C45 4 C44 1H45 2H45 N9 CONECT N9 3 C45 1HN9 2HN9 CONECT C46 2 C25 O5 CONECT O5 1 C46 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H33 1 C33 CONECT H23 1 C23 CONECT H1 1 N25 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H18 1 N18 CONECT H14 1 C14 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT H12 1 C12 CONECT H11 1 C11 CONECT HN7 1 N7 CONECT H2 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1HN8 1 N8 CONECT 2HN8 1 N8 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1HN9 1 N9 CONECT 2HN9 1 N9 END HET A4L 133 HETNAM A4L 9-[(5-(ACETYLAMINO)-6-{[(1S,4R)-8-AMINO-4-[((2R)-6- HETNAM 2 A4L AMINO-2-{2-[(1S)-5-AMINO-1-FORMYLPENTYL]HYDRAZINO} HETNAM 3 A4L HEXANOYL)AMINO]-1-(4-AMINOBUTYL)-2,3-DIOXOOCTYL]AMINO} HETNAM 4 A4L -6-OXOHEXYL)AMINO]-6-CHLORO-2-METHOXYACRIDINIUM FORMUL A4L C46 H68 N11 O7 CL1 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 1H6R 2H6R 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* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C1R C4* CONECT C3* 4 C4* O3* C2* H3* CONECT O3* 2 C3* 3HO* CONECT C2* 4 C1R C3* O2* H2* CONECT O2* 2 C2* 2HO* CONECT PA 4 O5* O1A O2A O3A CONECT O1A 2 PA 1HOA CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB 1HOB CONECT O2B 1 PB CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 2 PG 1HOG CONECT O2G 1 PG CONECT O3G 2 PG PD CONECT PD 4 O3G O1D O2D O3D CONECT O1D 2 PD 1HOD CONECT O2D 1 PD CONECT O3D 2 PD C6A CONECT N1 2 C2 C9 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 1HN2 2HN2 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 1H6A 2H6A CONECT C7 4 C6 N8 1H7 2H7 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N1 N8 C10 CONECT C10 3 C4 N5 C9 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN3 1 N3 CONECT HN8 1 N8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H6A 1 C6A CONECT 2H6A 1 C6A CONECT 1HOD 1 O1D CONECT 1HOG 1 O1G CONECT 1HOB 1 O1B CONECT 1HOA 1 O1A CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 3HO* 1 O3* CONECT 2HO* 1 O2* CONECT H2* 1 C2* CONECT H1R 1 C1R CONECT H8R 1 C8R CONECT H2R 1 C2R CONECT 1H6R 1 N6R CONECT 2H6R 1 N6R END HET A4P 72 HETNAM A4P 6-(ADENOSINE TETRAPHOSPHATE-METHYL)-7,8-DIHYDROPTERIN FORMUL A4P C17 H24 N10 O17 P4 RESIDUE A5A 47 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA 1HB 2HB 3HB 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* 1H5* 2H5* 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* 2HO* 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 1H6 2H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H2 1 C2 CONECT H8 1 C8 CONECT 1H6 1 N6 CONECT 2H6 1 N6 CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HO* 1 O2* CONECT H3T 1 O3* CONECT H3S 1 N3S CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 3HB 1 CB CONECT H 1 N CONECT HN2 1 N 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 O5* O1P O3P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* H4* O4* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* H1* N1 C2* CONECT N1 3 C1* C6 C2 CONECT C6 3 N1 H6 C5 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT N4 3 C4 1H4 2H4 CONECT C5 3 C6 C4 H5 CONECT C2* 4 C1* C3* H2* N2* CONECT N2* 3 C2* 1NH* 2NH* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H3T CONECT O3P 2 P 3HOP CONECT H3T 1 O3* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H6 1 C6 CONECT H5 1 C5 CONECT 1H4 1 N4 CONECT 2H4 1 N4 CONECT H2* 1 C2* CONECT 1NH* 1 N2* CONECT 2NH* 1 N2* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P 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 2HOP CONECT O3P 2 P 3HOP CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO4 1 O4 CONECT HC4 1 C4 CONECT HO3 1 O3 CONECT HC3 1 C3 CONECT HO2 1 O2 CONECT HC2 1 C2 CONECT HO1 1 O1 END HET A5P 27 HETNAM A5P ARABINOSE-5-PHOSPHATE FORMUL A5P C5 H13 O8 P1 RESIDUE A66 50 CONECT C8' 4 C7' N9 1H8' 2H8' CONECT C7' 3 C8' N4' O7' CONECT O7' 1 C7' CONECT C5' 4 N4' C' 1H5' CB 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' 1H3' 2H3' CONECT C2' 4 C3' N1' 1H2' 2H2' CONECT N1' 3 C2' 1H1' 2H1' 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 1HN6 2HN6 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 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG CE 1HD 2HD CONECT CE 4 CD NZ 1HE 2HE CONECT NZ 3 CE 1HZ 2HZ CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 1HZ 1 NZ CONECT 2HZ 1 NZ CONECT 1H1' 1 N1' CONECT 2H1' 1 N1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT HXT 1 OXT CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H5' 1 C5' CONECT 1H8' 1 C8' CONECT 2H8' 1 C8' CONECT H8 1 C8 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H2 1 C2 END HET A66 50 HETNAM A66 2-AMINOETHYLLYSINE-CARBONYLMETHYLENE-ADENINE FORMUL A66 C15 H24 N8 O3 RESIDUE A70 123 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT O4 1 C36 CONECT O5 2 C35 HO5 CONECT N6 3 C27 C32 HN6 CONECT C7 4 C30 C32 1H7 2H7 CONECT C8 3 N2 N3 O1 CONECT C9 4 C10 N4 1H9 2H9 CONECT C10 4 C9 N3 1H10 2H10 CONECT C11 4 N3 C15 1H11 2H11 CONECT C12 4 C13 1H12 2H12 3H12 CONECT C13 4 C12 C14 C33 H13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C11 N4 1H15 2H15 CONECT C16 4 N4 1H16 2H16 3H16 CONECT C19 4 C18 N5 1H19 2H19 CONECT C20 3 C17 N5 O3 CONECT C21 4 C17 C42 1H21 2H21 CONECT C22 4 C23 C26 1H22 2H22 CONECT C24 4 C23 C27 N5 H24 CONECT C27 3 N6 C24 O2 CONECT C30 4 C7 C29 C31 H30 CONECT C31 4 C30 C5 1H31 2H31 CONECT C32 4 N6 C7 C35 H32 CONECT C33 4 C13 C34 C36 H33 CONECT C34 4 C33 C35 1H34 2H34 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 1H18 2H18 CONECT N5 3 C19 C20 C24 CONECT O3 1 C20 CONECT C23 4 C22 C24 1H23 2H23 CONECT C25 4 C26 1H25 2H25 3H25 CONECT C26 4 C22 C25 1H26 2H26 CONECT O2 1 C27 CONECT C28 4 C6 C29 1H28 2H28 CONECT C29 4 C30 C28 1H29 2H29 CONECT C5 4 C31 C6 1H5 2H5 CONECT C6 4 C28 C5 1H6 2H6 CONECT C36 3 O4 C33 N1 CONECT N1 3 C36 C4 HN1 CONECT C4 4 C3 N1 1H4 2H4 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 HN6 1 N6 CONECT HO5 1 O5 CONECT HN1 1 N1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H24 1 C24 CONECT H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT H35 1 C35 CONECT H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H4 1 C4 CONECT 2H4 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- HETNAM 2 A70 CARBONYL)2-KETOPIPERAZIN-1-YL]-HEXANOIC ACID AMIDE OF HETNAM 3 A70 (2R,4S,5S)-5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISO- HETNAM 4 A70 PROPYLHEXANOYL N-(N-AMIDE) FORMUL A70 C42 H70 N6 O5 RESIDUE A71 37 CONECT N1 31HN1 2HN1 C2 CONECT C2 4 N1 1H2 2H2 C3 CONECT C3 4 C2 1H3 2H3 C4 CONECT C4 4 C3 1H4 2H4 C5 CONECT C5 4 C4 1H5 2H5 C6 CONECT C6 4 C5 1H6 2H6 C7 CONECT C7 4 C6 1H7 2H7 N8 CONECT N8 4 C7 1HN8 2HN8 PT CONECT N9 4PT 1HN9 2HN9 3HN9 CONECT N10 4PT 1H10 2H10 3H10 CONECT PT 4 N8 N9 N10 N11 CONECT N11 4PT 1H11 2H11 3H11 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1HN8 1 N8 CONECT 2HN8 1 N8 CONECT 1HN9 1 N9 CONECT 2HN9 1 N9 CONECT 3HN9 1 N9 CONECT 1H10 1 N10 CONECT 2H10 1 N10 CONECT 3H10 1 N10 CONECT 1H11 1 N11 CONECT 2H11 1 N11 CONECT 3H11 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 41H12 2H12 3H12 C13 CONECT C13 4 C12 1H13 2H13 C14 CONECT C14 4 C13 1H14 2H14 C15 CONECT C15 4 C14 1H15 2H15 C16 CONECT C16 4 C15 1H16 2H16 C17 CONECT C17 4 C16 1H17 2H17 N18 CONECT N18 4 C17 1H18 2H18 PT CONECT N19 4PT 1H19 2H19 3H19 CONECT N20 4PT 1H20 2H20 3H20 CONECT PT 4 N18 N19 N20 N21 CONECT N21 4PT 1H21 2H21 C22 CONECT C22 4 N21 1H22 2H22 C23 CONECT C23 4 C22 1H23 2H23 C24 CONECT C24 4 C23 1H24 2H24 C25 CONECT C25 4 C24 1H25 2H25 C26 CONECT C26 4 C25 1H26 2H26 C27 CONECT C27 4 C26 1H27 2H27 3H27 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 N18 CONECT 2H18 1 N18 CONECT 1H19 1 N19 CONECT 2H19 1 N19 CONECT 3H19 1 N19 CONECT 1H20 1 N20 CONECT 2H20 1 N20 CONECT 3H20 1 N20 CONECT 1H21 1 N21 CONECT 2H21 1 N21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 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 C5 C1 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 O2 O1 N CONECT O1 1 S CONECT O2 1 S CONECT N 3 S C6 HN CONECT C6 3 N O3 N1 CONECT N1 2 C6 C7 CONECT C7 3 N1 C12 C8 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 1H13 2H13 3H13 CONECT C14 3 C18 C15 H14 CONECT C15 3 C14 O5 N2 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 1H19 2H19 3H19 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 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 END HET A74 46 HETNAM A74 2,5-DICHLORO-N-[5-METHOXY-7-(6-METHOXYPYRIDIN-3-YL)-1, HETNAM 2 A74 3-BENZOXAZOL-2-YL]BENZENESULFONAMIDE FORMUL A74 C20 H15 N3 O5 CL2 S1 RESIDUE A75 40 CONECT C1 4 C2 C6 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 3 C2 C7 C4 CONECT C4 3 C3 C5 C10 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C1 C5 1H6 2H6 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 O17 O18 C16 CONECT C16 3 S15 C23 C19 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 H12 1 O12 CONECT H8 1 C8 CONECT H7 1 C7 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H14 1 N14 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 END HET A75 40 HETNAM A75 2-[(PHENYLSULFONYL)AMINO]-5,6,7,8- HETNAM 2 A75 TETRAHYDRONAPHTHALENE-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 H1 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 CONECT H10 1 C2 CONECT H11 1 C2 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 END HET A76 116 HETNAM A76 N-{1-BENZYL-(2R,3R)-2,3-DIHYDROXY-4-[3-METHYL-2-(3- HETNAM 2 A76 METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5- HETNAM 3 A76 PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2- HETNAM 4 A76 YLMETHYL-UREIDO)-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 H1 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 CONECT H10 1 C2 CONECT H11 1 C2 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 END HET A77 116 HETNAM A77 N-{1-BENZYL-(2R,3S)-2,3-DIHYDROXY-4-[3-METHYL-2-(3- HETNAM 2 A77 METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5- HETNAM 3 A77 PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2- HETNAM 4 A77 YLMETHYL-UREIDO)-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 H1 H10 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 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 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 END HET A78 117 HETNAM A78 N-{1-BENZYL-3-HYDROXY-4-[3-METHYL-2-(3-METHYL-3- HETNAM 2 A78 PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL- HETNAM 3 A78 PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL- HETNAM 4 A78 UREIDO)-BUTYRAMIDE 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 H1 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 CONECT H10 1 C2 CONECT H11 1 C2 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 END HET A79 116 HETNAM A79 N-{1-BENZYL-(2S,3S)-2,3-DIHYDROXY-4-[3-METHYL-2-(3- HETNAM 2 A79 METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5- HETNAM 3 A79 PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2- HETNAM 4 A79 YLMETHYL-UREIDO)-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 1H20 2H20 3H20 CONECT C21 4 C1 1H21 2H21 3H21 CONECT C22 4 C4 1H22 2H22 3H22 CONECT C23 4 C4 1H23 2H23 3H23 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 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT H25 1 O25 END HET A80 49 HETNAM A80 N-(5,5,8,8-TETRAMETHYL-5,8-DIHYDRO-NAPHTHALEN-2-YL)- HETNAM 2 A80 TEREPHTHALAMIC ACID FORMUL A80 C22 H23 N1 O3 RESIDUE A83 99 CONECT C 3 N C25 O CONECT O 1 C CONECT N 3 C C1 HN CONECT C1 4 N C2 1H1 2H1 CONECT C2 3 C1 C3 N3 CONECT C3 3 C2 N1 H3 CONECT N1 3 C3 C4 N2 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 1H6 2H6 CONECT N4 3 C6 C7 S CONECT C7 4 N4 C8 1H7 2H7 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 1H9 2H9 3H9 CONECT C10 4 C8 1H10 2H10 3H10 CONECT S 4 N4 C11 O1 O2 CONECT O1 1 S CONECT O2 1 S CONECT C11 3 S C16 C12 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 1H17 2H17 3H17 CONECT C18 4 C4 C19 1H18 2H18 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 C30 C26 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 1H31 2H31 CONECT N5 3 C31 C45 HN5 CONECT C45 3 N5 O47 O46 CONECT O46 1 C45 CONECT O47 2 C45 C48 CONECT C48 4 O47 C49 C50 C51 CONECT C49 4 C48 1H49 2H49 3H49 CONECT C50 4 C48 1H50 2H50 3H50 CONECT C51 4 C48 1H51 2H51 3H51 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H13 1 C13 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H5 1 C5 CONECT HO4 1 O4 CONECT H4 1 C4 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H3 1 C3 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT HN 1 N CONECT H30 1 C30 CONECT H29 1 C29 CONECT H27 1 C27 CONECT H26 1 C26 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT HN5 1 N5 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 3H49 1 C49 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT 3H50 1 C50 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 3H51 1 C51 END HET A83 99 HETNAM A83 TERT-BUTYL 4-[({[1-((1S,2R)-1-BENZYL-2-HYDROXY-3-{ HETNAM 2 A83 ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL)-1H-1, HETNAM 3 A83 2,3-TRIAZOL-4-YL]METHYL}AMINO)CARBONYL]BENZYLCARBAMATE FORMUL A83 C37 H48 N6 O7 S1 RESIDUE A84 55 CONECT C1 4 C2 C6 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 3 C2 C7 C4 CONECT C4 3 C3 C5 C10 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C1 C5 1H6 2H6 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N14 C10 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 C18 O16 O17 CONECT O16 1 S15 CONECT O17 1 S15 CONECT C18 3 S15 C23 C19 CONECT C19 3 C18 C25 C20 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 F24 C22 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 1H27 2H27 CONECT N28 3 C27 C29 C30 CONECT C29 4 N28 1H29 2H29 3H29 CONECT C30 4 N28 1H30 2H30 3H30 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H14 1 N14 CONECT H8 1 C8 CONECT H7 1 C7 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H13 1 O13 END HET A84 55 HETNAM A84 2-[({2-[(1Z)-3-(DIMETHYLAMINO)PROP-1-ENYL]-4- HETNAM 2 A84 FLUOROPHENYL}SULFONYL)AMINO]-5,6,7,8- HETNAM 3 A84 TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID FORMUL A84 C22 H25 N2 O4 F1 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 C49 F1 F2 CONECT F1 1 C46 CONECT F2 1 C46 CONECT C49 4 C46 C51 O47 O48 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 H1 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 CONECT H10 1 C2 CONECT H11 1 C2 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 END HET A85 116 HETNAM A85 N-{1-BENZYL-2,2-DIFLUORO-3,3-DIHYDROXY-4-[3-METHYL-2- HETNAM 2 A85 (3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]- HETNAM 3 A85 5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2- HETNAM 4 A85 YLMETHYL-UREIDO)-BUTYRAMIDE FORMUL A85 C44 H56 N8 O6 F2 RESIDUE A88 80 CONECT N1 3 N2 C7 C8 CONECT N2 3 N1 C3 C32 CONECT C3 3 N2 N4 O3 CONECT O3 1 C3 CONECT N4 3 C3 C5 C22 CONECT C5 4 N4 C6 C15 H5 CONECT C6 4 C5 C7 O6 H6 CONECT O6 2 C6 HO6 CONECT C7 4 N1 C6 1H7 2H7 CONECT C8 4 N1 C9 1H8 2H8 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 1H15 2H15 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 1H22 2H22 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 1H31 2H31 3H31 CONECT C32 4 N2 C33 1H32 2H32 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 1H41 2H41 3H41 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HO9 1 O29 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H38 1 C38 CONECT HO3 1 O39 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 END HET A88 80 HETSYN A88 A-98881 HETNAM A88 (5R,6R)-2,4-BIS-(4-HYDROXY-3-METHOXYBENZYL)-1,5- HETNAM 2 A88 DIBENZYL-3-OXO-6-HYDROXY-1,2,4-TRIAZACYCLOHEPTANE FORMUL A88 C34 H37 N3 O6 RESIDUE A8B 72 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 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 3 N1 C9 C13 CONECT N15 3 C8 C16 H15 CONECT C16 4 N15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 N24 1H23 2H23 CONECT N24 3 C23 C25 H24 CONECT C25 3 N24 C26 C34 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 N32 CONECT N32 3 C31 C33 H32 CONECT C33 3 N32 C34 H33 CONECT C34 3 C25 C33 H34 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H15 1 N15 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H24 1 N24 CONECT H34 1 C34 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H33 1 C33 CONECT H32 1 N32 CONECT H1 1 N1 END HET A8B 72 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 H38 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 1H10 CONECT N11 3 C7 C17 H11 CONECT C13 4 C8 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C9 C15 1H16 2H16 CONECT C17 4 N11 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 N25 1H24 2H24 CONECT N25 4 C24 1H25 2H25 3H25 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H11 1 N11 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 N25 CONECT 2H25 1 N25 CONECT 3H25 1 N25 CONECT 1H10 1 N10 END HET A8N 57 HETSYN A8N (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10- HETSYN 2 A8N HEXAHYDROACRIDINIUM HETNAM A8N N-9-(1',2',3',4'-TETRAHYDROACRIDINYL)-1,8-DIAMINOOCTANE FORMUL A8N C21 H33 N3 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 1H26 2H26 CONECT O27 1 C1 CONECT C28 4 C2 C29 C30 H28 CONECT C29 4 C28 1H29 2H29 3H29 CONECT C30 4 C28 1H30 2H30 3H30 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 1H36 2H36 CONECT C37 3 C36 C38 C43 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C42 O41 CONECT O41 2 C40 H41 CONECT C42 3 C40 C43 H42 CONECT C43 3 C37 C42 H43 CONECT C44 4 N6 1H44 2H44 3H44 CONECT C45 4 C8 C46 1H45 2H45 CONECT C46 4 C45 C47 C48 H46 CONECT C47 4 C46 1H47 2H47 3H47 CONECT C48 4 C46 1H48 2H48 3H48 CONECT C49 4 C11 C50 1H49 2H49 CONECT C50 4 C49 C51 1H50 2H50 CONECT C51 4 N9 C50 O52 H51 CONECT O52 2 C51 H52 CONECT C53 4 C14 C54 1H53 2H53 CONECT C54 4 C53 C55 1H54 2H54 CONECT C55 4 C54 N56 1H55 2H55 CONECT N56 3 C55 C57 H56 CONECT C57 3 N56 N58 N59 CONECT N58 3 C57 1H58 2H58 CONECT N59 2 C57 H59 CONECT C60 4 C18 1H60 2H60 3H60 CONECT O61 1 C21 CONECT C62 4 C22 C63 1H62 2H62 CONECT C63 4 C62 C64 C65 H63 CONECT C64 4 C63 1H64 2H64 3H64 CONECT C65 4 C63 1H65 2H65 3H65 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 1H26 1 C26 CONECT 2H26 1 C26 CONECT H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H41 1 O41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT H46 1 C46 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 3H47 1 C47 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 3H48 1 C48 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT H51 1 C51 CONECT H52 1 O52 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 1H54 1 C54 CONECT 2H54 1 C54 CONECT 1H55 1 C55 CONECT 2H55 1 C55 CONECT H56 1 N56 CONECT 1H58 1 N58 CONECT 2H58 1 N58 CONECT H59 1 N59 CONECT 1H60 1 C60 CONECT 2H60 1 C60 CONECT 3H60 1 C60 CONECT 1H62 1 C62 CONECT 2H62 1 C62 CONECT H63 1 C63 CONECT 1H64 1 C64 CONECT 2H64 1 C64 CONECT 3H64 1 C64 CONECT 1H65 1 C65 CONECT 2H65 1 C65 CONECT 3H65 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- HETNAM 2 A9A METHYLTYROSYL-LEUCYL)-3-(ARGINYLANYLAMINO)-6-HYDROXY- HETNAM 3 A9A 2-PIPERIDONE FORMUL A9A C45 H72 N10 O16 S1 RESIDUE AA1 29 CONECT N3 3 N6 1H3N 2H3N CONECT C4 3 O5 N6 C11 CONECT O5 1 C4 CONECT N6 3 N3 C4 C7 CONECT C7 4 N6 C8 1H7C 2H7C CONECT C8 3 C7 O9 O10 CONECT O9 1 C8 CONECT O10 2 C8 H10 CONECT C11 4 C4 C12 1H11 2H11 CONECT C12 4 C11 C15 1H12 2H12 CONECT C15 3 C12 O16 O17 CONECT O16 1 C15 CONECT O17 2 C15 C18 CONECT C18 4 O17 C19 1H18 2H18 CONECT C19 4 C18 1H19 2H19 3H19 CONECT 1H3N 1 N3 CONECT 2H3N 1 N3 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT H10 1 O10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 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 1H22 2H22 3H22 CONECT C23 4 C21 1H23 2H23 3H23 CONECT N24 3 C21 1H24 2H24 CONECT C25 4 C16 C26 1H25 2H25 CONECT C26 4 C25 N27 1H26 2H26 CONECT N27 3 C26 C28 C32 CONECT C28 4 N27 C29 1H28 2H28 CONECT C29 4 C28 O30 1H29 2H29 CONECT O30 2 C29 C31 CONECT C31 4 O30 C32 1H31 2H31 CONECT C32 4 N27 C31 1H32 2H32 CONECT H6 1 C6 CONECT H19 1 N19 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H15 1 C15 CONECT H17 1 C17 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H24 1 N24 CONECT 2H24 1 N24 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H31 1 C31 CONECT 2H31 1 C31 END HET AA2 62 HETSYN AA2 4-[4-(1-AMINO-1-METHYLETHYL)PHENYL]-5-CHLORO-N-[4-(2- HETSYN 2 AA2 MORPHOLIN-4-YLETHYL)PHENYL]PYRIMIDIN-2-AMINE HETNAM AA2 4-ARYL-2-PHENYLAMINO PYRIMIDINE FORMUL AA2 C25 H30 N5 O1 CL1 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 HXT 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT HN 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG END HET AA3 16 HETNAM AA3 2-AMINOBUTYRIC ACID FORMUL AA3 C4 H9 N1 O2 RESIDUE AA4 20 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 CD HG1 HG2 CONECT CD 4 CG OE HD1 HD2 CONECT OE 2 CD HOE CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT HN 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 HOE 1 OE 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 CB C HA CONECT C 3 CA O1 O2 CONECT O1 1 C CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB SD 1HG 2HG CONECT SD 2 CG CE CONECT CE 4 SD 1HE 2HE 3HE CONECT O2 2 C HO2 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 1H2A 2H2A 3H2A CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C4A C5 CONECT C4A 3 N C4 H4A CONECT C5 3 C4 C6 C5A CONECT C5A 4 C5 O4P 1H5A 2H5A 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 1HE 1 CE CONECT 2HE 1 CE CONECT 3HE 1 CE CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HA 1 CA CONECT H4A 1 C4A CONECT H6 1 C6 CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT HO3 1 O3 CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT HO2 1 O2 END HET AA5 43 HETNAM AA5 N-[(3-HYDROXY-2-METHYL-5-{[(TRIHYDROXYPHOSPHORANYL) HETNAM 2 AA5 OXY]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 HOZ 1 OZ CONECT HO1 1 OH1 CONECT HO2 1 OH2 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HZ1 1 CZ2 CONECT HZ2 1 CZ2 CONECT HXT 1 OXT CONECT HN 1 N CONECT HA 1 CA CONECT HCN1 1 CN CONECT HCN2 1 CN CONECT HCN3 1 CN CONECT HNE 1 NE END HET AA6 34 HETNAM AA6 3-[4,5-DIHYDROXY-2-2-(2-HYDROXYETHYLAMINO)-PHENYL]-2- HETNAM 2 AA6 METHYLAMINO-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 1H3C 2H3C C4 CONECT C4 4 C3 1H4C 2H4C C5 CONECT C5 4 C4 1H5C 2H5C C6 CONECT C6 4 C1 C5 1H6C 2H6C 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 H14 C15 CONECT C15 3 C14 H15 C16 CONECT C16 3 C15 H16 C17 CONECT C17 3 C8 C16 H17 CONECT C19 4 N36 1H19 2H19 C20 CONECT C20 4 C19 1H20 2H20 C21 CONECT C21 4 C20 1H21 2H21 C22 CONECT C22 4 C21 1H22 2H22 C23 CONECT C23 4 C22 1H23 2H23 C24 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 N11 C24 1H25 2H25 CONECT C26 3 C27 C31 N32 CONECT C27 3 C26 C28 C35 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 4 C29 C31 1H30 2H30 CONECT C31 4 C26 C30 1H31 2H31 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 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H11 1 N11 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H15 1 C15 CONECT H16 1 C16 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H36 1 N36 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT H42 1 C42 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 END HET AA7 77 HETNAM AA7 N,N'-DI-1,2,3,4-TETRAHYDROACRIDIN-9-YLHEPTANE-1,7- HETNAM 2 AA7 DIAMINE FORMUL AA7 C33 H40 N4 RESIDUE AAA 39 CONECT C1 3 C2 C6 C1A CONECT C1A 3 C1 C1B O1B CONECT C1B 4 C1A 1H1B 2H1B 3H1B CONECT O1B 1 C1A CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C4A CONECT C4A 4 C4 1H4A 2H4A 3H4A CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N7 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C9 C8A H8 CONECT C8A 3 C8 N8B O8B CONECT N8B 3 C8A 1HN8 2HN8 CONECT O8B 1 C8A CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 BR1 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 1H1B 1 C1B CONECT 2H1B 1 C1B CONECT 3H1B 1 C1B CONECT H2 1 C2 CONECT H3 1 C3 CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 3H4A 1 C4A CONECT H5 1 C5 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT 1HN8 1 N8B CONECT 2HN8 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 N2 O2 BR2 RESIDUE AAB 24 CONECT P 4 O5' O1P O2P O3P CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' 1H5' 2H5' 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' 1H2' 2H2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' 'HO3 CONECT 'HO1 1 O1' CONECT H1P 1 O1P CONECT H3P 1 O3P CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 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 1HC2 2HC2 CONECT C3 3 C4 N1 O3 CONECT C4 4 C3 1HC4 2HC4 3HC4 CONECT N1 3 C2 C3 HN1 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT O3 1 C3 CONECT HO1 1 O1 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT HN1 1 N1 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 3HC4 1 C4 END HET AAC 15 HETNAM AAC ACETYLAMINO-ACETIC ACID FORMUL AAC C4 H7 N1 O3 RESIDUE AAD 45 CONECT C4* 4 O4* C3* HC4 C5* 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 1HN6 2HN6 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 1HN2 2HN2 CONECT O2 2 N2 CB CONECT CB 4 O2 CG 1HCB 2HCB CONECT CG 4 CB SD 1HCG 2HCG CONECT SD 3 CG C5* CE CONECT CE 4 SD 1HCE 2HCE 3HCE CONECT C5* 4 C4* SD 1HC5 2HC5 CONECT HC1 1 C1* CONECT HC2 1 C2* CONECT HC3 1 C3* CONECT HC4 1 C4* CONECT 1HC5 1 C5* CONECT 2HC5 1 C5* CONECT HC2A 1 C2 CONECT HC8 1 C8 CONECT 1HCE 1 CE CONECT 2HCE 1 CE CONECT 3HCE 1 CE CONECT 1HCG 1 CG CONECT 2HCG 1 CG CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT HO2 1 O2* CONECT HO3 1 O3* END HET AAD 45 HETSYN AAD 5'-[[2-(AMINOOXY)ETHYL]METHYLSULFONIO]-5'-DEOXY- HETSYN 2 AAD ADENOSINE; [2-(AMINO-OXY)ETHYL](5'-DEOXYADENOSIN-5'- HETSYN 3 AAD YL)(METHYL)SULFONIUM HETNAM AAD (2-AMINOOXY-ETHYL)-[5-(6-AMINO-PURIN-9-YL)-3,4- HETNAM 2 AAD DIHYDROXY-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 1H4 2H4 CONECT C5 3 C4 O8 C9 CONECT O8 1 C5 CONECT C9 4 C5 1H9 2H9 3H9 CONECT HO1 1 O1 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 END HET AAE 13 HETNAM AAE ACETOACETIC ACID FORMUL AAE C4 H6 O3 RESIDUE AAF 58 CONECT C1 3 N8 O3 C2 CONECT C2 4 C1 H2 N7 C4 CONECT C4 4 C2 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 N7 H6 C9 CONECT C9 4 C6 1H9 2H9 N15 CONECT O3 1 C1 CONECT N7 3 C2 C6 HN7 CONECT N8 3 C1 C10 C13 CONECT C10 4 N8 C14 H10 C11 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 N8 C12 1H13 2H13 CONECT C14 4 C10 N18 1H14 2H14 CONECT N15 3 C9 HN15 C16 CONECT C16 3 N15 O17 N19 CONECT O17 1 C16 CONECT N18 3 C14 1H18 2H18 CONECT N19 3 C16 HN19 C20 CONECT C20 3 N19 C25 C21 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 1H29 2H29 3H29 CONECT 1H18 1 N18 CONECT 2H18 1 N18 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H10 1 C10 CONECT H2 1 C2 CONECT HN7 1 N7 CONECT H6 1 C6 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT HN15 1 N15 CONECT HN19 1 N19 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H21 1 C21 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 END HET AAF 58 HETNAM AAF METHYL 4-{[({[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL) HETNAM 2 AAF PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHYL}AMINO) HETNAM 3 AAF CARBONYL]AMINO}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 1HC2 2HC2 CONECT C4 4 C2 C5 1HC4 2HC4 CONECT C5 4 C4 N2 1HC5 2HC5 CONECT N2 3 C5 C6 HN2 CONECT C6 3 N2 N3 N4 CONECT N3 3 C6 1HN3 2HN3 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 1HC9 2HC9 3HC9 CONECT O4 1 C8 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 3HC9 1 C9 CONECT HN1 1 N1 CONECT HC1 1 C1 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT HN4 1 N4 CONECT HN2 1 N2 CONECT HO2 1 O2 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 1H10 2H10 CONECT N11 3 C10 C12 C17 CONECT C12 4 N11 P13 1H12 2H12 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 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 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 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT HO5 1 O15 CONECT HO6 1 O16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT HO2 1 O22 END HET AAH 42 HETNAM AAH 1-[N-4'-NITROBENZYL-N-4'-CARBOXYBUTYLAMINO] HETNAM 2 AAH METHYLPHOSPHONIC 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 1H6 2H6 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 HO1 1 O1 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 1H6 1 C6 CONECT 2H6 1 C6 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 1HN6 2HN6 CONECT P 4 O1P O2P O3P O6* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O6* 2 P C5* CONECT C5* 4 O6* C4* 1H5* 2H5* 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 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 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 H8A 1 C8A CONECT 1HN6 1 N6A CONECT 2HN6 1 N6A CONECT H2A 1 C2A 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' 1H2 2H2 CONECT C1' 3 C2 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' N4' 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 1H2 1 C2 CONECT 2H2 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 O4B O5A C2A 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 O5A C6A H5A CONECT C6A 4 C5A O6A 1H6A 2H6A 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 O4H O5B C2B 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 C6B H5B CONECT C6B 4 C5B O6B 1H6B 2H6B 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 O5C O4G C2C H1C CONECT C2C 4 C1C O2C C3C H2C CONECT C3C 4 C2C O3C C4C H3C CONECT C4C 4 C3C C5C N4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C 1H6C 2H6C 3H6C 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 C6H C2H 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 1H7H 2H7H CONECT O2H 2 C2H H15 CONECT O3H 2 C3H H14 CONECT O4H 2 C1B C4H CONECT O7H 2 C7H H7H CONECT C1G 4 C2G O5G O1G H1G CONECT C2G 4 C1G C3G O2G H2G CONECT C3G 4 C2G C4G O3G H3G CONECT C4G 4 C3G O4G C5G H4G CONECT C5G 4 C4G O5G C6G H5G CONECT C6G 4 C5G O6G 1H6G 2H6G 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 O5T C6T H5T CONECT C6T 4 C5T O6T 1H6T 2H6T 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 1H6C 1 C6C CONECT 2H6C 1 C6C CONECT 3H6C 1 C6C CONECT H5C 1 C5C CONECT H1C 1 C1C CONECT H4G 1 C4G CONECT H3G 1 C3G CONECT H1 1 O3G CONECT H2G 1 C2G CONECT H2 1 O2G CONECT H1G 1 C1G CONECT H5G 1 C5G CONECT 1H6G 1 C6G CONECT 2H6G 1 C6G CONECT H6G 1 O6G CONECT H4T 1 C4T CONECT H3T 1 C3T CONECT H3 1 O3T CONECT H2T 1 C2T CONECT H4 1 O2T CONECT H1T 1 C1T CONECT H5 1 O1T CONECT H5T 1 C5T CONECT 1H6T 1 C6T CONECT 2H6T 1 C6T CONECT H6T 1 O6T CONECT H2C 1 C2C CONECT H6 1 O2C CONECT H3C 1 C3C CONECT H7 1 O3C CONECT H4C 1 C4C CONECT H8 1 N4C CONECT H1H 1 C1H CONECT H6H 1 C6H CONECT 1H7H 1 C7H CONECT 2H7H 1 C7H CONECT H7H 1 O7H CONECT H4H 1 C4H CONECT H1B 1 C1B CONECT H5B 1 C5B CONECT 1H6B 1 C6B CONECT 2H6B 1 C6B CONECT H6B 1 O6B CONECT H4B 1 C4B CONECT H1A 1 C1A CONECT H5A 1 C5A CONECT 1H6A 1 C6A CONECT 2H6A 1 C6A CONECT H6A 1 O6A CONECT H4A 1 C4A CONECT H9 1 O4A CONECT H3A 1 C3A CONECT H10 1 O3A CONECT H2A 1 C2A CONECT H11 1 O2A CONECT H3B 1 C3B CONECT H12 1 O3B CONECT H2B 1 C2B CONECT H13 1 O2B CONECT H3H 1 C3H CONECT H14 1 O3H CONECT H2H 1 C2H CONECT H15 1 O2H END HET AAO 129 HETSYN AAO 4,6-DIDEOXY-4-{[4-[(4-O-HEXOPYRANOSYLHEXOPYRANOSYL) HETSYN 2 AAO OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1- HETSYN 3 AAO YL]AMINO}HEXOPYRANOSYL-(1->4)HEXOPYRANOSYL-(1->4) HETSYN 4 AAO HEXOPYRANOSE HETNAM AAO ACARBOSE DERIVED HEXASACCHARIDE FORMUL AAO C37 H63 N1 O28 RESIDUE AAP 39 CONECT C 3 CA N O CONECT CA 4 C C1 N' HA CONECT O 1 C CONECT N 3 C 1HN 2HN 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' 1HM' 2HM' 3HM' CONECT CM5 4 C5' 1HM5 2HM5 3HM5 CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 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 1HM' 1 CM' CONECT 2HM' 1 CM' CONECT 3HM' 1 CM' CONECT 1HM5 1 CM5 CONECT 2HM5 1 CM5 CONECT 3HM5 1 CM5 END HET AAP 39 HETNAM AAP ALPHA-(2,6-DICHLOROPHENYL)-ALPHA-(2-ACETYL-5- HETNAM 2 AAP METHYLANILINO)ACETAMIDE FORMUL AAP C17 H16 N2 O2 CL2 RESIDUE AAR 28 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG NE 1HD 2HD CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ 1HH1 2HH1 CONECT NH2 3 CZ 1HH2 2HH2 CONECT C 3 CA O NT CONECT O 1 C CONECT NT 3 C 1HNT 2HNT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT HE 1 NE CONECT 1HH1 1 NH1 CONECT 2HH1 1 NH1 CONECT 1HH2 1 NH2 CONECT 2HH2 1 NH2 CONECT 1HNT 1 NT CONECT 2HNT 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 1H8 2H8 3H8 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 1HN1 2HN1 CONECT N2 3 C4 1HN2 2HN2 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 END HET AAS 26 HETNAM AAS 3-ACTOXYMERCURI-4-AMINOBENZENESULFONAMIDE FORMUL AAS C8 H10 N2 O4 HG1 S1 RESIDUE AAT 58 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB 1HCA 2HCA CONECT CB 3 CA CG HCB CONECT CG 3 CB SD C11 CONECT SD 2 CG C5* CONECT C5* 4 SD C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* CH4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* O3* C2* CH3* CONECT O3* 2 C3* OH3* CONECT C2* 4 C3* O2* C1* CH2* CONECT O2* 2 C2* OH2* CONECT C1* 4 O4* C2* N9 CH1* 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 1HN6 2HN6 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 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 N16 1H15 2H15 CONECT N16 3 C15 1H16 2H16 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT HC2 1 C2 CONECT HC8 1 C8 CONECT CH1* 1 C1* CONECT CH2* 1 C2* CONECT OH2* 1 O2* CONECT OH3* 1 O3* CONECT CH3* 1 C3* CONECT CH4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 N16 CONECT 2H16 1 N16 CONECT HCB 1 CB CONECT 1HCA 1 CA CONECT 2HCA 1 CA CONECT HN1 1 N CONECT HN2 1 N 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 1H1 2H1 3H1 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 1H6 2H6 CONECT N7 3 C6 C8 C31 CONECT C8 4 N7 C9 C16 H8 CONECT C9 4 C8 C10 1H9 2H9 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 1H18 2H18 CONECT N19 3 C18 N20 C33 CONECT N20 3 N19 C21 C31 CONECT C21 4 N20 C22 1H21 2H21 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 1H29 2H29 3H29 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 1H35 2H35 CONECT C36 4 C35 C37 1H36 2H36 CONECT C37 3 C36 C43 C38 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C42 O41 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 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 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 O26 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT H30 1 C30 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT H43 1 C43 CONECT H42 1 C42 CONECT H41 1 O41 CONECT H39 1 C39 CONECT H38 1 C38 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- HETNAM 2 AAU METHOXYBENZYL)-1-[3-(4-HYDROXYPHENYL)PROPANOYL]-1,2,4- HETNAM 3 AAU TRIAZEPAN-3-ONE FORMUL AAU C36 H39 N3 O8 RESIDUE AAX 58 CONECT O29 1 S27 CONECT S27 4 O29 C6 O28 N30 CONECT O28 1 S27 CONECT N30 3 S27 H30 C31 CONECT C31 4 N30 1H31 2H31 C32 CONECT C32 4 C31 H32 C33 C34 CONECT C34 4 C32 C33 1H34 2H34 CONECT C33 4 C32 C34 1H33 2H33 CONECT C6 3 S27 C7 C5 CONECT C5 3 C6 H5 C4 CONECT C4 3 C5 H4 C3 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 N9 C3 CONECT C3 3 C4 C8 O2 CONECT O2 2 C3 C1 CONECT C1 4 O2 1H1 2H1 3H1 CONECT N9 3 C8 HN9 C10 CONECT C10 3 N9 N11 O14 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 C16 C20 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 H26 N25 CONECT N25 2 C26 C24 CONECT C24 3 N25 H24 C23 CONECT C23 3 C24 H23 C22 CONECT C22 3 C21 C23 H22 CONECT HN9 1 N9 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H30 1 N30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 END HET AAX 58 HETNAM AAX N-(CYCLOPROPYLMETHYL)-4-(METHYLOXY)-3-({5-[3-(3- HETNAM 2 AAX PYRIDINYL)PHENYL]-1,3-OXAZOL-2-YL}AMINO) HETNAM 3 AAX BENZENESULFONAMIDE FORMUL AAX C25 H24 N4 O4 S1 RESIDUE AAY 93 CONECT O52 1 C51 CONECT C51 3 O52 O50 C53 CONECT C53 4 C51 H53 C62 C55 CONECT C62 4 C53 1H62 2H62 3H62 CONECT C55 4 C53 1H55 2H55 C58 CONECT C58 4 C55 1H58 2H58 3H58 CONECT O50 2 C51 C26 CONECT C26 4 O50 C28 H26 C24 CONECT C28 4 C26 C31 1H28 2H28 CONECT C31 4 C28 C33 H31 C46 CONECT C46 4 C31 1H46 2H46 3H46 CONECT C33 3 C31 C35 H33 CONECT C35 3 C33 C36 C24 CONECT C24 4 C26 C35 C22 H24 CONECT C36 3 C35 C38 H36 CONECT C38 3 C36 C40 H38 CONECT C40 4 C38 C22 H40 C42 CONECT C42 4 C40 1H42 2H42 3H42 CONECT C22 4 C24 C40 C19 H22 CONECT C19 4 C22 C16 1H19 2H19 CONECT C16 4 C19 C2 1H16 2H16 CONECT C2 4 C16 C4 N1 H2 CONECT N1 3 C2 C66 C12 CONECT C12 3 N1 O13 C9 CONECT O13 1 C12 CONECT C9 4 C12 1H9 2H9 C7 CONECT C7 4 C9 H7 O14 C4 CONECT O14 2 C7 H14 CONECT C4 4 C2 C7 1H4 2H4 CONECT C66 4 N1 C69 1H66 2H66 CONECT C69 3 C66 C70 C92 CONECT C92 3 C69 H92 C90 CONECT C90 3 C92 H90 C73 CONECT C73 3 C90 C74 C72 CONECT C74 3 C73 C85 C75 CONECT C85 4 C74 O88 1H85 2H85 CONECT O88 2 C85 H88 CONECT C75 3 C74 O80 C76 CONECT O80 2 C75 C81 CONECT C81 4 O80 1H81 2H81 3H81 CONECT C76 3 C75 H76 C78 CONECT C78 3 C76 H78 C72 CONECT C72 3 C73 C78 C70 CONECT C70 3 C69 C72 H70 CONECT H88 1 O88 CONECT 1H85 1 C85 CONECT 2H85 1 C85 CONECT 1H81 1 C81 CONECT 2H81 1 C81 CONECT 3H81 1 C81 CONECT H76 1 C76 CONECT H78 1 C78 CONECT H70 1 C70 CONECT H92 1 C92 CONECT H90 1 C90 CONECT 1H66 1 C66 CONECT 2H66 1 C66 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H7 1 C7 CONECT H14 1 O14 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H2 1 C2 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H22 1 C22 CONECT H40 1 C40 CONECT H38 1 C38 CONECT H36 1 C36 CONECT H33 1 C33 CONECT H31 1 C31 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 3H46 1 C46 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H26 1 C26 CONECT H53 1 C53 CONECT 1H62 1 C62 CONECT 2H62 1 C62 CONECT 3H62 1 C62 CONECT 1H55 1 C55 CONECT 2H55 1 C55 CONECT 1H58 1 C58 CONECT 2H58 1 C58 CONECT 3H58 1 C58 CONECT H24 1 C24 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 END HET AAY 93 HETSYN AAY LFA703 HETNAM AAY 8-[2-((2S)-4-HYDROXY-1-{[5-(HYDROXYMETHYL)-6-METHOXY- HETNAM 2 AAY 2-NAPHTHYL]METHYL}-6-OXOPIPERIDIN-2-YL)ETHYL]-3,7- HETNAM 3 AAY DIMETHYL-1,2,3,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL 2- HETNAM 4 AAY METHYLBUTANOATE FORMUL AAY C37 H49 N1 O6 RESIDUE AAZ 52 CONECT O4 1 S3 CONECT S3 4 O4 C2 O5 C6 CONECT O5 1 S3 CONECT C2 4 S3 C1 1H2 2H2 CONECT C1 4 C2 1H1 2H1 3H1 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 1H11 2H11 3H11 CONECT C12 3 C9 N13 C31 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 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 CONECT H31 1 C31 END HET AAZ 52 HETNAM AAZ N-[5-(ETHYLSULFONYL)-2-METHOXYPHENYL]-5-[3-(2- HETNAM 2 AAZ PYRIDINYL)PHENYL]-1,3-OXAZOL-2-AMINE FORMUL AAZ C23 H21 N3 O4 S1 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 H1 1 O4 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C37 CONECT H7 1 C37 CONECT H8 1 N2 CONECT H9 1 C10 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H15 1 N3 CONECT H16 1 C12 CONECT H17 1 C22 CONECT H18 1 C22 CONECT H19 1 C21 CONECT H20 1 C16 CONECT H21 1 C17 CONECT H22 1 C18 CONECT H23 1 C19 CONECT H24 1 C23 CONECT H25 1 C23 CONECT H26 1 C24 CONECT H27 1 C25 CONECT H28 1 C29 CONECT H29 1 C29 CONECT H30 1 C5 CONECT H31 1 C6 CONECT H32 1 C7 CONECT H33 1 C8 CONECT H34 1 C9 CONECT H35 1 N4 CONECT H36 1 C27 CONECT H37 1 C27 CONECT H38 1 C36 CONECT H39 1 C36 CONECT H40 1 C36 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 H47 1 C14 CONECT H48 1 C15 END HET AB1 94 HETSYN AB1 ABT-378, LOPINAVIR HETNAM AB1 N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]- HETNAM 2 AB1 3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO- HETNAM 3 AB1 TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE FORMUL AB1 C37 H48 N4 O5 RESIDUE AB2 88 CONECT C1 4 O1 1H1 2H1 3H1 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 1H8 2H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C9 1H10 2H10 3H10 CONECT C11 4 C9 1H11 2H11 3H11 CONECT C12 4 N1 C13 1H12 2H12 CONECT C13 4 C12 C14 O4 H13 CONECT O4 2 C13 HO4 CONECT C14 4 C13 N2 C15 H14 CONECT C15 4 C14 C16 1H15 2H15 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 N4 C24 CONECT C24 4 C23 O5 1H24 2H24 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 C28 O7 H27 CONECT O7 2 C27 HO7 CONECT C28 4 C27 C29 1H28 2H28 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT HO4 1 O4 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 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 1H24 1 C24 CONECT 2H24 1 C24 CONECT HN3 1 N3 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HO7 1 O7 CONECT 1H28 1 C28 CONECT 2H28 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- HETNAM 2 AB2 METHOXYPHENYL)SULFONYL]AMINO}PROPYL)-1H-1,2,3-TRIAZOL- HETNAM 3 AB2 4-YL]METHYL (1R,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1- HETNAM 4 AB2 YLCARBAMATE FORMUL AB2 C34 H41 N5 O7 S1 RESIDUE AB3 38 CONECT C20 4 C14 1H20 2H20 3H20 CONECT C14 4 C20 N11 C19 C21 CONECT C19 4 C14 1H19 2H19 3H19 CONECT C21 4 C14 1H21 2H21 3H21 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 H6 N5 CONECT N5 2 C6 C2 CONECT C2 3 N5 N1 C4 CONECT N1 3 C2 1HN1 2HN1 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 H27 C30 CONECT C30 3 C27 H30 C26 CONECT C26 3 C30 C29 H26 CONECT C29 3 C28 C26 O33 CONECT O33 2 C29 H33 CONECT H33 1 O33 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H26 1 C26 CONECT H6 1 C6 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 END HET AB3 38 HETNAM AB3 3-(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3- HETNAM 2 AB3 YL)PHENOL FORMUL AB3 C15 H17 N5 O1 RESIDUE AB4 45 CONECT CL22 1 C10 CONECT C10 3CL22 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) HETNAM 2 AB4 PHENYL]BENZENESULFONAMIDE FORMUL AB4 C22 H15 N1 O4 CL2 S1 RESIDUE AB5 28 CONECT N 4 CA H0A H0B H0C CONECT CA 4 N CB HA C CONECT C 3 CA O OT CONECT O 1 C 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 H2 1 O2 CONECT H1 1 O1 CONECT H3 1 O3 CONECT HE1 1 CE CONECT HE2 1 CE 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 H0A 1 N CONECT H0B 1 N CONECT H0C 1 N END HET AB5 28 HETNAM AB5 2(S)-AMINO-6-BORONOHEXANOIC ACID FORMUL AB5 C6 H15 N1 O5 B1 RESIDUE AB6 80 CONECT C11 4 O11 O51 C21 H11 CONECT C12 4 C22 C62 N12 H12 CONECT C21 4 C11 C31 N21 H21 CONECT C22 4 C12 C32 1H22 2H22 CONECT C23 3 N12 O36 C24 CONECT C24 4 C23 O28 C25 H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 N27 1H26 2H26 CONECT C29 4 C30 O62 1H29 2H29 CONECT C30 4 C29 N31 1H30 2H30 CONECT C31 4 C21 C41 O31 H3 CONECT C32 4 C22 C42 N32 H32 CONECT C33 4 C34 C35 1H33 2H33 CONECT C34 4 C33 N35 1H34 2H34 CONECT O11 2 C11 C42 CONECT N21 3 C21 1H21 2H21 CONECT O31 2 C31 H4 CONECT C41 4 C31 C51 O41 H41 CONECT O41 2 C41 H2 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 O61 1H61 2H61 CONECT O61 2 C61 H61 CONECT N12 3 C12 C23 H5 CONECT N32 3 C32 1H32 2H32 CONECT C42 4 C32 O11 C52 H42 CONECT C52 4 C42 C62 O52 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 1H1 2H1 CONECT N35 3 C34 1H35 2H35 CONECT O36 1 C23 CONECT N27 3 C26 1H27 2H27 CONECT O28 2 C24 H28 CONECT 1H35 1 N35 CONECT 2H35 1 N35 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H1 1 C35 CONECT 2H1 1 C35 CONECT H31 1 N31 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT H62 1 C62 CONECT H52 1 C52 CONECT H1 1 O52 CONECT H42 1 C42 CONECT H11 1 C11 CONECT H51 1 C51 CONECT 1H61 1 C61 CONECT 2H61 1 C61 CONECT H61 1 O61 CONECT H41 1 C41 CONECT H2 1 O41 CONECT H3 1 C31 CONECT H4 1 O31 CONECT H21 1 C21 CONECT 1H21 1 N21 CONECT 2H21 1 N21 CONECT H32 1 C32 CONECT 1H32 1 N32 CONECT 2H32 1 N32 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H12 1 C12 CONECT H5 1 N12 CONECT H24 1 C24 CONECT H28 1 O28 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 N27 CONECT 2H27 1 N27 END HET AB6 80 HETNAM AB6 (2R)-4-AMINO-N-((1R,2S,3R,4R,5S)-5-AMINO-4-[(2-AMINO- HETNAM 2 AB6 2-DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-2-{2-[(3- HETNAM 3 AB6 AMINOPROPYL)AMINO]ETHOXY}-3-HYDROXYCYCLOHEXYL)-2- HETNAM 4 AB6 HYDROXYBUTANAMIDE FORMUL AB6 C21 H44 N6 O9 RESIDUE AB7 16 CONECT N 3 CA 1HN 2HN CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG 1HBC 2HBC CONECT CG 4 CB 1HGC 2HGC 3HGC CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HBC 1 CB CONECT 2HBC 1 CB CONECT 1HGC 1 CG CONECT 2HGC 1 CG CONECT 3HGC 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 1H88 2H88 3H88 CONECT O87 2 C88 C79 CONECT C79 3 O87 C77 C80 CONECT C80 3 C79 O85 C81 CONECT O85 2 C80 H85 CONECT C81 3 C80 H81 C83 CONECT C83 3 C81 H83 C76 CONECT C77 3 C79 C76 H77 CONECT C76 3 C83 C77 C73 CONECT C73 4 C76 1H73 2H73 N1 CONECT N1 3 C73 C10 C2 CONECT C2 4 N1 C4 H2 C62 CONECT C62 4 C2 1H62 2H62 C65 CONECT C65 3 C62 O66 N67 CONECT N67 3 C65 H67 C69 CONECT C69 4 N67 1H69 2H69 3H69 CONECT O66 1 C65 CONECT C4 4 C2 C7 1H4 2H4 CONECT C7 4 C4 O9 H7 C12 CONECT O9 2 C7 C10 CONECT C10 3 N1 O9 O11 CONECT O11 1 C10 CONECT C12 4 C7 1H12 2H12 C15 CONECT C15 4 C12 1H15 2H15 C18 CONECT C18 4 C15 H18 C36 C20 CONECT C20 4 C18 C22 C31 H20 CONECT C31 3 C20 C32 C29 CONECT C32 3 C31 C34 H32 CONECT C34 3 C32 C36 H34 CONECT C36 4 C18 C34 H36 C38 CONECT C38 4 C36 1H38 2H38 3H38 CONECT C29 3 C31 H29 C27 CONECT C27 4 C29 H27 C42 C24 CONECT C42 4 C27 1H42 2H42 3H42 CONECT C24 4 C27 1H24 2H24 C22 CONECT C22 4 C20 C24 H22 O46 CONECT O46 2 C22 C47 CONECT C47 3 O46 O48 C49 CONECT O48 1 C47 CONECT C49 4 C47 H49 C58 C51 CONECT C58 4 C49 1H58 2H58 3H58 CONECT C51 4 C49 1H51 2H51 C54 CONECT C54 4 C51 1H54 2H54 3H54 CONECT H85 1 O85 CONECT H81 1 C81 CONECT H83 1 C83 CONECT H77 1 C77 CONECT 1H88 1 C88 CONECT 2H88 1 C88 CONECT 3H88 1 C88 CONECT 1H73 1 C73 CONECT 2H73 1 C73 CONECT H7 1 C7 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H18 1 C18 CONECT H36 1 C36 CONECT H34 1 C34 CONECT H32 1 C32 CONECT H29 1 C29 CONECT H27 1 C27 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H22 1 C22 CONECT H49 1 C49 CONECT 1H58 1 C58 CONECT 2H58 1 C58 CONECT 3H58 1 C58 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 1H54 1 C54 CONECT 2H54 1 C54 CONECT 3H54 1 C54 CONECT H20 1 C20 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 1 C38 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H2 1 C2 CONECT 1H62 1 C62 CONECT 2H62 1 C62 CONECT H67 1 N67 CONECT 1H69 1 C69 CONECT 2H69 1 C69 CONECT 3H69 1 C69 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- HETSYN 3 AB8 METHYLCARBAMOYLMETHYL-2-OXO-[1,3]OXAZINAN-6-YL]-ETHYL} HETSYN 4 AB8 -3,7-DIMETHYL-1,2,3,7,8,8A-HEXAHYDRO-NAPHTHALEN-1-YL HETSYN 5 AB8 ESTER HETNAM AB8 (1S,3R,8AS)-8-(2-{(4S,6S)-3-(4-HYDROXY-3- HETNAM 2 AB8 METHOXYBENZYL)-4-[2-(METHYLAMINO)-2-OXOETHYL]-2-OXO-1, HETNAM 3 AB8 3-OXAZINAN-6-YL}ETHYL)-3,7-DIMETHYL-1,2,3,7,8,8A- HETNAM 4 AB8 HEXAHYDRONAPHTHALEN-1-YL (2R)-2-METHYLBUTANOATE FORMUL AB8 C34 H48 N2 O7 RESIDUE AB9 78 CONECT C11 4 O11 O51 C21 H11 CONECT C12 4 C22 C62 N12 H12 CONECT C21 4 C11 C31 N21 H21 CONECT C22 4 C12 C32 1H22 2H22 CONECT C23 3 N12 O36 C24 CONECT C24 4 C23 O28 C25 H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 N27 1H26 2H26 CONECT C29 4 C30 O62 1H29 2H29 CONECT C30 4 C29 N31 1H30 2H30 CONECT C31 4 C21 C41 O31 H3 CONECT C32 4 C22 C42 N32 H32 CONECT C33 4 N34 C35 1H33 2H33 CONECT C35 4 C33 N31 1H35 2H35 CONECT O11 2 C11 C42 CONECT N21 3 C21 1H21 2H21 CONECT O31 2 C31 H4 CONECT C41 4 C31 C51 O41 H41 CONECT O41 2 C41 H2 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 N61 1H61 2H61 CONECT N61 3 C61 1H1 2H1 CONECT N12 3 C12 C23 H5 CONECT N32 3 C32 1H32 2H32 CONECT C42 4 C32 O11 C52 H42 CONECT C52 4 C42 C62 O52 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 1H34 2H34 CONECT O36 1 C23 CONECT N27 3 C26 1H27 2H27 CONECT O28 2 C24 H28 CONECT 1H34 1 N34 CONECT 2H34 1 N34 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT H31 1 N31 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT H62 1 C62 CONECT H52 1 C52 CONECT H1 1 O52 CONECT H42 1 C42 CONECT H11 1 C11 CONECT H51 1 C51 CONECT 1H61 1 C61 CONECT 2H61 1 C61 CONECT 1H1 1 N61 CONECT 2H1 1 N61 CONECT H41 1 C41 CONECT H2 1 O41 CONECT H3 1 C31 CONECT H4 1 O31 CONECT H21 1 C21 CONECT 1H21 1 N21 CONECT 2H21 1 N21 CONECT H32 1 C32 CONECT 1H32 1 N32 CONECT 2H32 1 N32 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H12 1 C12 CONECT H5 1 N12 CONECT H24 1 C24 CONECT H28 1 O28 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 N27 CONECT 2H27 1 N27 END HET AB9 78 HETNAM AB9 (2R)-4-AMINO-N-{(1R,2S,3R,4R,5S)-5-AMINO-2-{2-[(2- HETNAM 2 AB9 AMINOETHYL)AMINO]ETHOXY}-4-[(2,6-DIAMINO-2,6-DIDEOXY- HETNAM 3 AB9 ALPHA-D-GLUCOPYRANOSYL)OXY]-3-HYDROXYCYCLOHEXYL}-2- HETNAM 4 AB9 HYDROXYBUTANAMIDE FORMUL AB9 C20 H43 N7 O8 RESIDUE ABA 16 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB 1HG 2HG 3HG CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 3HG 1 CG CONECT HXT 1 OXT 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 1H54 2H54 CONECT C53 4 N1 C52 CP HC53 CONECT C52 4 C53 C51 1H52 2H52 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 1HCB 2HCB CONECT CG 4 CB CD 1HCG 2HCG CONECT CD 4 CG NE 1HCD 2HCD CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH1 CONECT NH2 3 CZ 1HH2 2HH2 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 1HC2 2HC2 3HC2 CONECT O2 1 C1 CONECT C 3 CA O C5 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 3HC2 1 C2 CONECT HC51 1 C51 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT HC53 1 C53 CONECT 1H54 1 C54 CONECT 2H54 1 C54 CONECT HCA 1 CA CONECT HC63 1 C63 CONECT HC64 1 C64 CONECT HC65 1 C65 CONECT HC66 1 C66 CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT 1HCG 1 CG CONECT 2HCG 1 CG CONECT 1HCD 1 CD CONECT 2HCD 1 CD CONECT HNE 1 NE CONECT HH1 1 NH1 CONECT 1HH2 1 NH2 CONECT 2HH2 1 NH2 CONECT HO1 1 O1 CONECT H 1 N END HET ABB 57 HETNAM ABB (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]- HETNAM 2 ABB 1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2- HETNAM 3 ABB PYRROLIDINECARBOXAMIDE 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 1H6G 2H6G 3H6G CONECT O5G 2 C1G C5G CONECT O2G 2 C2G GHO2 CONECT O3G 2 C3G GHO3 CONECT O4G 2 C4G GHO4 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 1H6H 2H6H 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 1H6I 2H6I CONECT C7I 3 C1I C5I H7I CONECT O2I 2 C2I IHO2 CONECT O3I 2 C3I IHO3 CONECT O4I 2 C1H C4I CONECT O6I 2 C6I IHO6 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 1H6J 2H6J 3H6J CONECT O5J 2 C1J C5J CONECT O2J 2 C2J JHO2 CONECT O3J 2 C3J JHO3 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 1H6K 2H6K CONECT O5K 2 C1K C5K CONECT O2K 2 C2K KHO2 CONECT O3K 2 C3K KHO3 CONECT O4K 2 C1J C4K CONECT O6K 2 C6K KHO6 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 1H6L 2H6L 3H6L CONECT O5L 2 C1L C5L CONECT O2L 2 C2L LHO2 CONECT O3L 2 C3L LHO3 CONECT O4L 2 C1K C4L CONECT O1L 2 C1L LHO1 CONECT H1G 1 C1G CONECT H2G 1 C2G CONECT H3G 1 C3G CONECT H4G 1 C4G CONECT H5G 1 C5G CONECT 1H6G 1 C6G CONECT 2H6G 1 C6G CONECT 3H6G 1 C6G CONECT GHO2 1 O2G CONECT GHO3 1 O3G CONECT GHO4 1 O4G CONECT H1H 1 C1H CONECT H2H 1 C2H CONECT H3H 1 C3H CONECT H4H 1 C4H CONECT H5H 1 C5H CONECT 1H6H 1 C6H CONECT 2H6H 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 1H6I 1 C6I CONECT 2H6I 1 C6I CONECT H7I 1 C7I CONECT IHO2 1 O2I CONECT IHO3 1 O3I CONECT IHO6 1 O6I CONECT H1J 1 C1J CONECT H2J 1 C2J CONECT H3J 1 C3J CONECT H4J 1 C4J CONECT H5J 1 C5J CONECT 1H6J 1 C6J CONECT 2H6J 1 C6J CONECT 3H6J 1 C6J CONECT JHO2 1 O2J CONECT JHO3 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 1H6K 1 C6K CONECT 2H6K 1 C6K CONECT KHO2 1 O2K CONECT KHO3 1 O3K CONECT KHO6 1 O6K CONECT H1L 1 C1L CONECT H2L 1 C2L CONECT H3L 1 C3L CONECT H4L 1 C4L CONECT H5L 1 C5L CONECT 1H6L 1 C6L CONECT 2H6L 1 C6L CONECT 3H6L 1 C6L CONECT LHO2 1 O2L CONECT LHO3 1 O3L CONECT LHO1 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 1H6L 2H6L 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 1H6K 2H6K 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 1H6J 2H6J 3H6J 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 1H6I 2H6I 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 1H6H 2H6H 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 4HOG CONECT C5G 4 C4G O5G C6G H5G CONECT O5G 2 C1G C5G CONECT C6G 4 C5G O6G 1H6G 2H6G 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 1H6L 1 C6L CONECT 2H6L 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 1H6K 1 C6K CONECT 2H6K 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 1H6J 1 C6J CONECT 2H6J 1 C6J CONECT 3H6J 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 1H6I 1 C6I CONECT 2H6I 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 1H6H 1 C6H CONECT 2H6H 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 H5G 1 C5G CONECT 1H6G 1 C6G CONECT 2H6G 1 C6G CONECT 4HOG 1 O4G 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 1H3 2H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 1H6 2H6 3H6 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 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 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' 1H5' 2H5' CONECT O5' 2 C5' P' CONECT P' 4 O5' O1P' O2P' O3P' CONECT O1P' 1 P' CONECT O2P' 2 P' HO' CONECT O3P' 2 P' HOA CONECT O1 2 C1' H1 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H1 1 O1 CONECT H4' 1 C4' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT HB 1 O3' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT HO' 1O2P' CONECT HOA 1O3P' 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 2H3B 1H3B 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' 2H5' 1H5' 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 2H6 1H6 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' 1H2O CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' 1H3O CONECT 2H3B 1 C3B CONECT 1H3B 1 C3B CONECT 2H5' 1 C5' CONECT 1H5' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT 1H2O 1 O2' CONECT H3' 1 C3' CONECT 1H3O 1 O3' CONECT 2H6 1 N6 CONECT 1H6 1 N6 CONECT H2A 1 O2A CONECT H2B 1 O2B CONECT H2G 1 O2G CONECT H3G 1 O3G 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 1HN 2HN CONECT CA 4 N C CB HCA CONECT C 3 CA O OT CONECT O 1 C CONECT OT 2 C 1HOT CONECT CB 4 CA CG 1HCB 2HCB CONECT CG 4 CB CD 1HCG 2HCG CONECT CD 4 CG CE 1HCD 2HCD CONECT CE 4 CD B 1HCE 2HCE CONECT B 4 CE O2 O1 O3 CONECT O2 2 B HO2 CONECT O1 2 B HO1 CONECT O3 2 B HO3 CONECT 1HOT 1 OT CONECT HCA 1 CA CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT 1HCG 1 CG CONECT 2HCG 1 CG CONECT 1HCD 1 CD CONECT 2HCD 1 CD CONECT 1HCE 1 CE CONECT 2HCE 1 CE CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT 1HN 1 N CONECT 2HN 1 N END HET ABH 28 HETNAM ABH 2(S)-AMINO-6-BORONOHEXANOIC ACID FORMUL ABH C6 H15 N1 O5 B1 1- RESIDUE ABI 21 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 HC2 C3 CONECT C3 3 C2 HC3 C4 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 1HH1 2HH1 CONECT N2 3 C7 1HH2 2HH2 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 1HH1 1 N1 CONECT 2HH1 1 N1 CONECT 1HH2 1 N2 CONECT 2HH2 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 1HB 2HB 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 1HB 1 CB CONECT 2HB 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 N1 O3 F2 RESIDUE ABL 46 CONECT O6 2 C6 HO6 CONECT C6 4 O6 C5 1H6 2H6 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 OH2A CONECT C3A 4 C2A O3A C4A H3A CONECT O3A 2 C3A OH3A CONECT C4A 4 C3A O4A C5A H4A CONECT O4A 2 C4A OH4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A 1H6A 2H6A CONECT O6A 2 C6A OH6A CONECT O5A 2 C1A C5A CONECT HO1 1 O1 CONECT H1 1 C1 CONECT HN5 1 N5 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT OH2A 1 O2A CONECT H3A 1 C3A CONECT OH3A 1 O3A CONECT H4A 1 C4A CONECT OH4A 1 O4A CONECT H5A 1 C5A CONECT 1H6A 1 C6A CONECT 2H6A 1 C6A CONECT OH6A 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- HETNAM 2 ABL TETRAHYDRO-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 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN6 2HN6 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 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 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 H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 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 1HN 2HN CONECT C 4 N C1 1H 2H 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 1HN 1 N CONECT 2HN 1 N CONECT 1H 1 C CONECT 2H 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 1H18 2H18 3H18 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 H14 C15 CONECT C15 3 C14 H15 C10 CONECT C10 3 C11 C15 C8 CONECT C8 3 C10 C9 C7 CONECT C9 3 C8 H9 C4 CONECT C7 3 C8 H7 C6 CONECT C6 3 C7 H6 C5 CONECT C5 3 C6 C4 C2 CONECT C4 3 C9 C5 N3 CONECT N3 3 C4 H3 N1 CONECT N1 2 N3 C2 CONECT C2 3 C5 N1 C19 CONECT C19 3 C2 N21 N20 CONECT N21 3 C19 H21 C22 CONECT C22 3 N21 C27 C23 CONECT C27 3 C22 H27 C26 CONECT C26 3 C27 H26 C25 CONECT C25 3 C26 H25 C24 CONECT C24 3 C25 H24 C23 CONECT C23 3 C22 C24 N20 CONECT N20 2 C19 C23 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 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- HETNAM 2 ABO METHOXYPHENOL FORMUL ABO C21 H16 N4 O2 RESIDUE ABP 42 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PB 3HOB CONECT PA 4 O1A O2A O3A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PB PA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 BR8 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 3HOB 1 O3B CONECT 1H5* 1 C5* CONECT 2H5* 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 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H2 1 C2 END HET ABP 42 HETNAM ABP 8-BROMOADENOSINE-5'-DIPHOSPHATE FORMUL ABP C10 H14 N5 O10 BR1 P2 RESIDUE ABR 53 CONECT P 4 O1P O2P O5* O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* 1H5* 2H5* C4* CONECT C4* 4 C5* H4* O4* C3* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* H1* N9 C2* CONECT N9 3 C1* C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 H2 N1 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H6 CB CONECT CA 4 HA OA CB CS6 CONECT OA 2 CA HOA CONECT CB 4 N6 CA HB1 HB2 CONECT CS6 3 CA CS1 CS5 CONECT CS1 3 CS6 HS1 CS2 CONECT CS5 3 CS6 HS5 CS4 CONECT CS2 3 CS1 HS2 CS3 CONECT CS4 3 CS5 HS4 CS3 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* 1H2* 2H2* C3* CONECT C3* 4 C4* C2* H3* O3* CONECT O3* 2 C3* H3T CONECT O3P 2 P 3HOP CONECT 1H5* 1 C5* CONECT 2H5* 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 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P END HET ABR 53 HETNAM ABR (R)-(N-PHENYL-2-HYDROXY-ETHYL)-2'-DEOXY-ADENOSINE-5'- HETNAM 2 ABR MONOPHOSPHATE FORMUL ABR C18 H22 N5 O7 P1 RESIDUE ABS 53 CONECT P 4 O1P O2P O5* O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* 1H5* 2H5* C4* CONECT C4* 4 C5* H4* O4* C3* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* H1* N9 C2* CONECT N9 3 C1* C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 H2 N1 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H6 CB CONECT CA 4 HA OA CB CS6 CONECT OA 2 CA HOA CONECT CB 4 N6 CA HB1 HB2 CONECT CS6 3 CA CS1 CS5 CONECT CS1 3 CS6 HS1 CS2 CONECT CS5 3 CS6 HS5 CS4 CONECT CS2 3 CS1 HS2 CS3 CONECT CS4 3 CS5 HS4 CS3 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* 1H2* 2H2* C3* CONECT C3* 4 C4* C2* H3* O3* CONECT O3* 2 C3* H3T CONECT O3P 2 P 3HOP CONECT 1H5* 1 C5* CONECT 2H5* 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 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P END HET ABS 53 HETNAM ABS (S)-(N-PHENYL-2-HYDROXY-ETHYL)-2'-DEOXY-ADENOSINE-5'- HETNAM 2 ABS MONOPHOSPHATE 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 2HOG CONECT O3G 2 PG 3HOG CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3A 2 PB PA CONECT PA 4 O3A B1A O2A O5* CONECT B1A 2 PA HBA CONECT O2A 2 PA 2HOA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1H5 2H5 3H5 CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C3* 4 C4* C2* N3* H3* CONECT N3* 2 C3* N4* CONECT N4* 2 N3* N5* CONECT N5* 1 N4* CONECT 1H5 1 C5A CONECT 2H5 1 C5A CONECT 3H5 1 C5A CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOA 1 O2A CONECT HBA 1 B1A CONECT 2HOB 1 O2B CONECT 2HOG 1 O2G CONECT 3HOG 1 O3G END HET ABT 48 HETNAM ABT 3'-AZIDO-3'-DEOXY-THYMIDINE-5'-ALPHA BORANO HETNAM 2 ABT TRIPHOSPHATE FORMUL ABT C10 H17 B1 N5 O12 P3 RESIDUE ABU 16 CONECT N 3 CA H HN2 CONECT CA 4 N CB 1HA 2HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT H 1 N CONECT HN2 1 N CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 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 C14 C4 C13 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 1H4 2H4 CONECT C5 3 C3 O1 O2 CONECT O1 2 C5 HO1 CONECT O2 1 C5 CONECT N2 3 C8 C6 HN2 CONECT C6 3 N2 C7 O4 CONECT C7 4 C6 1H7 2H7 3H7 CONECT O4 1 C6 CONECT C8 4 C13 N2 C2 H8 CONECT C2 4 C8 C9 1H2 2H2 CONECT C9 4 C2 C10 C15 H9 CONECT C10 4 C9 1H10 2H10 3H10 CONECT C15 4 C9 1H15 2H15 3H15 CONECT C14 3 C1 O5 O3 CONECT O3 1 C14 CONECT O5 2 C14 C16 CONECT C16 4 O5 1H16 2H16 3H16 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT H1 1 C1 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H3 1 C3 CONECT H13 1 C13 CONECT H8 1 C8 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT HN2 1 N2 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT HO1 1 O1 END HET ABW 44 HETNAM ABW 5-[1-(ACETYLAMINO)-3-METHYLBUTYL]-2,5-ANHYDRO-3,4- HETNAM 2 ABW DIDEOXY-4-(METHOXYCARBONYL)PENTONIC ACID FORMUL ABW C14 H23 N1 O6 RESIDUE ABX 45 CONECT C1 4 C13 C4 C2 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 1H4 2H4 CONECT C5 3 C3 O1 O2 CONECT O1 2 C5 HO1 CONECT O2 1 C5 CONECT N2 3 C8 C6 HN2 CONECT C6 3 N2 C7 O3 CONECT C7 4 C6 1H7 2H7 3H7 CONECT O3 1 C6 CONECT C8 4 C2 N2 C9 H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT C12 4 C10 1H12 2H12 3H12 CONECT C13 3 C1 O5 O4 CONECT O4 1 C13 CONECT O5 2 C13 C14 CONECT C14 4 O5 1H14 2H14 3H14 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT H1 1 C1 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H3 1 C3 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT HN2 1 N2 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT HO1 1 O1 END HET ABX 45 HETNAM ABX 5-[1-(ACETYLAMINO)-3-METHYLBUTYL]-4-(METHOXYCARBONYL) HETNAM 2 ABX PROLINE FORMUL ABX C14 H24 N2 O5 RESIDUE ABY 51 CONECT C7' 4 O4' 1H7' 2H7' 3H7' 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 1H' 2H' CONECT SG2 2 C' CB2 CONECT CB2 4 SG2 CA2 1HB2 2HB2 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 1HG1 2HG1 CONECT CB1 4 CG1 CA1 1HB1 2HB1 CONECT CA1 4 CB1 N1 1HA1 2HA1 CONECT N1 3 CA1 1HN1 2HN1 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 1HA3 2HA3 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 H32 CONECT 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT 3H7' 1 C7' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT 1H' 1 C' CONECT 2H' 1 C' CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT HA2 1 CA2 CONECT HN2 1 N2 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HA1 1 CA1 CONECT 2HA1 1 CA1 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HN3 1 N3 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT H32 1 O32 END HET ABY 51 HETNAM ABY N-(4-AMINOBUTANOYL)-S-(4-METHOXYBENZYL)-L- HETNAM 2 ABY CYSTEINYLGLYCINE FORMUL ABY C17 H25 N3 O5 S1 RESIDUE ABZ 41 CONECT C1 3 C7 C2 C6 CONECT C7 4 C1 C8 1H7 2H7 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 1HN4 2HN4 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 H5 1 C5 CONECT H4 1 C4 CONECT H10 1 N10 CONECT H26 1 C26 CONECT H25 1 C25 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT HN5 1 N5 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 END HET ABZ 41 HETNAM ABZ 4-[4-AMINO-6-(5-CHLORO-1H-INDOL-4-YLMETHYL)-[1,3,5] HETNAM 2 ABZ TRIAZIN-2-YLAMINO]-BENZONITRILE FORMUL ABZ C19 H14 N7 CL1 RESIDUE AC0 17 CONECT O1 1 C7 CONECT C7 3 O1 C8 C1 CONECT C8 4 C7 1H8 2H8 3H8 CONECT C1 3 C7 C6 C2 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 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 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 3HCA CONECT O3A 2 C3A 3HOA CONECT C4A 4 C3A N4A C5A 4HCA CONECT N4A 3 C4A C1B HN4 CONECT C5A 4 C4A O5 C6A 5HCA CONECT O5 2 C1 C5A CONECT C6A 4 C5A 1H6A 2H6A 3H6A CONECT C1B 4 N4A C2B C7B 1HCB CONECT C2B 4 C1B O2B C3B 2HCB CONECT O2B 2 C2B HO2B CONECT C3B 4 C4 C2B O3B 3HCB CONECT O3B 2 C3B 3HOB CONECT O4 2 C4 HO4 CONECT C5B 3 C4 C7B C6B CONECT C7B 3 C1B C5B HC7 CONECT C6B 4 C5B O6B 1HC6 2HC6 CONECT O6B 2 C6B HO6B CONECT O1 2 C1 HO1 CONECT HO4 1 O4 CONECT HO6B 1 O6B CONECT 1HC6 1 C6B CONECT 2HC6 1 C6B CONECT HC4 1 C4 CONECT 3HCB 1 C3B CONECT 3HOB 1 O3B CONECT 2HCB 1 C2B CONECT HO2B 1 O2B CONECT HC7 1 C7B CONECT 1HCB 1 C1B CONECT HN4 1 N4A CONECT 4HCA 1 C4A CONECT 5HCA 1 C5A CONECT 1H6A 1 C6A CONECT 2H6A 1 C6A CONECT 3H6A 1 C6A CONECT H1 1 C1 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HC2 1 C2 CONECT 3HCA 1 C3A CONECT 3HOA 1 O3A END HET AC1 45 HETSYN AC1 N-[4-HYDROXYMETHYL-CYCLOHEXAN-6-YL-1,2,3-TRIOL]-4,6- HETSYN 2 AC1 DIDEOXY-4-AMINOGLUCOPYRANOSIDE HETNAM AC1 6-METHYL-5-(4,5,6-TRIHYDROXY-3-HYDROXYMETHYL-CYCLOHEX- HETNAM 2 AC1 2-ENYLAMINO)-TETRAHYDRO-PYRAN-2,3,4-TRIOL FORMUL AC1 C13 H23 N1 O8 RESIDUE AC2 27 CONECT C3* 4 O3* C2* 1H3* 2H3* CONECT O3* 2 C3* 3HO* CONECT C2* 4 C3* O1* 1H2* 2H2* CONECT O1* 2 C2* C1* CONECT C1* 4 O1* N9 1H1* 2H1* CONECT N9 3 C1* C4 C8 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 N2 CONECT N2 3 C2 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 1H3* 1 C3* CONECT 2H3* 1 C3* CONECT 3HO* 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT 1H1* 1 C1* CONECT 2H1* 1 C1* CONECT H8 1 C8 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 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 H1 1 O1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 O2 CONECT H6 1 C CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 N3 CONECT H10 1 N3 CONECT H11 1 N2 CONECT H12 1 N2 CONECT H13 1 C5 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 1HB1 2HB1 CONECT CB2 4 CA CG2 1HB2 2HB2 CONECT OXT 2 C HXT CONECT CG1 4 CB1 CG2 1HG1 2HG1 CONECT CG2 4 CB2 CG1 1HG2 2HG2 CONECT H 1 N CONECT HN2 1 N CONECT HXT 1 OXT CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 1HG2 1 CG2 CONECT 2HG2 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 C6 O1 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C7 C5 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 1H8 2H8 3H8 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 END HET AC6 18 HETNAM AC6 P-HYDROXYACETOPHENONE FORMUL AC6 C8 H8 O2 RESIDUE AC9 43 CONECT CR 6 O2 O1 O3 O4 O6 O5 CONECT O1 2CR C1 CONECT O2 2CR C3 CONECT O3 2CR C6 CONECT O4 2CR C8 CONECT O5 2CR C11 CONECT O6 2CR C13 CONECT C1 3 O1 C2 C4 CONECT C2 3 C1 H2 C3 CONECT C3 3 O2 C2 C5 CONECT C4 4 C1 1H4 2H4 3H4 CONECT C5 4 C3 1H5 2H5 3H5 CONECT C6 3 O3 C7 C9 CONECT C7 3 C6 C8 H7 CONECT C8 3 O4 C7 C10 CONECT C9 4 C6 1H9 2H9 3H9 CONECT C10 4 C8 1H10 2H10 3H10 CONECT C11 3 O5 C12 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 O6 C12 C15 CONECT C14 4 C11 1H14 2H14 3H14 CONECT C15 4 C13 1H15 2H15 3H15 CONECT H2 1 C2 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT H12 1 C12 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 END HET AC9 43 HETNAM AC9 TRISACETYLACETONATOCHROMIUM(III) FORMUL AC9 C15 H21 O6 CR1 RESIDUE ACA 22 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 N6 1H6 2H6 CONECT N6 3 C6 1HN6 2HN6 CONECT HO2 1 O2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1HN6 1 N6 CONECT 2HN6 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 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 N2 H2 CONECT N2 3 C2 1HN2 2HN2 CONECT C3 4 C2 C4 C H3 CONECT C 3 C3 O OXT CONECT O 1 C CONECT C4 4 C3 1H4 2H4 3H4 CONECT OXT 2 C HXT CONECT HO2 1 O2 CONECT H2 1 C2 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 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 O6 N2 C3 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 2H5 1H5 CONECT O6 1 C1 CONECT N7 3 C3 C8 H7 CONECT C8 3 N7 C9 O27 CONECT C9 4 C8 C10 2H9 1H9 CONECT C10 4 C9 C13 2H10 1H10 CONECT C13 4 C10 C16 2H13 1H13 CONECT C16 4 C13 N19 C20 H16 CONECT N19 4 C16 3H19 2H19 1H19 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 2H35 1H35 CONECT S37 2 C35 H37 CONECT S41 2 C5 C42 CONECT C42 4 S41 3H42 2H42 1H42 CONECT H2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 2H5 1 C5 CONECT 1H5 1 C5 CONECT H7 1 N7 CONECT 2H9 1 C9 CONECT 1H9 1 C9 CONECT 2H10 1 C10 CONECT 1H10 1 C10 CONECT 2H13 1 C13 CONECT 1H13 1 C13 CONECT H16 1 C16 CONECT 3H19 1 N19 CONECT 2H19 1 N19 CONECT 1H19 1 N19 CONECT H25 1 O25 CONECT H37 1 S37 CONECT 2H35 1 C35 CONECT 1H35 1 C35 CONECT 3H42 1 C42 CONECT 2H42 1 C42 CONECT 1H42 1 C42 CONECT H21 1 O21 END HET ACC 48 HETNAM ACC N-[N-[2-AMINO-6-OXO-HEXANOIC ACID-6-YL]CYSTEINYL]-S- HETNAM 2 ACC METHYLCYSTEINE FORMUL ACC C13 H24 N3 O6 S2 1+ RESIDUE ACD 54 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 1H20 2H20 3H20 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT HO2 1 O2 END HET ACD 54 HETNAM ACD ARACHIDONIC ACID FORMUL ACD C20 H32 O2 RESIDUE ACE 6 CONECT C 2 O CH3 CONECT O 1 C CONECT CH3 4 C 1H 2H 3H CONECT 1H 1 CH3 CONECT 2H 1 CH3 CONECT 3H 1 CH3 END HET ACE 6 HETNAM ACE ACETYL GROUP FORMUL ACE C2 H3 O1 RESIDUE ACF 50 CONECT C1 3 C2 O3 N8 CONECT C2 4 C1 N7 H2 C4 CONECT C4 4 C2 1H4 2H4 C5 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C9 H6 N7 CONECT C9 4 C6 O11 1H9 2H9 CONECT O3 1 C1 CONECT N7 3 C2 C6 HN7 CONECT N8 3 C1 C20 C17 CONECT C10 3 C16 O11 C12 CONECT O11 2 C9 C10 CONECT C12 3 C10 CL23 C13 CONECT C13 3 C12 H13 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C24 C16 CONECT C16 3 C10 C15 H16 CONECT C17 4 N8 C18 H17 C21 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 N8 C19 1H20 2H20 CONECT C21 4 C17 1H21 2H21 N22 CONECT N22 3 C21 1H22 2H22 CONECT C24 3 C15 O26 O25 CONECT CL23 1 C12 CONECT O25 1 C24 CONECT O26 2 C24 HO26 CONECT HO26 1 O26 CONECT H16 1 C16 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H2 1 C2 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H17 1 C17 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 N22 CONECT 2H22 1 N22 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H13 1 C13 CONECT H14 1 C14 END HET ACF 50 HETNAM ACF 3-{[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL] HETNAM 2 ACF CARBONYL}PYRROLIDIN-2-YL]METHOXY}-4-CHLOROBENZOIC ACID FORMUL ACF C18 H24 N3 O4 CL1 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 1H6A 2H6A CONECT C7A 3 C1A C5A H7A CONECT O2A 2 C2A 2HOA CONECT O3A 2 C3A 3HOA CONECT O4A 2 C4A C1E CONECT O6A 2 C6A 6HOA 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 1H6B 2H6B 3H6B CONECT N4B 3 C1A C4B HN4 CONECT O2B 2 C2B 2HOB CONECT O3B 2 C3B 3HOB 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 1H6C 2H6C CONECT O2C 2 C2C 2HOC CONECT O3C 2 C3C 3HOC CONECT O4C 2 C1B C4C CONECT O5C 2 C1C C5C CONECT O6C 2 C6C 6HOC 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 1H6D 2H6D CONECT O1D 2 C1D 1HOD CONECT O2D 2 C2D 2HOD CONECT O3D 2 C3D 3HOD CONECT O4D 2 C1C C4D CONECT O5D 2 C1D C5D CONECT O6D 2 C6D 6HOD 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 1H6E 2H6E 3H6E CONECT O2E 2 C2E 2HOE CONECT O3E 2 C3E 3HOE CONECT O4E 2 C4E 4HOE CONECT O5E 2 C1E C5E CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT 1H6A 1 C6A CONECT 2H6A 1 C6A CONECT H7A 1 C7A CONECT 2HOA 1 O2A CONECT 3HOA 1 O3A CONECT 6HOA 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT 1H6B 1 C6B CONECT 2H6B 1 C6B CONECT 3H6B 1 C6B CONECT HN4 1 N4B CONECT 2HOB 1 O2B CONECT 3HOB 1 O3B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT 1H6C 1 C6C CONECT 2H6C 1 C6C CONECT 2HOC 1 O2C CONECT 3HOC 1 O3C CONECT 6HOC 1 O6C CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT H5D 1 C5D CONECT 1H6D 1 C6D CONECT 2H6D 1 C6D CONECT 1HOD 1 O1D CONECT 2HOD 1 O2D CONECT 3HOD 1 O3D CONECT 6HOD 1 O6D CONECT H1E 1 C1E CONECT H2E 1 C2E CONECT H3E 1 C3E CONECT H4E 1 C4E CONECT H5E 1 C5E CONECT 1H6E 1 C6E CONECT 2H6E 1 C6E CONECT 3H6E 1 C6E CONECT 2HOE 1 O2E CONECT 3HOE 1 O3E CONECT 4HOE 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 1H2 2H2 CONECT C3 4 C2 O4 1H3 2H3 CONECT O4 2 C3 C5 CONECT C5 3 O4 C6 O7 CONECT O7 1 C5 CONECT C6 4 C5 1H6 2H6 3H6 CONECT C8 4 N1 1H8 2H8 3H8 CONECT C9 4 N1 1H9 2H9 3H9 CONECT C10 4 N1 1H10 2H10 3H10 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 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 1H6 2H6 CONECT C7 3 C1 C5 H7 CONECT N1 3 C1 1HN1 2HN1 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT H7 1 C7 CONECT 1HN1 1 N1 CONECT 2HN1 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 C10 C8 H9 CONECT C14 3 C10 N1 C13 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 N1 O5 CL1 F3 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* 1H3* 2H3* 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 1H6N 2H6N 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 H2* 1 C2* CONECT H5* 1 C5* CONECT H4* 1 C4* CONECT 1H3* 1 C3* CONECT 2H3* 1 C3* CONECT H1* 1 C1* CONECT H3* 1 O3* CONECT H8 1 C8 CONECT 1H6N 1 N6 CONECT 2H6N 1 N6 CONECT H2 1 C2 CONECT HO1 1 O1P END HET ACK 34 HETNAM ACK (3AR,4R,6R,6AR)-4-(6-AMINO-9H-PURIN-9-YL)-6- HETNAM 2 ACK (HYDROXYMETHYL)TETRAHYDROFURO[3,4-D][1,3,2] HETNAM 3 ACK DIOXAPHOSPHOL-2-OL 2-OXIDE FORMUL ACK C10 H12 N5 O6 P1 RESIDUE ACL 28 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG NE 1HD 2HD CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HN1 CONECT NH2 3 CZ 1HN2 2HN2 CONECT C 3 CA CM O CONECT O 1 C CONECT CM 4 C 1HM 2HM CL CONECT CL 1 CM CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT HNE 1 NE CONECT HN1 1 NH1 CONECT 1HN2 1 NH2 CONECT 2HN2 1 NH2 CONECT 1HM 1 CM CONECT 2HM 1 CM END HET ACL 28 HETNAM ACL DEOXY-CHLOROMETHYL-ARGININE FORMUL ACL C7 H15 N4 O1 CL1 RESIDUE ACM 9 CONECT C1 3 C2 O N CONECT O 1 C1 CONECT N 3 C1 1HN 2HN CONECT C2 4 C1 1H2 2H2 3H2 CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 END HET ACM 9 HETNAM ACM ACETAMIDE FORMUL ACM C2 H5 N1 O1 RESIDUE ACN 10 CONECT C 3 C1 C2 O CONECT O 1 C CONECT C1 4 C 1H1 2H1 3H1 CONECT C2 4 C 1H2 2H2 3H2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 END HET ACN 10 HETNAM ACN ACETONE FORMUL ACN C3 H6 O1 RESIDUE ACO 89 CONECT AN1 2AC2 AC6 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN3 AC5 AN9 CONECT AC5 3AC4 AC6 AN7 CONECT AC6 3AN1 AC5 AN6 CONECT AN6 3AC6 AH61 AH62 CONECT AN7 2AC5 AC8 CONECT AC8 3AN7 AN9 AH8 CONECT AN9 3AC4 AC8 AC1* CONECT AC1* 4AN9 AC2* AO4* AH1* CONECT AC2* 4AC1* AC3* AO2* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC3* 4AC2* AC4* AO3* AH3* CONECT AO3* 2AC3* AP3* CONECT AP3* 4AO3* AO7 AO8 AO9 CONECT AO7 1AP3* CONECT AO8 2AP3* 8HOA CONECT AO9 2AP3* 9HOA CONECT AC4* 4AC3* AC5* AO4* AH4* CONECT AO4* 2AC1* AC4* CONECT AC5* 4AC4* AO5* AH51 AH52 CONECT AO5* 2AC5* AP1 CONECT AP1 4AO5* AO1 AO2 AO3 CONECT AO1 1AP1 CONECT AO2 2AP1 2HOA CONECT AO3 2AP1 AP2 CONECT AP2 4AO3 AO4 AO5 AO6 CONECT AO4 1AP2 CONECT AO5 2AP2 5HOA CONECT AO6 2AP2 PC12 CONECT PC11 4PC10 PC12 PC13 PC14 CONECT PC12 4AO6 PC11 1H12 2H12 CONECT PC13 4PC11 1H13 2H13 3H13 CONECT PC14 4PC11 1H14 2H14 3H14 CONECT PC10 4PC11 PC9 PO10 H10 CONECT PO10 2PC10 HO1 CONECT PC9 3PC10 PO9 PN8 CONECT PO9 1PC9 CONECT PN8 3PC9 PC7 HN8 CONECT PC7 4PN8 PC6 1H7 2H7 CONECT PC6 4PC7 PC5 1H6 2H6 CONECT PC5 3PC6 PN4 PO5 CONECT PO5 1PC5 CONECT PN4 3PC5 PC3 HN4 CONECT PC3 4PN4 PC2 1H3 2H3 CONECT PC2 4PC3 PS1 1H2 2H2 CONECT PS1 2PC2 C CONECT C 3PS1 CH3 O CONECT O 1 C CONECT CH3 4 C 1HH3 2HH3 3HH3 CONECT AH2 1AC2 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH8 1AC8 CONECT AH1* 1AC1* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH3* 1AC3* CONECT 8HOA 1AO8 CONECT 9HOA 1AO9 CONECT AH4* 1AC4* CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT 2HOA 1AO2 CONECT 5HOA 1AO5 CONECT 1H12 1PC12 CONECT 2H12 1PC12 CONECT 1H13 1PC13 CONECT 2H13 1PC13 CONECT 3H13 1PC13 CONECT 1H14 1PC14 CONECT 2H14 1PC14 CONECT 3H14 1PC14 CONECT H10 1PC10 CONECT HO1 1PO10 CONECT HN8 1PN8 CONECT 1H7 1PC7 CONECT 2H7 1PC7 CONECT 1H6 1PC6 CONECT 2H6 1PC6 CONECT HN4 1PN4 CONECT 1H3 1PC3 CONECT 2H3 1PC3 CONECT 1H2 1PC2 CONECT 2H2 1PC2 CONECT 1HH3 1 CH3 CONECT 2HH3 1 CH3 CONECT 3HH3 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 C3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG 2HOG CONECT O3G 2 PG 3HOG CONECT PB 4 O1B O2B C3B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT C3B 4 PG PB 1H3B 2H3B CONECT PA 4 O1A O2A O3A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PB PA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOG 1 O2G CONECT 3HOG 1 O3G CONECT 2HOB 1 O2B CONECT 1H3B 1 C3B CONECT 2H3B 1 C3B CONECT 2HOA 1 O2A CONECT 1H5* 1 C5* CONECT 2H5* 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 H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 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 C3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG 2HOG CONECT O3G 2 PG PD CONECT PB 4 O1B O2B C3B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT C3B 4 PG PB 1H3B 2H3B CONECT PA 4 O1A O2A O3A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PB PA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN6 2HN6 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 2HOD CONECT O3D 2 PD 3HOD CONECT 2HOG 1 O2G CONECT 2HOB 1 O2B CONECT 1H3B 1 C3B CONECT 2H3B 1 C3B CONECT 2HOA 1 O2A CONECT 1H5* 1 C5* CONECT 2H5* 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 H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT 2HOD 1 O2D CONECT 3HOD 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 1H6A 2H6A CONECT C7A 3 C1A C5A H7A CONECT O2A 2 C2A 2HOA CONECT O3A 2 C3A 3HOA CONECT O4A 2 C4A 4HOA CONECT O6A 2 C6A 6HOA 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 1H6B 2H6B 3H6B CONECT N4B 3 C1A C4B HN4 CONECT O2B 2 C2B 2HOB CONECT O3B 2 C3B 3HOB 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 1H6C 2H6C CONECT O2C 2 C2C 2HOC CONECT O3C 2 C3C 3HOC CONECT O4C 2 C1B C4C CONECT O5C 2 C1C C5C CONECT O6C 2 C6C 6HOC CONECT C1D 4 C2D O5D O1D 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 1H6D 2H6D CONECT O1D 2 C1D 1HOD CONECT O2D 2 C2D 2HOD CONECT O3D 2 C3D 3HOD CONECT O4D 2 C1C C4D CONECT O5D 2 C1D C5D CONECT O6D 2 C6D 6HOD CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT 1H6A 1 C6A CONECT 2H6A 1 C6A CONECT H7A 1 C7A CONECT 2HOA 1 O2A CONECT 3HOA 1 O3A CONECT 4HOA 1 O4A CONECT 6HOA 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT 1H6B 1 C6B CONECT 2H6B 1 C6B CONECT 3H6B 1 C6B CONECT HN4 1 N4B CONECT 2HOB 1 O2B CONECT 3HOB 1 O3B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT 1H6C 1 C6C CONECT 2H6C 1 C6C CONECT 2HOC 1 O2C CONECT 3HOC 1 O3C CONECT 6HOC 1 O6C CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT H5D 1 C5D CONECT 1H6D 1 C6D CONECT 2H6D 1 C6D CONECT 1HOD 1 O1D CONECT 2HOD 1 O2D CONECT 3HOD 1 O3D CONECT 6HOD 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 2H1 1H1 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 2H6 1H6 CONECT C7 4 C6 C10 2H7 1H7 CONECT C10 4 C7 C13 2H10 1H10 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 2H24 1H24 CONECT S25 3 C24 O28 C29 CONECT O28 1 S25 CONECT C29 4 S25 3H29 2H29 1H29 CONECT O35 2 C23 H35 CONECT O36 1 C23 CONECT C42 4 C18 N21 S44 H42 CONECT S44 2 C42 H44 CONECT 2H1 1 N1 CONECT 1H1 1 N1 CONECT H2 1 C2 CONECT H4O 1 O4 CONECT 2H6 1 C6 CONECT 1H6 1 C6 CONECT 2H7 1 C7 CONECT 1H7 1 C7 CONECT 2H10 1 C10 CONECT 1H10 1 C10 CONECT H16 1 N16 CONECT H18 1 C18 CONECT H22 1 C22 CONECT 2H24 1 C24 CONECT 1H24 1 C24 CONECT 3H29 1 C29 CONECT 2H29 1 C29 CONECT 1H29 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- HETNAM 2 ACS AMINO-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 1H 2H 3H CONECT 1H 1 CH3 CONECT 2H 1 CH3 CONECT 3H 1 CH3 END HET ACT 7 HETNAM ACT ACETATE ION FORMUL ACT C2 H3 O2 1- RESIDUE ACV 49 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 N14 H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C7 1H4 2H4 CONECT C7 4 C4 C10 1H7 2H7 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 1HNE 2HNE CONECT O15 1 C10 CONECT C16 4 C12 S17 1H16 2H16 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 1H33 2H33 3H33 CONECT C37 4 C32 1H37 2H37 3H37 CONECT O42 1 C31 CONECT O43 2 C31 HO CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT HNB 1 N11 CONECT H12 1 C12 CONECT 1HNE 1 N14 CONECT 2HNE 1 N14 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT HOJ 1 O19 CONECT HNT 1 N29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT HO 1 O43 CONECT HS7 1 S17 END HET ACV 49 HETNAM ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE FORMUL ACV C14 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 1H6A 2H6A CONECT O1A 2 C1A C4B CONECT O2A 2 C2A AHO2 CONECT O3A 2 C3A AHO3 CONECT O5A 2 C1A C5A CONECT O6A 2 C6A AHO6 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 1H6B 2H6B CONECT O1B 2 C1B C4C CONECT O2B 2 C2B BHO2 CONECT O3B 2 C3B BHO3 CONECT O5B 2 C1B C5B CONECT O6B 2 C6B BHO6 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 1H6C 2H6C CONECT O1C 2 C1C C4D CONECT O2C 2 C2C CHO2 CONECT O3C 2 C3C CHO3 CONECT O5C 2 C1C C5C CONECT O6C 2 C6C CHO6 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 1H6D 2H6D CONECT O1D 2 C1D C4E CONECT O2D 2 C2D DHO2 CONECT O3D 2 C3D DHO3 CONECT O5D 2 C1D C5D CONECT O6D 2 C6D DHO6 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 1H6E 2H6E CONECT O1E 2 C1E C4F CONECT O2E 2 C2E EHO2 CONECT O3E 2 C3E EHO3 CONECT O5E 2 C1E C5E CONECT O6E 2 C6E EHO6 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 1H6F 2H6F CONECT O1F 2 C4A C1F CONECT O2F 2 C2F FHO2 CONECT O3F 2 C3F FHO3 CONECT O5F 2 C1F C5F CONECT O6F 2 C6F FHO6 CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT 1H6A 1 C6A CONECT 2H6A 1 C6A CONECT AHO2 1 O2A CONECT AHO3 1 O3A CONECT AHO6 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT 1H6B 1 C6B CONECT 2H6B 1 C6B CONECT BHO2 1 O2B CONECT BHO3 1 O3B CONECT BHO6 1 O6B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT 1H6C 1 C6C CONECT 2H6C 1 C6C CONECT CHO2 1 O2C CONECT CHO3 1 O3C CONECT CHO6 1 O6C CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT H5D 1 C5D CONECT 1H6D 1 C6D CONECT 2H6D 1 C6D CONECT DHO2 1 O2D CONECT DHO3 1 O3D CONECT DHO6 1 O6D CONECT H1E 1 C1E CONECT H2E 1 C2E CONECT H3E 1 C3E CONECT H4E 1 C4E CONECT H5E 1 C5E CONECT 1H6E 1 C6E CONECT 2H6E 1 C6E CONECT EHO2 1 O2E CONECT EHO3 1 O3E CONECT EHO6 1 O6E CONECT H1F 1 C1F CONECT H2F 1 C2F CONECT H3F 1 C3F CONECT H4F 1 C4F CONECT H5F 1 C5F CONECT 1H6F 1 C6F CONECT 2H6F 1 C6F CONECT FHO2 1 O2F CONECT FHO3 1 O3F CONECT FHO6 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 1H 2H 3H CONECT 1H 1 CH3 CONECT 2H 1 CH3 CONECT 3H 1 CH3 CONECT HXT 1 OXT END HET ACY 8 HETNAM ACY ACETIC ACID FORMUL ACY C2 H4 O2 RESIDUE ACZ 30 CONECT NH 3 CZ 1HNH 2HNH CONECT CZ 4 NH CE2 CE1 HCZ CONECT CE2 3 CZ CD2 2HE2 CONECT CD2 3 CE2 CG 2HD2 CONECT CG 4 CD2 CD1 CX HCG CONECT CD1 3 CG CE1 1HD1 CONECT CE1 3 CZ CD1 1HE1 CONECT CX 4 CG CB 1HCX 2HCX CONECT CB 4 CX CA 1HCB 2HCB CONECT CA 4 CB N C HCA CONECT N 3 CA 1HN 2HN CONECT C 3 CA O2 O CONECT O2 2 C HO2 CONECT O 1 C CONECT 1HNH 1 NH CONECT 2HNH 1 NH CONECT 1HN 1 N CONECT 2HN 1 N CONECT HCZ 1 CZ CONECT 1HE1 1 CE1 CONECT 2HE2 1 CE2 CONECT 1HD1 1 CD1 CONECT 2HD2 1 CD2 CONECT HCG 1 CG CONECT HCA 1 CA CONECT HO2 1 O2 CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT 1HCX 1 CX CONECT 2HCX 1 CX 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 AD2 41 CONECT P1 4 O1P O2P O5' O3P CONECT O1P 1 P1 CONECT O2P 2 P1 2HOP CONECT O5' 2 P1 C5' CONECT P2 4 O5P O4P O6P O3' CONECT O5P 2 P2 5HOP CONECT O4P 1 P2 CONECT O6P 2 P2 6HOP 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 1H6 2H6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' 1H2' 2H2' CONECT C5' 4 O5' C4' 1H5' 2H5' 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 O3P 2 P1 3HOP CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT 5HOP 1 O5P CONECT 6HOP 1 O6P CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1H6 1 N6 CONECT 2H6 1 N6 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* 1H5* 2H5* 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 1HN6 2HN6 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 1H5* 1 C5* CONECT 2H5* 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 H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H3 1 C3 END HET AD3 33 HETNAM AD3 3-DEAZA-ADENOSINE FORMUL AD3 C11 H14 N4 O4 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 HA 1 O1 CONECT H3 1 C3 CONECT HB 1 O2 CONECT H4 1 C4 CONECT HC 1 O3 CONECT H5 1 C5 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 1HN4 2HN4 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 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT HN5 1 N5 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- HETNAM 2 ADB YLAMINO]-BENZONITRILE FORMUL ADB C16 H10 N6 O1 CL2 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 1HN6 2HN6 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 1HN6 1 N6 CONECT 2HN6 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 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 CM2 H2 CONECT CM2 4 C2 1HM2 2HM2 3HM2 CONECT C3 4 C2 C4 N3 H3 CONECT N3 3 C3 1HN3 2HN3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 CM6 H6 CONECT CM6 4 C6 1HM6 2HM6 3HM6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 CM8 H8 CONECT CM8 4 C8 1HM8 2HM8 3HM8 CONECT C9 4 C8 O9 C' H9 CONECT O9 2 C9 CM9 CONECT CM9 4 O9 1HM9 2HM9 3HM9 CONECT C' 4 C9 C1' 1H' 2H' 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 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT H3 1 C3 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H6 1 C6 CONECT 1HM6 1 CM6 CONECT 2HM6 1 CM6 CONECT 3HM6 1 CM6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT 1HM8 1 CM8 CONECT 2HM8 1 CM8 CONECT 3HM8 1 CM8 CONECT H9 1 C9 CONECT 1HM9 1 CM9 CONECT 2HM9 1 CM9 CONECT 3HM9 1 CM9 CONECT 1H' 1 C' CONECT 2H' 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 N1 N6 CONECT N6 3 C6 1HN6 2HN6 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 1HN6 1 N6 CONECT 2HN6 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 N7 H2 C4 CONECT C4 4 C2 1H4 2H4 C5 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C9 H6 N7 CONECT C9 4 C6 O11 1H9 2H9 CONECT O3 1 C1 CONECT N7 3 C2 C6 HN7 CONECT N8 3 C1 C15 C12 CONECT C10 3 C20 O11 C16 CONECT O11 2 C9 C10 CONECT C12 4 N8 C13 H12 C21 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 N8 C14 1H15 2H15 CONECT C16 3 C10 C17 C24 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C23 C19 CONECT C19 3 C18 H19 C20 CONECT C20 3 C10 C19 H20 CONECT C21 4 C12 1H21 2H21 N22 CONECT N22 3 C21 1H22 2H22 CONECT C23 3 C18 O28 O29 CONECT C24 4 C16 C26 C25 C27 CONECT C25 4 C24 1H25 2H25 3H25 CONECT C26 4 C24 1H26 2H26 3H26 CONECT C27 4 C24 1H27 2H27 3H27 CONECT O28 2 C23 HO28 CONECT O29 1 C23 CONECT HO28 1 O28 CONECT H19 1 C19 CONECT H20 1 C20 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H2 1 C2 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H12 1 C12 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 N22 CONECT 2H22 1 N22 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H17 1 C17 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 END HET ADF 62 HETNAM ADF 4-{[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL] HETNAM 2 ADF CARBONYL}PYRROLIDIN-2-YL]METHOXY}-3-TERT-BUTYLBENZOIC HETNAM 3 ADF 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 1H3 2H3 3H3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT C6 4 C5 O6 1H6 2H6 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 1H3 1 N3 CONECT 2H3 1 N3 CONECT 3H3 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT 1H6 1 C6 CONECT 2H6 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 1H4 2H4 CONECT C5 3 C4 C6 C7 CONECT C6 4 C5 O6 1H6 2H6 CONECT C7 3 C1 C5 1H7 CONECT N1 3 C1 2HN1 2HN2 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O6 2 C6 HO6 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H1 1 C1 CONECT 2HN1 1 N1 CONECT 2HN2 1 N1 CONECT 1H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 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 2HOB CONECT O3B 2 PB 3HOB CONECT PA 4 O1A O2A O3A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PB PA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* 1H3* 2H3* CONECT C2* 4 C3* C1* 1H2* 2H2* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 3HOB 1 O3B CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT 1H3* 1 C3* CONECT 2H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT 1HN6 1 N6 CONECT 2HN6 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 107 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' 1H5' 2H5' C4' CONECT C4' 4 C5' H4' O4' C3' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' H1' N9 C2' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 H2 N1 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 1HN6 2HN6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' H2' O2' C3' CONECT O2' 2 C2' 2HO' CONECT C3' 4 C4' C2' H3' O3' CONECT O3' 2 C3' 3HO' CONECT N1N 3 C6N C2N C1R CONECT C6N 3 N1N H6N C5N CONECT C5N 3 C6N H5N C4N CONECT C4N 3 C5N H4N C3N CONECT C3N 3 C4N C2N C7N CONECT C2N 3 N1N C3N H2N CONECT C7N 4 C3N H7N O7N O2P CONECT O7N 2 C7N 7HON CONECT O5R 2 PB C5R CONECT C5R 4 O5R 1H5R 2H5R C4R CONECT C4R 4 C5R H4R O4R C3R CONECT O4R 2 C4R C1R CONECT C1R 4 N1N O4R H1R C2R CONECT C2R 4 C1R H2R O2R C3R CONECT O2R 2 C2R 2HOR CONECT C3R 4 C4R C2R H3R O3R CONECT O3R 2 C3R 3HOR 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 1H5S 2H5S C4S CONECT C4S 4 C5S H4S O4S C3S CONECT O4S 2 C4S C1S CONECT C1S 4 O4S H1S N9X C2S CONECT N9X 3 C1S C4X C8X CONECT C4X 3 N9X N3X C5X CONECT N3X 2 C4X C2X CONECT C2X 3 N3X H2X N1X CONECT N1X 2 C2X C6X CONECT C6X 3 N1X N6X C5X CONECT N6X 3 C6X 1HX6 2HX6 CONECT C5X 3 C4X C6X N7X CONECT N7X 2 C5X C8X CONECT C8X 3 N9X N7X H8X CONECT C2S 4 C1S H2S O2S C3S CONECT O2S 2 C2S 2HOS CONECT C3S 4 C4S C2S H3S O3S CONECT O3S 2 C3S 3HOS CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT 2HO' 1 O2' CONECT H3' 1 C3' CONECT 3HO' 1 O3' CONECT H6N 1 C6N CONECT H5N 1 C5N CONECT H4N 1 C4N CONECT H2N 1 C2N CONECT 1H5R 1 C5R CONECT 2H5R 1 C5R CONECT H4R 1 C4R CONECT H1R 1 C1R CONECT H2R 1 C2R CONECT 2HOR 1 O2R CONECT H3R 1 C3R CONECT 3HOR 1 O3R CONECT 1H5S 1 C5S CONECT 2H5S 1 C5S CONECT H4S 1 C4S CONECT H1S 1 C1S CONECT H2X 1 C2X CONECT H8X 1 C8X CONECT H2S 1 C2S CONECT 2HOS 1 O2S CONECT H3S 1 C3S CONECT 3HOS 1 O3S CONECT 7HON 1 O7N CONECT H7N 1 C7N CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT 1HX6 1 N6X CONECT 2HX6 1 N6X CONECT HOA 1 O2A CONECT HOB 1 O2B CONECT HOP 1 O3P END HET ADJ 107 HETSYN ADJ NADP-A HETNAM ADJ NICOTINAMIDE-ADENINE-DINUCLEOTIDE-ADENYLATE HETNAM 2 ADJ INTERMEDIATE FORMUL ADJ C31 H41 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 HC2 N1 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 1HN6 2HN6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C3A 4 N3 1H3A 2H3A 3H3A CONECT HC2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H8 1 C8 CONECT 1H3A 1 C3A CONECT 2H3A 1 C3A CONECT 3H3A 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 1H10 2H10 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 1H15 2H15 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 HO1 1 O1 CONECT HC6 1 C6 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT HC13 1 C13 CONECT HC14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 END HET ADL 33 HETSYN ADL ACETYL DITHRANOL HETNAM ADL (1,8-DIHYDROXY-9-OXO-9,10-DIHYDRO-ANTHRACEN-2-YL)- HETNAM 2 ADL ACETIC ACID FORMUL ADL C16 H12 O5 RESIDUE ADM 26 CONECT C1 4 C2 C8 C9 H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 C10 H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 C9 H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 C10 H7 CONECT C8 4 C1 C7 1H8 2H8 CONECT C9 4 C1 C5 1H9 2H9 CONECT C10 4 C3 C7 1H10 2H10 CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 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* 1H5* 2H5* 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 1HN6 2HN6 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 1H5* 1 C5* CONECT 2H5* 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 H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 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 1H4 2H4 CONECT C5 4 C4 C6 C9 H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 C10 H7 CONECT C8 4 C1 C7 1H8 2H8 CONECT C9 4 C1 C5 1H9 2H9 CONECT C10 4 C3 C7 1H10 2H10 CONECT O2 1 C2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 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 2HOB CONECT O3B 2 PB 3HOB CONECT PA 4 O1A O2A O3A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PB PA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 3HOB 1 O3B CONECT 1H5* 1 C5* CONECT 2H5* 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 1HN6 1 N6 CONECT 2HN6 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 2HOB CONECT O3B 2 PB C1' CONECT PA 4 O1A O2A O3A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PB PA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN6 2HN6 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' 1H6' 2H6' 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 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 1H5* 1 C5* CONECT 2H5* 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 1HN6 1 N6 CONECT 2HN6 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 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 'HO2 1 O2' CONECT 'HO3 1 O3' CONECT 'HO4 1 O4' CONECT 'HO6 1 O6' END HET ADQ 63 HETSYN ADQ ADENOSINE-5'-MONOPHOSPHATE GLUCOPYRANOSYL- HETSYN 2 ADQ MONOPHOSPHATE 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 1H1 2H1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C C3 O4 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C N6 1H5 2H5 CONECT N6 3 C5 1H6 2H6 CONECT HC 1 C CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H2 1 N2 CONECT 2H2 1 N2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 N6 CONECT 2H6 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 2HSP CONECT S3P 2 P 3HSP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HSP 1 S2P CONECT 3HSP 1 S3P CONECT 1H5* 1 C5* CONECT 2H5* 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 H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 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 N3 O2 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 1HM5 2HM5 3HM5 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* 1H5* 2H5* 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* 1H9* 2H9* 3H9* CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT HN3 1 N3 CONECT 1HM5 1 C5M CONECT 2HM5 1 C5M CONECT 3HM5 1 C5M CONECT H6 1 C6 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT *HO5 1 O5* CONECT *HN3 1 N3* CONECT 1H9* 1 C9* CONECT 2H9* 1 C9* CONECT 3H9* 1 C9* 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 N3 O2 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* 1H5* 2H5* 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* 1H9* 2H9* 3H9* 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 H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT *HO2 1 O2* CONECT *HO5 1 O5* CONECT *HN3 1 N3* CONECT 1H9* 1 C9* CONECT 2H9* 1 C9* CONECT 3H9* 1 C9* 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* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* 4H* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* O3* C2* 3H* CONECT O3* 2 C3* 3HO* CONECT C2* 4 C3* O2* C1* 2H* CONECT O2* 2 C2* 2HO* CONECT C1* 4 O4* C2* N9 1H* 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 1H6 2H6 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 1HX 2HX CONECT PB 4 CX O1B OR5 O2B CONECT O1B 1 PB CONECT OR5 2 PB CR5 CONECT CR5 4 OR5 CR4 1H5R 2H5R CONECT CR4 4 CR5 OR4 CR3 4HR CONECT OR4 2 CR4 CR1 CONECT CR3 4 CR4 OR3 CR2 3HR CONECT OR3 2 CR3 3HOR CONECT CR2 4 CR3 OR2 CR1 2HR CONECT OR2 2 CR2 2HOR CONECT CR1 4 OR4 CR2 OR1 1HR CONECT OR1 2 CR1 1HOR CONECT O2A 2 PA 2HOA CONECT O2B 2 PB 2HOB CONECT O1A 1 PA CONECT 1H* 1 C1* CONECT 1H6 1 N6 CONECT 2H6 1 N6 CONECT H8 1 C8 CONECT H2 1 C2 CONECT 2H* 1 C2* CONECT 3H* 1 C3* CONECT 3HO* 1 O3* CONECT 4H* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 3HOR 1 OR3 CONECT 2HR 1 CR2 CONECT 2HOR 1 OR2 CONECT 1H5R 1 CR5 CONECT 3HR 1 CR3 CONECT 4HR 1 CR4 CONECT 2H5R 1 CR5 CONECT 1HOR 1 OR1 CONECT 1HX 1 CX CONECT 2HX 1 CX CONECT 1HR 1 CR1 CONECT 2HO* 1 O2* END HET ADV 61 HETSYN ADV AMPCPR; {[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROXY- HETSYN 2 ADV TETRAHYDRO-FURAN-2-YLMETHOXY]-HYDROXY- HETSYN 3 ADV PHOSPHORYLMETHYL}-PHOSPHONIC ACID MONO-(3,4,5- HETSYN 4 ADV TRIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHYL) 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 2HOB CONECT O3B 2 WB 3HOB CONECT WA 4 O1A O2A O3A O5* CONECT O1A 1 WA CONECT O2A 2 WA 2HOA CONECT O3A 2 WB WA CONECT O5* 2 WA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 3HOB 1 O3B CONECT 1H5* 1 C5* CONECT 2H5* 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 1HN6 1 N6 CONECT 2HN6 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 3HOB CONECT PA 4 O1A O2A O3A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 SB PA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOA 1 O2A CONECT 3HOB 1 O3B CONECT 1H5* 1 C5* CONECT 2H5* 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 1HN6 1 N6 CONECT 2HN6 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* 1H5* 2H5* 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 1HN6 2HN6 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H2* 1 C2* CONECT *HO2 1 O2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 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 1H6N 2H6N 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 1H1* 2H1* 3H1* CONECT H8 1 C8 CONECT 1H1* 1 C1* CONECT 2H1* 1 C1* CONECT 3H1* 1 C1* CONECT 1H6N 1 N6 CONECT 2H6N 1 N6 CONECT H2 1 C2 END HET ADZ 18 HETNAM ADZ 9-METHYL-9H-PURIN-6-AMINE FORMUL ADZ C6 H7 N5 RESIDUE AE1 39 CONECT O1 2 HO1 C3 CONECT C3 3 O1 O2 C2 CONECT O2 1 C3 CONECT C2 4 C3 1H2 2H2 C1 CONECT C1 4 C2 H1 N P CONECT N 3 C1 1HN 2HN CONECT P 4 C1 O1P O2P C8 CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT C8 4 P 1H8 2H8 C6 CONECT C6 4 C8 H6 C7 C5 CONECT C7 3 C6 O4 O3 CONECT O4 1 C7 CONECT O3 2 C7 HO3 CONECT C5 4 C6 1H5 2H5 C16 CONECT C16 4 C5 H16 C17 C18 CONECT C17 4 C16 1H17 2H17 3H17 CONECT C18 4 C16 1H18 2H18 3H18 CONECT HO1 1 O1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H1 1 C1 CONECT 1HN 1 N CONECT 2HN 1 N CONECT H1P 1 O1P CONECT H2P 1 O2P CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H6 1 C6 CONECT HO3 1 O3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 END HET AE1 39 HETNAM AE1 2-{[[(1S)-1-AMINO-2-CARBOXYETHYL](DIHYDROXY) HETNAM 2 AE1 PHOSPHORANYL]METHYL}-4-METHYLPENTANOIC ACID FORMUL AE1 C10 H21 N1 O6 P1 RESIDUE AE2 51 CONECT C1 4 C2 C10 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 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 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 3 C13 C16 O17 CONECT O17 1 C17 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C19 4 C10 1H19 2H19 3H19 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 END HET AE2 51 HETNAM AE2 AETIOCHOLANOLONE FORMUL AE2 C19 H30 O2 RESIDUE AE3 23 CONECT C1 4 C2 1H1C 2H1C 3H1C CONECT C2 4 C1 O2 1H2C 2H2C CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 1H3C 2H3C CONECT C4 4 C3 O3 1H4C 2H4C CONECT O3 2 C4 C5 CONECT C5 4 O3 C6 1H5C 2H5C CONECT C6 4 C5 O4 1H6C 2H6C CONECT O4 2 C6 H4 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 3H1C 1 C1 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT 1H6C 1 C6 CONECT 2H6C 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 1H2C 2H2C 3H2C CONECT C3 4 C2 O4 1H3C 2H3C CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 1H5C 2H5C CONECT C6 4 C5 O7 1H6C 2H6C CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 1H8C 2H8C CONECT C9 4 C8 O10 1H9C 2H9C CONECT C11 4 O10 C12 1H11 2H11 CONECT O10 2 C9 C11 CONECT C12 4 C11 O13 1H12 2H12 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 1H14 2H14 CONECT C15 4 C14 O16 1H15 2H15 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 1H17 2H17 CONECT C18 4 C17 O19 1H18 2H18 CONECT O19 2 C18 H19 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 3H2C 1 C2 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 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 1HN1 2HN1 CONECT C1 4 N1 C3 C2 1H1 CONECT C3 4 C1 S1 1H3 2H3 CONECT C2 3 C1 N2 O3 CONECT N2 3 C2 1HN2 2HN2 CONECT S1 2 C3 C4 CONECT C4 4 S1 C5 1H4 2H4 CONECT O1 1 C5 CONECT C5 3 C4 O1 O2 CONECT O3 1 C2 CONECT O2 2 C5 1HO2 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1H1 1 C1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1HO2 1 O2 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 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 AEI 32 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C 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 1HG 2HG 3HG CONECT OG1 2 CB CD CONECT CD 4 OG1 OE1 CE2 HD CONECT OE1 2 CD HOE CONECT CE2 4 CD CZ 1HE2 2HE2 CONECT CZ 4 CE2 CH2 NH1 HZ CONECT NH1 3 CZ 1HN1 2HN1 CONECT CH2 3 CZ OT1 OT2 CONECT OT1 1 CH2 CONECT OT2 2 CH2 HOT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT 1HG 1 CG2 CONECT 2HG 1 CG2 CONECT 3HG 1 CG2 CONECT HD 1 CD CONECT HOE 1 OE1 CONECT 1HE2 1 CE2 CONECT 2HE2 1 CE2 CONECT HZ 1 CZ CONECT 1HN1 1 NH1 CONECT 2HN1 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 H42 C39 CONECT C39 3 O42 C37 C40 CONECT C37 3 C39 H37 C35 CONECT C35 3 C37 H35 C34 CONECT C34 3 C35 C33 C24 CONECT C33 3 C34 C40 C30 CONECT C40 3 C39 C33 H40 CONECT C24 4 C34 N26 H24 C19 CONECT N26 3 C24 C27 C44 CONECT C44 3 N26 C53 C45 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 1H27 2H27 CONECT C30 4 C33 C27 1H30 2H30 CONECT C19 3 C24 C17 C20 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 1H8 2H8 C11 CONECT C11 4 C8 1H11 2H11 N1 CONECT N1 3 C11 C64 C2 CONECT C2 4 N1 C55 H2 C4 CONECT C4 4 N7 C2 1H4 2H4 CONECT C55 4 C2 C58 1H55 2H55 CONECT C58 4 C55 C61 1H58 2H58 CONECT C61 4 C58 C64 1H61 2H61 CONECT C64 4 N1 C61 1H64 2H64 CONECT H42 1 O42 CONECT H37 1 C37 CONECT H35 1 C35 CONECT H40 1 C40 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H53 1 C53 CONECT H51 1 C51 CONECT H49 1 C49 CONECT H47 1 C47 CONECT H45 1 C45 CONECT H24 1 C24 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H20 1 C20 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H64 1 C64 CONECT 2H64 1 C64 CONECT 1H61 1 C61 CONECT 2H61 1 C61 CONECT 1H58 1 C58 CONECT 2H58 1 C58 CONECT 1H55 1 C55 CONECT 2H55 1 C55 CONECT H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 END HET AEJ 66 HETSYN AEJ 1-[4-(OCTAHYDRO-PYRIDO[1,2-A]PYRAZIN-2-YL)-PHENYL]-2- HETSYN 2 AEJ PHENYL-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-6-OL HETNAM AEJ (1S)-1-{4-[(9AR)-OCTAHYDRO-2H-PYRIDO[1,2-A]PYRAZIN-2- HETNAM 2 AEJ YL]PHENYL}-2-PHENYL-1,2,3,4-TETRAHYDROISOQUINOLIN-6-OL FORMUL AEJ C29 H33 N3 O1 RESIDUE AEM 10 CONECT C1 3 C2 HA N1 CONECT N1 2 C1 H1 CONECT C2 4 C1 N2 1H2C 2H2C CONECT N2 3 C2 1H2N 2H2N CONECT H1 1 N1 CONECT HA 1 C1 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 1H2N 1 N2 CONECT 2H2N 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' 1H1' 2H1' 3H1' CONECT C2' 3 C1' N3' O2' CONECT O2' 1 C2' CONECT N3' 3 C2' C4' 3HN' CONECT C4' 4 N3' C5' 1H4' 2H4' CONECT C5' 4 C4' N6' 1H5' 2H5' CONECT N6' 3 C5 C5' 6HN' CONECT S 4 C1 O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S 3HOS 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 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 3H1' 1 C1' CONECT 3HN' 1 N3' CONECT 1H4' 1 C4' CONECT 2H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 6HN' 1 N6' CONECT 3HOS 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 1HN 2HN CONECT C1 4 N C2 P H1 CONECT C2 4 C1 C3 1H2 2H2 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 1H4 2H4 CONECT C5 4 C6 1H5 2H5 3H5 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 2HOP CONECT HO2 1 O2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H1 1 C1 CONECT 1HN 1 N CONECT 2HN 1 N CONECT 2HOP 1 O2P CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT HO4 1 O4 END HET AEP 29 HETNAM AEP 3-[(1-AMINO-2-CARBOXY-ETHYL)-HYDROXY-PHOSPHINOYL]-2- HETNAM 2 AEP METHYL-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 C6 S 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 1H7 2H7 CONECT C8 4 C7 N8 1H8 2H8 CONECT N8 3 C8 1HN8 2HN8 CONECT 1HN8 1 N8 CONECT 2HN8 1 N8 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 END HET AES 23 HETSYN AES AEBSF HETNAM AES 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE FORMUL AES C8 H10 N1 O2 F1 S1 RESIDUE AET 57 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 CM6 CONECT CM6 4 N6 1HM6 2HM6 3HM6 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 O13A O13B CONECT O13A 1 C13 CONECT O13B 2 C13 H13 CONECT C14 4 C12 C15 O14 H14 CONECT O14 2 C14 4HO CONECT C15 4 C14 1H15 2H15 3H15 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 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 H2 1 C2 CONECT HN1 1 N11 CONECT H12 1 C12 CONECT H13 1O13B CONECT H14 1 C14 CONECT 4HO 1 O14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1HM6 1 CM6 CONECT 2HM6 1 CM6 CONECT 3HM6 1 CM6 END HET AET 57 HETSYN AET N-(NEBULARIN-6-YL-METHYLCARBAMOYL)-L-THREONINE-5'- HETSYN 2 AET MONOPHOSPHATE HETNAM AET N-[N-(9-B-D-RIBOFURANOSYLPURIN-6-YL)METHYLCARBAMOYL] HETNAM 2 AET THREONINE-5'-MONOPHOSPHATE FORMUL AET C16 H23 N6 O11 P1 RESIDUE AF 25 CONECT N 3 C2 1HN 2HN 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 1H9 2H9 CONECT C9A 3 C4A C9 C1 CONECT C1 3 C2 C9A H1 CONECT 1HN 1 N CONECT 2HN 1 N 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 1H9 1 C9 CONECT 2H9 1 C9 END HET AF 25 HETNAM AF 2-AMINOFLUORENE FORMUL AF C13 H11 N1 RESIDUE AF1 45 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 N4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 1H6 2H6 3H6 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 1H7H 2H7H 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 HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 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 1H7H 1 C7H CONECT 2H7H 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- HETNAM 2 AF1 5,6-ENYL)AMINO)FRUCTOSE FORMUL AF1 C13 H23 N1 O8 RESIDUE AF3 4 CONECT AL 3 F1 F2 F3 CONECT F1 1AL CONECT F2 1AL CONECT F3 1AL END HET AF3 4 HETNAM AF3 ALUMINUM FLUORIDE FORMUL AF3 AL1 F3 RESIDUE AF4 61 CONECT C1 4 C2 H30 2H3 1H3 CONECT C2 4 C1 N4 3H3 C3 CONECT C3 4 C2 H34 H35 H36 CONECT N4 3 C2 C5 H37 CONECT C5 4 N4 C7 N6 H5 CONECT N6 3 C5 H38 H39 CONECT C7 3 C5 C8 C10 CONECT C10 3 C7 2H4 C11 CONECT C11 3 C10 C12 3H4 CONECT C8 3 C7 C9 H40 CONECT C9 3 C8 C12 1H4 CONECT C12 3 C11 C9 C13 CONECT C13 3 C12 C14 C15 CONECT C15 3 C13 H45 O16 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 H46 C20 CONECT C20 3 C19 C23 H47 CONECT C23 3 C22 C20 C24 CONECT C24 4 C23 N25 N26 H24 CONECT N25 3 C24 H50 1H5 CONECT N26 3 C24 2H5 C27 CONECT C27 4 N26 3H5 C28 C29 CONECT C29 4 C27 H57 H59 H58 CONECT C28 4 C27 H54 H55 H56 CONECT H50 1 N25 CONECT 1H5 1 N25 CONECT 2H5 1 N26 CONECT 3H5 1 C27 CONECT H54 1 C28 CONECT H55 1 C28 CONECT H56 1 C28 CONECT H57 1 C29 CONECT H59 1 C29 CONECT H58 1 C29 CONECT H49 1 C22 CONECT H48 1 C21 CONECT H46 1 C19 CONECT H47 1 C20 CONECT H44 1 C14 CONECT H45 1 C15 CONECT 1H4 1 C9 CONECT H40 1 C8 CONECT 2H4 1 C10 CONECT 3H4 1 C11 CONECT H37 1 N4 CONECT 3H3 1 C2 CONECT H30 1 C1 CONECT 2H3 1 C1 CONECT 1H3 1 C1 CONECT H34 1 C3 CONECT H35 1 C3 CONECT H36 1 C3 CONECT H38 1 N6 CONECT H39 1 N6 CONECT H24 1 C24 CONECT H5 1 C5 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 HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG 1HND 2HND CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C1 3 N C2 O1 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 1H6 2H6 CONECT C7 4 C6 C8 C9 H7 CONECT C8 4 C7 1H8 2H8 3H8 CONECT C9 4 C7 1H9 2H9 3H9 CONECT HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HND 1 ND2 CONECT 2HND 1 ND2 CONECT HXT 1 OXT CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 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 1H8 2H8 CONECT C6 4 C7 C5 1H6 2H6 CONECT C5 4 C6 C9 C4 H5 CONECT C9 4 C8 C5 C10 H9 CONECT C10 3 C9 C11 1H10 CONECT C11 3 C10 C12 1H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 O16 H15 CONECT C16 4 C15 1H16 2H16 3H16 CONECT O16 2 C15 C1 CONECT C1 3 O16 C2 OC1 CONECT OC1 1 C1 CONECT C2 3 C1 C3 1H2 CONECT C3 3 C2 C4 1H3 CONECT C4 4 C5 C3 OC4 HC4 CONECT OC4 2 C4 HO4 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 1H10 1 C10 CONECT H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H5 1 C5 CONECT 1H3 1 C3 CONECT 1H2 1 C2 CONECT HO7 1 OC7 CONECT HO4 1 OC4 CONECT HC7 1 C7 CONECT HC4 1 C4 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- HETNAM 2 AFB METHYL-4H-CYCLOPENT[F]OXACYCLOTRIDECIN-4-ONE FORMUL AFB C16 H24 O4 RESIDUE AFC 46 CONECT N 2 H CA CONECT CA 4 N HA CG CB CONECT CB 4 CA 2HB 3HB CD CONECT C 2 CG O CONECT O 1 C CONECT CD 4 CB 1HD 2HD CE CONECT CE 4 CD 1HE 2HE CF CONECT CF 4 CE 1HF 2HF CI CONECT CI 4 CF 1HI 2HI CJ CONECT CJ 4 CI 1HJ 2HJ CK CONECT CK 4 CJ 1HK 2HK CL CONECT CL 4 CK 1HL 2HL CM CONECT CM 4 CL HM CN2 CN1 CONECT CN2 4 CM 1HN2 2HN2 3HN2 CONECT CN1 4 CM 1HN1 2HN1 CO1 CONECT CO1 4 CN1 1HO1 2HO1 3HO1 CONECT CG 4 CA C 1HG 2HG CONECT H 1 N CONECT HA 1 CA CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 2HB 1 CB CONECT 3HB 1 CB CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 1HF 1 CF CONECT 2HF 1 CF CONECT 1HI 1 CI CONECT 2HI 1 CI CONECT 1HJ 1 CJ CONECT 2HJ 1 CJ CONECT 1HK 1 CK CONECT 2HK 1 CK CONECT 1HL 1 CL CONECT 2HL 1 CL CONECT HM 1 CM CONECT 1HN2 1 CN2 CONECT 2HN2 1 CN2 CONECT 3HN2 1 CN2 CONECT 1HN1 1 CN1 CONECT 2HN1 1 CN1 CONECT 1HO1 1 CO1 CONECT 2HO1 1 CO1 CONECT 3HO1 1 CO1 END HET AFC 46 HETNAM AFC (3R,12R)-3-AMINO-12-METHYLTETRADECANAL FORMUL AFC C15 H29 N1 O1 RESIDUE AFF 30 CONECT C1 3 C10 C2 H1 CONECT C2 3 C1 N2 C3 CONECT N2 3 C2 HN2 C40 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 H4 C11 CONECT C5 3 C12 H5 C6 CONECT C6 3 C5 H6 C7 CONECT C7 3 C6 H7 C8 CONECT C8 3 C7 H8 C13 CONECT C9 4 C13 HD HU C10 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 HN2 1 N2 CONECT H33 1 C31 CONECT H31 1 C31 CONECT H32 1 C31 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 H1 1 C1 CONECT H3 1 C3 END HET AFF 30 HETNAM AFF 2-ACETYLAMINOFLUORENE-3-YL FORMUL AFF C15 H13 N1 O1 RESIDUE AFG 60 CONECT O3P 2 P 3HOP CONECT P 4 O3P O5* O1P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT N9 3 C4 C8 C1* CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 1HN2 2HN2 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 C5 O6 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 N29 C33 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 1H37 2H37 CONECT C38 3 C37 C40 C39 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* 1H2* 2H2* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* O4* H4* CONECT O4* 2 C4* C1* CONECT C1* 4 N9 C2* O4* H1* CONECT C3* 4 C2* C4* O3* H3* CONECT O3* 2 C3* H3T CONECT H29 1 N29 CONECT H31 1 C31 CONECT H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H33 1 C33 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN1 1 N1 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P END HET AFG 60 HETNAM AFG N-(5'-PHOSPHO-2'-DEOXYGUANOSIN-8-YL)-2-AMINOFLUORENE FORMUL AFG C23 H23 N6 O7 P1 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 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C17 H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 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 3CL C19 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT H2 1 O2 CONECT H6 1 O6 CONECT H5 1 C5 CONECT HA 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H21 1 C21 END HET AFI 45 HETNAM AFI 2-[4-(4-CHLOROPHENYL)CYCLOHEXYLIDENE]-3,4-DIHYDROXY- HETNAM 2 AFI 1(2H)-NAPHTHALENONE FORMUL AFI C22 H19 O3 CL1 RESIDUE AFL 23 CONECT C1 4 O5 O1L H1 C2 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 1HA 2HB 3HC 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 H2 1 O2 CONECT HC 1 C4 CONECT H3 1 O3 CONECT HD 1 C5 CONECT H4 1 O4 CONECT 1HA 1 C6 CONECT 2HB 1 C6 CONECT 3HC 1 C6 CONECT HE 1 O1L END HET AFL 23 HETNAM AFL ALPHA-L-FUCOSE FORMUL AFL C6 H12 O5 RESIDUE AFN 38 CONECT C8A 42H8A H8A C9 O7 CONECT C9 4 C8A H9 O9 C9A CONECT O9 2 C9 HO9 CONECT C9A 4 C9 H9A C9B C6A CONECT C9B 3 C9A C5A C10 CONECT O7 2 C8A C6A CONECT C6A 4 C9A O7 H6A O6A CONECT O6A 2 C6A C5A CONECT C5A 3 C9B O6A C5B CONECT C5B 3 C5A H5B C4B CONECT C4B 3 C5B O4 C4A CONECT O4 2 C4B CM CONECT CM 4 O4 1HM 2HM 3HM 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 1H3 2H3 C2A CONECT C2A 4 C3 1H2A 2H2A C1 CONECT C1 3 C12 C2A O1 CONECT O1 1 C1 CONECT 2H8A 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 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2A 1 C2A CONECT 2H2A 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 O1 O1P O2P O3P CONECT O1P 1 P1 CONECT O2P 2 P1 2HOP CONECT O3P 2 P1 3HOP CONECT O1 2 P1 C1 CONECT C1 4 O1 C2 1H1 2H1 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 1H6 2H6 CONECT O6 2 C6 P6 CONECT P6 4 O6 O4P O5P O6P CONECT O4P 1 P6 CONECT O5P 2 P6 5HOP CONECT O6P 2 P6 6HOP CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 5HOP 1 O5P CONECT 6HOP 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 H24 H25 C2 CONECT C2 3 N1 N3 C4 CONECT N3 2 C2 H27 CONECT C4 3 C2 C7 C5 CONECT C7 3 C4 H30 C8 CONECT C8 3 C7 1H3 C9 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 3H3 C14 CONECT O11 2 C10 C12 CONECT C12 3 O11 C14 2H3 CONECT C14 3 C13 C12 C15 CONECT C15 3 C14 C18 C16 CONECT C16 3 C15 C17 H34 CONECT C17 3 C16 C20 H35 CONECT C20 3 C17 C19 C21 CONECT C21 3 C20 N22 N23 CONECT N22 3 C21 H39 H38 CONECT N23 2 C21 1H4 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 1H3 1 C8 CONECT H29 1 C6 CONECT H28 1 C5 CONECT 3H3 1 C13 CONECT 2H3 1 C12 CONECT H36 1 C18 CONECT H37 1 C19 CONECT H35 1 C17 CONECT H34 1 C16 CONECT H39 1 N22 CONECT H38 1 N22 CONECT 1H4 1 N23 END HET AFZ 39 HETNAM AFZ 2,4-BIS(4-AMIDINOPHENYL)FURAN FORMUL AFZ C18 H16 N4 O1 RESIDUE AG 1 CONECT AG 0 END HET AG 1 HETNAM AG SILVER ION FORMUL AG AG1 1+ RESIDUE AG2 23 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB 1HA 2HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG NE 1HD 2HD CONECT NE 3 CD CZ 1HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ 1HH1 CONECT NH2 3 CZ 1HH2 2HH2 CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 NE CONECT 1HH1 1 NH1 CONECT 1HH2 1 NH2 CONECT 2HH2 1 NH2 END HET AG2 23 HETSYN AG2 (4-AMINOBUTYL)GUANIDINE HETNAM AG2 AGMATINE FORMUL AG2 C5 H14 N4 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 H39 C83 CONECT O18 1 C16 CONECT C19 4 C13 C20 1H19 2H19 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 H79 C82 CONECT C81 4 C78 H82 H84 H85 CONECT F1 1 C09 CONECT C82 4 C78 H86 H87 H88 CONECT C83 4 N17 H89 H90 C84 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 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 H35 1 C14 CONECT H36 1 C14 CONECT H39 1 N17 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H41 1 C20 CONECT H42 1 C20 CONECT H49 1 N12 CONECT H51 1 C50 CONECT H52 1 C50 CONECT H53 1 C53 CONECT H54 1 C53 CONECT H56 1 C53 CONECT H61 1 N58 CONECT H77 1 C57 CONECT H79 1 C78 CONECT H82 1 C81 CONECT H91 1 C13 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 H94 1 C15 CONECT H2 1 C02 CONECT H3 1 C02 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- HETNAM 3 AG7 PYRROLIDIN-3-YL)-PENTANOIC ACID ETHYL ESTER FORMUL AG7 C31 H41 N4 O7 F1 RESIDUE AGA 66 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 1H1 2H1 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O5 1H3 2H3 CONECT P1 4 O6 O3 O4 O5 CONECT O3 1 P1 CONECT O4 1 P1 CONECT O5 2 C3 P1 CONECT O6 2 P1 C4 CONECT C4 4 O6 C5 1H4 2H4 CONECT C5 4 C4 O9 C6 H5 CONECT C6 4 C5 O7 1H6 2H6 CONECT O7 2 C6 C7 CONECT C7 3 O7 O8 C8 CONECT O8 1 C7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT O9 2 C5 C12 CONECT C12 3 O9 C13 O10 CONECT O10 1 C12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 1H19 2H19 3H19 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT HO1 1 O1 END HET AGA 66 HETSYN AGA PHOSPHATIDYL GLYCEROL HETNAM AGA (1S)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY) HETNAM 2 AGA PHOSPHORYL]OXY}-1-[(PENTANOYLOXY)METHYL]ETHYL OCTANOATE FORMUL AGA C19 H36 O10 P1 RESIDUE AGB 52 CONECT C1 4 C2 C3 C4 H1 CONECT C2 4 C1 C6 1H2 2H2 CONECT C3 4 C1 C10 1H3 2H3 CONECT C4 4 C1 C7 1H4 2H4 CONECT C5 4 C6 C7 1H5 2H5 CONECT C6 4 C2 C5 C8 H6 CONECT C7 4 C4 C5 C9 H7 CONECT C8 4 C6 C10 1H8 2H8 CONECT C9 4 C7 C10 1H9 2H9 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 1H11 2H11 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 1HN5 2HN5 CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT 1HN5 1 N5 CONECT 2HN5 1 N5 CONECT HN4 1 N4 CONECT HN3 1 N3 CONECT HN2 1 N2 CONECT HN1 1 N1 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 O5 H1 O1 C2 CONECT O1 2 C1 HO1 CONECT C2 4 C1 H2 O2 C3 CONECT O2 2 C2 HO2 CONECT C3 4 C2 H3 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H4 O4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 H5 O5 CONECT C6 4 C5 O6 1H6 2H6 CONECT O6 2 C6 HO6 CONECT O5 2 C1 C5 CONECT HO6 1 O6 CONECT 1H6 1 C6 CONECT 2H6 1 C6 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 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 1HB1 2HB1 CONECT CG1 3 CB1 1CD1 2CD1 CONECT 1CD1 3 CG1 1CE1 1HD1 CONECT 2CD1 3 CG1 2CE1 2HD1 CONECT 1CE1 31CD1 CZ1 1HE1 CONECT 2CE1 32CD1 CZ1 2HE1 CONECT CZ1 31CE1 2CE1 HZ1 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CA2 4 C2 CB2 N2 HA2 CONECT CB2 4 CA2 1HB2 2HB2 3HB2 CONECT N2 3 C1 CA2 HN2 CONECT CA3 4 P3 N3 1HA3 2HA3 CONECT N3 3 C2 CA3 HN3 CONECT P3 4 CA3 O1P O2P O3P CONECT O1P 1 P3 CONECT O2P 2 P3 2HOP 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 1HB4 2HB4 CONECT CG4 3 CB4 1CD4 2CD4 CONECT 1CD4 3 CG4 1CE4 1HD4 CONECT 2CD4 3 CG4 2CE4 2HD4 CONECT 1CE4 31CD4 CZ4 1HE4 CONECT 2CE4 32CD4 CZ4 2HE4 CONECT CZ4 31CE4 2CE4 HZ4 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HD1 11CD1 CONECT 2HD1 12CD1 CONECT 1HE1 11CE1 CONECT 2HE1 12CE1 CONECT HZ1 1 CZ1 CONECT HA2 1 CA2 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 3HB2 1 CB2 CONECT HN2 1 N2 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT HN3 1 N3 CONECT 2HOP 1 O2P CONECT HA4 1 CA4 CONECT HO4 1 O42 CONECT 1HB4 1 CB4 CONECT 2HB4 1 CB4 CONECT 1HD4 11CD4 CONECT 2HD4 12CD4 CONECT 1HE4 11CE4 CONECT 2HE4 12CE4 CONECT HZ4 1 CZ4 END HET AGF 57 HETNAM AGF O-(((1R)-((N-(PHENYL-METHOXY-CARBONYL)-ALANYL)-AMINO) HETNAM 2 AGF METHYL)HYDROXYPHOSPHINYL)3-L-PHENYLLACTATE FORMUL AGF C21 H25 N2 O8 P1 RESIDUE AGG 66 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 S1 1H4 2H4 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 1HB 2HB 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 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 C19 H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 N18 1H17 2H17 CONECT N18 3 C17 C18 H18 CONECT C18 4 N18 C19 1H18 2H18 CONECT C19 4 C15 C18 1H19 2H19 CONECT HXT 1 OXT CONECT H 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H18 1 N18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 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 1H1 2H1 CONECT C2 4 C1 N2 C3 H2 CONECT C3 4 C2 O3 C4 H5 CONECT C4 4 C3 O4 C5 H6 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT O3 2 C3 HO3 CONECT C18 4 C17 1H18 2H18 3H18 CONECT C17 4 C18 C16 1H17 2H17 CONECT C16 4 C17 C15 1H16 2H16 CONECT C15 4 C16 C14 1H15 2H15 CONECT C14 4 C15 C13 1H14 2H14 CONECT C13 4 C14 C12 1H13 2H13 CONECT C12 4 C13 C11 1H12 2H12 CONECT C11 4 C12 C10 1H11 2H11 CONECT C10 4 C11 C9 1H10 2H10 CONECT C9 4 C10 C8 1H9 2H9 CONECT C8 4 C9 C7 1H8 2H8 CONECT C7 4 C6 C8 1H7 2H7 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 1H6A 2H6A 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 CAB OAA CONECT OAA 1 CAA CONECT CAB 4 CAA CAC 1HAB 2HAB CONECT CAC 4 CAB CAD 1HAC 2HAC CONECT CAD 4 CAC CAE 1HAD 2HAD CONECT CAE 4 CAD CAF 1HAE 2HAE CONECT CAF 4 CAE CAG 1HAF 2HAF CONECT CAG 4 CAF CAH 1HAG 2HAG CONECT CAH 4 CAG CAI 1HAH 2HAH CONECT CAI 4 CAH CAJ 1HAI 2HAI CONECT CAJ 4 CAI CAK 1HAJ 2HAJ CONECT CAK 4 CAJ CAL 1HAK 2HAK CONECT CAL 4 CAK CAM 1HAL 2HAL CONECT CAM 4 CAL CAN 1HAM 2HAM CONECT CAN 4 CAM CAO 1HAN 2HAN CONECT CAO 4 CAN CAP 1HAO 2HAO CONECT CAP 4 CAO CAQ 1HAP 2HAP CONECT CAQ 4 CAP CAR 1HAQ 2HAQ CONECT CAR 4 CAQ CAS 1HAR 2HAR CONECT CAS 4 CAR CAT 1HAS 2HAS CONECT CAT 4 CAS CAU 1HAT 2HAT CONECT CAU 4 CAT CAV 1HAU 2HAU CONECT CAV 4 CAU CAW 1HAV 2HAV CONECT CAW 4 CAV CAX 1HAW 2HAW CONECT CAX 4 CAW CAY 1HAX 2HAX CONECT CAY 4 CAX CAZ 1HAY 2HAY CONECT CAZ 4 CAY 1HAZ 2HAZ 3HAZ CONECT 1HAZ 1 CAZ CONECT 2HAZ 1 CAZ CONECT 3HAZ 1 CAZ CONECT 1HAY 1 CAY CONECT 2HAY 1 CAY CONECT 1HAX 1 CAX CONECT 2HAX 1 CAX CONECT 1HAW 1 CAW CONECT 2HAW 1 CAW CONECT 1HAV 1 CAV CONECT 2HAV 1 CAV CONECT 1HAU 1 CAU CONECT 2HAU 1 CAU CONECT 1HAT 1 CAT CONECT 2HAT 1 CAT CONECT 1HAS 1 CAS CONECT 2HAS 1 CAS CONECT 1HAR 1 CAR CONECT 2HAR 1 CAR CONECT 1HAQ 1 CAQ CONECT 2HAQ 1 CAQ CONECT 1HAP 1 CAP CONECT 2HAP 1 CAP CONECT 1HAO 1 CAO CONECT 2HAO 1 CAO CONECT 1HAN 1 CAN CONECT 2HAN 1 CAN CONECT 1HAM 1 CAM CONECT 2HAM 1 CAM CONECT 1HAL 1 CAL CONECT 2HAL 1 CAL CONECT 1HAK 1 CAK CONECT 2HAK 1 CAK CONECT 1HAJ 1 CAJ CONECT 2HAJ 1 CAJ CONECT 1HAI 1 CAI CONECT 2HAI 1 CAI CONECT 1HAH 1 CAH CONECT 2HAH 1 CAH CONECT 1HAG 1 CAG CONECT 2HAG 1 CAG CONECT 1HAF 1 CAF CONECT 2HAF 1 CAF CONECT 1HAE 1 CAE CONECT 2HAE 1 CAE CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT HN2 1 N2 CONECT H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H1A 1 C1A CONECT H5M 1 C5M CONECT 1H6A 1 C6A CONECT 2H6A 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 H5 1 C3 CONECT HO3 1 O3 CONECT H6 1 C4 CONECT HO4 1 O4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 END HET AGH 159 HETNAM AGH N-{(1S,2R,3S)-1-[(ALPHA-D-GALACTOPYRANOSYLOXY)METHYL]- HETNAM 2 AGH 2,3-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 1H6 2H6 3H6 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT N4 3 C4 1HN4 2HN4 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT 1HN4 1 N4 CONECT 2HN4 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 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG CE2 NE1 HD CONECT CE2 4 CD 1HE2 2HE2 3HE2 CONECT NE1 3 CD CZ HE1 CONECT CZ 3 NE1 NH1 NH2 CONECT NH1 3 CZ 1HH1 2HH1 CONECT NH2 3 CZ 1HH2 2HH2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT HD 1 CD CONECT 1HE2 1 CE2 CONECT 2HE2 1 CE2 CONECT 3HE2 1 CE2 CONECT HE1 1 NE1 CONECT 1HH1 1 NH1 CONECT 2HH1 1 NH1 CONECT 1HH2 1 NH2 CONECT 2HH2 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 2HOG CONECT O3G 2 PG 3HOG CONECT N3B 3 PG PB 3HNB CONECT PB 4 N3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* O3* C2* H3* CONECT O3* 2 C3* C' CONECT C2* 4 C3* C1* 1H2* 2H2* CONECT C1* 4 O4* C2* N9 H1* CONECT C' 3 O3* O1' C1' CONECT O1' 1 C' CONECT C1' 3 C' C2' C6' CONECT C2' 3 C1' C3' N2' CONECT N2' 3 C2' CM' 'HN2 CONECT CM' 4 N2' 1HM' 2HM' 3HM' 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 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT 2H5* 1 C5* CONECT 1H5* 1 C5* CONECT 'HN2 1 N2' CONECT 1HM' 1 CM' CONECT 2HM' 1 CM' CONECT 3HM' 1 CM' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 3HNB 1 N3B CONECT 2HOG 1 O2G CONECT 3HOG 1 O3G 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 C2 O1 1H1 2H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 N2 H2 CONECT N2 3 C2 1HN2 2HN2 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 1H6 2H6 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT 1HN2 1 N2 CONECT 2HN2 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 2HOP 1 O2P CONECT 3HOP 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 2HOG CONECT O3G 1 PG CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PB PA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOG 1 O2G CONECT 2HOB 1 O2B CONECT 2HOA 1 O2A CONECT HSG 1 S1G CONECT 1H5* 1 C5* CONECT 2H5* 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 H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 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 1HN 2HN CONECT CB 4 CA SG HB 2HB CONECT SG 2 CB CZ CONECT CZ 4 SG NH2 NE HZ CONECT NH2 3 CZ 1HH2 2HH2 CONECT NE 3 CZ CD HE CONECT CD 4 NE CG 1HDC 2HDC CONECT CG 4 CD CK 1HGC 2HGC CONECT CK 4 CG CJ 1HKC 2HKC CONECT CJ 4 CK NB 1HJC 2HJC CONECT NB 3 CJ 1HBN 2HBN CONECT OXT 2 C HOT CONECT HA 1 CA CONECT HOT 1 OXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HB 1 CB CONECT HZ 1 CZ CONECT 1HH2 1 NH2 CONECT 2HH2 1 NH2 CONECT HE 1 NE CONECT 1HDC 1 CD CONECT 2HDC 1 CD CONECT 1HGC 1 CG CONECT 2HGC 1 CG CONECT 1HKC 1 CK CONECT 2HKC 1 CK CONECT 1HJC 1 CJ CONECT 2HJC 1 CJ CONECT 1HBN 1 NB CONECT 2HBN 1 NB CONECT 2HB 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 1HN2 2HN2 CONECT N3 3 C N4 HN3 CONECT N4 3 N3 1HN4 2HN4 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN3 1 N3 CONECT 1HN4 1 N4 CONECT 2HN4 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 1H8 2H8 3H8 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 1H6 2H6 CONECT O6 2 C1 C6 CONECT CA 4 O3 CB C HA CONECT CB 4 CA 1HB 2HB 3HB CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HXT 1 OXT 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT HN2 1 N2 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 3HB 1 CB CONECT HA 1 CA 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 1H08 2H08 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 1H16 2H16 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 1H23 2H23 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 1H33 2H33 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 1H08 1 C08 CONECT 2H08 1 C08 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 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 1H33 1 C33 CONECT 2H33 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, HETSYN 2 AH1 6-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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 N 1H6 2H6 CONECT N 3 C6 1HN 2HN CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1HN 1 N CONECT 2HN 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 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG OB HB CONECT OB 2 CB HOB CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG 1HND 2HND CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HOB 1 OB CONECT 1HND 1 ND2 CONECT 2HND 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 1HA 2HA CONECT C 3 CA OT1 OT2 CONECT OT1 1 C CONECT OT2 2 C HO2 CONECT CB 4 CA CG 1HB 2HB 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 1HNH 2HNH CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT HO2 1 OT2 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT 1HNH 1 NH CONECT 2HNH 1 NH END HET AHC 23 HETNAM AHC 4-AMINOHYDROCINNAMIC ACID FORMUL AHC C9 H11 N1 O2 RESIDUE AHD 23 CONECT C2 4 C7 C3 1H2 2H2 CONECT C3 4 C2 N4 1H3 2H3 CONECT C7 4 C2 C8 1H7 2H7 CONECT C8 4 C7 O13 P9 P14 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 1HN4 2HN4 CONECT H13 1 O13 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1HN4 1 N4 CONECT 2HN4 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 1HN1 2HN1 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 CG1 1HB1 2HB1 CONECT CG1 4 CB1 CD1 1HG1 2HG1 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 1HB2 2HB2 CONECT SG2 2 CB2 CD2 CONECT CD2 4 SG2 OE2 1HD2 2HD2 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 1HA3 2HA3 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 H11 1 O11 CONECT HE2 1 OE2 CONECT HA1 1 CA1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HN3 1 N3 CONECT H31 1 O31 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 END HET AHE 41 HETSYN AHE S-HYDROXYMETHYL GLUTATHIONE HETNAM AHE 2-AMINO-4-[1-CARBOXYMETHYL-CARBAMOYL)-2- HETNAM 2 AHE HYDROXYMETHYLSULFANYL-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 2H08 1H08 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 1H23 2H23 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 1H32 2H32 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 1H41 2H41 CONECT C42 4 C27 O43 O44 H42 CONECT O43 2 C42 C45 CONECT O44 2 C42 HO4 CONECT C45 4 O43 1H45 2H45 3H45 CONECT C46 4 C12 O47 1H46 2H46 CONECT O47 2 C46 HO7 CONECT H28 1 C28 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H25 1 C25 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT HO3 1 O30 CONECT HO1 1 O31 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H39 1 C39 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 2H08 1 C08 CONECT 1H08 1 C08 CONECT H10 1 C10 CONECT H11 1 C11 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT HO7 1 O47 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 1H41 1 C41 CONECT 2H41 1 C41 CONECT HO4 1 O44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 1 C45 CONECT H42 1 C42 CONECT H04 1 C04 END HET AHF 87 HETNAM AHF 2-[4-(HYDROXY-METHOXY-METHYL)-BENZYL]-7-(4- HETNAM 2 AHF HYDROXYMETHYL-BENZYL)-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL- HETNAM 3 AHF 1LAMBDA6-[1,2,7]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 2HOP CONECT O3P 2 P1 3HOP CONECT O1 2 P1 C1 CONECT C1 4 O1 C2 1H1 2H1 CONECT C2 4 C1 C3 O5 H2 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT O5 2 C2 C5 CONECT C6 4 C5 O6 1H6 2H6 CONECT O6 2 C6 P2 CONECT P2 4 O6 O4P O5P O6P CONECT O4P 1 P2 CONECT O5P 2 P2 5HOP CONECT O6P 2 P2 6HOP CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 5HOP 1 O5P CONECT 6HOP 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 1HN 2HN CONECT CA 4 N CB C1 1HCA CONECT CB 4 CA CG 1HCB 2HCB CONECT CG 4 CB CD 1HCG 2HCG CONECT O1 2 C1 1HO1 CONECT O2 1 C2 CONECT CD 4 CG CE 1HCD 2HCD CONECT CE 4 CD 1HCE 2HCE 3HCE CONECT C1 4 CA O1 C2 1HC1 CONECT C2 3 O2 C1 O3 CONECT O3 2 C2 1HO3 CONECT 1HCE 1 CE CONECT 2HCE 1 CE CONECT 3HCE 1 CE CONECT 1HCD 1 CD CONECT 2HCD 1 CD CONECT 1HCG 1 CG CONECT 2HCG 1 CG CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT 1HCA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HC1 1 C1 CONECT 1HO1 1 O1 CONECT 1HO3 1 O3 END HET AHH 26 HETNAM AHH AMINO-HYDROXYHEPTANOIC ACID FORMUL AHH C7 H15 N1 O3 RESIDUE AHI 22 CONECT N10 3 C09 1H10 2H10 CONECT C09 3 N10 NP1 N08 CONECT NP1 2 C09 O16 CONECT N08 3 C09 H08 C07 CONECT C07 4 N08 1H07 2H07 C06 CONECT C06 4 C07 1H06 2H06 C03 CONECT C03 4 C06 1H03 2H03 N02 CONECT N02 4 C03 1H02 2H02 3H02 CONECT O16 2 NP1 H16 CONECT H16 1 O16 CONECT 1H10 1 N10 CONECT 2H10 1 N10 CONECT H08 1 N08 CONECT 1H07 1 C07 CONECT 2H07 1 C07 CONECT 1H06 1 C06 CONECT 2H06 1 C06 CONECT 1H03 1 C03 CONECT 2H03 1 C03 CONECT 1H02 1 N02 CONECT 2H02 1 N02 CONECT 3H02 1 N02 END HET AHI 22 HETSYN AHI DESCARBOXY-NOR-N(OMEGA)-HYDROXY-L-ARGININE HETNAM AHI 3-{[(E)-AMINO(HYDROXYIMINO)METHYL]AMINO}PROPAN-1- HETNAM 2 AHI AMINIUM FORMUL AHI C4 H13 N4 O1 RESIDUE AHL 28 CONECT N1 3 CA 1HN1 2HN1 CONECT CA 4 N1 C HA CB CONECT CB 4 CA 1HB 2HB CG CONECT CG 4 CB 1HG 2HG CD CONECT CD 4 CG 1HD 2HD NE CONECT NE 3 CD HNE CZ CONECT CZ 3 NE NH2 NH1 CONECT NH1 3 CZ 1HH1 2HH1 CONECT NH2 2 CZ HNH2 CONECT C 3 CA N2 O1 CONECT O1 1 C CONECT N2 3 C O2 HN2 CONECT O2 2 N2 HO2 CONECT HO2 1 O2 CONECT HN2 1 N2 CONECT HA 1 CA CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT HNE 1 NE CONECT HNH2 1 NH2 CONECT 1HH1 1 NH1 CONECT 2HH1 1 NH1 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 2HOP CONECT O3P 2 P1 3HOP CONECT O1 2 P1 C1 CONECT C1 4 O1 C2 1H1 2H1 CONECT C2 4 C1 C3 O5 H2 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT O5 2 C2 C5 CONECT C6 4 C5 O6 1H6 2H6 CONECT O6 2 C6 P2 CONECT P2 4 O6 O4P O5P O6P CONECT O4P 1 P2 CONECT O5P 2 P2 5HOP CONECT O6P 2 P2 6HOP CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 5HOP 1 O5P CONECT 6HOP 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 1HT 2HT 3HT CONECT N 3 C CA HN CONECT CA 4 N CB 1HA 2HA CONECT CB 4 CA CG 1HB 2HB 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 1HT 1 CT CONECT 2HT 1 CT CONECT 3HT 1 CT CONECT HN 1 N CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 O4 CONECT C2 4 C1 C3 N1 1HC2 CONECT C3 4 C2 C4 1HC3 2HC3 CONECT C4 4 C3 C5 1HC4 2HC4 CONECT C5 4 C4 N2 1HC5 2HC5 CONECT C6 3 C7 N2 O3 CONECT C7 4 C6 1HC7 2HC7 3HC7 CONECT N1 3 C2 1HN1 2HN1 CONECT N2 3 C5 C6 O2 CONECT O1 1 C1 CONECT O2 2 N2 1HO2 CONECT O3 1 C6 CONECT O4 2 C1 HO4 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HC2 1 C2 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 1HO2 1 O2 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 3HC7 1 C7 CONECT HO4 1 O4 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 1HN 2HN 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 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG CE 1HD 2HD CONECT CE 4 CD CZ 1HE 2HE CONECT CZ 4 CE 1HZ 2HZ 3HZ CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 1HZ 1 CZ CONECT 2HZ 1 CZ CONECT 3HZ 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* 1H5* 2H5* C4* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* O3* H3* C2* CONECT O3* 2 C3* HC CONECT C2* 4 C3* O2* H2* C1* CONECT O2* 2 C2* HB CONECT C1* 4 O4* C2* O1* H1* CONECT O1* 2 C1* HA CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H1* 1 C1* CONECT HA 1 O1* CONECT H2* 1 C2* CONECT HB 1 O2* CONECT HC 1 O3* CONECT H5* 1 O5* END HET AHR 20 HETNAM AHR ALPHA-L-ARABINOFURANOSE FORMUL AHR C5 H10 O5 RESIDUE AHS 50 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB CH HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG CE1 1HD1 2HD1 CONECT CD2 4 CG CE2 1HD2 2HD2 CONECT CE1 4 CD1 CZ 1HE1 2HE1 CONECT CE2 4 CD2 CZ 1HE2 2HE2 CONECT CZ 4 CE1 CE2 1HZ 2HZ CONECT CH 4 CA OH CM HH CONECT OH 2 CH HO CONECT CM 4 CH N1 1HM 2HM CONECT N1 3 CM C CB2 CONECT CB2 4 N1 CG2 1HB2 2HB2 CONECT CG2 4 CB2 CD3 CD4 HG2 CONECT CD3 4 CG2 1HD3 2HD3 3HD3 CONECT CD4 4 CG2 1HD4 2HD4 3HD4 CONECT C 3 N1 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 CG CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 1HE1 1 CE1 CONECT 2HE1 1 CE1 CONECT 1HE2 1 CE2 CONECT 2HE2 1 CE2 CONECT 1HZ 1 CZ CONECT 2HZ 1 CZ CONECT HH 1 CH CONECT HO 1 OH CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT HG2 1 CG2 CONECT 1HD3 1 CD3 CONECT 2HD3 1 CD3 CONECT 3HD3 1 CD3 CONECT 1HD4 1 CD4 CONECT 2HD4 1 CD4 CONECT 3HD4 1 CD4 CONECT HXT 1 OXT END HET AHS 50 HETNAM AHS (3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTYL)-ISOBUTYL- HETNAM 2 AHS CARBAMIC ACID FORMUL AHS C15 H30 N2 O3 RESIDUE AHT 33 CONECT N 3 CA 1HN 2HN CONECT CA 4 N C CB HA CONECT C 4 CA C1 1HC 2HC CONECT CB 4 CA CG 1HB 2HB 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 HO CONECT C1 4 C C2 1H1 2H1 CONECT C2 4 C1 N2 O2 H2 CONECT O2 2 C2 HO2 CONECT N2 3 C2 1HN2 2HN2 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HC 1 C CONECT 2HC 1 C CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HO 1 OH CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT 1HN2 1 N2 CONECT 2HN2 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* 1H7* 2H7* CONECT O7* 2 C7* 7HO* CONECT O5* 2 C4* C6* CONECT C6* 4 O5* C1* 1H6* 2H6* CONECT C1* 4 C6* C2* N1 H1* CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* 3HO* 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 1H7* 1 C7* CONECT 2H7* 1 C7* CONECT 7HO* 1 O7* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT 3HO* 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- HETNAM 2 AHU ABABINO-HEXITOL FORMUL AHU C10 H13 N2 O5 I1 RESIDUE AHX 50 CONECT N10 3 CA 1HN1 2HN1 CONECT CA 4 N10 CB C9 HA CONECT CB 4 CA OG 1HB 2HB CONECT OG 2 CB HOG CONECT C9 3 CA N8 O9 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 2HOA CONECT O3A 2 N8 PA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H2 1 C2 CONECT H8 1 C8 CONECT 1HN6 1 N6 CONECT 2HN6 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOA 1 O2A CONECT HN8 1 N8 CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HOG 1 OG CONECT 1HN1 1 N10 CONECT 2HN1 1 N10 END HET AHX 50 HETNAM AHX SERYL-HYDROXAMATE-ADENOSINE MONOPHOSPHATE FORMUL AHX C13 H20 N7 O9 P1 RESIDUE AHY 35 CONECT C10 4 C9 1H10 2H10 3H10 CONECT C9 4 C10 C8 1H9C 2H9C CONECT C8 4 C9 C7 1H8C 2H8C CONECT C7 4 C8 C6 1H7C 2H7C CONECT C6 4 C7 C5 1H6C 2H6C CONECT C5 4 C6 C4 1H5C 2H5C CONECT C4 4 C5 C3 1H4C 2H4C CONECT C3 4 C4 H3 N3 C2 CONECT N3 3 C3 1H3N 2H3N CONECT C2 4 C3 H2 OH2 C1 CONECT OH2 2 C2 H2O CONECT C1 3 C2 O OXT CONECT O 1 C1 CONECT OXT 2 C1 HXT CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT H3 1 C3 CONECT 1H3N 1 N3 CONECT 2H3N 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* C1* H2* C3* CONECT C3* 4 C2* C4* H3* O3* CONECT O3* 2 C3* H3 CONECT C1* 4 C2* O4* H1* N9 CONECT N9 3 C1* C8 C4 CONECT C8 3 N9 H8 N7 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C6 3 C5 N1 N6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N6 3 C6 1HN6 2HN6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C2 C4 CONECT O4* 2 C1* C4* CONECT C4* 4 C3* O4* H4* C5* CONECT C5* 4 C4* O5* 1H5* 2H5* CONECT O5* 2 C5* PA CONECT PA 4 O5* O3A O2A O1A CONECT O2A 1 PA CONECT O1A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O3B O1B O2B CONECT O1B 1 PB CONECT O2B 1 PB CONECT O3B 2 PB C7T CONECT C7T 4 O3B C6T 1H7T 2H7T CONECT C6T 4 C7T C5T 1H6T 2H6T CONECT C5T 3 C6T C4T S1T 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 1H1M 2H1M 3H1M CONECT 1H6T 1 C6T CONECT 2H6T 1 C6T CONECT 1H7T 1 C7T CONECT 2H7T 1 C7T CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H2* 1 C2* CONECT H1 1 O2* CONECT H3* 1 C3* CONECT H3 1 O3* CONECT 1H1M 1 C1M CONECT 2H1M 1 C1M CONECT 3H1M 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 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 1HC6 2HC6 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' C1* 1HN' CONECT C1* 4 N1' C2* 1H1* 2H1* 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 1HN' 1 N1' 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 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H6' 1 C6' CONECT 1H1* 1 C1* CONECT 2H1* 1 C1* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT H5* 1 C5* CONECT H6* 1 C6* CONECT H7* 1 C7* END HET AI1 51 HETSYN AI1 N-BENZYL-3-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL- HETSYN 2 AI1 TETRAHYDRO-PYRAN-2-YLOXY)-BENZAMIDE; BMSC001; 3- HETSYN 3 AI1 BENZYLAMINOCARBONYLPHENYL-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 1H11 2H11 3H11 CONECT O5 2 C4 C6 CONECT C6 4 O5 C7 1H6 2H6 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT H7 1 C7 CONECT H12 1 O12 CONECT H13 1 O13 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H9 1 O9 CONECT H10 1 O10 END HET AI2 23 HETSYN AI2 (2S,3R,4S)-2-METHYL-3,4-DIHYDROXY-OXOLAN-2,3-DIOXY- HETSYN 2 AI2 BORATE HETNAM AI2 3A-METHYL-5,6-DIHYDRO-FURO[2,3-D][1,3,2]DIOXABOROLE-2, HETNAM 2 AI2 2,6,6A-TETRAOL FORMUL AI2 C5 H10 O7 B1 1- RESIDUE AI3 40 CONECT C1 3 C2 H1 C6 CONECT C2 3 C1 C16 C3 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 H13 N14 CONECT N14 3 C13 H14 C15 CONECT C15 3 N14 C16 C24 CONECT C16 3 C2 C15 C22 CONECT C22 4 C16 1H22 2H22 C23 CONECT C23 3 C22 C32 C24 CONECT C24 3 C15 C23 C29 CONECT C29 3 C24 C30 H29 CONECT C30 3 C29 O40 C31 CONECT C31 3 C30 C32 O38 CONECT C32 3 C23 C31 H32 CONECT O38 2 C31 C39 CONECT C39 4 O38 1H39 2H39 O40 CONECT O40 2 C30 C39 CONECT O45 2 C6 C47 CONECT C47 4 O45 1H47 2H47 3H47 CONECT O49 2 C5 C51 CONECT C51 4 O49 1H51 2H51 3H51 CONECT H13 1 C13 CONECT H14 1 N14 CONECT H1 1 C1 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 3H47 1 C47 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 3H51 1 C51 CONECT H4 1 C4 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H32 1 C32 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT H29 1 C29 END HET AI3 40 HETSYN AI3 AI-III-52 HETNAM AI3 2,3-DIMETHOXY-12H-[1,3]DIOXOLO[5,6]INDENO[1,2-C] HETNAM 2 AI3 ISOQUINOLIN-6-IUM FORMUL AI3 C19 H16 N1 O4 RESIDUE AIA 41 CONECT C2 4 C6 H2 N1 C5 CONECT C3 4 N1 H3 C8 C7 CONECT C4 3 N1 O10 C9 CONECT C5 4 C2 C7 1H5 2H5 CONECT C6 2 C2 C11 CONECT C7 4 C3 C5 1H7 2H7 CONECT C8 4 C3 1H8 2H8 N12 CONECT C9 4 C4 H9 N14 C13 CONECT N1 3 C2 C3 C4 CONECT O10 1 C4 CONECT C11 2 C6 H11 CONECT N12 3 C8 1H12 2H12 CONECT C13 4 C9 H13 C16 C17 CONECT N14 3 C9 1H14 2H14 CONECT C16 4 C13 1H16 2H16 C18 CONECT C17 4 C13 C19 1H17 2H17 CONECT C18 4 C16 1H18 2H18 C19 CONECT C19 4 C17 C18 1H19 2H19 CONECT H11 1 C11 CONECT H2 1 C2 CONECT H9 1 C9 CONECT 1H14 1 N14 CONECT 2H14 1 N14 CONECT H13 1 C13 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H3 1 C3 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H12 1 N12 CONECT 2H12 1 N12 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H5 1 C5 CONECT 2H5 1 C5 END HET AIA 41 HETNAM AIA (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1- HETNAM 2 AIA YL]-1-CYCLOPENTYL-2-OXOETHANAMINE FORMUL AIA C14 H23 N3 O1 RESIDUE AIB 16 CONECT N 3 CA 1HN 2HN CONECT CA 4 N C CB1 CB2 CONECT C 3 CA O1 O2 CONECT O1 1 C CONECT O2 2 C HO2 CONECT CB1 4 CA 1HB1 2HB1 3HB1 CONECT CB2 4 CA 1HB2 2HB2 3HB2 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HO2 1 O2 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 3HB1 1 CB1 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 3HB2 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 8HC CONECT C5 3 C4 C7 C11 CONECT C6 4 C1 C12 C16 S1 CONECT N1 3 C3 C14 1HN CONECT C2 3 C12 O1 O2 CONECT N3 3 C12 C13 C15 CONECT C4 4 C5 C3 N2 4HC CONECT C1 4 C6 1HC 2HC 3HC CONECT C3 3 N1 C4 O3 CONECT C7 3 C8 C5 7HC CONECT C9 3 C8 C10 9HC CONECT C10 3 C9 C11 1HC0 CONECT C11 3 C5 C10 1HC1 CONECT C12 4 C6 C2 N3 1HC2 CONECT C13 4 N3 C14 S1 1HC3 CONECT C14 4 N1 C13 C15 1HC4 CONECT C15 3 N3 C14 O4 CONECT C16 4 C6 1H16 2H16 3H16 CONECT N2 3 C4 1HN2 2HN2 CONECT O1 1 C2 CONECT O2 2 C2 2HO CONECT O3 1 C3 CONECT O4 1 C15 CONECT S1 2 C6 C13 CONECT 8HC 1 C8 CONECT 7HC 1 C7 CONECT 9HC 1 C9 CONECT 4HC 1 C4 CONECT 1HC1 1 C11 CONECT 1HC 1 C1 CONECT 2HC 1 C1 CONECT 3HC 1 C1 CONECT 1HC2 1 C12 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1HN 1 N1 CONECT 1HC4 1 C14 CONECT 2HO 1 O2 CONECT 1HC3 1 C13 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1HC0 1 C10 END HET AIC 43 HETSYN AIC AMPICILLIN; D(-)-ALPHA-AMINOBENZYLPENICILLIN; 6-[D(-)- HETSYN 2 AIC ALPHA-AMINOPHENYLLACETAMIDO]PENICILLANIC ACID HETNAM AIC (2S,5R,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3, HETNAM 2 AIC 3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2- HETNAM 3 AIC CARBOXYLIC ACID FORMUL AIC C16 H19 N3 O4 S1 RESIDUE AIG 43 CONECT C1 4 O5 H1 O1 C2 CONECT O1 2 C1 C1' CONECT C2 4 C1 H2 O2 C3 CONECT O2 2 C2 HO2 CONECT C3 4 C2 H3 N3 C4 CONECT C4 4 C3 C5 H4 O4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 H5 O5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 1H6 2H6 CONECT O6 2 C6 HO6 CONECT N3 3 C3 1HN3 2HN3 CONECT C1' 4 O1 1H1' 2H1' C2' CONECT C2' 4 C1' 1H2' 2H2' C3' CONECT C3' 4 C2' 1H3' 2H3' C4' CONECT C4' 4 C3' 1H4' 2H4' C5' CONECT C5' 4 C4' 1H5' 2H5' C6' CONECT C6' 4 C5' 1H6' 2H6' 3H6' CONECT HO6 1 O6 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H4' 1 C4' CONECT 2H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 3H6' 1 C6' CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 END HET AIG 43 HETNAM AIG 4-AMINO-2-HEXYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3, HETNAM 2 AIG 5-DIOL FORMUL AIG C12 H25 N1 O5 RESIDUE AIH 65 CONECT C1 4 S11 C2 C12 H1 CONECT C2 4 C1 C19 O3 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 C18 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C17 O16 CONECT O16 2 C15 H16 CONECT C17 3 C15 C18 H17 CONECT C18 3 C12 C17 H18 CONECT C19 3 C2 C24 C20 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 O25 C23 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT O25 2 C22 C26 CONECT C26 4 O25 C27 1H26 2H26 CONECT C27 4 C26 N28 1H27 2H27 CONECT N28 3 C27 C34 C29 CONECT C29 4 N28 C30 1H29 2H29 CONECT C30 4 C29 C32 C31 H30 CONECT C31 4 C30 1H31 2H31 3H31 CONECT C32 4 C30 C33 C34 H32 CONECT C33 4 C32 1H33 2H33 3H33 CONECT C34 4 N28 C32 1H34 2H34 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT H32 1 C32 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H1 1 C1 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 O16 CONECT H14 1 C14 CONECT H13 1 C13 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 END HET AIH 65 HETSYN AIH COMPOUND 15 HETNAM AIH (2S,3R)-2-(4-{2-[(3R,4R)-3,4-DIMETHYLPYRROLIDIN-1-YL] HETNAM 2 AIH ETHOXY}PHENYL)-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-1,4- HETNAM 3 AIH BENZOXATHIIN-6-OL FORMUL AIH C28 H31 N1 O4 S1 RESIDUE AIJ 62 CONECT C1 4 S11 C2 C12 H1 CONECT C2 4 C1 C19 O3 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 C18 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C17 O16 CONECT O16 2 C15 H16 CONECT C17 3 C15 C18 H17 CONECT C18 3 C12 C17 H18 CONECT C19 3 C2 C24 C20 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 O25 C23 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT O25 2 C22 C26 CONECT C26 4 O25 C27 1H26 2H26 CONECT C27 4 C26 C28 N29 H27 CONECT C28 4 C27 1H28 2H28 3H28 CONECT N29 3 C27 C33 C30 CONECT C30 4 N29 C31 1H30 2H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 N29 C32 1H33 2H33 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H1 1 C1 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 O16 CONECT H14 1 C14 CONECT H13 1 C13 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H30 1 C30 CONECT 2H30 1 C30 END HET AIJ 62 HETSYN AIJ COMPOUND 18 HETNAM AIJ (2S,3R)-3-(4-HYDROXYPHENYL)-2-(4-{[(2S)-2-PYRROLIDIN- HETNAM 2 AIJ 1-YLPROPYL]OXY}PHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6- HETNAM 3 AIJ OL FORMUL AIJ C27 H29 N1 O4 S1 RESIDUE AIK 72 CONECT C14 3 C13 C10 H14 CONECT C10 3 C14 N9 C11 CONECT N9 3 C10 C8 H9 CONECT C8 3 N9 C6 O8 CONECT C6 3 C8 N5 C7 CONECT C7 3 C6 C3 H7 CONECT C3 3 C7 N2 C4 CONECT N2 3 C3 H2 C1 CONECT C1 3 N2 H1 O1 CONECT O1 1 C1 CONECT C4 3 C3 H4 N5 CONECT N5 3 C6 C4 C5 CONECT C5 4 N5 1H5 2H5 3H5 CONECT O8 1 C8 CONECT C11 3 C10 H11 N12 CONECT N12 3 C11 C13 C12 CONECT C12 4 N12 1H12 2H12 3H12 CONECT C13 3 C14 N12 C15 CONECT C15 3 C13 O15 N16 CONECT O15 1 C15 CONECT N16 3 C15 H16 C17 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 H26 C27 CONECT C27 4 N26 1H27 2H27 C28 CONECT C28 4 C27 1H28 2H28 C29 CONECT C29 4 C28 1H29 2H29 N30 CONECT N30 3 C29 C32 C31 CONECT C32 4 N30 1H32 2H32 3H32 CONECT C31 4 N30 1H31 2H31 3H31 CONECT C19 3 C20 S18 C22 CONECT C22 4 C19 H22 C23 C24 CONECT C23 4 C22 1H23 2H23 3H23 CONECT C24 4 C22 1H24 2H24 3H24 CONECT S18 2 C17 C19 CONECT H2 1 N2 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H9 1 N9 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H16 1 N16 CONECT H26 1 N26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 END HET AIK 72 HETNAM AIK N-[3-(DIMETHYLAMINO)PROPYL]-2-({[4-({[4-(FORMYLAMINO)- HETNAM 2 AIK 1-METHYL-1H-PYRROL-2-YL]CARBONYL}AMINO)-1-METHYL-1H- HETNAM 3 AIK PYRROL-2-YL]CARBONYL}AMINO)-5-ISOPROPYL-1,3-THIAZOLE- HETNAM 4 AIK 4-CARBOXAMIDE FORMUL AIK C25 H34 N8 O4 S1 RESIDUE AIM 27 CONECT C01 4 C02 C06 1HC1 2HC1 CONECT C02 4 C01 C03 N20 1HC2 CONECT C03 4 C02 C04 1HC3 2HC3 CONECT C04 4 C03 C05 1HC4 2HC4 CONECT C05 3 C04 C06 C22 CONECT C06 4 C01 C05 1HC6 2HC6 CONECT N20 3 C02 1HN1 2HN1 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 1H26 CONECT N27 3 C24 1HN2 2HN2 CONECT 1H26 1 C26 CONECT 1HN2 1 N27 CONECT 2HN2 1 N27 CONECT 1HC4 1 C04 CONECT 2HC4 1 C04 CONECT 1HC3 1 C03 CONECT 2HC3 1 C03 CONECT 1HC2 1 C02 CONECT 1HC1 1 C01 CONECT 2HC1 1 C01 CONECT 1HC6 1 C06 CONECT 2HC6 1 C06 CONECT 1HN1 1 N20 CONECT 2HN1 1 N20 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 HO1 C7 CONECT C7 3 O1 O2 C3 CONECT O2 1 C7 CONECT C3 3 C7 C2 C4 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 1H9 2H9 3H9 CONECT HO1 1 O1 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 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 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 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 1H13 2H13 3H13 CONECT C14 4 C12 1H14 2H14 3H14 CONECT C16 3 C17 N2 O3 CONECT C17 4 C16 C18 N6 H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 N3 1H20 2H20 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 1H25 2H25 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 1HN4 2HN4 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 1HN9 2HN9 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 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 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 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT HN5 1 N5 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT HN8 1 N8 CONECT 1HN9 1 N9 CONECT 2HN9 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 1H1 CONECT C2 3 C1 C9 C3 CONECT C9 4 C2 S1 1H9 2H9 CONECT C3 3 C2 N3 C4 CONECT N3 2 C3 C8 CONECT C8 3 N3 N2 N1 CONECT N2 3 C8 1HN2 2HN2 CONECT N1 3 C8 C7 1HN1 CONECT C7 3 N1 O1 C4 CONECT O1 1 C7 CONECT C4 3 C3 C7 C5 CONECT C5 3 C4 C6 1H5 CONECT C6 3 C1 C5 N4 CONECT N4 3 C6 1HN4 2HN4 CONECT S1 2 C9 C10 CONECT C10 3 S1 N5 N6 CONECT N5 2 C10 C11 CONECT N6 3 C10 C12 1HN6 CONECT C11 3 N5 C12 1H11 CONECT C12 3 N6 C11 1H12 CONECT 1H11 1 C11 CONECT 1H12 1 C12 CONECT 1HN6 1 N6 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H1 1 C1 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT 1H5 1 C5 CONECT 1HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 END HET AIQ 32 HETNAM AIQ 2,6-DIAMINO-8-(1H-IMIDAZOL-2-YLSULFANYLMETHYL)-3H- HETNAM 2 AIQ QUINAZOLINE-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 1HN6 2HN6 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' 2HO' CONECT O3' 2 C3' 3HO' CONECT C5' 4 C4' O5' 1HC5 2HC5 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 HO6 1 O6 CONECT HO7 1 O7 CONECT 1HC5 1 C5' CONECT 2HC5 1 C5' CONECT HC4' 1 C4' CONECT HC3' 1 C3' CONECT 3HO' 1 O3' CONECT HC2' 1 C2' CONECT 2HO' 1 O2' CONECT HC1' 1 C1' CONECT HC2 1 C2 CONECT HC4 1 C4 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 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* C1* H2* C3* CONECT C3* 4 C2* C4* H3* O3* CONECT O3* 2 C3* H3 CONECT C4* 4 C3* C5* H4* O4* CONECT C5* 4 C4* O5* 1H5* 2H5* CONECT O5* 2 C5* H5* CONECT O4* 2 C4* C1* CONECT C1* 4 C2* O4* H1* N1 CONECT N1 3 C1* C2 C5 CONECT C2 3 N1 H2 N3 CONECT N3 2 C2 C4 CONECT C4 3 N3 H4 C5 CONECT C5 3 N1 C4 N6 CONECT N6 3 C5 1HN6 2HN6 CONECT H5* 1 O5* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H2 1 C2 CONECT H4 1 C4 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H2* 1 C2* CONECT H1 1 O2* CONECT H3* 1 C3* CONECT H3 1 O3* END HET AIS 28 HETNAM AIS 5-AMINOIMIDAZOLE RIBONUCLEOSIDE FORMUL AIS C8 H13 N3 O4 RESIDUE AIT 62 CONECT C1 4 S11 C2 C12 H1 CONECT C2 4 C1 C19 O3 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 C18 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C17 O16 CONECT O16 2 C15 H16 CONECT C17 3 C15 C18 H17 CONECT C18 3 C12 C17 H18 CONECT C19 3 C2 C24 C20 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 O25 C23 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT O25 2 C22 C26 CONECT C26 4 O25 C27 1H26 2H26 CONECT C27 4 C26 C28 N29 H27 CONECT C28 4 C27 1H28 2H28 3H28 CONECT N29 3 C27 C33 C30 CONECT C30 4 N29 C31 1H30 2H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 N29 C32 1H33 2H33 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H1 1 C1 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 O16 CONECT H14 1 C14 CONECT H13 1 C13 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H30 1 C30 CONECT 2H30 1 C30 END HET AIT 62 HETSYN AIT COMPOUND 19 HETNAM AIT (2S,3R)-3-(4-HYDROXYPHENYL)-2-(4-{[(2R)-2-PYRROLIDIN- HETNAM 2 AIT 1-YLPROPYL]OXY}PHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6- HETNAM 3 AIT OL FORMUL AIT C27 H29 N1 O4 S1 RESIDUE AIU 65 CONECT C1 4 S11 C2 C12 H1 CONECT C2 4 C1 C19 O3 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 C18 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C17 O16 CONECT O16 2 C15 H16 CONECT C17 3 C15 C18 H17 CONECT C18 3 C12 C17 H18 CONECT C19 3 C2 C24 C20 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 O25 C23 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT O25 2 C22 C26 CONECT C26 4 O25 C27 1H26 2H26 CONECT C27 4 C26 N28 1H27 2H27 CONECT N28 3 C27 C34 C29 CONECT C29 4 N28 C30 1H29 2H29 CONECT C30 4 C29 C32 C31 H30 CONECT C31 4 C30 1H31 2H31 3H31 CONECT C32 4 C30 C33 C34 H32 CONECT C33 4 C32 1H33 2H33 3H33 CONECT C34 4 N28 C32 1H34 2H34 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT H32 1 C32 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H1 1 C1 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 O16 CONECT H14 1 C14 CONECT H13 1 C13 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 END HET AIU 65 HETSYN AIU COMPOUND 16 HETNAM AIU (2S,3R)-2-(4-{2-[(3S,4S)-3,4-DIMETHYLPYRROLIDIN-1-YL] HETNAM 2 AIU ETHOXY}PHENYL)-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-1,4- HETNAM 3 AIU BENZOXATHIIN-6-OL FORMUL AIU C28 H31 N1 O4 S1 RESIDUE AIZ 61 CONECT C1 3 C3 N4 C2 CONECT C2 3 C1 C6 C5 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 H10 C14 CONECT C11 3 C6 C14 H11 CONECT C12 3 C7 C15 N16 CONECT C13 3 C8 C17 C15 CONECT C14 3 C10 C11 N18 CONECT C15 3 C12 C13 H15 CONECT N16 3 C12 H16 C19 CONECT C17 3 C13 O20 O35 CONECT N18 3 C14 H18 C21 CONECT C19 3 N16 O23 C22 CONECT O20 2 C17 H20 CONECT C21 3 N18 C25 C24 CONECT C22 4 C19 1H22 2H22 C26 CONECT O23 1 C19 CONECT C24 3 C21 C27 8CL2 CONECT C25 3 C21 H25 C29 CONECT C26 4 C22 1H26 2H26 C30 CONECT C27 3 C24 C31 H27 CONECT 8CL2 1 C24 CONECT C29 3 C25 H29 C31 CONECT C30 4 C26 1H30 2H30 N32 CONECT C31 3 C27 C29 H31 CONECT N32 3 C30 C33 C34 CONECT C33 4 N32 1H33 2H33 3H33 CONECT C34 4 N32 1H34 2H34 3H34 CONECT O35 1 C17 CONECT H20 1 O20 CONECT H15 1 C15 CONECT H16 1 N16 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H18 1 N18 CONECT H25 1 C25 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H27 1 C27 CONECT H11 1 C11 CONECT H6 1 C6 END HET AIZ 61 HETNAM AIZ 3-{6-[(2-CHLOROPHENYL)AMINO]-1H-INDAZOL-3-YL}-5-{[4- HETNAM 2 AIZ (DIMETHYLAMINO)BUTANOYL]AMINO}BENZOIC ACID FORMUL AIZ C26 H26 N5 O3 CL1 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 1H8B 2H8B CONECT S9 3 C8B C10 O13 CONECT C10 4 S9 C11 1H10 2H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 1H12 2H12 CONECT O13 1 S9 CONECT H6B 1 C6B CONECT H7 1 C7 CONECT 1H8B 1 C8B CONECT 2H8B 1 C8B CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT HS5 1 S5 END HET AJ3 19 HETNAM AJ3 3-(PROP-2-ENE-1-SULFINYL)-PROPENE-1-THIOL FORMUL AJ3 C6 H10 O1 S2 RESIDUE AJM 44 CONECT O1 2 C15 HO1 CONECT C15 4 O1 C14 C5 H15 CONECT C5 4 C15 C6 C1 C4 CONECT C4 4 C5 C3 1H4 2H4 CONECT C6 3 C5 C11 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C11 3 C6 N1 C10 CONECT C10 3 C9 C11 H10 CONECT C14 4 C15 C13 C3 H14 CONECT C13 4 C14 C12 C16 H13 CONECT C16 4 C13 C17 1H16 2H16 CONECT C3 4 C4 C14 H3 N2 CONECT N2 3 C3 C2 C17 CONECT C17 4 C16 N2 O2 H17 CONECT O2 2 C17 HO2 CONECT C2 4 N2 C1 C12 H2 CONECT C12 4 C13 C2 1H12 2H12 CONECT C1 4 C5 C2 N1 H1 CONECT N1 3 C11 C1 C18 CONECT C18 4 N1 1H18 2H18 3H18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H3 1 C3 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT HO2 1 O2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H15 1 C15 CONECT HO1 1 O1 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 END HET AJM 44 HETNAM AJM AJMALINE FORMUL AJM C18 H22 N2 O2 RESIDUE AKA 105 CONECT O15 1 C42 CONECT C42 3 O15 C39 C40 CONECT C40 4 C42 1H40 2H40 C38 CONECT C38 4 C40 C37 1H38 2H38 CONECT C39 4 C42 O14 H39 C41 CONECT C41 4 C39 1H41 2H41 3H41 CONECT O14 2 C39 C37 CONECT C37 4 C38 O14 O13 H37 CONECT O13 2 C37 C35 CONECT C35 4 O13 C34 H35 C33 CONECT C34 4 C35 O11 H34 C36 CONECT C36 4 C34 1H36 2H36 3H36 CONECT O11 2 C34 C31 CONECT C33 4 C35 H33 O12 C32 CONECT O12 2 C33 H12 CONECT C32 4 C33 C31 1H32 2H32 CONECT C31 4 O11 C32 O4* H31 CONECT O4* 2 C31 C4* CONECT C4* 4 O4* C5* H4* C3* CONECT C5* 4 C4* O5* H5* C6* CONECT C6* 4 C5* 1H6* 2H6* 3H6* CONECT O5* 2 C5* C1* CONECT C3* 4 C4* H3* N3* C2* CONECT N3* 3 C3* C8* C7* CONECT C8* 4 N3* 1H8* 2H8* 3H8* CONECT C7* 4 N3* 1H7* 2H7* 3H7* CONECT C2* 4 C3* C1* 1H2* 2H2* CONECT C1* 4 O5* C2* O7 H1* CONECT O7 2 C1* C7 CONECT C7 4 O7 C20 H7 C8 CONECT C8 4 C7 1H8 2H8 C9 CONECT C9 4 C8 O9 C10 C13 CONECT O9 2 C9 HO9 CONECT C13 4 C9 1H13 2H13 C14 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C20 3 C7 C19 C6 CONECT C19 3 C20 C11 C10 CONECT C10 4 C9 C19 1H10 2H10 CONECT C11 3 C19 C18 H11 CONECT C18 3 C11 C12 C17 CONECT C17 3 C18 C6 C5 CONECT C6 3 C20 C17 O6 CONECT O6 2 C6 HO6 CONECT C12 3 C18 C15 O3 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 HO4 1 O4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H11 1 C11 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H1* 1 C1* CONECT H5* 1 C5* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT 3H6* 1 C6* CONECT H4* 1 C4* CONECT H31 1 C31 CONECT H34 1 C34 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 CONECT H33 1 C33 CONECT H12 1 O12 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H3* 1 C3* CONECT 1H8* 1 C8* CONECT 2H8* 1 C8* CONECT 3H8* 1 C8* CONECT 1H7* 1 C7* CONECT 2H7* 1 C7* CONECT 3H7* 1 C7* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT HO9 1 O9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 END HET AKA 105 HETSYN AKA 10-{4-DIMETHYLAMINO-5-[4-HYDROXY-6-METHYL-5-(6-METHYL- HETSYN 2 AKA 5-OXO-TETRAHYDRO-PYRAN-2-YLOXY)-TETRAHYDRO-PYRANE-2- HETSYN 3 AKA YLOXY]-6-METHYL-TETRAHYDRO-PYRAN-2-YLOXY}-8-ETHYL-1,8, HETSYN 4 AKA 11-TRIHYDROXY-7,8,9,10-TETRAHYDRO-NAPHTHACENE-5,12- HETSYN 5 AKA 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 1H2 CONECT C3 3 C2 C4 O3 CONECT C4 4 C3 1H4 2H4 3H4 CONECT O3 1 C3 CONECT N4 3 C2 1HN4 2HN4 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H2 1 C2 CONECT HO2 1 O2 CONECT 1HN4 1 N4 CONECT 2HN4 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 C44 C02 CONECT C02 3 O01 O03 NP4 CONECT O03 1 C02 CONECT NP4 3 C02 C05 HP4 CONECT C05 4 NP4 C36 C06 H05 CONECT C06 4 C05 O07 C08 H06 CONECT O07 2 C06 H07 CONECT C08 4 C06 C09 1H08 2H08 CONECT C09 4 C08 C10 N29 C17 CONECT C10 4 C09 C11 1H10 2H10 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 C35 O18 CONECT O18 1 C17 CONECT C19 4 C35 C28 C20 H19 CONECT C20 4 C19 O49 C22 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 1H36 2H36 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 1H44 2H44 CONECT C45 4 C44 O46 1H45 2H45 CONECT O46 2 C45 C47 CONECT C47 4 O46 C48 1H47 2H47 CONECT C48 4 C47 1H48 2H48 3H48 CONECT O49 2 C20 C51 CONECT N50 3 C22 C51 H50 CONECT C51 3 O49 N50 O52 CONECT O52 1 C51 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 3H48 1 C48 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT HP4 1 NP4 CONECT H05 1 C05 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H06 1 C06 CONECT H07 1 O07 CONECT 1H08 1 C08 CONECT 2H08 1 C08 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H29 1 N29 CONECT H30 1 C30 CONECT H19 1 C19 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H50 1 N50 CONECT H20 1 C20 END HET AKC 85 HETSYN AKC 2-ETHOXYETHYL (2S,3S)-4-((S)-2-BENZYL-3-OXO-4-((3AR, HETSYN 2 AKC 8R,8AS)-2-OXO-3,3A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D] HETSYN 3 AKC OXAZOL-8-YL)-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1- HETSYN 4 AKC PHENYLBUTAN-2-YLCARBAMATE HETNAM AKC 2-ETHOXYETHYL (1S,2S)-3-{(2S)-4-[(3AS,8S,8AR)-2-OXO-3, HETNAM 2 AKC 3A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D][1,3]OXAZOL-8-YL]- HETNAM 3 AKC 2-BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL}-1-BENZYL-2- HETNAM 4 AKC HYDROXYPROPYLCARBAMATE FORMUL AKC C36 H39 N3 O7 RESIDUE AKG 16 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 3 C1 C3 O5 CONECT O5 1 C2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 3 C4 O3 O4 CONECT O3 1 C5 CONECT O4 2 C5 HO4 CONECT HO2 1 O2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 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 1HN 2HN CONECT CA 4 N CB HA C CONECT CB 4 CA CG 1HB 2HB 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 1HM 2HM CL1 CONECT CL1 1 CM CONECT HD2 1 OD2 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HM 1 CM CONECT 2HM 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 N1 O3 CL1 RESIDUE AKN 83 CONECT C1 4 O8 O2 C3 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 C9 O8 H7 CONECT O8 2 C1 C7 CONECT C9 4 C7 N10 1H9 2H9 CONECT N10 3 C9 1H10 2H10 CONECT C11 4 C13 N12 C19 H11 CONECT N12 3 C11 C35 HN12 CONECT C13 4 C11 C14 1H13 2H13 CONECT C14 4 C13 N15 C16 H14 CONECT N15 3 C14 1H15 2H15 CONECT C16 4 O2 C14 C17 H16 CONECT C17 4 C16 C19 O18 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 1H25 2H25 CONECT C26 4 C24 C28 O27 H26 CONECT O27 2 C26 HO27 CONECT C28 4 C26 O29 C30 H28 CONECT O29 2 C21 C28 CONECT C30 4 C28 O31 1H30 2H30 CONECT O31 2 C30 HO31 CONECT O32 2 C3 HO32 CONECT O33 2 C4 HO33 CONECT N34 3 C39 1H34 2H34 CONECT C35 3 N12 O36 C37 CONECT O36 1 C35 CONECT C37 4 C35 O40 C38 H37 CONECT C38 4 C37 C39 1H38 2H38 CONECT C39 4 N34 C38 1H39 2H39 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 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 N10 CONECT 2H10 1 N10 CONECT H11 1 C11 CONECT HN12 1 N12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H14 1 C14 CONECT 1H15 1 N15 CONECT 2H15 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 1H25 1 N25 CONECT 2H25 1 N25 CONECT H26 1 C26 CONECT HO27 1 O27 CONECT H28 1 C28 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT HO31 1 O31 CONECT HO32 1 O32 CONECT HO33 1 O33 CONECT 1H34 1 N34 CONECT 2H34 1 N34 CONECT H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 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- HETNAM 2 AKN 3-DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-4-[(6-AMINO-6- HETNAM 3 AKN DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-3-HYDROXYCYCLOHEXYL} HETNAM 4 AKN -2-HYDROXYBUTANAMIDE FORMUL AKN C22 H43 N5 O13 RESIDUE AKP 122 CONECT C1 4 C3 N7 C2 H1 CONECT C2 4 C1 O1 O15 C11 CONECT O1 2 C2 HO1 CONECT C3 4 C1 C4 1H3 2H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 1H5 2H5 CONECT N1 3 C11 C6 HN1 CONECT C6 4 N1 C8 C7 H6 CONECT C7 3 C6 O2 O3 CONECT O2 1 C7 CONECT C8 4 C6 C9 1H8 2H8 CONECT C9 3 C8 C39 C10 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 N4 O9 CONECT O9 1 C15 CONECT N4 3 C15 C16 HN4 CONECT C16 4 N4 C17 C18 H16 CONECT C17 3 C16 N5 O12 CONECT O12 1 C17 CONECT C18 4 C16 C19 1H18 2H18 CONECT C19 4 C18 C28 C29 H19 CONECT N5 3 C17 C20 HN5 CONECT C20 4 N5 C21 C22 H20 CONECT C21 3 C20 N6 O13 CONECT O13 1 C21 CONECT C22 4 C20 C23 C24 H22 CONECT C23 4 C22 1H23 2H23 3H23 CONECT C24 4 C22 C30 1H24 2H24 CONECT N6 3 C21 C25 HN6 CONECT C25 4 N6 C26 C27 H25 CONECT C26 3 C25 N7 O14 CONECT O14 1 C26 CONECT C27 4 C25 C31 1H27 2H27 CONECT N7 3 C1 C26 HN7 CONECT C28 4 C19 1H28 2H28 3H28 CONECT C29 4 C19 1H29 2H29 3H29 CONECT C30 4 C24 1H30 2H30 3H30 CONECT C31 4 C27 C32 C33 H31 CONECT C32 4 C31 C34 1H32 2H32 CONECT C33 4 C31 C35 1H33 2H33 CONECT C34 4 C32 C36 1H34 2H34 CONECT C35 4 C33 C36 1H35 2H35 CONECT C36 4 C34 C35 1H36 2H36 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 1H5 1 C5 CONECT 2H5 1 C5 CONECT H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H1 1 C1 CONECT HN7 1 N7 CONECT H25 1 C25 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT HN6 1 N6 CONECT H20 1 C20 CONECT HN5 1 N5 CONECT H16 1 C16 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H19 1 C19 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT HN4 1 N4 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H37 1 C37 CONECT H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT HO1 1 O1 CONECT H15 1 O15 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H39 1 C39 CONECT H41 1 C41 CONECT H38 1 C38 CONECT H10 1 C10 CONECT H2 1 O10 CONECT HO7 1 O7 CONECT HO3 1 O3 END HET AKP 122 HETNAM AKP N-(PYRAZIN-2-YLCARBONYL)LEUCYLISOLEUCYL-N~1~-{1-[2-({ HETNAM 2 AKP 1-CARBOXY-2-[4-(PHOSPHONOOXY)PHENYL]ETHYL}AMINO)-1,1- HETNAM 3 AKP DIHYDROXY-2-OXOETHYL]BUT-3-ENYL}-3- HETNAM 4 AKP CYCLOHEXYLALANINAMIDE FORMUL AKP C41 H60 N7 O13 P1 RESIDUE AKR 9 CONECT CA 3 C 1HA CB CONECT CB 3 CA 2HB 3HB CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HA 1 CA CONECT 2HB 1 CB CONECT 3HB 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 C18 C15 CONECT C15 3 C12 C16 C1 CONECT C1 3 C15 H2 C2 CONECT C2 3 C1 H3 C3 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 C20 O6 CONECT O6 2 C6 HO6 CONECT C11 3 C18 H11 C19 CONECT C19 3 C11 C20 C10 CONECT C10 4 C19 C9 1H10 2H10 CONECT C20 3 C6 C19 C7 CONECT C7 4 C20 H7 O7 C8 CONECT C8 4 C7 1H8 2H8 C9 CONECT C9 4 C10 C8 O9 C13 CONECT O9 2 C9 HO9 CONECT C13 4 C9 1H13 2H13 C14 CONECT C14 4 C13 1H14 2H14 3H14 CONECT O7 2 C7 C1* CONECT C1* 4 O7 H1* O5* C2* CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C3* 4 C2* C4* H3* N3* CONECT N3* 3 C3* C8* C7* CONECT C8* 4 N3* 1H8* 2H8* 3H8* CONECT C7* 4 N3* 1H7* 2H7* 3H7* CONECT C4* 4 C3* C5* H4* O4* CONECT O4* 2 C4* H1 CONECT C5* 4 C4* O5* H5* C6* CONECT O5* 2 C1* C5* CONECT C6* 4 C5* 1H6* 2H6* 3H6* CONECT HO4 1 O4 CONECT H11 1 C11 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H1* 1 C1* CONECT H5* 1 C5* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT 3H6* 1 C6* CONECT H4* 1 C4* CONECT H1 1 O4* CONECT H3* 1 C3* CONECT 1H8* 1 C8* CONECT 2H8* 1 C8* CONECT 3H8* 1 C8* CONECT 1H7* 1 C7* CONECT 2H7* 1 C7* CONECT 3H7* 1 C7* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT HO9 1 O9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 END HET AKT 70 HETSYN AKT 10-(4-DIMETHYLAMINO-5-HYDROXY-6-METHYL-TETRAHYDRO- HETSYN 2 AKT PYRAN-2-YLOXY)-8-ETHYL-1,8,11-TRIHYDROXY-7,8,9,10- HETSYN 3 AKT TETRAHYDRO-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 1H10 2H10 CONECT C14 3 C10 O16 O17 CONECT O16 2 C14 C15 CONECT C15 4 O16 1H15 2H15 3H15 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 1H8 2H8 CONECT C9 4 C8 O23 C13 H9 CONECT O23 2 C9 H23 CONECT C13 4 C9 C22 1H13 2H13 CONECT C22 4 C13 1H22 2H22 3H22 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 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT H7 1 C7 CONECT H22 1 O22 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H9 1 C9 CONECT H23 1 O23 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 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 AL 1 CONECT AL 0 END HET AL 1 HETNAM AL ALUMINUM ION FORMUL AL AL1 3+ RESIDUE AL0 17 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA NG 1HB 2HB 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 1H9 2H9 CONECT C10 4 C9 C5 1H10 2H10 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 1H24 2H24 3H24 CONECT N21 3 S1 1HNL 2HNL 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 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1HNL 1 N21 CONECT 2HNL 1 N21 CONECT H4 1 C4 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 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, HETNAM 2 AL1 2-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 1H9 2H9 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 1HNL 2HNL 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 1H17 2H17 3H17 CONECT HO5 1 O5 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H10 1 C10 CONECT 1HNL 1 N21 CONECT 2HNL 1 N21 CONECT H4 1 C4 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 END HET AL2 38 HETSYN AL2 AL5424 HETNAM AL2 3,4-DIHYDRO-4-HYDROXY-2-(4-METHOXYPHENYL)-2H-THIENO[3, HETNAM 2 AL2 2-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 1H9 2H9 CONECT C10 4 O5 C9 C5 H10 CONECT C11 4 C12 N8 1H11 2H11 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 1HNL 2HNL 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 1H9 1 C9 CONECT 2H9 1 C9 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT 1HNL 1 N21 CONECT 2HNL 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, HETNAM 2 AL3 2-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 1H9 2H9 CONECT C10 4 C9 C5 N15 H10 CONECT C11 4 C12 N8 1H11 2H11 CONECT C12 4 C11 O13 1H12 2H12 CONECT C14 4 O13 1H14 2H14 3H14 CONECT C16 4 N15 C17 1H16 2H16 CONECT O1A 1 S1 CONECT O2A 1 S1 CONECT N21 3 S1 1HNL 2HNL 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 1H17 2H17 3H17 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1HNL 1 N21 CONECT 2HNL 1 N21 CONECT H4 1 C4 CONECT HNF 1 N15 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 END HET AL4 41 HETSYN AL4 AL4623 HETNAM AL4 (R)-4-ETHYLAMINO-3,4-DIHYDRO-2-(2-METHOYLETHYL)-2H- HETNAM 2 AL4 THIENO[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 1H9 2H9 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 1H16 2H16 3H16 CONECT O2A 1 S1 CONECT O1A 1 S1 CONECT N21 3 S1 1HNL 2HNL 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 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1HNL 1 N21 CONECT 2HNL 1 N21 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN8 1 N8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 END HET AL5 35 HETSYN AL5 AL5917 HETNAM AL5 THIOPHENE-2,5-DISULFONIC ACID 2-AMIDE-5-(4-METHYL- HETNAM 2 AL5 BENZYLAMIDE) 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 1HNL 2HNL 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 1H17 2H17 3H17 CONECT H9 1 C9 CONECT H10 1 C10 CONECT 1HNL 1 N21 CONECT 2HNL 1 N21 CONECT H4 1 C4 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 END HET AL6 35 HETSYN AL6 AL6528 HETNAM AL6 2-(3-METHOXYPHENYL)-2H-THIENO-[3,2-E]-1,2-THIAZINE-6- HETNAM 2 AL6 SULFINAMIDE-1,1-DIOXIDE FORMUL AL6 C13 H12 N2 O5 S3 RESIDUE AL7 42 CONECT C3 3 S1 S2 C4 CONECT C9 4 C10 N8 1H9 2H9 CONECT C10 4 C9 C5 N15 H10 CONECT C16 4 N15 1H16 2H16 3H16 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 1H24 2H24 3H24 CONECT N21 3 S1 1HNL 2HNL 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 1H9 1 C9 CONECT 2H9 1 C9 CONECT H10 1 C10 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1HNL 1 N21 CONECT 2HNL 1 N21 CONECT H4 1 C4 CONECT HNF 1 N15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H18 1 C18 END HET AL7 42 HETSYN AL7 AL7099A HETNAM AL7 (S)-3,4-DIHYDRO-2-(3-METHOXYPHENYL)-4-METHYLAMINO-2H- HETNAM 2 AL7 THIENO[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 1H9 2H9 CONECT C10 4 C9 C5 N15 H10 CONECT C16 4 N15 1H16 2H16 3H16 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 1H24 2H24 3H24 CONECT N21 3 S1 1HNL 2HNL 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 1H9 1 C9 CONECT 2H9 1 C9 CONECT H10 1 C10 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1HNL 1 N21 CONECT 2HNL 1 N21 CONECT H4 1 C4 CONECT HNF 1 N15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H18 1 C18 END HET AL8 42 HETSYN AL8 AL7089A HETNAM AL8 (R)-3,4-DIHYDRO-2-(3-METHOXYPHENYL)-4-METHYLAMINO-2H- HETNAM 2 AL8 THIENO[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 1H9 2H9 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 1HNL 2HNL 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 1H17 2H17 3H17 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1HNL 1 N21 CONECT 2HNL 1 N21 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN8 1 N8 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 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 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA 1HB 2HB 3HB CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 3HB 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 O1 C19 N3 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 2H9 1H9 CONECT C10 4 C7 C13 2H10 1H10 CONECT C11 4 C8 C14 2H11 1H11 CONECT C12 4 C9 C15 2H12 1H12 CONECT C13 4 C10 C16 2H13 1H13 CONECT C14 4 C11 C17 2H14 1H14 CONECT C15 4 C12 N3 2H15 1H15 CONECT C16 4 C13 N4 2H16 1H16 CONECT C17 4 C14 N5 2H17 1H17 CONECT C18 4 C3 3H18 2H18 1H18 CONECT C19 4 C1 3H19 2H19 1H19 CONECT C20 4 C5 3H20 2H20 1H20 CONECT C21 3 C6 N6 O9 CONECT C22 4 C23 C24 N6 H22 CONECT C23 4 C22 O10 2H23 1H23 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 3H36 2H36 1H36 CONECT C37 3 N10 N11 O16 CONECT FE 6 O1 O3 O5 O6 O7 O8 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 1H7N CONECT N8 3 C32 C34 C36 CONECT N9 3 C30 C32 C33 CONECT N10 3 C37 3H1N 2H1N CONECT N11 2 C34 C37 CONECT N12 3 C8 4H1N 5H1N 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 2FE N3 CONECT O7 2FE N4 CONECT O8 2FE 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 2H9 1 C9 CONECT 1H9 1 C9 CONECT 2H10 1 C10 CONECT 1H10 1 C10 CONECT 2H11 1 C11 CONECT 1H11 1 C11 CONECT 2H12 1 C12 CONECT 1H12 1 C12 CONECT 2H13 1 C13 CONECT 1H13 1 C13 CONECT 2H14 1 C14 CONECT 1H14 1 C14 CONECT 2H15 1 C15 CONECT 1H15 1 C15 CONECT 2H16 1 C16 CONECT 1H16 1 C16 CONECT 2H17 1 C17 CONECT 1H17 1 C17 CONECT 3H18 1 C18 CONECT 2H18 1 C18 CONECT 1H18 1 C18 CONECT 3H19 1 C19 CONECT 2H19 1 C19 CONECT 1H19 1 C19 CONECT 3H20 1 C20 CONECT 2H20 1 C20 CONECT 1H20 1 C20 CONECT H22 1 C22 CONECT 2H23 1 C23 CONECT 1H23 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 H1 1 N1 CONECT H2 1 N2 CONECT H6N 1 N6 CONECT 1H7N 1 N7 CONECT H10 1 O10 CONECT H12 1 O12 CONECT H14 1 O14 CONECT H17 1 O17 CONECT H18 1 O18 CONECT 3H36 1 C36 CONECT 2H36 1 C36 CONECT 1H36 1 C36 CONECT 3H1N 1 N10 CONECT 2H1N 1 N10 CONECT 4H1N 1 N12 CONECT 5H1N 1 N12 END HET ALB 126 HETNAM ALB DELTA-2-ALBOMYCIN A1 FORMUL ALB C37 H57 N12 O18 FE1 S1 RESIDUE ALC 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 CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD2 CD1 HG CONECT CD2 4 CG CE2 1HD2 2HD2 CONECT CE2 4 CD2 CZ 1HE2 2HE2 CONECT CZ 4 CE2 CE1 1HZ 2HZ CONECT CE1 4 CZ CD1 1HE1 2HE1 CONECT CD1 4 CG CE1 1HD1 2HD1 CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 CG CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 1HE2 1 CE2 CONECT 2HE2 1 CE2 CONECT 1HZ 1 CZ CONECT 2HZ 1 CZ CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 1HE1 1 CE1 CONECT 2HE1 1 CE1 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 1H7 2H7 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 1H18 2H18 CONECT C19 4 C18 C20 C21 H19 CONECT C20 4 C19 1H20 2H20 3H20 CONECT C21 4 C19 1H21 2H21 3H21 CONECT C22 4 C17 O33 1H22 2H22 CONECT C24 4 C14 C25 1H24 2H24 CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 1H26 2H26 3H26 CONECT C27 4 C25 1H27 2H27 3H27 CONECT C30 4 C11 C31 1H30 2H30 CONECT C31 4 C30 C32 C33 H31 CONECT C32 4 C31 1H32 2H32 3H32 CONECT C33 4 C31 1H33 2H33 3H33 CONECT O31 1 C9 CONECT O32 1 C12 CONECT O33 2 C22 HOX CONECT O34 1 C15 CONECT 1H7 1 C7 CONECT 2H7 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 1H18 1 C18 CONECT 2H18 1 C18 CONECT H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT HOX 1 O33 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 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 1H8 2H8 CONECT N1 3 C8 C9 HN1 CONECT C9 4 N1 1H9 2H9 3H9 CONECT H7 1 C7 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT HN1 1 N1 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 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 1AL CONECT F2 1AL CONECT F3 1AL CONECT F4 1AL END HET ALF 5 HETNAM ALF TETRAFLUOROALUMINATE ION FORMUL ALF AL1 F4 1- RESIDUE ALG 19 CONECT C 2 CA O CONECT O 1 C CONECT CA 4 C CB 1HA 2HA CONECT CB 4 CA CD 1HB 2HB CONECT CD 4 CB NE 1HD 2HD CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH1 CONECT NH2 3 CZ 1HH2 2HH2 CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT HNE 1 NE CONECT HH1 1 NH1 CONECT 1HH2 1 NH2 CONECT 2HH2 1 NH2 END HET ALG 19 HETNAM ALG GUANIDINOBUTYRYL GROUP FORMUL ALG C5 H10 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 1HAG 2HAG CONECT CAD 4 CAG CAC 1HAD 2HAD CONECT CAC 4 CAD CAB 1HAC 2HAC CONECT CAB 4 CAC 1HAB 2HAB 3HAB CONECT HAO 1 OAO CONECT HAU 1 CAU CONECT HAF 1 CAF CONECT HAT 1 CAT CONECT HAE 1 CAE CONECT HAS 1 NAS CONECT HAP 1 CAP CONECT HAH 1 CAH CONECT 1HAG 1 CAG CONECT 2HAG 1 CAG CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT 3HAB 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 C5 H1 C2 O7 CONECT C2 4 C1 N2 H2 C3 CONECT C3 4 C2 O3 H3 C4 CONECT C4 4 C3 C5 HA O4 CONECT C5 4 C1 C4 C6 H5 CONECT C6 4 C5 O6 1H6C 2H6C CONECT C7 3 N7 O7 N2 CONECT C8 31H8C 2H8C N7 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 H4 1 O4 CONECT HA 1 C4 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HB 1 O3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT H6 1 O6 END HET ALI 26 HETSYN ALI (4R,5R,6R)-6-(HYDROXYMETHYL)-2-(METHYLENEAMINO)-4,5,6, HETSYN 2 ALI 6A-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 1HDP 2HDP CONECT CGP 4 CDP CBP 1HGP 2HGP CONECT CBP 4 CGP CAP 1HBP 2HBP 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 1HBC 2HBC CONECT CG 4 CB CD 1HGC 2HGC CONECT CD 4 CG NE 1HDC 2HDC CONECT NE 2 CD CZ CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ 1HH1 2HH1 CONECT NH2 3 CZ 1HH2 2HH2 CONECT HA 1 CA CONECT 1HDP 1 CDP CONECT 2HDP 1 CDP CONECT HAP 1 CAP CONECT 1HGP 1 CGP CONECT 2HGP 1 CGP CONECT 1HBP 1 CBP CONECT 2HBP 1 CBP CONECT H 1 N CONECT 1HBC 1 CB CONECT 2HBC 1 CB CONECT 1HGC 1 CG CONECT 2HGC 1 CG CONECT 1HDC 1 CD CONECT 2HDC 1 CD CONECT 1HH1 1 NH1 CONECT 2HH1 1 NH1 CONECT 1HH2 1 NH2 CONECT 2HH2 1 NH2 END HET ALJ 37 HETSYN ALJ N''-{3-[(3S,8AR)-1,4-DIOXOOCTAHYDROPYRROLO[1,2-A] HETSYN 2 ALJ PYRAZIN-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* 1H6* 2H6* CONECT O1* 2 C1* 1HO* CONECT O2* 2 C2* 2HO* CONECT O3* 2 C3* 3HO* CONECT O4* 2 C4* 4HO* CONECT O5* 2 C1* C5* CONECT O6* 2 C6* 6HO* CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT H5* 1 C5* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT 1HO* 1 O1* CONECT 2HO* 1 O2* CONECT 3HO* 1 O3* CONECT 4HO* 1 O4* CONECT 6HO* 1 O6* END HET ALL 24 HETNAM ALL D-ALLOPYRANOSE FORMUL ALL C6 H12 O6 RESIDUE ALM 15 CONECT N 3 CA 1HN 2HN CONECT CA 4 N C CB HA CONECT C 3 CA O CM CONECT O 1 C CONECT CB 4 CA 1HB 2HB 3HB CONECT CM 4 C 1HM 2HM 3HM CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 3HB 1 CB CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 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 1HN 2HN CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG1 1HB 2HB 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG2 OG1 HB CONECT CG2 4 CB 1HG2 2HG2 3HG2 CONECT OG1 2 CB HOG CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 1 CG2 CONECT HOG 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 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 C21 H2 CONECT C21 4 C2 O22 1H21 2H21 CONECT O22 2 C21 H22 CONECT C3 4 C2 S4 N7 H3 CONECT S4 2 C3 C5 CONECT C5 4 S4 C6 C51 C52 CONECT C51 4 C5 1H51 2H51 3H51 CONECT C52 4 C5 1H52 2H52 3H52 CONECT C6 4 C5 N7 C8 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 1H21 1 C21 CONECT 2H21 1 C21 CONECT H22 1 O22 CONECT H3 1 C3 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 3H51 1 C51 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT 3H52 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- HETNAM 2 ALP THIAZOLIDINE-4-CARBOXYLIC ACID FORMUL ALP C9 H15 N1 O5 S1 RESIDUE ALQ 14 CONECT CM 4 CA 1HM 2HM 3HM CONECT CA 4 CM CB C HA CONECT CB 4 CA 1HB 2HB 3HB CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 3HB 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 1H7 2H7 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 1H7 1 C7 CONECT 2H7 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 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 N2 H2 CONECT N2 3 C2 1HN2 2HN2 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 4HOS CONECT HO2 1 O2 CONECT H2 1 C2 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 4HOS 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 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA 1HB 2HB 3HB CONECT C 3 CA S OXT CONECT S 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 3HB 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 3C11 1H11 2H11 CONECT 3C11 4 C11 C 1H3' 2H3' CONECT C 43C11 1HC 2HC 3HC 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 1H6C 2H6C 3H6C CONECT O1 1 C5 CONECT O2 1 S1 CONECT H1 1 N1 CONECT H2 1 C1 CONECT H4 1 C4 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H3' 13C11 CONECT 2H3' 13C11 CONECT 1HC 1 C CONECT 2HC 1 C CONECT 3HC 1 C CONECT HA 1 N2 CONECT HB 1 C2 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 3H6C 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 1HH3 2HH3 3HH3 CONECT NZ 3 CH CE HNZ CONECT CE 4 NZ CD 1HCE 2HCE CONECT CD 4 CE CG 1HCD 2HCD CONECT CG 4 CD CB 1HCG 2HCG CONECT CB 4 CG CA 1HCB 2HCB CONECT CA 4 CB N C HCA CONECT N 3 CA 1HN 2HN CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HH3 1 CH3 CONECT 2HH3 1 CH3 CONECT 3HH3 1 CH3 CONECT HNZ 1 NZ CONECT 1HCE 1 CE CONECT 2HCE 1 CE CONECT 1HCD 1 CD CONECT 2HCD 1 CD CONECT 1HCG 1 CG CONECT 2HCG 1 CG CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT HCA 1 CA CONECT 1HN 1 N CONECT 2HN 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 1HN1 2HN1 CONECT C2 4 N1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 N6 1H5 2H5 CONECT N6 3 C5 N7 HN6 CONECT N7 3 N6 C8 HN7 CONECT C8 3 N7 C9 O8 CONECT O8 1 C8 CONECT C9 4 C8 N8 C10 H9 CONECT N8 3 C9 C12 C14 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 N8 C11 1H12 2H12 CONECT C14 3 N8 O14 O15 CONECT O14 1 C14 CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 1H16 2H16 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 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H16 1 C16 CONECT 2H16 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- HETNAM 2 ALZ 1-CARBOXYLIC ACID BENZYL ESTER FORMUL ALZ C17 H26 N4 O3 RESIDUE AM1 25 CONECT O1 2 H1 C1 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 H2 H3 C6 CONECT C6 4 C5 H4 N2 C7 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) HETNAM 2 AM1 PROPIONIC ACID FORMUL AM1 C8 H10 N2 O5 RESIDUE AM2 78 CONECT CA1 4 CA2 HA1 OA4 OA1 CONECT CA2 4 CA1 CA3 HA2 NA2 CONECT CA3 4 CA2 CA4 1HA3 2HA3 CONECT CA4 4 CA3 OA5 HA4 CA5 CONECT CA5 4 CA4 OA4 HA5 CA6 CONECT CA6 4 CA5 HA6 OA6 CA7 CONECT CA7 4 CA6 CA8 HA7 NA7 CONECT CA8 4 CA7 OA8 HA8 OA5 CONECT CA9 4 NA7 1HA9 2HA9 3HA9 CONECT OA4 2 CA1 CA5 CONECT OA5 2 CA4 CA8 CONECT NA2 3 CA2 1HA2 2HA2 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 OB1 HB1 CB2 CONECT CB2 4 CB1 HB2 OB2 CB3 CONECT CB3 4 CB2 HB3 OB3 CB4 CONECT CB4 4 CB3 CB5 HB4 NB4 CONECT CB5 4 CB4 CB6 HB5 OB1 CONECT CB6 4 CB5 OB6 1HB6 2HB6 CONECT OB1 2 CB1 CB5 CONECT NB4 3 CB4 1HB4 2HB4 CONECT OB2 2 CB2 H5 CONECT OB3 2 CB3 H6 CONECT OB6 2 CB6 HB6 CONECT CC1 4 OA1 HC1 CC2 CC6 CONECT CC2 4 CC1 HC2 OC2 CC3 CONECT CC3 4 CC2 HC3 OC3 CC4 CONECT CC4 4 CC3 HC4 NC4 CC5 CONECT CC5 4 CC4 1HC5 2HC5 CC6 CONECT CC6 4 CC1 CC5 HC6 NC6 CONECT NC4 3 CC4 1HC4 2HC4 CONECT NC6 3 CC6 1HC6 2HC6 CONECT OC2 2 CC2 H3 CONECT OC3 2 CC3 H4 CONECT HB6 1 OB6 CONECT 1HB6 1 CB6 CONECT 2HB6 1 CB6 CONECT HB5 1 CB5 CONECT HB1 1 CB1 CONECT HA8 1 CA8 CONECT HA4 1 CA4 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT HA2 1 CA2 CONECT 1HA2 1 NA2 CONECT 2HA2 1 NA2 CONECT HA1 1 CA1 CONECT HA5 1 CA5 CONECT HA6 1 CA6 CONECT H1 1 OA6 CONECT HA7 1 CA7 CONECT H2 1 NA7 CONECT 1HA9 1 CA9 CONECT 2HA9 1 CA9 CONECT 3HA9 1 CA9 CONECT HC1 1 CC1 CONECT HC2 1 CC2 CONECT H3 1 OC2 CONECT HC3 1 CC3 CONECT H4 1 OC3 CONECT HC4 1 CC4 CONECT 1HC4 1 NC4 CONECT 2HC4 1 NC4 CONECT 1HC5 1 CC5 CONECT 2HC5 1 CC5 CONECT HC6 1 CC6 CONECT 1HC6 1 NC6 CONECT 2HC6 1 NC6 CONECT HB2 1 CB2 CONECT H5 1 OB2 CONECT HB3 1 CB3 CONECT H6 1 OB3 CONECT HB4 1 CB4 CONECT 1HB4 1 NB4 CONECT 2HB4 1 NB4 END HET AM2 78 HETSYN AM2 NEBRAMYCIN II, 4-O-(3ALPHA-AMINO-6ALPHA-((4-AMINO-4- HETSYN 2 AM2 DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY)-2,3,4,5ABETA,6,7,8, HETSYN 3 AM2 8AALPHA-OCTAHYDRO-8BETA-HYDROXY-7BETA-(METHYLAMINO) HETSYN 4 AM2 PYRANO(3,2-B)PYRAN-2ALPHA-YL)-2-DEOXY-D-STREPTAMINE HETNAM AM2 APRAMYCIN FORMUL AM2 C21 H41 N5 O11 RESIDUE AM4 23 CONECT C2 3 C1 H2 C3 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 1H12 2H12 CONECT C5 3 C4 H5 C6 CONECT C6 3 C5 H6 C1 CONECT C1 3 C2 C6 S7 CONECT S7 4 C1 O9 O8 C10 CONECT C10 4 S7 1H10 2H10 3H10 CONECT O9 1 S7 CONECT O8 1 S7 CONECT H13 1 N13 CONECT 1H12 1 N12 CONECT 2H12 1 N12 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 END HET AM4 23 HETNAM AM4 4-(METHYLSULFONYL)BENZENECARBOXIMIDAMIDE FORMUL AM4 C8 H10 N2 O2 S1 RESIDUE AMA 44 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 1H2A 2H2A 3H2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N 1H4A 2H4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 OP4 1H5A 2H5A CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P 2HOP CONECT OP3 2 P 3HOP CONECT N 3 C4A CA HN CONECT CA 4 N C CB1 CB2 CONECT C 3 CA O OXT CONECT O 1 C CONECT CB2 4 CA 1HB2 2HB2 3HB2 CONECT CB1 4 CA CG 1HB1 2HB1 CONECT CG 3 CB1 OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HD2 CONECT OXT 2 C HXT CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT HO3 1 O3 CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT H6 1 C6 CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 2HOP 1 OP2 CONECT 3HOP 1 OP3 CONECT HN 1 N CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 3HB2 1 CB2 CONECT 1HB1 1 CB1 CONECT 2HB1 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- HETNAM 2 AMA YLMETHYL)-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 3HE 2HE 1HE CONECT C 3 O OXT CA CONECT O 1 C CONECT OXT 2 C HO CONECT N 3 CA 2H 1H CONECT CA 4 CB C N HA CONECT HB 1 CB CONECT HG 1 CG CONECT 3HE 1 CE CONECT 2HE 1 CE CONECT 1HE 1 CE CONECT HO 1 OXT CONECT 2H 1 N CONECT 1H 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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C1 C5 1H6 2H6 CONECT CM 4 C1 N 1HM 2HM CONECT N 4 CM 1HN 2HN 3HN CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 1HN 1 N CONECT 2HN 1 N CONECT 3HN 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 2HOP CONECT O3P 2 P C CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1H6 2H6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* 3HO* CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB 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 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT 3HO* 1 O3* CONECT H2 1 C2 CONECT 1H6 1 N6 CONECT 2H6 1 N6 CONECT H8 1 C8 CONECT HA 1 CA CONECT H 1 N CONECT HN2 1 N CONECT 1HB 1 CB CONECT 2HB 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 3HT2 2HT2 1HT2 CONECT CT1 3 CT2 OT N CONECT OT 1 CT1 CONECT CB 4 CG CA 2HB 1HB CONECT CG 4 CB SD 2HG 1HG CONECT SD 2 CG CE CONECT CE 4 SD 3HE 2HE 1HE CONECT C 3 O OXT CA CONECT O 1 C CONECT OXT 2 C HO CONECT N 3 CT1 CA 1HN CONECT CA 4 CB C N HA CONECT 3HT2 1 CT2 CONECT 2HT2 1 CT2 CONECT 1HT2 1 CT2 CONECT 2HB 1 CB CONECT 1HB 1 CB CONECT 2HG 1 CG CONECT 1HG 1 CG CONECT 3HE 1 CE CONECT 2HE 1 CE CONECT 1HE 1 CE CONECT HO 1 OXT CONECT 1HN 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 1H6 2H6 CONECT C7 4 O1 1H7 2H7 3H7 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 C7 H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C1 C5 1H6 2H6 CONECT C7 4 C4 N 1H7 2H7 CONECT C8 3 C1 O1 O2 CONECT N 3 C7 1HN 2HN CONECT O1 1 C8 CONECT O2 2 C8 HO2 CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1HN 1 N CONECT 2HN 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 1H6 2H6 CONECT C7 3 N2 N7 O7 CONECT C8 4 N7 1H8 2H8 3H8 CONECT C9 4 N7 1H9 2H9 3H9 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 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 C36 C5 H3 CONECT C5 4 C3 O7 C9 H5 CONECT O7 2 C5 HO7 CONECT C9 4 C5 C19 C11 H9 CONECT C11 4 C9 C13 C22 H11 CONECT C13 4 C11 C16 1H13 2H13 CONECT C16 4 C13 C19 1H16 2H16 CONECT C19 4 C9 C16 1H19 2H19 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 1H28 2H28 3H28 CONECT C32 3 C26 O33 O34 CONECT O33 2 C32 H33 CONECT O34 1 C32 CONECT C36 4 C3 C39 1H36 2H36 CONECT C39 4 C36 C41 C45 H39 CONECT C41 4 C39 1H41 2H41 3H41 CONECT C45 4 C39 1H45 2H45 3H45 CONECT C49 3 N1 O50 C51 CONECT O50 1 C49 CONECT C51 4 C49 C88 N53 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 1H65 2H65 CONECT C68 4 C63 C71 1H68 2H68 CONECT C71 4 C68 C74 1H71 2H71 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 1H80 2H80 3H80 CONECT C84 4 C78 1H84 2H84 3H84 CONECT C88 4 C51 C91 1H88 2H88 CONECT C91 3 C88 N93 O92 CONECT O92 1 C91 CONECT N93 3 C91 1H93 2H93 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 CONECT H39 1 C39 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 1 C45 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT H3 1 C3 CONECT HN1 1 N1 CONECT H51 1 C51 CONECT 1H88 1 C88 CONECT 2H88 1 C88 CONECT 1H93 1 N93 CONECT 2H93 1 N93 CONECT H53 1 N53 CONECT H57 1 C57 CONECT H59 1 N59 CONECT H63 1 C63 CONECT 1H65 1 N65 CONECT 2H65 1 N65 CONECT 1H68 1 C68 CONECT 2H68 1 C68 CONECT 1H71 1 C71 CONECT 2H71 1 C71 CONECT H76 1 O76 CONECT H78 1 C78 CONECT 1H80 1 C80 CONECT 2H80 1 C80 CONECT 3H80 1 C80 CONECT 1H84 1 C84 CONECT 2H84 1 C84 CONECT 3H84 1 C84 CONECT H5 1 C5 CONECT HO7 1 O7 CONECT H9 1 C9 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H11 1 C11 CONECT H24 1 N24 CONECT H26 1 C26 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT H33 1 O33 END HET AMK 95 HETNAM AMK (S)-4-AMINO-4-{(S)-1-[(S)-2-CARBAMOYL-1-((S)-1-{(S)- HETNAM 2 AMK [(1R,2R)-2-((S)-1-CARBOXY-ETHYLCARBAMOYL)-CYCLOPENTYL] HETNAM 3 AMK -HYDROXY-METHYL}-3-METHYL-BUTYLCARBAMOYL)- HETNAM 4 AMK ETHYLCARBAMOYL]-2-METHYL-PROPYLCARBAMOYL}-BUTYRIC ACID FORMUL AMK C29 H50 N6 O10 RESIDUE AML 19 CONECT C1 4 C2 1HC1 2HC1 3HC1 CONECT C2 4 C1 C3 1HC2 2HC2 CONECT C3 4 C2 C4 1HC3 2HC3 CONECT C4 4 C3 C5 1HC4 2HC4 CONECT C5 4 C4 N1 1HC5 2HC5 CONECT N1 3 C5 1HN1 2HN1 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 3HC1 1 C1 END HET AML 19 HETNAM AML AMYLAMINE FORMUL AML C5 H13 N1 RESIDUE AMM 32 CONECT N 3 CA 1HN 2HN CONECT CA 4 N SI 1HA 2HA CONECT SI 4 CA O1 O2 CH2 CONECT O1 2SI HO1 CONECT O2 2SI HO2 CONECT CH2 4SI 1HH2 2HH2 CE CONECT CE 4 CH2 HE C CB CONECT C 3 CE H O CONECT O 1 C CONECT CB 4 CE 1HB 2HB CG CONECT CG 4 CB HG CD1 CD2 CONECT CD1 4 CG 1HD1 2HD1 3HD1 CONECT CD2 4 CG 1HD2 2HD2 3HD2 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HH2 1 CH2 CONECT 2HH2 1 CH2 CONECT HE 1 CE CONECT H 1 C CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 CG CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 1 CD2 END HET AMM 32 HETNAM AMM (2S)-2-{[(AMINOMETHYL)(DIHYDROXY)SILYL]METHYL}-4- HETNAM 2 AMM METHYLPENTANAL FORMUL AMM C8 H19 N1 O3 SI1 RESIDUE AMN 44 CONECT C1 3 C2 O1A O1B CONECT C2 4 C1 C3 O6 O2 CONECT C3 4 C2 C4 1H3 2H3 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 1H9 2H9 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT C12 4 O2 1H12 2H12 3H12 CONECT N5 3 C5 C10 HN5 CONECT N9 3 C9 1HN9 2HN9 CONECT O1A 1 C1 CONECT O1B 2 C1 1HOB 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 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1HN9 1 N9 CONECT 2HN9 1 N9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT HN5 1 N5 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1HOB 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- HETNAM 2 AMN NEURAMINIC 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 2HOP CONECT O3P 2 P C CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1H6 2H6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2* 4 C1* C3* O2* 2H2* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* 3HO* CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB 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 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT O2* 2 C2* 1H2* CONECT 1H2* 1 O2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT 3HO* 1 O3* CONECT H2 1 C2 CONECT 1H6 1 N6 CONECT 2H6 1 N6 CONECT H8 1 C8 CONECT HA 1 CA CONECT H 1 N CONECT HN2 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD2 1 OD2 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 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 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 H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 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 1HB 2HB CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG OE1 NE1 CONECT CD2 3 CG CE2 OE2 CONECT CE2 4 CD2 1HE2 2HE2 3HE2 CONECT OE1 2 CD1 HE1 CONECT NE1 2 CD1 OE2 CONECT OE2 2 CD2 NE1 CONECT H 1 N CONECT HN2 1 N CONECT HXT 1 OT2 CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HE2 1 CE2 CONECT 2HE2 1 CE2 CONECT 3HE2 1 CE2 CONECT HE1 1 OE1 END HET AMQ 23 HETSYN AMQ AMPA HETNAM AMQ (S)-ALPHA-AMINO-3-HYDROXY-5-METHYL-4- HETNAM 2 AMQ ISOXAZOLEPROPIONIC 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 1HN7 2HN7 CONECT N6 2 C6 HN6 CONECT O1 1 C3 CONECT C2 3 C1 N4 N3 CONECT N4 3 C2 1HN4 2HN4 CONECT N3 2 C2 C4 CONECT C4 3 N3 N2 C5 CONECT N2 3 C4 1HN2 2HN2 CONECT C5 3 N1 C4 CL1 CONECT CL1 1 C5 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT HN5 1 N5 CONECT HN6 1 N6 CONECT 1HN7 1 N7 CONECT 2HN7 1 N7 END HET AMR 23 HETSYN AMR AMILORIDE HETNAM AMR 3,5-DIAMINO-N-(AMINOIMINOMETHYL)-6- HETNAM 2 AMR CHLOROPYRAZINECARBOXAMIDE FORMUL AMR C6 H8 N7 O1 CL1 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 1HN1 2HN1 CONECT N2 3 C4 1HN2 2HN2 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 END HET AMS 19 HETNAM AMS 3-MERCURI-4-AMINOBENZENESULFONAMIDE FORMUL AMS C6 H7 N2 O2 HG1 S1 RESIDUE AMT 10 CONECT S1 2 C2 C5 CONECT C2 3 S1 N N3 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 S1 C4 H5 CONECT N 3 C2 1HN 2HN CONECT 1HN 1 N CONECT 2HN 1 N CONECT H4 1 C4 CONECT H5 1 C5 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 1H6 2H6 CONECT C7 3 C8 O7 N2 CONECT C8 4 C7 1H8 2H8 3H8 CONECT C9 4 C10 C11 O3 H9 CONECT C10 3 C9 O10 O11 CONECT C11 4 C9 1H11 2H11 3H11 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 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 N-ACETYLMURAMIC ACID FORMUL AMU C11 H19 N1 O8 RESIDUE AMW 37 CONECT W 4 O1W O2W O3W O5* CONECT O1W 1 W CONECT O2W 2 W 2HOW CONECT O3W 2 W 3HOW CONECT O5* 2 W C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOW 1 O2W CONECT 3HOW 1 O3W CONECT 1H5* 1 C5* CONECT 2H5* 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 H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 END HET AMW 37 HETNAM AMW ADENOSINE MONOTUNGSTATE FORMUL AMW C10 H14 N5 O7 W1 RESIDUE AMX 90 CONECT AN1 2AC2 AC6 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN3 AC5 AN9 CONECT AC5 3AC4 AC6 AN7 CONECT AC6 3AN1 AC5 AN6 CONECT AN6 3AC6 AH61 AH62 CONECT AN7 2AC5 AC8 CONECT AC8 3AN7 AN9 AH8 CONECT AN9 3AC4 AC8 AC1* CONECT AC1* 4AN9 AC2* AO4* AH1* CONECT AC2* 4AC1* AC3* AO2* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC3* 4AC2* AC4* AO3* AH3* CONECT AO3* 2AC3* AP3* CONECT AP3* 4AO3* AO7 AO8 AO9 CONECT AO7 1AP3* CONECT AO8 2AP3* 8HOA CONECT AO9 2AP3* 9HOA CONECT AC4* 4AC3* AC5* AO4* AH4* CONECT AO4* 2AC1* AC4* CONECT AC5* 4AC4* AO5* AH51 AH52 CONECT AO5* 2AC5* AP1 CONECT AP1 4AO5* AO1 AO2 AO3 CONECT AO1 1AP1 CONECT AO2 2AP1 2HOA CONECT AO3 2AP1 AP2 CONECT AP2 4AO3 AO4 AO5 AO6 CONECT AO4 1AP2 CONECT AO5 2AP2 5HOA CONECT AO6 2AP2 PC12 CONECT PC11 4PC10 PC12 PC13 PC14 CONECT PC12 4AO6 PC11 1H12 2H12 CONECT PC13 4PC11 1H13 2H13 3H13 CONECT PC14 4PC11 1H14 2H14 3H14 CONECT PC10 4PC11 PC9 PO10 H10 CONECT PO10 2PC10 HO1 CONECT PC9 3PC10 PO9 PN8 CONECT PO9 1PC9 CONECT PN8 3PC9 PC7 HN8 CONECT PC7 4PN8 PC6 1H7 2H7 CONECT PC6 4PC7 PC5 1H6 2H6 CONECT PC5 3PC6 PN4 PO5 CONECT PO5 1PC5 CONECT PN4 3PC5 PC3 HN4 CONECT PC3 4PN4 PC2 1H3 2H3 CONECT PC2 4PC3 C1 1H2 2H2 CONECT C1 4PC2 C2 1H1 2H1 CONECT C2 3 C1 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 1HN2 2HN2 CONECT AH2 1AC2 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH8 1AC8 CONECT AH1* 1AC1* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH3* 1AC3* CONECT 8HOA 1AO8 CONECT 9HOA 1AO9 CONECT AH4* 1AC4* CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT 2HOA 1AO2 CONECT 5HOA 1AO5 CONECT 1H12 1PC12 CONECT 2H12 1PC12 CONECT 1H13 1PC13 CONECT 2H13 1PC13 CONECT 3H13 1PC13 CONECT 1H14 1PC14 CONECT 2H14 1PC14 CONECT 3H14 1PC14 CONECT H10 1PC10 CONECT HO1 1PO10 CONECT HN8 1PN8 CONECT 1H7 1PC7 CONECT 2H7 1PC7 CONECT 1H6 1PC6 CONECT 2H6 1PC6 CONECT HN4 1PN4 CONECT 1H3 1PC3 CONECT 2H3 1PC3 CONECT 1H2 1PC2 CONECT 2H2 1PC2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1HN2 1 N2 CONECT 2HN2 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 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 1H19 2H19 3H19 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 1H22 2H22 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 1H24 2H24 3H24 CONECT C25 4 C23 1H25 2H25 3H25 CONECT C26 4 C10 1H26 2H26 3H26 CONECT C27 4 C11 1H27 2H27 3H27 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 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H23 1 C23 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 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 H1 1 O1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 O2 CONECT H6 1 C CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 N3 CONECT H10 1 N3 CONECT H11 1 N2 CONECT H12 1 N2 CONECT H13 1 C5 CONECT H14 1 O4 CONECT H15 1 OP1 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 CB N1 C HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG 1HD 2HD 3HD CONECT N1 3 CA C1 HN1 CONECT C1 3 N1 C2 O1 CONECT O1 1 C1 CONECT C2 4 C1 1H2 2H2 3H2 CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 3HD 1 CD CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HA 1 CA CONECT HN1 1 N1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT HXT 1 OXT END HET AN0 24 HETNAM AN0 N-ACETYL-L-NORVALINE FORMUL AN0 C7 H13 N1 O3 RESIDUE AN1 36 CONECT O1 2 H1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 H2 H3 C3 CONECT C3 4 C2 H4 H5 C4 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 H6 C7 CONECT C7 3 C6 H7 C8 CONECT C8 3 C7 H8 C9 CONECT C9 3 C8 H9 C10 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 H10 C15 CONECT C15 3 C14 H11 C16 CONECT C16 3 C15 H12 C17 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 H16 C18 O2 RESIDUE AN3 24 CONECT C1 3 C2 C13 C3 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 N17 C20 CONECT C20 4 C18 1H20 2H20 C23 CONECT N17 3 C18 C14 H17 CONECT C14 3 N17 C3 C13 CONECT C13 3 C14 H13 C12 CONECT C12 3 C13 H12 C37 CONECT C3 3 C14 C4 C2 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 C7 C11 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 H27 C5 CONECT C8 3 C7 H8 C9 CONECT C9 3 C10 C8 H9 CONECT C5 3 N27 O1 C15 CONECT O1 1 C5 CONECT C15 4 C5 1H15 2H15 C16 CONECT C16 4 C15 1H16 2H16 N1 CONECT N1 3 C16 C17 C21 CONECT C17 4 N1 1H17 2H17 C19 CONECT C19 4 C17 1H19 2H19 3H19 CONECT C21 4 N1 1H21 2H21 C22 CONECT C22 4 C21 1H22 2H22 3H22 CONECT C23 4 C20 1H23 2H23 N2 CONECT N2 3 C23 C24 C26 CONECT C24 4 N2 1H24 2H24 C25 CONECT C25 4 C24 1H25 2H25 3H25 CONECT C26 4 N2 1H26 2H26 C27 CONECT C27 4 C26 1H27 2H27 3H27 CONECT H27 1 N27 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H17 1 N17 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H37 1 C37 END HET AN9 72 HETNAM AN9 1,5-BIS[3-(DIETHYLAMINO)PROPIONAMIDO]ANTHRACENE-9,10- HETNAM 2 AN9 DIONE 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 1H3 2H3 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 1H9 2H9 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT C12 4 O2 1H12 2H12 3H12 CONECT CA4 3 O4 OA4 CM4 CONECT CM4 4 CA4 1HM4 2HM4 3HM4 CONECT N5 3 C5 C10 HN5 CONECT O1A 1 C1 CONECT O1B 2 C1 1HOB 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 1HOB 1 O1B CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1HM4 1 CM4 CONECT 2HM4 1 CM4 CONECT 3HM4 1 CM4 CONECT HN5 1 N5 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- HETNAM 2 ANA NEURAMINIC ACID FORMUL ANA C14 H23 N1 O10 RESIDUE ANB 45 CONECT C1 3 C10 C2 1HC CONECT C10 4 C1 C19 C5 C9 CONECT C11 4 C12 C9 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C13 C15 C8 1HC4 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 3 C13 C16 O2 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C19 4 C10 1H19 2H19 3H19 CONECT C2 3 C1 C3 2HC CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 4HC CONECT C5 3 C10 C4 C6 CONECT C6 4 C5 C7 1HC6 2HC6 CONECT C7 4 C6 C8 1HC7 2HC7 CONECT C8 4 C14 C7 C9 8HC CONECT C9 4 C10 C11 C8 9HC CONECT O1 1 C3 CONECT O2 1 C17 CONECT 1HC 1 C1 CONECT 2HC 1 C2 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 9HC 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1HC4 1 C14 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 8HC 1 C8 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 4HC 1 C4 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 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 CH10 CONECT C11 3 C9 C12 C14 CONECT C12 3 C10 C11 C13 CONECT C13 3 C1 C12 CH13 CONECT C14 3 C3 C11 CH14 CONECT N1 3 C5 H1N H2N CONECT HC6 1 C6 CONECT HC4 1 C4 CONECT HC2 1 C2 CONECT CH13 1 C13 CONECT CH10 1 C10 CONECT HC8 1 C8 CONECT HC7 1 C7 CONECT HC9 1 C9 CONECT CH14 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 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 1H7 2H7 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 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 3 C13 C16 O17 CONECT O17 1 C17 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C19 4 C10 1H19 2H19 3H19 CONECT HO3 1 O3 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 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 N1 N6 CONECT N6 3 C6 1HN6 2HN6 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 C8 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT HN9 1 N9 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 1H2 2H2 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 1H8 2H8 CONECT 1H8 1 N8 CONECT 2H8 1 N8 CONECT H9 1 N9 CONECT H1 1 N1 CONECT 1H2 1 N2 CONECT 2H2 1 N2 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 C14 C30 H13 CONECT C30 4 C13 C21 1H30 2H30 CONECT C14 3 C13 O15 O17 CONECT O17 1 C14 CONECT O15 2 C14 C16 CONECT C16 4 O15 1H16 2H16 3H16 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 1H28 2H28 CONECT N29 2 C27 H29 CONECT C11 3 N12 O20 C10 CONECT C10 4 C11 N9 1H10 2H10 CONECT N9 3 C10 S8 HN9 CONECT O20 1 C11 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 3 C1 C7 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 S8 C6 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 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT H13 1 C13 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT 1H28 1 N28 CONECT 2H28 1 N28 CONECT H29 1 N29 CONECT H12 1 N12 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT HN9 1 N9 CONECT H6 1 C6 CONECT H7 1 C7 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 END HET ANH 54 HETSYN ANH NALPHA-(2-NAPHTHYLSULFONYLGLYCYL)-3-AMIDINO-D,L- HETSYN 2 ANH PHENYLALANINE-ISOPROPYLESTER HETNAM ANH METHYL N-[(4-METHYLPHENYL)SULFONYL]GLYCYL-3- HETNAM 2 ANH [AMINO(IMINO)METHYL]-D-PHENYLALANINATE FORMUL ANH C20 H24 N4 O5 S1 RESIDUE ANI 17 CONECT N 3 C1 1HN 2HN 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 1HN 1 N CONECT 2HN 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 N1 F3 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 1HN 2HN CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1HN 1 N CONECT 2HN 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 1H4 2H4 CONECT C5 3 C6 O2 O3 CONECT C6 4 C5 1H6 2H6 3H6 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 1H14 2H14 3H14 CONECT C15 4 C12 C16 1H15 2H15 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 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 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 1H8 2H8 3H8 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 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 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 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 3 C2 C4 O3 CONECT O3 1 C3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 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 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 3 C13 C16 O17 CONECT O17 1 C17 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C19 4 C10 1H19 2H19 3H19 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 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 N3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG 2HOG CONECT O3G 2 PG 3HOG CONECT PB 4 O1B O2B N3B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT N3B 3 PG PB 1HNB CONECT PA 4 O1A O2A O3A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PB PA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOG 1 O2G CONECT 3HOG 1 O3G CONECT 2HOB 1 O2B CONECT 2HOA 1 O2A CONECT 1HNB 1 N3B CONECT 1H5* 1 C5* CONECT 2H5* 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 H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 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 H7 1 C7 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 END HET ANQ 20 HETNAM ANQ ACENAPHTHENEQUINONE FORMUL ANQ C12 H6 O2 RESIDUE ANR 48 CONECT C15 3 C14 1H15 2H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C20 C12 CONECT C20 4 C13 1H20 2H20 3H20 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 1H19 2H19 3H19 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 C1 CONECT C1 4 C6 C2 C17 C18 CONECT C17 4 C1 1H17 2H17 3H17 CONECT C18 4 C1 1H18 2H18 3H18 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C6 C4 C16 CONECT C16 4 C5 1H16 2H16 3H16 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT H8 1 C8 CONECT H7 1 C7 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 END HET ANR 48 HETSYN ANR (6E)-6-[(2E,4E,6E)-3,7-DIMETHYLNONA-2,4,6,8- HETSYN 2 ANR TETRAENYLIDENE]-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 1HM1 2HM1 3HM1 CONECT CM2 4 N 1HM2 2HM2 3HM2 CONECT S 4 C1 O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S 3HOS 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 1HM1 1 CM1 CONECT 2HM1 1 CM1 CONECT 3HM1 1 CM1 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT 3HOS 1 O3S END HET ANS 30 HETSYN ANS DANSYL ACID HETNAM ANS 5-(DIMETHYLAMINO)-1-NAPHTHALENESULFONIC ACID(DANSYL HETNAM 2 ANS ACID) FORMUL ANS C12 H13 N1 O3 S1 RESIDUE ANT 40 CONECT C1 4 C2 C4A 1H1 2H1 CONECT C2 3 C1 C3 C12 CONECT C3 3 C2 N4 H3 CONECT N4 3 C3 C5 C4A CONECT C5 3 N4 C5A O5 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 C9 C8M CONECT C8M 4 C8 1HM8 2HM8 3HM8 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 C4A O11 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 1HN5 2HN5 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT 1HM8 1 C8M CONECT 2HM8 1 C8M CONECT 3HM8 1 C8M CONECT HO1 1 O11 CONECT HN 1 N10 CONECT H11 1 C11 CONECT HO9 1 O9 CONECT H4A 1 C4A CONECT H12 1 C12 CONECT H13 1 C13 CONECT 1HN5 1 N15 CONECT 2HN5 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 C5 O4 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* 1H5* 2H5* CONECT O5* 2 C5* H5* CONECT H5* 1 O5* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H6 1 C6 CONECT H5 1 C5 CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H1 1 O3* END HET ANU 26 HETSYN ANU CYCLOURIDINE; 6H-FURO(2',3':4,5)OXAZOLO(3,2-A) HETSYN 2 ANU PYRIMIDIN-6-ONE,2,3,3A,9A-TETRAHYDRO-3-HYDROXY-2- HETSYN 3 ANU (HYDROXYMETHYL)-,(2R,3R,3AS,9AR)-(9CI) HETNAM ANU 2,2'-ANHYDROURIDINE FORMUL ANU C9 H10 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 C20 C10 H9 CONECT C10 4 C9 C26 O5 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 C15 C14 H13 CONECT C14 3 O5 C13 O6 CONECT O6 1 C14 CONECT C15 4 C13 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C20 3 C9 O4 O7 CONECT O7 1 C20 CONECT O8 2 C12 C21 CONECT C21 3 O8 O9 C22 CONECT C22 4 C21 C25 C23 H22 CONECT C26 4 C10 1H26 2H26 3H26 CONECT O9 1 C21 CONECT C27 4 C11 1H27 2H27 3H27 CONECT C23 4 C22 C24 1H23 2H23 CONECT C17 4 C16 C18 1H17 2H17 CONECT C8 3 N1 O2 H8 CONECT C24 4 C23 1H24 2H24 3H24 CONECT C25 4 C22 1H25 2H25 3H25 CONECT C18 4 C17 C19 1H18 2H18 CONECT O2 1 C8 CONECT C19 4 C18 C28 1H19 2H19 CONECT C28 4 C19 C29 1H28 2H28 CONECT C29 4 C28 1H29 2H29 3H29 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H22 1 C22 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT H11 1 C11 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT H9 1 C9 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT HO1 1 O1 CONECT H10 1 C10 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 END HET ANY 82 HETSYN ANY ANTIMYCIN HETNAM ANY 2-METHYL-BUTYRIC ACID 3-(3-FORMYLAMINO-2-HYDROXY- HETNAM 2 ANY BENZOYLAMINO)-8-HEPTYL-2,6-DIMETHYL-4,9-DIOXO-[1,5] HETNAM 3 ANY DIOXONAN-7-YL ESTER FORMUL ANY C29 H42 N2 O9 RESIDUE AO1 50 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 S3 1H2 2H2 CONECT S3 2 C2 C4 CONECT C4 4 S3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C8 H6 N7 CONECT C8 4 C6 O24 H8 C9 CONECT C9 3 C8 O13 N10 CONECT N10 3 C9 H10 C11 CONECT C11 4 N10 H11 C12 C14 CONECT C12 3 C11 C19 C15 CONECT O13 1 C9 CONECT C14 4 C11 1H14 2H14 3H14 CONECT C15 3 C12 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C20 C19 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 1HN7 2HN7 CONECT H24 1 O24 CONECT H8 1 C8 CONECT H10 1 N10 CONECT H11 1 C11 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT H6 1 C6 CONECT 1HN7 1 N7 CONECT 2HN7 1 N7 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 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 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C1 C5 C7 H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C10 H8 N9 CONECT N9 3 C8 1HN9 2HN9 CONECT C10 4 C8 O11 H10 C12 CONECT O11 2 C10 H11 CONECT C12 3 C10 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 H14 N15 CONECT N15 3 N14 H15 C16 CONECT C16 3 N15 C21 C17 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 1H22 2H22 3H22 CONECT H11 1 O11 CONECT H10 1 C10 CONECT H14 1 N14 CONECT H15 1 N15 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H17 1 C17 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT H8 1 C8 CONECT 1HN9 1 N9 CONECT 2HN9 1 N9 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 END HET AO2 49 HETNAM AO2 N'-(2S,3R)-3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTANO-N-(4- HETNAM 2 AO2 METHYLPHENYL)HYDRAZIDE FORMUL AO2 C17 H27 N3 O2 RESIDUE AO3 85 CONECT C1 4 O14 O5 C2 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 O5 C6 H5 CONECT C6 4 C5 O6 1H6 2H6 CONECT C7 3 N2 C8 O7 CONECT C8 4 C7 1H8 2H8 3H8 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 O24 O15 C12 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 O15 C16 H15 CONECT C16 4 C15 O16 1H16 2H16 CONECT C17 3 N12 C18 O17 CONECT C18 4 C17 1H18 2H18 3H18 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 C25 C22 O27 H21 CONECT C22 4 C21 N22 C23 H22 CONECT C23 4 C22 O23 C24 H23 CONECT C24 4 C23 O24 C25 H24 CONECT C25 4 C21 C24 C26 H25 CONECT C26 4 C25 O26 1H26 2H26 CONECT C27 3 N27 N22 O27 CONECT C28 4 N27 1H28 2H28 3H28 CONECT C29 4 N27 1H29 2H29 3H29 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 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H1 1 O23 CONECT H24 1 C24 CONECT H11 1 C11 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H16 1 O16 CONECT H14 1 C14 CONECT H2 1 C1 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H6 1 C2 CONECT HN2 1 N2 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT H13 1 C13 CONECT H7 1 O13 CONECT H12 1 C12 CONECT H8 1 N12 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H26 1 O26 CONECT H21 1 C21 END HET AO3 85 HETSYN AO3 (3AR,4R,5R,6S,6AS)-2-(DIMETHYLAMINO)-3A,5,6,6A- HETSYN 2 AO3 TETRAHYDRO-4-HYDROXY-6-(HYDROXYMETHYL)-4H- HETSYN 3 AO3 CYCLOPENTOXAZOL-5-YL-2-(ACETYLAMINO)-4-O-[2- HETSYN 4 AO3 (ACETYLAMINO)-2-DEOXY-BETA-D-ALLOPYRANOSYL]-2-DEOXY- HETSYN 5 AO3 BETA-D-ALLOPYRANOSIDE HETNAM AO3 ALLOSAMIDIN FORMUL AO3 C25 H42 N4 O14 RESIDUE AO5 45 CONECT C1 4 S4 H1 C2 C3 CONECT C2 4 C1 1H2 2H2 3H2 CONECT C3 4 C1 1H3 2H3 3H3 CONECT S4 2 C1 C5 CONECT C5 4 S4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C9 H7 N8 CONECT N8 3 C7 1HN8 2HN8 CONECT C9 4 C7 O10 H9 C11 CONECT O10 2 C9 H10 CONECT C11 3 C9 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 H13 N14 CONECT N14 3 N13 H14 C15 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 3 C15 C22 C18 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 H10 1 O10 CONECT H9 1 C9 CONECT H13 1 N13 CONECT H14 1 N14 CONECT H22 1 C22 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H7 1 C7 CONECT 1HN8 1 N8 CONECT 2HN8 1 N8 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 END HET AO5 45 HETNAM AO5 N'-((2S,3R)-3-AMINO-2-HYDROXY-5-(ISOPROPYLSULFANYL) HETNAM 2 AO5 PENTANOYL)-N-3-CHLOROBENZOYL HYDRAZIDE FORMUL AO5 C15 H22 N3 O3 CL1 S1 RESIDUE AOA 11 CONECT C1 4 C2 1H1C 2H1C O1 CONECT N1 3 O1 1H1N 2H1N CONECT O1 2 C1 N1 CONECT C2 3 C1 O2 O3 CONECT O2 2 C2 H2 CONECT O3 1 C2 CONECT 1H1N 1 N1 CONECT 2H1N 1 N1 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 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 1HC CONECT C2 3 C1 C3 2HC CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 3HO CONECT C4 3 C3 C5 4HC CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 1HC6 2HC6 CONECT C7 4 C6 C8 C19 7HC CONECT C8 4 C7 C9 C14 8HC CONECT C9 4 C8 C10 C11 9HC CONECT C10 3 C1 C5 C9 CONECT C11 4 C9 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 1HC4 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C13 C16 O17 1HC7 CONECT C18 4 C13 1H18 2H18 3H18 CONECT O17 2 C17 1HO7 CONECT C19 4 C7 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 3 C28 O29 N29 CONECT O29 1 C29 CONECT N29 3 C29 C30 C31 CONECT C30 4 N29 1H30 2H30 3H30 CONECT C31 4 N29 C32 1H31 2H31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C33 1H34 2H34 3H34 CONECT 1HC 1 C1 CONECT 2HC 1 C2 CONECT 3HO 1 O3 CONECT 4HC 1 C4 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 7HC 1 C7 CONECT 8HC 1 C8 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 9HC 1 C9 CONECT 1HC4 1 C14 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1HC7 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1HO7 1 O17 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 END HET AOE 93 HETNAM AOE N-BUTYL-11-[(7R,8R,9S,13S,14S,17S)-3,17-DIHYDROXY-13- HETNAM 2 AOE METHYL-7,8,9,11,12,13,14,15,16,17-DECAHYDRO-6H- HETNAM 3 AOE CYCLOPENTA[A]PHENANTHREN-7-YL]-N-METHYLUNDECANAMIDE FORMUL AOE C34 H55 N1 O3 RESIDUE AOG 49 CONECT C1 4 O5 H1 O1 C2 CONECT O1 2 C1 C1' CONECT C2 4 C1 H2 O2 C3 CONECT O2 2 C2 HO2 CONECT C3 4 C2 H3 N3 C4 CONECT C4 4 C3 C5 H4 O4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 H5 O5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 1H6 2H6 CONECT O6 2 C6 HO6 CONECT N3 3 C3 1HN3 2HN3 CONECT C1' 4 O1 1H1' 2H1' C2' CONECT C2' 4 C1' 1H2' 2H2' C3' CONECT C3' 4 C2' 1H3' 2H3' C4' CONECT C4' 4 C3' 1H4' 2H4' C5' CONECT C5' 4 C4' 1H5' 2H5' C6' CONECT C6' 4 C5' 1H6' 2H6' C7' CONECT C7' 4 C6' 1H7' 2H7' C8' CONECT C8' 4 C7' 1H8' 2H8' 3H8' CONECT HO6 1 O6 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H4' 1 C4' CONECT 2H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT 1H8' 1 C8' CONECT 2H8' 1 C8' CONECT 3H8' 1 C8' CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 END HET AOG 49 HETNAM AOG 4-AMINO-2-OCTYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3, HETNAM 2 AOG 5-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 1HN5 2HN5 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 1HN5 1 N5 CONECT 2HN5 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 1HC1 2HC1 CONECT C10 4 C1 C19 C5 C9 CONECT C11 4 C12 C9 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C13 C15 C8 CH14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C13 C16 O17 CH17 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C19 4 C10 1H19 2H19 3H19 CONECT C2 4 C1 C3 1HC2 2HC2 CONECT C3 4 C2 C4 O3 HC3 CONECT C4 4 C3 C5 1HC4 2HC4 CONECT C5 4 C10 C4 C6 HC5 CONECT C6 4 C5 C7 1HC6 2HC6 CONECT C7 4 C6 C8 1HC7 2HC7 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 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT CH14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT CH17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT HC3 1 C3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT HC5 1 C5 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HC7 1 C7 CONECT 2HC7 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 1HC1 2HC1 CONECT C10 4 C1 C19 C5 C9 CONECT C11 4 C12 C9 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C13 C15 C8 CH14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C13 C16 O17 CH17 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C19 4 C10 1H19 2H19 3H19 CONECT C2 4 C1 C3 1HC2 2HC2 CONECT C3 4 C2 C4 O3 HC3 CONECT C4 4 C3 C5 1HC4 2HC4 CONECT C5 4 C10 C4 C6 HC5 CONECT C6 4 C5 C7 1HC6 2HC6 CONECT C7 4 C6 C8 1HC7 2HC7 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 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT CH14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT CH17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT HC3 1 C3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT HC5 1 C5 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HC7 1 C7 CONECT 2HC7 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 1H2 2H2 CONECT N3 3 C2 O4 HN3 CONECT O4 2 N3 C5 CONECT C5 4 O4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 1H9 2H9 3H9 CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HN3 1 N3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 END HET AOP 25 HETNAM AOP PENTYLOXYAMINO-ACETALDEHYDE FORMUL AOP C7 H15 N1 O2 RESIDUE AOR 26 CONECT CA 4 N1 CB C HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG NE 1HD 2HD CONECT NE 3 CD 1HNE 2HNE CONECT N1 3 CA C1 HN1 CONECT C1 3 N1 C2 O1 CONECT O1 1 C1 CONECT C2 4 C1 1H2 2H2 3H2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT HN1 1 N1 CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HNE 1 NE CONECT 2HNE 1 NE CONECT HXT 1 OXT 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 1H6 2H6 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 1H6 1 C6 CONECT 2H6 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 1HN 2HN 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 1HN 1 N1 CONECT 2HN 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 NO7 2NC7 HO7 CONECT NC7 4NO7 NC8 NC3 H7 CONECT NC8 4NC7 1H8 2H8 3H8 CONECT NC3 3NC7 NC4 NC2 CONECT NC4 4NC3 NC5 1H4 2H4 CONECT NC5 3NC4 NC6 H5 CONECT NC6 3NC5 NN1 H6 CONECT NC2 3NC3 NN1 H2 CONECT NN1 3NC6 NC2 NC1* CONECT NC1* 4NN1 NO4* NC2* H1* CONECT NC2* 4NC1* NC3* NO2* H14 CONECT NO2* 2NC2* H15 CONECT NC3* 4NC2* NC4* NO3* H12 CONECT NO3* 2NC3* H13 CONECT NO4* 2NC1* NC4* CONECT NC4* 4NC3* NO4* NC5* H4* CONECT NC5* 4NC4* NO5* 1H5* 2H5* CONECT NO5* 2NC5* NP CONECT NP 4NO5* NO1 NO2 O3 CONECT NO1 1NP CONECT NO2 2NP HO2 CONECT O3 2NP AP CONECT AP 4 O3 AO1 AO2 AO5* CONECT AO1 1AP CONECT AO2 2AP H1 CONECT AO5* 2AP AC5* CONECT AC5* 4AO5* AC4* 1H1 2H1 CONECT AC4* 4AC5* AC3* AO4* H3 CONECT AO4* 2AC4* AC1* CONECT AC1* 4AO4* AC2* AN9 H4 CONECT AC2* 4AC1* AC3* AO2* H2* CONECT AO2* 2AC2* H8 CONECT AC3* 4AC4* AC2* AO3* H3* CONECT AO3* 2AC3* H9 CONECT AN9 3AC1* AC4 AC8 CONECT AC8 3AN9 AN7 H10 CONECT AN7 2AC8 AC5 CONECT AC5 3AN7 AC6 AC4 CONECT AC6 3AC5 AN1 AN6 CONECT AN6 3AC6 1HN6 2HN6 CONECT AC4 3AN9 AC5 AN3 CONECT AN3 2AC4 AC2 CONECT AC2 3AN3 AN1 H11 CONECT AN1 2AC6 AC2 CONECT 1H8 1NC8 CONECT 2H8 1NC8 CONECT 3H8 1NC8 CONECT H7 1NC7 CONECT HO7 1NO7 CONECT 1H4 1NC4 CONECT 2H4 1NC4 CONECT H5 1NC5 CONECT H6 1NC6 CONECT H2 1NC2 CONECT H1* 1NC1* CONECT H4* 1NC4* CONECT 1H5* 1NC5* CONECT 2H5* 1NC5* CONECT HO2 1NO2 CONECT H1 1AO2 CONECT 1H1 1AC5* CONECT 2H1 1AC5* CONECT H3 1AC4* CONECT H4 1AC1* CONECT H2* 1AC2* CONECT H8 1AO2* CONECT H3* 1AC3* CONECT H9 1AO3* CONECT H10 1AC8 CONECT 1HN6 1AN6 CONECT 2HN6 1AN6 CONECT H11 1AC2 CONECT H12 1NC3* CONECT H13 1NO3* CONECT H14 1NC2* CONECT H15 1NO2* 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 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 N7 1H6 2H6 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 1H16 2H16 3H16 CONECT O17 2 C12 C20 CONECT C18 4 O15 1H18 2H18 3H18 CONECT C19 4 O48 1H19 2H19 3H19 CONECT C20 4 O17 1H20 2H20 3H20 CONECT C21 4 O50 1H21 2H21 3H21 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 1H27 2H27 CONECT C28 4 C27 C29 1H28 2H28 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 1H37 2H37 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 1H42 2H42 3H42 CONECT N7 3 C2 C6 C8 CONECT O43 2 C1 C26 CONECT O44 1 C1 CONECT O45 1 C8 CONECT C46 4 C9 C16 1H46 2H46 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 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H9 1 C9 CONECT H11 1 C11 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H30 1 C30 CONECT H33 1 C33 CONECT H34 1 C34 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT H40 1 O40 CONECT H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 CONECT 1H46 1 C46 CONECT 2H46 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- HETNAM 2 AP1 TRIMETHOXY-PHENYL)-BUTYRYL]-PIPERIDIN-2YL}-VINYLOXY)- HETNAM 3 AP1 PROPYL]-PHENOXY}-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 2HOB CONECT O3B 2 PB 3HOB CONECT C3A 4 PB PA 1H3A 2H3A CONECT PA 4 C3A O1A O2A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOB 1 O2B CONECT 3HOB 1 O3B CONECT 1H3A 1 C3A CONECT 2H3A 1 C3A CONECT 2HOA 1 O2A CONECT 1H5* 1 C5* CONECT 2H5* 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 H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 END HET AP2 44 HETNAM AP2 PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER FORMUL AP2 C11 H17 N5 O9 P2 RESIDUE AP3 37 CONECT C1 3 O1 C2 OXT 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 1H51 2H51 3H51 CONECT C52 4 C5 1H52 2H52 3H52 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 1H9 2H9 3H9 CONECT C10 4 C21 1H10 2H10 3H10 CONECT HXT 1 OXT CONECT H2 1 C2 CONECT HOM 1 O22 CONECT H3 1 C3 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 3H51 1 C51 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT 3H52 1 C52 CONECT H6 1 C6 CONECT HO 1 O82 CONECT HN7 1 N7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 END HET AP3 37 HETNAM AP3 2-(1-CARBOXY-2-HYDROXY-2-METHYL-PROPYL)-5,5-DIMETHYL- HETNAM 2 AP3 THIAZOLIDINE-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 1HN2 2HN2 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 1H7 2H7 CONECT N8 3 C7 C10 HN8 CONECT C10 3 N1 N8 C9 CONECT C9 3 C4 N5 C10 CONECT C11 4 C6 O12 1H11 2H11 CONECT O12 2 C11 C13 CONECT C13 3 N5 O12 O14 CONECT O14 1 C13 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN3 1 N3 CONECT HN8 1 N8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H6 1 C6 CONECT 1H11 1 C11 CONECT 2H11 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 AO5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG 2HOG CONECT O3G 2 PG PD CONECT PD 4 O3G O1D O2D O3D CONECT O1D 1 PD CONECT O2D 2 PD 2HOD CONECT O3D 2 PD PE CONECT PE 4 O3D O1E O2E BO5* CONECT O1E 1 PE CONECT O2E 2 PE 2HOE CONECT AO5* 2 PA AC5* CONECT AC5* 4AO5* AC4* AH51 AH52 CONECT AC4* 4AC5* AO4* AC3* AH4* CONECT AO4* 2AC4* AC1* CONECT AC3* 4AC4* AC2* AO3* AH3* CONECT AO3* 2AC3* AHO3 CONECT AC2* 4AC3* AC1* AO2* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC1* 4AO4* AC2* AN9 AH1* CONECT AN9 3AC1* AC4 AC8 CONECT AC8 3AN9 AN7 AH8 CONECT AN7 2AC8 AC5 CONECT AC5 3AN7 AC4 AC6 CONECT AC6 3AC5 AN1 AN6 CONECT AN6 3AC6 AH61 AH62 CONECT AN1 2AC6 AC2 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN9 AC5 AN3 CONECT BO5* 2 PE BC5* CONECT BC5* 4BO5* BC4* BH51 BH52 CONECT BC4* 4BC5* BO4* BC3* BH4* CONECT BO4* 2BC4* BC1* CONECT BC3* 4BC4* BC2* BO3* BH3* CONECT BO3* 2BC3* BHO3 CONECT BC2* 4BC3* BC1* BO2* BH2* CONECT BO2* 2BC2* BHO2 CONECT BC1* 4BO4* BC2* BN9 BH1* CONECT BN9 3BC1* BC4 BC8 CONECT BC8 3BN9 BN7 BH8 CONECT BN7 2BC8 BC5 CONECT BC5 3BN7 BC4 BC6 CONECT BC6 3BC5 BN1 BN6 CONECT BN6 3BC6 BH61 BH62 CONECT BN1 2BC6 BC2 CONECT BC2 3BN1 BN3 BH2 CONECT BN3 2BC2 BC4 CONECT BC4 3BN9 BC5 BN3 CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 2HOG 1 O2G CONECT 2HOD 1 O2D CONECT 2HOE 1 O2E CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT AH4* 1AC4* CONECT AH3* 1AC3* CONECT AHO3 1AO3* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH1* 1AC1* CONECT AH8 1AC8 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH2 1AC2 CONECT BH51 1BC5* CONECT BH52 1BC5* CONECT BH4* 1BC4* CONECT BH3* 1BC3* CONECT BHO3 1BO3* CONECT BH2* 1BC2* CONECT BHO2 1BO2* CONECT BH1* 1BC1* CONECT BH8 1BC8 CONECT BH61 1BN6 CONECT BH62 1BN6 CONECT BH2 1BC2 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C9 CONECT N4 3 C4 1HN4 2HN4 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 1H7 2H7 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 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT HN8 1 N8 CONECT HN5 1 N5 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 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 O4* C2* H1* N9 CONECT N1 3 C2 H1 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 N7 C6 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 1H6 2H6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C1* C4 C8 CONECT C2* 4 C1* O2* H2* C3* CONECT O2* 2 C2* 2HO* CONECT C3* 4 C2* H3* O3* C4* CONECT O3* 2 C3* H3T CONECT C4* 4 C3* H4* O4* C5* CONECT O4* 2 C1* C4* CONECT C5* 4 C4* 2H5* 1H5* O5* CONECT O5* 2 C5* P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT P 4 O5* O1P O2P O3P CONECT O3P 2 P 3HOP CONECT 2HO* 1 O2* CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H2 1 C2 CONECT H1 1 N1 CONECT 1H6 1 N6 CONECT 2H6 1 N6 CONECT 2H5* 1 C5* CONECT 1H5* 1 C5* CONECT H3T 1 O3* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P END HET AP7 38 HETNAM AP7 N1-PROTONATED ADENOSINE-5'-MONOPHOSPHATE FORMUL AP7 C10 H15 N5 O7 P1 RESIDUE AP8 177 CONECT O13 1 C54 CONECT C54 3 O13 O3 C55 CONECT C55 4 C54 H55 N3 C56 CONECT C56 4 C55 1H56 2H56 O14 CONECT O14 2 C56 C57 CONECT C57 4 O14 3H57 2H57 1H57 CONECT N3 3 C55 C59 C58 CONECT C59 4 N3 3H59 2H59 1H59 CONECT C58 4 N3 3H58 2H58 1H58 CONECT O3 2 C54 C7 CONECT C7 4 O3 C6 H7 C8 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 O2 O1 CONECT O1 1 C1 CONECT O2 2 C1 C23 CONECT C8 4 C7 C9 H8 C35 CONECT C35 4 C8 3H35 2H35 1H35 CONECT C9 4 C8 O4 H9 C10 CONECT O4 2 C9 HO4 CONECT C10 4 C9 H10 C36 C11 CONECT C36 4 C10 3H36 2H36 1H36 CONECT C11 4 C10 1H11 2H11 C12 CONECT C12 4 C11 1H12 2H12 C13 CONECT C13 4 C12 H13 O5 C14 CONECT O5 2 C13 C53 CONECT C53 4 O5 3H53 2H53 1H53 CONECT C14 3 C13 C15 C37 CONECT C37 4 C14 3H37 2H37 1H37 CONECT C15 3 C14 H15 C16 CONECT C16 4 C15 1H16 2H16 C17 CONECT C17 4 C16 H17 C38 C18 CONECT C38 4 C17 3H38 2H38 1H38 CONECT C18 4 C17 1H18 2H18 C19 CONECT C19 4 C18 H19 O6 C20 CONECT O6 2 C19 C52 CONECT C52 4 O6 3H52 2H52 1H52 CONECT C20 3 C19 H20 C21 CONECT C21 3 C20 H21 C22 CONECT C22 4 C21 1H22 2H22 C23 CONECT C23 4 O2 C22 H23 C24 CONECT C24 4 C23 H24 C39 C25 CONECT C39 4 C24 3H39 2H39 1H39 CONECT C25 4 C24 H25 O7 C26 CONECT O7 2 C25 HO7 CONECT C26 4 C25 H26 C40 C27 CONECT C40 4 C26 3H40 2H40 1H40 CONECT C27 4 C26 1H27 2H27 C28 CONECT C28 4 C27 1H28 2H28 C29 CONECT C29 4 C28 H29 O8 C30 CONECT O8 2 C29 C47 CONECT C47 3 O8 O12 C48 CONECT C48 4 C47 H48 N2 C49 CONECT C49 4 C48 3H49 2H49 1H49 CONECT N2 3 C48 C51 C50 CONECT C51 4 N2 3H51 2H51 1H51 CONECT C50 4 N2 3H50 2H50 1H50 CONECT O12 1 C47 CONECT C30 4 C29 H30 C41 C31 CONECT C41 4 C30 3H41 2H41 1H41 CONECT C31 4 C30 H31 O9 C32 CONECT O9 2 C31 C45 CONECT C45 3 O9 O11 C46 CONECT O11 1 C45 CONECT C46 4 C45 H46 2H46 1H46 CONECT C32 4 C31 H32 C33 C42 CONECT C42 4 C32 3H42 2H42 1H42 CONECT C33 3 C32 H33 C34 CONECT C34 3 C33 H34 N1 CONECT N1 3 C34 C43 C44 CONECT C44 4 N1 3H44 2H44 1H44 CONECT C43 3 N1 H43 O10 CONECT O10 1 C43 CONECT HO4 1 O4 CONECT H9 1 C9 CONECT H10 1 C10 CONECT 3H36 1 C36 CONECT 2H36 1 C36 CONECT 1H36 1 C36 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 3H53 1 C53 CONECT 2H53 1 C53 CONECT 1H53 1 C53 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT 3H38 1 C38 CONECT 2H38 1 C38 CONECT 1H38 1 C38 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H19 1 C19 CONECT 3H52 1 C52 CONECT 2H52 1 C52 CONECT 1H52 1 C52 CONECT H20 1 C20 CONECT H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H23 1 C23 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 H7 1 C7 CONECT H55 1 C55 CONECT 3H59 1 C59 CONECT 2H59 1 C59 CONECT 1H59 1 C59 CONECT 3H58 1 C58 CONECT 2H58 1 C58 CONECT 1H58 1 C58 CONECT 1H56 1 C56 CONECT 2H56 1 C56 CONECT 3H57 1 C57 CONECT 2H57 1 C57 CONECT 1H57 1 C57 CONECT H8 1 C8 CONECT 3H35 1 C35 CONECT 2H35 1 C35 CONECT 1H35 1 C35 CONECT H24 1 C24 CONECT 3H39 1 C39 CONECT 2H39 1 C39 CONECT 1H39 1 C39 CONECT H25 1 C25 CONECT HO7 1 O7 CONECT H26 1 C26 CONECT 3H40 1 C40 CONECT 2H40 1 C40 CONECT 1H40 1 C40 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H29 1 C29 CONECT H48 1 C48 CONECT 3H51 1 C51 CONECT 2H51 1 C51 CONECT 1H51 1 C51 CONECT 3H50 1 C50 CONECT 2H50 1 C50 CONECT 1H50 1 C50 CONECT 3H49 1 C49 CONECT 2H49 1 C49 CONECT 1H49 1 C49 CONECT H30 1 C30 CONECT 3H41 1 C41 CONECT 2H41 1 C41 CONECT 1H41 1 C41 CONECT H31 1 C31 CONECT H46 1 C46 CONECT 2H46 1 C46 CONECT 1H46 1 C46 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H43 1 C43 CONECT 3H44 1 C44 CONECT 2H44 1 C44 CONECT 1H44 1 C44 CONECT 3H42 1 C42 CONECT 2H42 1 C42 CONECT 1H42 1 C42 CONECT 3H37 1 C37 CONECT 2H37 1 C37 CONECT 1H37 1 C37 END HET AP8 177 HETSYN AP8 APLYRONINE A HETNAM AP8 (8R,9R,10R,11R,14S,18S,20S,24S)-24-{(1R,2S,3R,6R,7R, HETNAM 2 AP8 8R,9S,10E)-8-(ACETYLOXY)-6-[(N,N-DIMETHYLALANYL)OXY]- HETNAM 3 AP8 11-[FORMYL(METHYL)AMINO]-2-HYDROXY-1,3,7,9- HETNAM 4 AP8 TETRAMETHYLUNDEC-10-ENYL}-10-HYDROXY-14,20-DIMETHOXY- HETNAM 5 AP8 9,11,15,18-TETRAMETHYL-2-OXOOXACYCLOTETRACOSA-3,5,15, HETNAM 6 AP8 21-TETRAEN-8-YL N,N,O-TRIMETHYLSERINATE FORMUL AP8 C59 H101 N3 O14 RESIDUE AP9 54 CONECT O1 2 C15 HO1 CONECT C15 4 O1 C12 1H15 2H15 CONECT C12 4 C15 C13 N2 H12 CONECT C13 4 C12 C14 C16 H13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C16 4 C13 1H16 2H16 3H16 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 1H10 2H10 3H10 CONECT C11 4 C9 1H11 2H11 3H11 CONECT C6 3 C5 N6 N1 CONECT N1 2 C2 C6 CONECT N6 3 C6 C1A HN6 CONECT C1A 3 N6 C6A C2A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A N10 CONECT N10 3 C3A 1H1 2H1 CONECT C4A 3 C3A C5A H4A CONECT C5A 3 C4A C6A CL1 CONECT CL1 1 C5A CONECT C6A 3 C1A C5A H6A CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT H13 1 C13 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT H12 1 C12 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT HN6 1 N6 CONECT H6A 1 C6A CONECT H4A 1 C4A CONECT 1H1 1 N10 CONECT 2H1 1 N10 CONECT H2A 1 C2A 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 N7 O1 CL1 RESIDUE APA 25 CONECT C1 3 C2 O1 OXT CONECT O1 1 C1 CONECT OXT 2 C1 HXT CONECT C2 3 C1 C3 O2 CONECT O2 1 C2 CONECT C3 4 C2 C1' 1H3 2H3 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 1HN1 2HN1 CONECT N2 2 C HN2 CONECT HXT 1 OXT CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT 1HN1 1 N1 CONECT 2HN1 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 1HN1 2HN1 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 1HN1 1 N1 CONECT 2HN1 1 N1 END HET APB 18 HETNAM APB M-AMINOPHENYLBORONIC ACID FORMUL APB C6 H8 N1 O2 B1 RESIDUE APC 49 CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG 2HOG CONECT O3G 2 PG 3HOG CONECT PB 4 O1B O2B O3B C3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PG PB CONECT PA 4 O1A O2A C3A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT C3A 4 PB PA 1H3A 2H3A CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOG 1 O2G CONECT 3HOG 1 O3G CONECT 2HOB 1 O2B CONECT 2HOA 1 O2A CONECT 1H3A 1 C3A CONECT 2H3A 1 C3A CONECT 1H5* 1 C5* CONECT 2H5* 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 H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 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 OXT CA CONECT O 1 C CONECT CA 4 C CB N HA CONECT N 3 CA 1HN 2HN CONECT CB 4 CA CG 1HBC 2HBC CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG HD1 CE1 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 1H5C 2H5C 3H5C CONECT OXT 2 C HXT CONECT HA 1 CA CONECT 1HBC 1 CB CONECT 2HBC 1 CB CONECT 1HN 1 N CONECT 2HN 1 N CONECT HE1 1 CE1 CONECT HD1 1 CD1 CONECT HZ 1 CZ CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT 3H5C 1 C5 CONECT HD2 1 CD2 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 1HN 2HN CONECT CA 4 N CB NHO HA CONECT CB 4 CA CG 1HB 2HB 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 1HC2 2HC2 3HC2 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 1H4 2H4 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 1HC2 1 CN2 CONECT 2HC2 1 CN2 CONECT 3HC2 1 CN2 CONECT HN3 1 N3 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 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- HETNAM 2 APF ACETYL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE) FORMUL APF C12 H12 N1 O2 F3 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 C13 C14 O17 CONECT O17 2 C12 HO17 CONECT C13 3 C12 O14 O15 CONECT C14 4 C12 1H14 2H14 3H14 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 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 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 1HN 2HN CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB 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 1HG2 2HG2 CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HG1 1 NG1 CONECT 1HG2 1 NG2 CONECT 2HG2 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 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 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 1HN2 2HN2 CONECT N6 3 C6 1HN6 2HN6 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1HN6 1 N6 CONECT 2HN6 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 H CONECT CA 4 C N CB HA CONECT N 3 CA 1HN 2HN CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG CE 1HD 2HD CONECT CE 4 CD NZ 1HE 2HE CONECT NZ 3 CE P HNZ CONECT P 4 NZ O5* O1P O2P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* 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* C4 C8 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 1HN6 2HN6 CONECT H 1 C CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT HNZ 1 NZ CONECT HO2P 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 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 H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 END HET APK 57 HETNAM APK 5'-O-[(S)-{[(5S)-5-AMINO-6-OXOHEXYL]AMINO}(HYDROXY) HETNAM 2 APK PHOSPHORYL]ADENOSINE FORMUL APK C16 H26 N7 O7 P1 RESIDUE APL 33 CONECT CN2 4 CN1 1HC2 2HC2 3HC2 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 1H4 2H4 CONECT OY 2 C2 HY CONECT OX 2 C2 HX CONECT HY 1 OY CONECT HX 1 OX 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 1HC2 1 CN2 CONECT 2HC2 1 CN2 CONECT 3HC2 1 CN2 CONECT HN3 1 N3 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 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)- HETNAM 2 APL ACETAMIDE FORMUL APL C12 H14 N1 O3 F3 RESIDUE APM 28 CONECT N 3 CA 1HN 2HN CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB 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 1HG2 2HG2 CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HG1 1 NG1 CONECT 1HG2 1 NG2 CONECT 2HG2 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 1H8' 2H8' CONECT C7' 3 C8' N4' O7' CONECT O7' 1 C7' CONECT C5' 4 N4' C' 1H5' 2H5' 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' 1H3' 2H3' CONECT C2' 4 C3' N1' 1H2' 2H2' CONECT N1' 4 C2' 1H1' 2H1' 3H1' 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 1H1' 1 N1' CONECT 2H1' 1 N1' CONECT 3H1' 1 N1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT HXT 1 OXT CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 1H8' 1 C8' CONECT 2H8' 1 C8' CONECT H8 1 C8 CONECT 1HN6 1 N6 CONECT 2HN6 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 1HN2 2HN2 CONECT C3 3 C1 O4 O5 CONECT O4 1 C3 CONECT O5 2 C3 HO5 CONECT C6 4 C1 P7 1HC6 2HC6 CONECT P7 4 C6 O8 O9 O10 CONECT O8 2 P7 HO8 CONECT O9 2 P7 HO9 CONECT O10 1 P7 CONECT HO5 1 O5 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HC1 1 C1 CONECT 1HC6 1 C6 CONECT 2HC6 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 C2 C6 C CONECT C 3 N1 O CM CONECT O 1 C CONECT CM 4 C 1HM 2HM 3HM CONECT C2 4 N1 C3 C' H2 CONECT C' 3 C2 O1 O2 CONECT O1 1 C' CONECT O2 2 C' HO2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 N1 C5 1H6 2H6 CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM CONECT H2 1 C2 CONECT HO2 1 O2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 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 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 1H12 2H12 3H12 CONECT S1 2 C10 C9 CONECT C9 4 S1 C2 1H9 2H9 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 1HN1 CONECT C7 3 N1 O1 C4 CONECT O1 1 C7 CONECT C4 3 C3 C7 C5 CONECT C5 3 C4 C6 1H5 CONECT C6 3 C5 N4 C1 CONECT N4 3 C6 1HN4 2HN4 CONECT C1 3 C2 C6 1H1 CONECT N2 3 C8 1HN2 2HN2 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H1 1 C1 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT 1H5 1 C5 CONECT 1HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 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 1H6 2H6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1* CONECT C1* 4 N9 C2* O4* 1H* CONECT C2* 4 C1* O2* C3* 2H* CONECT O2* 2 C2* 2HO* CONECT C3* 4 C2* O3* C4* 3H* CONECT O3* 2 C3* 3HO* CONECT O4* 2 C1* C4* CONECT C4* 4 C3* O4* C5* 4H* CONECT C5* 4 C4* O5* 1H5* 2H5* CONECT O5* 2 C5* PA CONECT PA 4 O5* O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B RO5* CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT RO5* 2 PB RC5* CONECT RC5* 4RO5* RC4* 1H5R 2H5R CONECT RO4* 2RC1* RC4* CONECT RO1* 2RC1* 1HOR CONECT RC1* 4RO4* RO1* RC2* 1HR* CONECT RO2* 2RC2* 2HOR CONECT RC2* 4RC1* RO2* RC3* 2HR* CONECT RO3* 2RC3* 3HOR CONECT RC3* 4RC2* RO3* RC4* 3HR* CONECT RC4* 4RC5* RO4* RC3* 4HR* CONECT H2 1 C2 CONECT 1H6 1 N6 CONECT 2H6 1 N6 CONECT H8 1 C8 CONECT 1H* 1 C1* CONECT 2H* 1 C2* CONECT 2HO* 1 O2* CONECT 3H* 1 C3* CONECT 3HO* 1 O3* CONECT 4H* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 1H5R 1RC5* CONECT 2H5R 1RC5* CONECT 1HOR 1RO1* CONECT 1HR* 1RC1* CONECT 2HOR 1RO2* CONECT 2HR* 1RC2* CONECT 3HOR 1RO3* CONECT 3HR* 1RC3* CONECT 4HR* 1RC4* END HET APR 59 HETNAM APR ADENOSINE-5-DIPHOSPHORIBOSE FORMUL APR C15 H23 N5 O14 P2 RESIDUE APS 25 CONECT C7 4 C8 N4 2H7 1H7 CONECT C8 4 C7 O1 C9 H8 CONECT O1 2 C8 H1 CONECT C9 4 C8 3H9 2H9 1H9 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 1H1C CONECT N5 3 C2 2H5 1H5 CONECT N4 3 C7 C4 C6 CONECT N3 2 C3 C6 CONECT C6 3 N4 N3 H6 CONECT N1 2 C4 C1 CONECT 2H7 1 C7 CONECT 1H7 1 C7 CONECT 2H5 1 N5 CONECT 1H5 1 N5 CONECT H8 1 C8 CONECT H1 1 O1 CONECT 3H9 1 C9 CONECT 2H9 1 C9 CONECT 1H9 1 C9 CONECT 1H1C 1 C1 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 1H8 2H8 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 1H2 2H2 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 2H8 1 C8 CONECT 1H8 1 C8 CONECT 1H2 1 N2 CONECT 2H2 1 N2 CONECT H9 1 C14 CONECT H3 1 N3 CONECT HN4 1 N4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO6 1 O6 CONECT HO2 1 O2 END HET APT 36 HETSYN APT PTERIC ACID HETNAM APT 2-AMINO-6-[(4-CARBOXY-PHENYLAMINO)-METHYL]-4-HYDROXY- HETNAM 2 APT PTERIDIN-1-IUM FORMUL APT C14 H13 N6 O3 1+ RESIDUE APU 68 CONECT AP 4AO3* AO1 AO2 UO5* CONECT AO1 1AP CONECT AO2 2AP 2HOA CONECT AO5* 2AC5* AHO5 CONECT AC5* 4AO5* AC4* AH51 AH52 CONECT AC4* 4AC5* AO4* AC3* AH4* CONECT AO4* 2AC4* AC1* CONECT AC3* 4AC4* AO3* AC2* AH3* CONECT AO3* 2AP AC3* CONECT AC2* 4AC3* AO2* AC1* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC1* 4AO4* AC2* AN9 AH1* CONECT AN9 3AC1* AC8 AC4 CONECT AC8 3AN9 AN7 AH8 CONECT AN7 2AC8 AC5 CONECT AC5 3AN7 AC6 AC4 CONECT AC6 3AC5 AN6 AN1 CONECT AN6 3AC6 AH61 AH62 CONECT AN1 2AC6 AC2 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN9 AC5 AN3 CONECT UN1 3UC1* UC2 UC6 CONECT UC2 3UN1 UN3 UO2 CONECT UO2 1UC2 CONECT UN3 3UC2 UC4 UH3 CONECT UC4 3UN3 UC5 UO4 CONECT UO4 1UC4 CONECT UC5 3UC4 UC6 UH5 CONECT UC6 3UN1 UC5 UH6 CONECT UC1* 4UN1 UO4* UC2* UH1* CONECT UC2* 4UC1* UC3* UO2* UH2* CONECT UO2* 2UC2* *HO2 CONECT UC3* 4UC2* UC4* UO3* UH3* CONECT UO3* 2UC3* UP CONECT UC4* 4UC3* UC5* UO4* UH4* CONECT UO4* 2UC1* UC4* CONECT UO5* 2AP UC5* CONECT UC5* 4UC4* UO5* UH51 UH52 CONECT UP 4UO3* UO1P UO2P UO3P CONECT UO1P 1UP CONECT UO2P 2UP UHO2 CONECT UO3P 2UP UHO3 CONECT AH8 1AC8 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH2 1AC2 CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT AHO5 1AO5* CONECT AH4* 1AC4* CONECT AH3* 1AC3* CONECT AH2* 1AC2* CONECT AH1* 1AC1* CONECT AHO2 1AO2* CONECT 2HOA 1AO2 CONECT UH51 1UC5* CONECT UH52 1UC5* CONECT UH4* 1UC4* CONECT UH3* 1UC3* CONECT UH2* 1UC2* CONECT *HO2 1UO2* CONECT UH1* 1UC1* CONECT UH3 1UN3 CONECT UH5 1UC5 CONECT UH6 1UC6 CONECT UHO2 1UO2P CONECT UHO3 1UO3P 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 1H3C 2H3C CONECT C4 4 C3 C7 1H4C 2H4C CONECT C7 4 C4 C10 1H7C 2H7C 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 1H14 2H14 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 1H33 2H33 CONECT O42 1 C31 CONECT O32 2 C33 HA CONECT O43 2 C31 H43 CONECT H2 1 C2 CONECT H20 1 O20 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 1H14 1 N14 CONECT 2H14 1 N14 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H32 1 C32 CONECT H30 1 C30 CONECT H43 1 O43 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT HA 1 O32 END HET APV 43 HETSYN APV ALPHA-HYDROXYMETHYL-BETA-DEMETHYL-ISOPENICILLIN N HETNAM APV 6-(5-AMINO-5-CARBOXY-PENTANOYLAMINO)-3-HYDROXYMETHYL- HETNAM 2 APV 7-OXO-4-THIA-1-AZA-BICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC HETNAM 3 APV ACID FORMUL APV C13 H19 N3 O7 S1 RESIDUE APX 67 CONECT PM 4 O6M O7M O3N O5M CONECT O6M 1 PM CONECT O7M 2 PM 7HOM CONECT O3N 2 PM PA CONECT O5M 2 PM C5M CONECT C5M 4 O5M C4M 2H5M 1H5M CONECT C4M 4 C5M O4M C3M H4M CONECT O4M 2 C4M C1M CONECT C3M 4 C4M O3M C2M H3M CONECT O3M 2 C3M 1H3O CONECT C2M 4 C3M O2M C1M H2M CONECT O2M 2 C2M 1H2O 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 7HOB CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B 2H5B 1H5B CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B 2H3O 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 3 C4A C2A H3A CONECT C2A 3 N3A N1A H2A CONECT N1A 3 C2A C6A H1A CONECT C6A 3 N1A C5A N6A CONECT C5A 3 C4A C6A N7A CONECT N7A 3 C5A C8A H7A CONECT C8A 3 N9A N7A H8A CONECT N6A 3 C6A 2H6A 1H6A CONECT P2 4 O2B OP1 OP2 OP3 CONECT OP1 1 P2 CONECT OP2 2 P2 2HOP CONECT OP3 2 P2 3HOP CONECT 7HOM 1 O7M CONECT 7HOB 1 O7B CONECT 2H5M 1 C5M CONECT 1H5M 1 C5M CONECT H4M 1 C4M CONECT H3M 1 C3M CONECT 1H3O 1 O3M CONECT H2M 1 C2M CONECT 1H2O 1 O2M CONECT H1M 1 C1M CONECT H1N 1 O1N CONECT 2H5B 1 C5B CONECT 1H5B 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT 2H3O 1 O3B CONECT H2B 1 C2B CONECT H1B 1 C1B CONECT H3A 1 N3A CONECT H2A 1 C2A CONECT H1A 1 N1A CONECT H7A 1 N7A CONECT H8A 1 C8A CONECT 2H6A 1 N6A CONECT 1H6A 1 N6A CONECT 2HOP 1 OP2 CONECT 3HOP 1 OP3 END HET APX 67 HETNAM APX 2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHORIBOSE FORMUL APX C15 H27 N5 O17 P3 1+ RESIDUE APY 16 CONECT N 3 CM 1HN 2HN CONECT CM 4 N C2 1HM 2HM 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 1HN 1 N CONECT 2HN 1 N CONECT 1HM 1 CM CONECT 2HM 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 1H13 2H13 CONECT H7 1 N7 CONECT H10 1 N10 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H12 1 C12 CONECT 1H13 1 N13 CONECT 2H13 1 N13 END HET APZ 20 HETNAM APZ 4-AMINOPHTHALHYDRAZIDE FORMUL APZ C8 H7 N3 O2 RESIDUE AQ4 52 CONECT C1 2 H1 C2 CONECT C2 2 C1 C3 CONECT C3 3 C2 C4 C22 CONECT C4 3 C3 H2 C5 CONECT C5 3 C4 N1 C20 CONECT N1 3 C5 H3 C6 CONECT C6 3 N1 C7 N3 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 H4 C9 CONECT C9 3 C8 O1 C13 CONECT O1 2 C9 C10 CONECT C10 4 O1 H5 H6 C11 CONECT C11 4 C10 H7 H8 O2 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 H12 H13 C15 CONECT C15 4 C14 H14 H15 O4 CONECT O4 2 C15 C16 CONECT C16 4 O4 H16 H17 H18 CONECT C17 3 C13 H19 C18 CONECT C18 3 C7 C17 N2 CONECT N2 2 C18 C19 CONECT C19 3 N2 H20 N3 CONECT N3 2 C6 C19 CONECT C20 3 C5 H21 C21 CONECT C21 3 C20 H22 C22 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- HETNAM 2 AQ4 ETHYNYLPHENYL)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 1H7 2H7 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 H12 1 C12 CONECT H8 1 N8 CONECT 1H7 1 N7 CONECT 2H7 1 N7 END HET AQO 19 HETNAM AQO 2-AMINOQUINAZOLIN-4(3H)-ONE FORMUL AQO C8 H7 N3 O1 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 C7 O6 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 C20 O19 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT S1 4 C3 N1 O1S O2S CONECT O1S 1 S1 CONECT O2S 1 S1 CONECT N1 3 S1 C1A C1B CONECT C1A 4 N1 C2A 1HA1 2HA1 CONECT C2A 4 C1A C3A 1HA2 2HA2 CONECT C3A 4 C2A N3A 1HA3 2HA3 CONECT N3A 4 C3A 1HNA 2HNA 3HNA CONECT C1B 4 N1 C2B 1HB1 2HB1 CONECT C2B 4 C1B C3B 1HB2 2HB2 CONECT C3B 4 C2B N3B 1HB3 2HB3 CONECT N3B 4 C3B 1HNB 2HNB 3HNB 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 1HA1 1 C1A CONECT 2HA1 1 C1A CONECT 1HA2 1 C2A CONECT 2HA2 1 C2A CONECT 1HA3 1 C3A CONECT 2HA3 1 C3A CONECT 1HNA 1 N3A CONECT 2HNA 1 N3A CONECT 3HNA 1 N3A CONECT 1HB1 1 C1B CONECT 2HB1 1 C1B CONECT 1HB2 1 C2B CONECT 2HB2 1 C2B CONECT 1HB3 1 C3B CONECT 2HB3 1 C3B CONECT 1HNB 1 N3B CONECT 2HNB 1 N3B CONECT 3HNB 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 1H1 2H1 3H1 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 1H24 2H24 CONECT C25 4 C24 O26 1H25 2H25 CONECT O26 2 C25 C27 CONECT C27 4 O26 C28 1H27 2H27 CONECT C28 4 N23 C27 1H28 2H28 CONECT C29 3 C13 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C11 C30 C32 CONECT C32 4 C31 1H32 2H32 3H32 CONECT C33 3 C5 C9 C34 CONECT C34 3 C33 C35 1H34 CONECT C35 3 C3 C34 O36 CONECT O36 2 C35 C37 CONECT C37 4 O36 C38 1H37 2H37 CONECT C38 4 C37 N39 1H38 2H38 CONECT N39 3 C38 C40 C43 CONECT C40 4 N39 C41 1H40 2H40 CONECT C41 4 C40 C42 1H41 2H41 CONECT C42 4 C41 C43 1H42 2H42 CONECT C43 4 N39 C42 1H43 2H43 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 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 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT 1H34 1 C34 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 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- HETNAM 3 AQZ YLISONICOTINAMIDE FORMUL AQZ C32 H37 N7 O4 RESIDUE AR 1 CONECT AR 0 END HET AR 1 HETNAM AR ARGON FORMUL AR AR1 RESIDUE AR1 63 CONECT CA 3 HA OA N1 CONECT OA 1 CA CONECT N1 3 CA HN1 C11 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 1HN1 2HN1 3HN1 CONECT C51 3 C11 N41 H51 CONECT C1 3 C31 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 HN2 C12 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 1HN2 2HN2 3HN2 CONECT C52 3 C12 N42 H52 CONECT C2 3 C32 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 HN3 C13 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 1HN3 2HN3 3HN3 CONECT C53 3 C13 N43 H53 CONECT C3 3 C33 O3 NT CONECT O3 1 C3 CONECT NT 3 C3 HT C1T CONECT C1T 4 NT 1H1T 2H1T C2T CONECT C2T 4 C1T 1H2T 2H2T N3T CONECT N3T 4 C2T CNT CMT HNT CONECT CNT 4 N3T 1HNT 2HNT 3HNT CONECT CMT 4 N3T 1HMT 2HMT 3HMT CONECT HA 1 CA CONECT HN1 1 N1 CONECT 1HN1 1 CN1 CONECT 2HN1 1 CN1 CONECT 3HN1 1 CN1 CONECT H51 1 C51 CONECT HN2 1 N2 CONECT 1HN2 1 CN2 CONECT 2HN2 1 CN2 CONECT 3HN2 1 CN2 CONECT H52 1 C52 CONECT HN3 1 N3 CONECT 1HN3 1 CN3 CONECT 2HN3 1 CN3 CONECT 3HN3 1 CN3 CONECT H53 1 C53 CONECT HT 1 NT CONECT 1H1T 1 C1T CONECT 2H1T 1 C1T CONECT 1H2T 1 C2T CONECT 2H2T 1 C2T CONECT HNT 1 N3T CONECT 1HNT 1 CNT CONECT 2HNT 1 CNT CONECT 3HNT 1 CNT CONECT 1HMT 1 CMT CONECT 2HMT 1 CMT CONECT 3HMT 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- HETNAM 2 AR1 CARBONYL)-AMINO]-1-METHYL-1H-IMIDAZOLE-2-CARBONYL}- HETNAM 3 AR1 AMINO)-1-METHYL-1H-IMIDAZOLE-2-CARBONYL]-AMINO}-ETHYL) HETNAM 4 AR1 -DIMETHYL-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 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG NE 1HD 2HD CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ 1HH1 CONECT NH2 3 CZ 1HH2 2HH2 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 1HO2 CONECT O 1 C CONECT C 3 CA C5 O CONECT 1HH1 1 NH1 CONECT 1HH2 1 NH2 CONECT 2HH2 1 NH2 CONECT HE 1 NE CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HA 1 CA CONECT H 1 N CONECT HN2 1 N CONECT H66 1 C66 CONECT H65 1 C65 CONECT H63 1 C63 CONECT 1HO2 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 H5' C5' CONECT C5' 4 O5' 1H5' 2H5' C4' CONECT C4' 4 C5' H4' O4' C3' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' H1' N1 C2' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 H6 C5 CONECT C5 3 C6 H5 C4 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 1HN4 2HN4 CONECT C2' 4 C1' H2' O1 C3' CONECT O1 2 C2' HO1 CONECT C3' 4 C4' C2' H3' O3' CONECT O3' 2 C3' H1 CONECT H5' 1 O5' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT 1HN4 1 N4 CONECT 2HN4 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 1HN 2HN CONECT CA 4 N C HA CB CONECT CB 4 CA 1HB 2HB CG CONECT CG 4 CB 1HG 2HG CD CONECT CD 4 CG HD OE1 OE2 CONECT OE1 2 CD HE1 CONECT OE2 2 CD C1* CONECT C 3 CA O O1 CONECT O 2 C HO CONECT O5* 2 C5* H5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* H4* C3* CONECT O4* 2 C4* C1* CONECT C1* 4 OE2 O4* H1* C2* CONECT C2* 4 C1* C3* F2* O2* CONECT F2* 1 C2* CONECT C3* 4 C4* C2* H3* O3* CONECT O3* 2 C3* 1H3* CONECT O1 1 C CONECT O2* 2 C2* HO2* CONECT HO 1 O CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT HD 1 CD CONECT HE1 1 OE1 CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H5* 1 O5* CONECT H3* 1 C3* CONECT 1H3* 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- HETNAM 2 AR4 TETRAHYDRO-FURAN-2-YLOXY)-5-HYDROXY-PENTANOIC ACID FORMUL AR4 C10 H18 N1 O8 F1 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 1H5 2H5 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 1H5 1 C5 CONECT 2H5 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 1H5 2H5 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 1H5 1 C5 CONECT 2H5 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 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 C5 H3 CONECT C4 4 C3 1H4 2H4 3H4 CONECT C5 4 C3 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 1H9 2H9 3H9 CONECT C10 4 C8 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C13 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 1H19 2H19 3H19 CONECT C20 4 C18 1H20 2H20 3H20 CONECT HO1 1 O1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 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 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 N1 1H6 2H6 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 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 O5 C14 H13 CONECT O5 2 C9 C13 CONECT O6 2 C9 HO6 CONECT C42 4 C10 1H42 2H42 3H42 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C49 C16 H15 CONECT C49 3 C15 C54 S1 CONECT C16 3 C15 C43 C17 CONECT C43 4 C16 1H43 2H43 3H43 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 1H44 2H44 3H44 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C45 C25 H24 CONECT C45 4 C24 1H45 2H45 3H45 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 1H50 2H50 3H50 CONECT C27 4 C26 O10 C28 H27 CONECT O10 2 C27 HO1 CONECT C28 3 C27 C46 C29 CONECT C46 4 C28 1H46 2H46 3H46 CONECT C29 3 C28 C30 H29 CONECT C30 4 C29 C47 C31 H30 CONECT C47 4 C30 1H47 2H47 3H47 CONECT C31 3 C30 O11 C32 CONECT O11 1 C31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 O1 C32 C34 H33 CONECT C34 4 C33 C48 C35 H34 CONECT C48 4 C34 1H48 2H48 3H48 CONECT C35 4 C34 C36 1H35 2H35 CONECT C36 4 C35 C37 C41 H36 CONECT C37 4 C36 C38 1H37 2H37 CONECT C38 4 C37 O12 C39 H38 CONECT O12 2 C38 C51 CONECT C51 4 O12 1H51 2H51 3H51 CONECT C39 4 C38 O13 C40 H39 CONECT O13 2 C39 HO' CONECT C40 4 C39 C41 1H40 2H40 CONECT C41 4 C36 C40 1H41 2H41 CONECT C52 3 C53 C55 S1 CONECT C53 3 C52 C54 H53 CONECT C54 3 C49 C53 H54 CONECT C55 4 C52 1H55 2H55 3H55 CONECT S1 2 C49 C52 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO6 1 O6 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H15 1 C15 CONECT H53 1 C53 CONECT H54 1 C54 CONECT 1H55 1 C55 CONECT 2H55 1 C55 CONECT 3H55 1 C55 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 3H43 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 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H24 1 C24 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 1 C45 CONECT H26 1 C26 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT 3H50 1 C50 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 3H46 1 C46 CONECT H27 1 C27 CONECT HO1 1 O10 CONECT H29 1 C29 CONECT H30 1 C30 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 3H47 1 C47 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 3H48 1 C48 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT H38 1 C38 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 3H51 1 C51 CONECT H39 1 C39 CONECT HO' 1 O13 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 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 O4B O5A C2A 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 O5A C6A H5A CONECT C6A 4 C5A O6A 1H6A 2H6A 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 O4H O5B C2B 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 C6B H5B CONECT C6B 4 C5B O6B 1H6B 2H6B 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 O5C O4G C2C H1C CONECT C2C 4 C1C O2C C3C H2C CONECT C3C 4 C2C O3C C4C H3C CONECT C4C 4 C3C C5C N4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C 1H6C 2H6C 3H6C 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 C6H C2H 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 1H7H 2H7H 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 O4G C5G H4G CONECT C5G 4 C4G O5G C6G H5G CONECT C6G 4 C5G O6G 1H6G 2H6G 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 1H6C 1 C6C CONECT 2H6C 1 C6C CONECT 3H6C 1 C6C CONECT H5C 1 C5C CONECT H1C 1 C1C CONECT H4G 1 C4G CONECT H3G 1 C3G CONECT H1 1 O3G CONECT H2G 1 C2G CONECT H2 1 O2G CONECT H1G 1 C1G CONECT H3 1 O1G CONECT H5G 1 C5G CONECT 1H6G 1 C6G CONECT 2H6G 1 C6G CONECT H6G 1 O6G CONECT H2C 1 C2C CONECT H4 1 O2C CONECT H3C 1 C3C CONECT H5 1 O3C CONECT H4C 1 C4C CONECT H6 1 N4C CONECT H1H 1 C1H CONECT H6H 1 C6H CONECT 1H7H 1 C7H CONECT 2H7H 1 C7H CONECT H7H 1 O7H CONECT H4H 1 C4H CONECT H1B 1 C1B CONECT H5B 1 C5B CONECT 1H6B 1 C6B CONECT 2H6B 1 C6B CONECT H6B 1 O6B CONECT H4B 1 C4B CONECT H1A 1 C1A CONECT H5A 1 C5A CONECT 1H6A 1 C6A CONECT 2H6A 1 C6A CONECT H6A 1 O6A CONECT H4A 1 C4A CONECT H7 1 O4A CONECT H3A 1 C3A CONECT H8 1 O3A CONECT H2A 1 C2A CONECT H9 1 O2A CONECT H3B 1 C3B CONECT H10 1 O3B CONECT H2B 1 C2B CONECT H11 1 O2B CONECT H3H 1 C3H CONECT H12 1 O3H CONECT H2H 1 C2H CONECT H13 1 O2H END HET ARE 108 HETSYN ARE 4-O-(4,6-DIDEOXY-4-{[4-[(4-O- HETSYN 2 ARE HEXOPYRANOSYLHEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3- HETSYN 3 ARE (HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}HEXOPYRANOSYL) HETSYN 4 ARE HEXOPYRANOSE HETNAM ARE ACARBOSE DERIVED PENTASACCHARIDE FORMUL ARE C31 H53 N1 O23 RESIDUE ARG 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 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG NE 1HD 2HD CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ 1HH1 2HH1 CONECT NH2 3 CZ 1HH2 2HH2 CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT HE 1 NE CONECT 1HH1 1 NH1 CONECT 2HH1 1 NH1 CONECT 1HH2 1 NH2 CONECT 2HH2 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 1HC 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 1H13 2H13 CONECT C14 4 N12 C13 C17 1HC4 CONECT C17 4 C14 1H17 2H17 3H17 CONECT C25 4 N7 1H25 2H25 3H25 CONECT C32 3 C8 C38 C42 CONECT C33 4 C9 O34 1H33 2H33 CONECT O34 2 C33 3HO4 CONECT C38 3 C32 C39 3HC8 CONECT C39 3 C38 C40 3HC9 CONECT C40 3 C39 C41 4HC0 CONECT C41 3 C40 C42 4HC1 CONECT C42 3 C32 C41 4HC2 CONECT 1HC 1 C1 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1HC4 1 C14 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 3HC8 1 C38 CONECT 4HC2 1 C42 CONECT 3HO4 1 O34 CONECT 3HC9 1 C39 CONECT 4HC0 1 C40 CONECT 4HC1 1 C41 END HET ARH 42 HETSYN ARH ARH019 HETNAM ARH 3-(HYDROXYMETHYL)-1-METHYL-5-(2-METHYLAZIRIDIN-1-YL)- HETNAM 2 ARH 2-PHENYL-1H-INDOLE-4,7-DIONE FORMUL ARH C19 H18 N2 O3 RESIDUE ARI 26 CONECT OGL 2 C1 HOG CONECT C1 4 OGL H1 C2 O1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CO4 CONECT CME 4 CO4 1H4 2H4 3H4 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 1H6 2H6 3H6 CONECT HOG 1 OGL CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT 1H4 1 CME CONECT 2H4 1 CME CONECT 3H4 1 CME CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 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 1H16 2H16 3H16 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 1H7 2H7 3H7 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 1H11 2H11 3H11 CONECT C15 4 C10 1H15 2H15 3H15 CONECT C19 4 C10 1H19 2H19 3H19 CONECT C23 4 C5 C24 C28 C32 CONECT C24 4 C23 1H24 2H24 3H24 CONECT C28 4 C23 1H28 2H28 3H28 CONECT C32 4 C23 1H32 2H32 3H32 CONECT C14 3 C9 C12 H14 CONECT C12 3 C14 O2 O3 CONECT O2 2 C12 HO2 CONECT O3 1 C12 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT H13 1 C13 CONECT H8 1 C8 CONECT H44 1 C44 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H2 1 C2 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 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 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG NE 1HD 2HD CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HN1 CONECT NH2 3 CZ 1HN2 2HN2 CONECT C 3 CA CM O CONECT O 1 C CONECT CM 4 C 1HM 2HM 3HM CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT HNE 1 NE CONECT HN1 1 NH1 CONECT 1HN2 1 NH2 CONECT 2HN2 1 NH2 CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM END HET ARM 28 HETNAM ARM DEOXY-METHYL-ARGININE FORMUL ARM C7 H16 N4 O1 RESIDUE ARN 16 CONECT N 2 C1 1HN CONECT C1 3 N C2 1H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 CA 1H3 2H3 CONECT CA 4 C3 C 1HCA 2HCA CONECT C 3 CA O 1HC CONECT O 1 C CONECT 1HN 1 N CONECT 1H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1HCA 1 CA CONECT 2HCA 1 CA CONECT 1HC 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 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG OH CONECT OH 2 CG HOH CONECT CD 4 CG NE 1HD 2HD CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ 1HH1 2HH1 CONECT NH2 3 CZ 1HH2 2HH2 CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT HE 1 NE CONECT 1HH1 1 NH1 CONECT 2HH1 1 NH1 CONECT 1HH2 1 NH2 CONECT 2HH2 1 NH2 CONECT HXT 1 OXT CONECT HOH 1 OH 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 2H7 1H7 CONECT C8 4 C7 O1 C9 H8 CONECT O1 2 C8 H1 CONECT C9 4 C8 3H9 2H9 1H9 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 1H1C CONECT N5 3 C2 2H5 1H5 CONECT N4 3 C7 C4 C6 CONECT N3 2 C3 C6 CONECT C6 3 N4 N3 H6 CONECT N1 2 C4 C1 CONECT 2H7 1 C7 CONECT 1H7 1 C7 CONECT 2H5 1 N5 CONECT 1H5 1 N5 CONECT H8 1 C8 CONECT H1 1 O1 CONECT 3H9 1 C9 CONECT 2H9 1 C9 CONECT 1H9 1 C9 CONECT 1H1C 1 C1 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 C4 C2 C3 O4 CONECT C2 4 C1 1H2 2H2 3H2 CONECT C3 4 C1 1H3 2H3 3H3 CONECT C4 4 C1 1H4 2H4 3H4 CONECT O4 2 C1 C30 CONECT C30 3 O4 N1 O3 CONECT O3 1 C30 CONECT N1 3 C30 C5 HN1 CONECT C5 4 N1 C6 C13 H5 CONECT C6 4 C5 C7 1H6 2H6 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 C14 O1 H13 CONECT O1 2 C13 HO1 CONECT C14 4 C13 N2 1H14 2H14 CONECT N2 4 C14 C15 N3 C22 CONECT C22 4 N2 1H22 2H22 3H22 CONECT C15 4 N2 C16 1H15 2H15 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 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 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H15 1 C15 CONECT 2H15 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- HETNAM 2 ARQ ETHYL-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 C7 C10 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 1H12 2H12 CONECT C13 4 C12 N2 1H13 2H13 CONECT N2 3 C13 C14 HN2 CONECT C14 4 N2 C15 1H14 2H14 CONECT C15 3 C14 C16 C20 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 HN3 1 N3 CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT HN2 1 N2 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET ARR 45 HETSYN ARR N-(4-(2-((3-CHLOROPHENYLMETHYL)AMINO)ETHYL)PHENYL)-2- HETSYN 2 ARR THIOPHECARBOXAMIDINE HETNAM ARR N-(4-{2-[(3-CHLOROBENZYL)AMINO]ETHYL}PHENYL)THIOPHENE- HETNAM 2 ARR 2-CARBOXIMIDAMIDE FORMUL ARR C20 H20 N3 CL1 S1 RESIDUE ARS 1 CONECT AS 0 END HET ARS 1 HETNAM ARS ARSENIC FORMUL ARS AS1 RESIDUE ART 5 CONECT AS 4 O1 O2 O3 O4 CONECT O1 1AS CONECT O2 1AS CONECT O3 1AS CONECT O4 1AS END HET ART 5 HETNAM ART ARSENATE FORMUL ART O4 AS1 3- RESIDUE ARV 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 CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG NE 1HD 2HD CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ 2HH1 CONECT NH2 4 CZ 1HH2 2HH2 C1 CONECT OXT 2 C HXT CONECT C1 4 NH2 C2 1HC1 2HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 1HC3 2HC3 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT HE 1 NE CONECT 2HH1 1 NH1 CONECT 1HH2 1 NH2 CONECT 2HH2 1 NH2 CONECT HXT 1 OXT CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT HC2 1 C2 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 END HET ARV 34 HETNAM ARV 5-N-ALLYL-ARGININE FORMUL ARV C9 H19 N4 O2 RESIDUE ARW 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 O2 C3 HA CONECT C3 4 C2 O3 C4 H3 CONECT C4 4 C3 O4 C5 H4 CONECT C5 4 C4 O5 1H5C 2H5C 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 1HMC 2HMC 3HMC CONECT H2 1 O2 CONECT HA 1 C2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT 1HMC 1 CM CONECT 2HMC 1 CM CONECT 3HMC 1 CM CONECT HB 1 O3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 END HET ARW 23 HETNAM ARW METHYL BETA-D-ARABINOPYRANOSIDE FORMUL ARW C6 H12 O5 RESIDUE ARY 119 CONECT C50 4 C48 1H50 2H50 C51 CONECT C51 4 C50 1H51 2H51 C52 CONECT C52 4 C51 1H52 2H52 C53 CONECT C53 4 C52 1H53 2H53 C54 CONECT C54 4 C53 1H54 2H54 C55 CONECT C55 4 C54 1H55 2H55 C56 CONECT C56 4 C55 1H56 2H56 C57 CONECT C57 4 C56 H57 C58 C59 CONECT C58 4 C57 1H58 2H58 3H58 CONECT C59 4 C57 1H59 2H59 3H59 CONECT C48 4 C50 C46 1H48 2H48 CONECT C46 3 C48 N1 O47 CONECT O47 1 C46 CONECT N1 3 C46 C2 C49 CONECT C49 4 N1 1H49 2H49 3H49 CONECT C2 4 N1 C5 H2 C3 CONECT C3 4 C2 1H3 2H3 O4 CONECT O4 2 C3 HO4 CONECT C5 3 C2 N7 O6 CONECT O6 1 C5 CONECT N7 3 C5 C8 HN7 CONECT C8 4 N7 C10 H8 C9 CONECT C9 4 C8 1H9 2H9 3H9 CONECT C10 3 C8 N12 O11 CONECT O11 1 C10 CONECT N12 3 C10 C13 H12 CONECT C13 4 N12 C14 1H13 2H13 CONECT C14 3 C13 N16 O15 CONECT O15 1 C14 CONECT N16 3 C14 C18 C17 CONECT C17 4 N16 1H17 2H17 3H17 CONECT C18 4 N16 C26 H18 C19 CONECT C26 3 C18 N28 O27 CONECT O27 1 C26 CONECT N28 3 C26 C29 H28 CONECT C29 4 N28 C31 H29 C30 CONECT C30 4 C29 1H30 2H30 3H30 CONECT C31 3 C29 N33 O32 CONECT O32 1 C31 CONECT N33 3 C31 C34 H33 CONECT C34 4 N33 C43 H34 C35 CONECT C43 3 C34 O45 O44 CONECT O45 2 C43 H45 CONECT O44 1 C43 CONECT C35 4 C34 C36 1H35 2H35 CONECT C36 3 C35 C38 C37 CONECT C38 3 C36 C40 H38 CONECT C37 3 C36 H37 C39 CONECT C39 3 C37 H39 C41 CONECT C41 3 C39 C40 O42 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 H45 1 O45 CONECT H34 1 C34 CONECT H33 1 N33 CONECT H29 1 C29 CONECT H28 1 N28 CONECT H18 1 C18 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H12 1 N12 CONECT H8 1 C8 CONECT HN7 1 N7 CONECT H2 1 C2 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 1H54 1 C54 CONECT 2H54 1 C54 CONECT 1H55 1 C55 CONECT 2H55 1 C55 CONECT 1H56 1 C56 CONECT 2H56 1 C56 CONECT H57 1 C57 CONECT 1H58 1 C58 CONECT 2H58 1 C58 CONECT 3H58 1 C58 CONECT 1H59 1 C59 CONECT 2H59 1 C59 CONECT 3H59 1 C59 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 3H49 1 C49 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT HO4 1 O4 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT H20 1 C20 CONECT H25 1 O25 CONECT H23 1 C23 CONECT H21 1 C21 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H39 1 C39 CONECT H42 1 O42 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 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, HETSYN 3 ARY 11-DIOXO-9,12-DIAZATRICYCLO[13.3.1.1~2,6~]ICOSA-1(19), HETSYN 4 ARY 2(20),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 O1P S2P O3P O5* CONECT O1P 2 P 1HOP CONECT S2P 1 P CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 1H2* 2H2* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 1HOP 1 O1P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 END HET AS 36 HETNAM AS 2-DEOXY-ADENOSINE -5'-THIO-MONOPHOSPHATE FORMUL AS C10 H14 N5 O5 P1 S1 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 1HN4 2HN4 CONECT C3 4 C4 C2 1H3 2H3 CONECT C2 4 C3 C1 1H2 2H2 CONECT C1 4 C2 N2 1H1 2H1 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 1HB 2HB CONECT CD 3 CB OD1 OD2 CONECT OD1 1 CD CONECT OD2 2 CD HO2 CONECT HO 1 O52 CONECT H4 1 C4 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN1 1 N1 CONECT HA 1 CA CONECT HO1 1 OG1 CONECT 1HB 1 CB CONECT 2HB 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 CA OXT CONECT OXT 1 C CONECT CA 4 C CB HA N CONECT N 4 CA 1HN 2HN 3HN CONECT CB 4 CA CG 1HB 2HB CONECT CG 3 CB HG OD2 CONECT OD2 1 CG CONECT HG 1 CG CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 3HN 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 C2 C20 C H1 CONECT C5 4 C C4 1H5 2H5 CONECT C6 3 C H6 O1 CONECT C7 4 C15 C12 C8 C3 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 O2 CONECT C15 4 C7 1H15 2H15 3H15 CONECT C16 4 C20 C17 1H16 2H16 CONECT C17 4 C16 C18 C H17 CONECT C18 3 C17 O3 C19 CONECT C19 4 C18 O4 1H19 2H19 CONECT C20 4 C1 C16 1H20 2H20 CONECT C 4 C1 C5 C6 C17 CONECT C2 4 C1 C14 C3 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 1H11 2H11 CONECT C12 4 C7 C11 1H12 2H12 CONECT C13 4 C8 C14 1H13 2H13 CONECT C14 4 C2 C13 1H14 2H14 CONECT O3 1 C18 CONECT O4 2 C19 HO4 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H9 1 C9 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H2 1 C2 CONECT H1 1 C1 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT HO4 1 O4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HO 1 O 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 ASA 15 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O HXT CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HD2 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD2 1 OD2 CONECT HXT 1 C END HET ASA 15 HETNAM ASA ASPARTIC ALDEHYDE FORMUL ASA C4 H7 N1 O3 RESIDUE ASB 22 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HCA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB CONECT CG 3 CB OD1 OD2 CONECT OD1 2 CG C2 CONECT OD2 1 CG CONECT C2 4 OD1 C1 1HC2 2HC2 CONECT C1 3 C2 O1 O2 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HCA 1 CA CONECT H 1 N CONECT HN2 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT HO1 1 O1 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 1H6 2H6 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 1H6 1 C6 CONECT 2H6 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 1H1 2H1 CONECT C10 4 C1 C19 C5 C9 CONECT C11 4 C12 C9 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C13 C15 C8 H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 3 C13 C16 O2 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C19 4 C10 1H19 2H19 3H19 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C10 C4 C6 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C14 C7 C9 H8 CONECT C9 4 C10 C11 C8 H9 CONECT O1 1 C3 CONECT O2 1 C17 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H14 1 C14 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H9 1 C9 CONECT H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H4 1 C4 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 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 1H11 2H11 CONECT C12 4 C11 N13 1H12 2H12 CONECT N13 3 C12 C14 HN3 CONECT C14 3 N13 C15 O16 CONECT C15 4 C14 1H15 2H15 3H15 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 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT HN3 1 N13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 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 HN 1 N CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H8C 1 C8 CONECT HO1 1 O1 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 HN2 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 1H2 2H2 CONECT C 3 C2 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1H2 1 C2 CONECT 2H2 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 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HOD CONECT C 3 CA O CM CONECT O 1 C CONECT CM 4 C 1HM 2HM 3HM CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HOD 1 OD2 CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 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 HN2 CONECT CA 4 N C CB HCA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB CONECT CG 3 CB OD1 OD2 CONECT OD1 2 CG C2 CONECT OD2 1 CG CONECT C3 4 C2 1HC3 2HC3 3HC3 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 HXT 1 OXT CONECT HCA 1 CA CONECT H 1 N CONECT HN2 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HC2 1 C2 CONECT HO1 1 O1 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 3HC3 1 C3 END HET ASL 25 HETNAM ASL ASPARTIC ACID-4-CARBOXYETHYL ESTER FORMUL ASL C7 H11 N1 O6 RESIDUE ASM 23 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG 1HD2 2HD2 CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HD2 1 ND2 CONECT 2HD2 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 1H1 2H1 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 1H6 2H6 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 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 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB 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 HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB 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 2HOP CONECT O3P 2 P 3HOP CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HXT 1 OXT CONECT 2HOP 1 O2P CONECT 3HOP 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 1AS CONECT O2 2AS HO2 CONECT O3 2AS HO3 CONECT C1 3AS 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 1H7 2H7 CONECT 1H7 1 N7 CONECT 2H7 1 N7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 END HET ASR 19 HETNAM ASR 4-AMINOPHENYLARSONIC ACID FORMUL ASR C6 H8 N1 O3 AS1 RESIDUE AST 4 CONECT AS 3 O1 O2 O3 CONECT O1 1AS CONECT O2 1AS CONECT O3 1AS END HET AST 4 HETNAM AST ARSENITE FORMUL AST O3 AS1 3- RESIDUE ASU 24 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT S4* 2 C4* C1* CONECT O1* 2 C1* 1HO* CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 3HO* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT 3HO* 1 O3* CONECT 1HO* 1 O1* 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 1H3C 2H3C CONECT C4 4 C3 C7 1H4C 2H4C CONECT C7 4 C4 C10 1H7C 2H7C 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 1H14 2H14 CONECT O15 1 C10 CONECT C16 4 C12 S17 1H16 2H16 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 1H32 CONECT C33 3 C32 1H33 2H33 CONECT O42 1 C31 CONECT O43 2 C31 H43 CONECT H2 1 C2 CONECT H20 1 O20 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 1H14 1 N14 CONECT 2H14 1 N14 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT H11 1 N11 CONECT H12 1 C12 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H29 1 N29 CONECT H30 1 C30 CONECT 1H32 1 C32 CONECT H43 1 O43 CONECT 1H33 1 C33 CONECT H17 1 S17 CONECT 2H33 1 C33 END HET ASV 44 HETNAM ASV DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-D-VINYLGLYCINE FORMUL ASV C13 H21 N3 O6 S1 RESIDUE ASX 8 CONECT N 1 CA CONECT CA 3 N C CB CONECT C 2 CA O CONECT O 1 C CONECT CB 2 CA CG CONECT CG 3 CB AD1 AD2 CONECT AD1 1 CG CONECT AD2 1 CG END HET ASX 8 HETNAM ASX ASP/ASN AMBIGUOUS FORMUL ASX C4 H15/2 N3/2 O7/2 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 H1 1 O CONECT H2 1 N CONECT H3 1 N CONECT H4 1 C1 CONECT H5 1 C CONECT H6 1 C CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 O5 CONECT H10 1 O6 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 END HET AT1 40 HETNAM AT1 2-AMINO-3-(5-TERT-BUTYL-3-(PHOSPHONOMETHOXY)-4- HETNAM 2 AT1 ISOXAZOLYL)PROPIONIC ACID FORMUL AT1 C11 H19 N2 O7 P1 RESIDUE AT3 27 CONECT N1 4 C2 C8 C9 C10 CONECT C2 4 N1 C3 1H2C 2H2C CONECT C3 4 C2 S24 1H3C 2H3C CONECT C5 4 O7 C6 S24 H5 CONECT O7 1 C5 CONECT C6 4 C5 1H6C 2H6C 3H6C CONECT C8 4 N1 1H8C 2H8C 3H8C CONECT C9 4 N1 1H9C 2H9C 3H9C CONECT C10 4 N1 1H10 2H10 3H10 CONECT S24 2 C3 C5 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 3H8C 1 C8 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 3H9C 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT H5 1 C5 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 3H6C 1 C6 END HET AT3 27 HETSYN AT3 2-{[(1S)-1-HYDROXYETHYL]THIO}-N,N,N- HETSYN 2 AT3 TRIMETHYLETHANAMINIUM HETNAM AT3 ACETYLTHIOCHOLINE FORMUL AT3 C7 H17 N1 O1 S1 RESIDUE AT5 44 CONECT O5 1 C7 CONECT C7 3 O5 C6 C8 CONECT C8 4 C7 H8 C10 C11 CONECT C11 4 C8 1H11 2H11 C12 CONECT C12 4 C11 H12 C17 C13 CONECT C17 4 C12 1H17 2H17 3H17 CONECT C13 4 C12 H13 CL12 C14 CONECT CL12 1 C13 CONECT C14 4 C13 1H14 2H14 CL16 CONECT CL16 1 C14 CONECT C10 4 C8 1H10 2H10 3H10 CONECT C6 3 C7 C1 C5 CONECT C5 3 C6 O4 N4 CONECT N4 3 C5 HN4 C3 CONECT C3 3 N4 O3 C2 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 1HM2 2HM2 3HM2 CONECT O3 2 C3 CM3 CONECT CM3 4 O3 1HM3 2HM3 3HM3 CONECT O4 1 C5 CONECT HO1 1 O1 CONECT HN4 1 N4 CONECT 1HM3 1 CM3 CONECT 2HM3 1 CM3 CONECT 3HM3 1 CM3 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H12 1 C12 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 END HET AT5 44 HETSYN AT5 ATPENIN A5; AA5 HETNAM AT5 3-[(2S,4S,5R)-5,6-DICHLORO-2,4-DIMETHYL-1-OXOHEXYL]-4- HETNAM 2 AT5 HYDROXY-5,6-DIMETHOXY-2(1H)-PYRIDINONE FORMUL AT5 C15 H21 N1 O5 CL2 RESIDUE ATA 63 CONECT N' 3 CA' 1HN' 2HN' CONECT CA' 4 N' CB' CC' HA' CONECT CB' 4 CA' CG' 1HB' 2HB' CONECT CG' 4 CB' C' 1HG' 2HG' CONECT CC' 3 CA' O1' O2' CONECT O1' 1 CC' CONECT O2' 2 CC' 2HO' 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 N" CONECT O 1 C CONECT CB 4 CA SG 1HB 2HB CONECT SG 2 C2 CB CONECT N7 3 C4 C8 H7 CONECT N11 3 C6 C12 H11 CONECT C12 4 N11 C13 1H12 2H12 CONECT C13 4 C12 1H13 2H13 3H13 CONECT C8 4 N7 C9 C10 H8 CONECT C9 4 C8 1H9 2H9 3H9 CONECT C10 4 C8 1H10 2H10 3H10 CONECT N" 3 C CA" HN" CONECT CA" 4 N" C" 1HA" 2HA" CONECT C" 3 CA" O" OT" CONECT O" 1 C" CONECT OT" 2 C" HO" CONECT 1HN' 1 N' CONECT 2HN' 1 N' CONECT HA' 1 CA' CONECT 1HB' 1 CB' CONECT 2HB' 1 CB' CONECT 1HG' 1 CG' CONECT 2HG' 1 CG' CONECT 2HO' 1 O2' CONECT HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT H7 1 N7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT H11 1 N11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT HN" 1 N" CONECT 1HA" 1 CA" CONECT 2HA" 1 CA" 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 1HN2 2HN2 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 1H42 2H42 3H42 CONECT C43 4 N4 1H43 2H43 3H43 CONECT C41 4 C4 C5 C1C H41 CONECT C5 4 C41 C51 1H5 2H5 CONECT C51 4 C5 C6 C1B H51 CONECT C6 4 C51 C61 1H6 2H6 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 1HOC CONECT N9 3 C9 C91 HN9 CONECT C91 3 N9 O91 C92 CONECT O91 1 C91 CONECT C92 4 C91 N92 1H92 2H92 CONECT N92 3 C92 C93 C94 CONECT C93 4 N92 1H93 2H93 3H93 CONECT C94 4 N92 1H94 2H94 3H94 CONECT 1HN2 1 N21 CONECT 2HN2 1 N21 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 3H43 1 C43 CONECT H41 1 C41 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H51 1 C51 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 O10 CONECT HO2 1 O12 CONECT 1HOC 1 O1C CONECT HN9 1 N9 CONECT 1H92 1 C92 CONECT 2H92 1 C92 CONECT 1H93 1 C93 CONECT 2H93 1 C93 CONECT 3H93 1 C93 CONECT 1H94 1 C94 CONECT 2H94 1 C94 CONECT 3H94 1 C94 END HET ATC 67 HETNAM ATC 9-(N,N-DIMETHYLGLYCYLAMIDO)-6-DEOXY-6-DEMETHYL- HETNAM 2 ATC TETRACYCLINE FORMUL ATC C25 H30 N4 O8 RESIDUE ATD 36 CONECT P 4 O1P O2P O3P O3* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 C5* 5HO* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 1H2* 2H2* CONECT C1* 4 O4* C2* N1 H1* CONECT N1 3 C1* C6 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT C5 3 C4 C6 C5M CONECT C5M 4 C5 1H5M 2H5M 3H5M CONECT C6 3 N1 C5 H6 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 5HO* 1 O5* CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H6 1 C6 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT H3 1 N3 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 1H2 2H2 CONECT C1 4 C2 C10 1H1 2H1 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C10 4 C1 C5 C19 C9 CONECT C19 4 C10 1H19 2H19 3H19 CONECT C9 4 C10 C11 C8 H9 CONECT C11 4 C9 C12 1H11 2H11 CONECT C8 4 C9 C7 C14 H8 CONECT C7 4 C6 C8 1H7 2H7 CONECT C14 4 C8 C15 C13 H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C13 4 C14 C12 C18 C17 CONECT C12 4 C11 C13 1H12 2H12 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C17 3 C13 C16 H17 CONECT C16 3 C15 C17 H16 CONECT HO1 1 O1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 END HET ATE 50 HETNAM ATE 16,17-ANDROSTENE-3-OL FORMUL ATE C19 H30 O1 RESIDUE ATF 49 CONECT PG 4 C3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG 2HOG CONECT O3G 2 PG 3HOG CONECT PB 4 O1B O2B C3B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB 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 2HOA CONECT O3A 2 PB PA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOG 1 O2G CONECT 3HOG 1 O3G CONECT 2HOB 1 O2B CONECT 2HOA 1 O2A CONECT 1H5* 1 C5* CONECT 2H5* 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 H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 END HET ATF 49 HETNAM ATF PHOSPHODIFLUOROMETHYLPHOSPHONIC ACID-ADENYLATE ESTER FORMUL ATF C11 H16 N5 O12 F2 P3 RESIDUE ATG 47 CONECT PG 4 O3B O1G O2G S3G CONECT O1G 1 PG CONECT O2G 2 PG 2HOG CONECT S3G 2 PG 3HSG CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PB PA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* O2* 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 1HN6 2HN6 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 C8 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 2HOG 1 O2G CONECT 3HSG 1 S3G 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 1HN1 2HN1 CONECT C2 4 N1 C5 C3 H2 CONECT C3 4 C2 O4 C9 H3 CONECT O4 2 C3 HO4 CONECT C5 4 C2 C6 1H5 2H5 CONECT C6 4 C5 C7 C8 H6 CONECT C7 4 C6 1H7 2H7 3H7 CONECT C8 4 C6 1H8 2H8 3H8 CONECT C9 3 C3 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 H11 CONECT C12 4 N11 C15 C13 H12 CONECT C13 3 C12 O14 N18 CONECT O14 1 C13 CONECT C15 4 C12 C16 C17 H15 CONECT C16 4 C15 1H16 2H16 3H16 CONECT C17 4 C15 1H17 2H17 3H17 CONECT N18 3 C13 C19 H18 CONECT C19 4 N18 C22 C20 H19 CONECT C20 3 C19 O21 N25 CONECT O21 1 C20 CONECT C22 4 C19 C23 C24 H22 CONECT C23 4 C22 1H23 2H23 3H23 CONECT C24 4 C22 1H24 2H24 3H24 CONECT N25 3 C20 C26 H25 CONECT C26 4 N25 C29 C27 H26 CONECT C27 3 C26 O28 O33 CONECT O28 1 C27 CONECT C29 4 C26 C30 1H29 2H29 CONECT C30 3 C29 O31 O32 CONECT O31 2 C30 H31 CONECT O32 1 C30 CONECT O33 2 C27 H33 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H2 1 C2 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT H18 1 N18 CONECT H19 1 C19 CONECT H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT H25 1 N25 CONECT H26 1 C26 CONECT 1H29 1 C29 CONECT 2H29 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) HETNAM 2 ATI VALYLVALYLASPARTIC ACID FORMUL ATI C21 H38 N4 O8 RESIDUE ATJ 12 CONECT P 3 OA1 O1 O2B CONECT OA1 2 P 1H1A CONECT O1 1 P CONECT O2B 2 P C2B CONECT C2B 4 O2B C1B 1H2B 2H2B CONECT C1B 4 C2B 1H1B 2H1B 3H1B CONECT 1H2B 1 C2B CONECT 2H2B 1 C2B CONECT 1H1B 1 C1B CONECT 2H1B 1 C1B CONECT 3H1B 1 C1B CONECT 1H1A 1 OA1 END HET ATJ 12 HETNAM ATJ ETHYL HYDROGEN PHOSPHONATE FORMUL ATJ C2 H6 O3 P1 RESIDUE ATL 38 CONECT O1P 1 P CONECT P 4 O1P O2P O5* OXT CONECT O2P 2 P HO2P CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 2H5* 1H5* 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* 1H2* CONECT O2* 2 C2* C6* CONECT C1* 4 O4* C2* N1 H1* CONECT C6* 4 C4* O2* 1H9* 2H9* 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 1H5M 2H5M 3H5M CONECT C6 3 N1 C5 H6 CONECT OXT 2 P HXT CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H1* 1 C1* CONECT H6 1 C6 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT H3 1 N3 CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 1H9* 1 C6* CONECT 2H9* 1 C6* CONECT HA 1 O3* CONECT HXT 1 OXT CONECT HO2P 1 O2P END HET ATL 38 HETNAM ATL [(1S,3R,4S,7R)-7-HYDROXY-3-(THYMIN-1-YL)-2,5- HETNAM 2 ATL DIOXABICYCLO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN HETNAM 3 ATL PHOSPHATE FORMUL ATL C11 H15 N2 O9 P1 RESIDUE ATM 37 CONECT P 4 O5* O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* O4* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* N3* H3* CONECT N3* 2 C3* N4* CONECT N4* 2 N3* N5* CONECT N5* 1 N4* CONECT C2* 4 C3* C1* 1H2* 2H2* 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 C5A CONECT C5A 4 C5 1H5 2H5 3H5 CONECT C6 3 N1 C5 H6 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT HN3 1 N3 CONECT 1H5 1 C5A CONECT 2H5 1 C5A CONECT 3H5 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 CA CG 1HB 2HB 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 1HN 2HN CONECT CA 4 C1 CB N HA CONECT N1 3 C CD CA1 CONECT CA1 4 N1 CB1 C2 HA1 CONECT C2 3 CA1 O2 N2 CONECT O2 1 C2 CONECT CB1 4 CA1 CG1 1HB1 2HB1 CONECT CG1 4 CB1 CD 1HG1 2HG1 CONECT CD 4 N1 CG1 1HD 2HD CONECT N2 3 C2 CA2 CD3 CONECT CA2 4 N2 C3 CB2 HA2 CONECT C3 3 CA2 N3 O3 CONECT O3 1 C3 CONECT CB2 4 CA2 CG2 1HB2 2HB2 CONECT CG2 4 CB2 CD3 1HG2 2HG2 CONECT CD3 4 N2 CG2 1HD3 2HD3 CONECT N3 3 C3 CA3 HN3 CONECT CA3 4 N3 CB3 C4 HA3 CONECT C4 3 CA3 O4 N4 CONECT O4 1 C4 CONECT CB3 4 CA3 1HB3 2HB3 3HB3 CONECT N4 3 C4 1HN4 2HN4 CONECT HZ 1 CZ CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT HC1 1 C1 CONECT HO1 1 O1 CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT HA1 1 CA1 CONECT HA2 1 CA2 CONECT 1HD3 1 CD3 CONECT 2HD3 1 CD3 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT 1HB3 1 CB3 CONECT 2HB3 1 CB3 CONECT 3HB3 1 CB3 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 END HET ATN 66 HETSYN ATN APSTATIN HETNAM ATN N-[(2S,3R)-3-AMINO-2-HYDROXY-4-PHENYL-BUTANOYL]-L- HETNAM 2 ATN PROLYL-L-PROLYL-L-ALANINAMIDE FORMUL ATN C23 H33 N5 O5 RESIDUE ATO 10 CONECT C1 4 C2 3H1 2H1 1H1 CONECT C2 3 C1 C3 O4 CONECT C3 4 C2 CL 2H3 1H3 CONECT O4 1 C2 CONECT CL 1 C3 CONECT 3H1 1 C1 CONECT 2H1 1 C1 CONECT 1H1 1 C1 CONECT 2H3 1 C3 CONECT 1H3 1 C3 END HET ATO 10 HETNAM ATO CHLOROACETONE FORMUL ATO C3 H5 O1 CL1 RESIDUE ATP 47 CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG 2HOG CONECT O3G 2 PG 3HOG CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PB PA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOG 1 O2G CONECT 3HOG 1 O3G CONECT 2HOB 1 O2B CONECT 2HOA 1 O2A CONECT 1H5* 1 C5* CONECT 2H5* 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 H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 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 1H4 2H4 CONECT C5 4 N1 C4 1H5 2H5 CONECT N2 3 C2 1HN2 2HN2 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 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 2HOB CONECT O3B 2 PB 3HOB CONECT PA 4 O1A O2A O3A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PB PA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 2HOP CONECT O3P 2 P2* 3HOP 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 3HOB 1 O3B CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT H2* 1 C2* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT H1* 1 C1* CONECT H8 1 C8 CONECT 1HN6 1 N6 CONECT 2HN6 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 50 CONECT AS1 4 OG2 OG3 OG1 C3B CONECT OG2 2AS1 HO2 CONECT OG3 2AS1 HO3 CONECT OG1 2AS1 HO1 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' 1H5' 2H5' 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 1HN6 2HN6 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 4AS1 PB 1H3B 2H3B CONECT OB1 2 PB HB1 CONECT HB1 1 OB1 CONECT HO1 1 OG1 CONECT HO2 1 OG2 CONECT HO3 1 OG3 CONECT HOB 1 O11 CONECT 1H5' 1 C5' CONECT 2H5' 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 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H8 1 C8 CONECT 1H3B 1 C3B CONECT 2H3B 1 C3B CONECT H2 1 C2 END HET ATS 50 HETNAM ATS GAMMA-ARSONO-BETA, GAMMA-METHYLENEADENOSINE-5'- HETNAM 2 ATS DIPHOSPHATE FORMUL ATS C11 H19 N5 O12 AS1 P2 RESIDUE ATT 37 CONECT C1 4 C2 N1 C4 H1 CONECT C2 3 C1 O1 N2 CONECT C3 4 N2 1H3 2H3 3H3 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 1H4 2H4 CONECT C5 3 C10 C4 C6 CONECT C6 3 C7 C5 H6 CONECT H1 1 C1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT HN 1 N CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HS2 1 S2 CONECT H6 1 C6 END HET ATT 37 HETNAM ATT 2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YL)-UREIDO]-N- HETNAM 2 ATT METHYL-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 1HC3 2HC3 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 H19 1 C19 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H11 1 N11 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT HN1 1 N1 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H10 1 C10 END HET ATU 33 HETSYN ATU ALSTERPAULLONE HETNAM ATU 9-NITRO-5,12-DIHYDRO-7H-BENZO[2,3]AZEPINO[4,5-B]INDOL- HETNAM 2 ATU 6-ONE FORMUL ATU C16 H11 N3 O3 RESIDUE ATX 29 CONECT N 31HN 2HN CA CONECT CA 4 N HA C CB CONECT C 3 CA O C5 CONECT O 1 C CONECT CB 4 CA 1HB 2HB 3HB 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 1H7 2H7 3H7 CONECT C8 4 C6 1H8 2H8 3H8 CONECT C9 4 C6 1H9 2H9 3H9 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 3HB 1 CB 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) HETNAM 2 ATX PROPAN-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 2HPA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB 2HPB CONECT O3B 2 PB 3HPB CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 2H5* 1H5* 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 3HHR 2HHR 1HHR CONECT C2* 4 C3* C1* 2H2* 1H2* 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 3H5M 2H5M 1H5M CONECT C6 3 N1 C5 H6 CONECT 2H5* 1 C5* CONECT 1H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 3HHR 1 CHR CONECT 2HHR 1 CHR CONECT 1HHR 1 CHR CONECT 2H2* 1 C2* CONECT 1H2* 1 C2* CONECT H1* 1 C1* CONECT H3 1 N3 CONECT 3H5M 1 C5M CONECT 2H5M 1 C5M CONECT 1H5M 1 C5M CONECT H6 1 C6 CONECT 2HPA 1 O2A CONECT 2HPB 1 O2B CONECT 3HPB 1 O3B 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 1H9 2H9 3H9 CONECT C10 4 C8 1H10 2H10 3H10 CONECT N11 3 C6 C12 H11 CONECT C12 4 N11 C13 1H12 2H12 CONECT C13 4 C12 1H13 2H13 3H13 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT H11 1 N11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 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 N5 CL1 RESIDUE AU 1 CONECT AU 0 END HET AU 1 HETNAM AU GOLD ION FORMUL AU AU1 1+ RESIDUE AU3 1 CONECT AU 0 END HET AU3 1 HETNAM AU3 GOLD 3+ ION FORMUL AU3 AU1 3+ RESIDUE AUA 108 CONECT S1 2 C2 C99 CONECT C2 4 S1 C5 1H2 2H2 CONECT C5 4 C2 C8 1H5 2H5 CONECT C8 4 C5 C37 N10 H8 CONECT N10 3 C8 C12 H10 CONECT C12 3 N10 O13 C14 CONECT O13 1 C12 CONECT C14 4 C12 C24 N16 H14 CONECT N16 3 C14 C18 H16 CONECT C18 3 N16 C20 O19 CONECT O19 1 C18 CONECT C20 4 C18 1H20 2H20 3H20 CONECT C24 4 C14 C27 1H24 2H24 CONECT C27 4 C24 C29 C33 H27 CONECT C29 4 C27 1H29 2H29 3H29 CONECT C33 4 C27 1H33 2H33 3H33 CONECT C37 3 C8 N39 O38 CONECT O38 1 C37 CONECT N39 3 C37 C41 H39 CONECT C41 4 N39 C43 C92 H41 CONECT C43 4 C41 C47 O45 H43 CONECT O45 2 C43 H45 CONECT C47 4 C43 C55 C49 H47 CONECT C49 4 C47 C59 C51 H49 CONECT C51 4 C49 C54 1H51 2H51 CONECT C54 3 C51 O58 C55 CONECT C55 4 C47 C54 1H55 2H55 CONECT O58 1 C54 CONECT C59 3 C49 N61 O60 CONECT O60 1 C59 CONECT N61 3 C59 C63 H61 CONECT C63 4 N61 C75 C65 H63 CONECT C65 4 C63 C67 C71 H65 CONECT C67 4 C65 1H67 2H67 3H67 CONECT C71 4 C65 1H71 2H71 3H71 CONECT C75 3 C63 N77 O76 CONECT O76 1 C75 CONECT N77 3 C75 C79 H77 CONECT C79 4 N77 C82 1H79 2H79 CONECT C82 4 C79 C85 1H82 2H82 CONECT C85 4 C82 C88 1H85 2H85 CONECT C88 4 C85 1H88 2H88 3H88 CONECT C92 4 C41 C95 1H92 2H92 CONECT C95 4 C92 C97 C98 H95 CONECT C97 4 C95 1H97 2H97 3H97 CONECT C98 4 C95 1H98 2H98 3H98 CONECT C99 4 S1 1H99 2H99 3H99 CONECT 1H88 1 C88 CONECT 2H88 1 C88 CONECT 3H88 1 C88 CONECT 1H85 1 C85 CONECT 2H85 1 C85 CONECT 1H82 1 C82 CONECT 2H82 1 C82 CONECT 1H79 1 C79 CONECT 2H79 1 C79 CONECT H77 1 N77 CONECT H63 1 C63 CONECT H61 1 N61 CONECT H49 1 C49 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 1H55 1 C55 CONECT 2H55 1 C55 CONECT H47 1 C47 CONECT H43 1 C43 CONECT H45 1 O45 CONECT H41 1 C41 CONECT 1H92 1 C92 CONECT 2H92 1 C92 CONECT H95 1 C95 CONECT 1H97 1 C97 CONECT 2H97 1 C97 CONECT 3H97 1 C97 CONECT 1H98 1 C98 CONECT 2H98 1 C98 CONECT 3H98 1 C98 CONECT H39 1 N39 CONECT H8 1 C8 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H99 1 C99 CONECT 2H99 1 C99 CONECT 3H99 1 C99 CONECT H10 1 N10 CONECT H14 1 C14 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H27 1 C27 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT H16 1 N16 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT H65 1 C65 CONECT 1H67 1 C67 CONECT 2H67 1 C67 CONECT 3H67 1 C67 CONECT 1H71 1 C71 CONECT 2H71 1 C71 CONECT 3H71 1 C71 END HET AUA 108 HETNAM AUA (1R,2R)-2-{(1S,2S)-2-[(S)-2-((S)-2-ACETYLAMINO-4- HETNAM 2 AUA METHYL-PENTANOYLAMINO)-4-METHYLSULFANYL-BUTYRYLAMINO]- HETNAM 3 AUA 1-HYDROXY-4-METHYL-PENTYL}-4-OXO- HETNAM 4 AUA CYCLOPENTANECARBOXYLIC ACID ((S)-1-BUTYLCARBAMOYL-2- HETNAM 5 AUA METHYL-PROPYL)-AMIDE FORMUL AUA C34 H61 N5 O7 S1 RESIDUE AUC 5 CONECT AU 2 C1 C2 CONECT C1 2AU N1 CONECT N1 1 C1 CONECT C2 2AU N2 CONECT N2 1 C2 END HET AUC 5 HETNAM AUC GOLD (I) CYANIDE ION FORMUL AUC C2 N2 AU1 1- RESIDUE AUP 48 CONECT C1 3 C7 C6 C2 CONECT C2 3 C1 C3 C9 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C1 C5 1H6 2H6 CONECT C7 3 C1 P C36 CONECT P 3 C7 C27 C9 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 C29 C25 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 C40 C36 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 H24 1 C24 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 END HET AUP 48 HETNAM AUP 2-(2-PHENYL-3-PYRIDIN-2-YL-4,5,6,7-TETRAHYDRO-2H- HETNAM 2 AUP ISOPHOSPHINDOL-1-YL)PYRIDINE FORMUL AUP C24 H21 N2 P1 RESIDUE AUR 65 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 C3 1H2 2H2 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 C9 O4 H8 CONECT C20 4 C4 1H20 2H20 3H20 CONECT C21 4 C6 1H21 2H21 3H21 CONECT C24 4 C25 1H24 2H24 3H24 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 1H22 2H22 3H22 CONECT C23 4 O17 1H23 2H23 3H23 CONECT O15 2 C15 C19 CONECT O17 2 C17 C23 CONECT O19 1 C19 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 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 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 END HET AUR 65 HETNAM AUR AUROVERTIN B FORMUL AUR C25 H32 O8 RESIDUE AV2 43 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PB 3HOB CONECT PA 4 O1A O2A O3A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PB PA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN6 2HN6 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 1 V CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 3HOB 1 O3B CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H2* 1 C2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H2 1 C2 END HET AV2 43 HETNAM AV2 ADENOSINE-5'-DIPHOSPHATE-2',3'-VANADATE FORMUL AV2 C10 H13 N5 O12 P2 V1 RESIDUE AVC 38 CONECT O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1 V 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 1H6 2H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H2* 1 C2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT 1H6 1 N6 CONECT 2H6 1 N6 CONECT H2 1 C2 END HET AVC 38 HETNAM AVC ADENOSINE-5'-MONOPHOSPHATE-2',3'-VANADATE FORMUL AVC C10 H12 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 1HN1 2HN1 CONECT C3 4 C2 C4 1HC3 2HC3 CONECT C4 4 C3 O3 1HC4 2HC4 CONECT O3 2 C4 C5 CONECT C5 4 O3 C6 1HC5 2HC5 CONECT C6 4 C5 N2 1HC6 2HC6 CONECT N2 3 C6 1HN2 2HN2 CONECT HC2 1 C2 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HO1 1 O1 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 1H2A CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' 1H'5 2H'5 CONECT C4' 4 C5' O4' 1H'4 2H'4 CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 1H'1 2H'1 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 1HN2 2HN2 CONECT N1 3 C2 C6 1HN1 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 1HC8 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB 1H2B CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 2 PG 1H1G CONECT O2G 2 PG 1H2G CONECT O3G 1 PG CONECT 1H1G 1 O1G CONECT 1H2G 1 O2G CONECT 1H2B 1 O2B CONECT 1H2A 1 O2A CONECT 1H'5 1 C5' CONECT 2H'5 1 C5' CONECT 1H'4 1 C4' CONECT 2H'4 1 C4' CONECT 1H'1 1 C1' CONECT 2H'1 1 C1' CONECT 1HC8 1 C8 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1HN1 1 N1 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 C7 C3 C26 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 N5 1H4 2H4 CONECT N5 3 C4 C18 C6 CONECT C6 4 N5 C7 1H6 2H6 CONECT C7 4 C2 C6 1H7 2H7 CONECT C8 4 C24 N9 C12 H8 CONECT N9 3 C8 C10 C15 CONECT C10 4 N9 C13 C11 H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C8 C11 1H12 2H12 CONECT C13 4 C10 N14 1H13 2H13 CONECT N14 3 C13 1H14 2H14 CONECT C15 3 N9 O16 C17 CONECT O16 1 C15 CONECT C17 4 N1 C15 1H17 2H17 CONECT C18 3 N5 N23 C19 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 1H26 2H26 3H26 CONECT C27 3 C20 O29 O28 CONECT O28 2 C27 HO28 CONECT O29 1 C27 CONECT HN1 1 N1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 N14 CONECT 2H14 1 N14 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT HO28 1 O28 END HET AXD 58 HETNAM AXD 2-[4-({2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN- HETNAM 2 AXD 1-YL]-2-OXOETHYL}AMINO)-4-METHYLPIPERIDIN-1-YL] HETNAM 3 AXD ISONICOTINIC ACID FORMUL AXD C21 H29 N5 O3 RESIDUE AXF 76 CONECT C2 4 S1 C14 C4 H2 CONECT C4 4 C2 N6 C17 H4 CONECT S1 2 C2 C38 CONECT N6 3 C4 C8 HN6 CONECT C8 4 N6 C11 1H8 2H8 CONECT C11 4 C8 C14 1H11 2H11 CONECT C14 4 C2 C11 1H14 2H14 CONECT C17 3 C4 O76 N18 CONECT N18 3 C17 C20 H18 CONECT C20 4 N18 C72 C22 H20 CONECT C22 3 C20 O71 N23 CONECT N23 3 C22 C25 H23 CONECT C25 4 N23 C41 C27 H25 CONECT C27 4 C25 S30 1H27 2H27 CONECT S30 2 C27 C31 CONECT C31 4 S30 C34 1H31 2H31 CONECT C34 3 C31 C36 H34 CONECT C36 3 C34 C38 H36 CONECT C38 4 S1 C36 1H38 2H38 CONECT C41 4 C25 C45 O43 H41 CONECT O43 2 C41 H43 CONECT C45 4 C41 C48 1H45 2H45 CONECT C48 4 C45 C54 C50 H48 CONECT C50 4 C48 1H50 2H50 3H50 CONECT C54 3 C48 N56 O55 CONECT O55 1 C54 CONECT N56 3 C54 C58 H56 CONECT C58 4 N56 C61 1H58 2H58 CONECT C61 4 C58 C64 1H61 2H61 CONECT C64 4 C61 C67 1H64 2H64 CONECT C67 4 C64 1H67 2H67 3H67 CONECT O71 1 C22 CONECT C72 4 C20 1H72 2H72 3H72 CONECT O76 1 C17 CONECT 1H67 1 C67 CONECT 2H67 1 C67 CONECT 3H67 1 C67 CONECT 1H64 1 C64 CONECT 2H64 1 C64 CONECT 1H61 1 C61 CONECT 2H61 1 C61 CONECT 1H58 1 C58 CONECT 2H58 1 C58 CONECT H56 1 N56 CONECT H48 1 C48 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT 3H50 1 C50 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT H41 1 C41 CONECT H43 1 O43 CONECT H25 1 C25 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT H34 1 C34 CONECT H36 1 C36 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT H2 1 C2 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT HN6 1 N6 CONECT H4 1 C4 CONECT H18 1 N18 CONECT H20 1 C20 CONECT 1H72 1 C72 CONECT 2H72 1 C72 CONECT 3H72 1 C72 CONECT H23 1 N23 END HET AXF 76 HETNAM AXF (2R,4S)-N-BUTYL-4-HYDROXY-2-METHYL- 4-((E)-(4AS,12R, HETNAM 2 AXF 15S,17AS)-15-METHYL -14,17-DIOXO-2,3,4,4A,6,9,11,12, HETNAM 3 AXF 13, 14,15,16,17,17A-TETRADECAHYDRO-1H-5 ,10-DITHIA-1, HETNAM 4 AXF 13,16-TRIAZA-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 1H51 2H51 3H51 CONECT C52 4 C5 1H52 2H52 3H52 CONECT C6 4 C5 C61 N7 HC6 CONECT C61 3 C6 O62 O63 CONECT O62 2 C61 OH62 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 1H11 2H11 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 OH18 CONECT OH18 1 O18 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H10 1 C10 CONECT 1H11 1 N11 CONECT 2H11 1 N11 CONECT HN8 1 N8 CONECT HC2 1 C2 CONECT HC1 1 C1 CONECT HC3 1 C3 CONECT HN7 1 N7 CONECT HC6 1 C6 CONECT OH62 1 O62 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 3H51 1 C51 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT 3H52 1 C52 END HET AXL 46 HETNAM AXL 2-{1-[2-AMINO-2-(4-HYDROXY-PHENYL)-ACETYLAMINO]-2-OXO- HETNAM 2 AXL ETHYL}-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 1H3 2H3 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 1H9 2H9 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT N5 3 C5 C10 HN5 CONECT O1P 1 P1 CONECT O2P 2 P1 2HOP CONECT O3P 2 P1 3HOP 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 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT HN5 1 N5 CONECT HO4 1 O4 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HO9 1 O9 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P END HET AXP 41 HETNAM AXP 4-ACETAMIDO-2,4-DIDEXOY-D-GLYCERO-BETA-D-GALACTO- HETNAM 2 AXP OCTOPYRANOSYLPHOSPHONIC ACID (AN AXIAL PHOSPHONATE) FORMUL AXP C10 H20 N1 O9 P1 RESIDUE AXQ 100 CONECT S1 2 C2 C28 CONECT C2 4 S1 C5 1H2 2H2 CONECT C5 4 C2 C55 N7 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 1H17 2H17 CONECT S20 2 C17 C21 CONECT C21 4 S20 C24 1H21 2H21 CONECT C24 3 C21 C26 H24 CONECT C26 3 C24 C28 H26 CONECT C28 4 S1 C26 1H28 2H28 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 1H37 2H37 3H37 CONECT C41 4 C36 1H41 2H41 3H41 CONECT C45 4 C36 1H45 2H45 3H45 CONECT O49 1 C14 CONECT C50 4 C10 1H50 2H50 3H50 CONECT O54 1 C9 CONECT C55 4 C5 C59 O57 H55 CONECT O57 2 C55 H57 CONECT C59 4 C55 C62 1H59 2H59 CONECT C62 4 C59 C68 C64 H62 CONECT C64 4 C62 1H64 2H64 3H64 CONECT C68 3 C62 N70 O69 CONECT O69 1 C68 CONECT N70 3 C68 C72 H70 CONECT C72 4 N70 C84 C74 H72 CONECT C74 4 C72 C76 C80 H74 CONECT C76 4 C74 1H76 2H76 3H76 CONECT C80 4 C74 1H80 2H80 3H80 CONECT C84 3 C72 N86 O85 CONECT O85 1 C84 CONECT N86 3 C84 C88 H86 CONECT C88 4 N86 C91 1H88 2H88 CONECT C91 4 C88 C94 1H91 2H91 CONECT C94 4 C91 C97 1H94 2H94 CONECT C97 4 C94 1H97 2H97 3H97 CONECT 1H97 1 C97 CONECT 2H97 1 C97 CONECT 3H97 1 C97 CONECT 1H94 1 C94 CONECT 2H94 1 C94 CONECT 1H91 1 C91 CONECT 2H91 1 C91 CONECT 1H88 1 C88 CONECT 2H88 1 C88 CONECT H86 1 N86 CONECT H72 1 C72 CONECT H70 1 N70 CONECT H62 1 C62 CONECT 1H64 1 C64 CONECT 2H64 1 C64 CONECT 3H64 1 C64 CONECT 1H59 1 C59 CONECT 2H59 1 C59 CONECT H55 1 C55 CONECT H57 1 O57 CONECT H5 1 C5 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H26 1 C26 CONECT H24 1 C24 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H15 1 C15 CONECT H31 1 N31 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 1 C45 CONECT H12 1 N12 CONECT H10 1 C10 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT 3H50 1 C50 CONECT HN7 1 N7 CONECT H74 1 C74 CONECT 1H76 1 C76 CONECT 2H76 1 C76 CONECT 3H76 1 C76 CONECT 1H80 1 C80 CONECT 2H80 1 C80 CONECT 3H80 1 C80 END HET AXQ 100 HETNAM AXQ {(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -BUTYLCARBAMOYL-2- HETNAM 2 AXQ METHYL-PROPYLCARB AMOYL)-1-HYDROXY-BUTYL]-6-METHYL-5, HETNAM 3 AXQ 8-DIOXO-1,11-DITHIA-4,7-DIAZA-CYCLO PENTADEC-13-EN-9- HETNAM 4 AXQ YL}-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 1HC2 2HC2 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 1H16 2H16 3H16 CONECT C17 4 C1 1H17 2H17 3H17 CONECT C18 4 C5 1H18 2H18 3H18 CONECT C19 4 C9 1H19 2H19 3H19 CONECT C20 4 C13 1H20 2H20 3H20 CONECT O3 2 C3 HA CONECT O4 1 C4 CONECT C21 4 C22 C26 C36 C37 CONECT C22 4 C21 C23 1H22 2H22 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 1H36 2H36 3H36 CONECT C37 4 C21 1H37 2H37 3H37 CONECT C38 4 C25 1H38 2H38 3H38 CONECT C39 4 C29 1H39 2H39 3H39 CONECT C40 4 C33 1H40 2H40 3H40 CONECT O24 1 C24 CONECT O23 2 C23 HB CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT H3 1 C3 CONECT HA 1 O3 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT H15 1 C15 CONECT H35 1 C35 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT H23 1 C23 CONECT HB 1 O23 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 1 C38 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 1 C40 END HET AXT 96 HETSYN AXT 3,3'-DIHYDROXY-BETA,BETA-CAROTENE-4,4'-DIONE HETNAM AXT ASTAXANTHIN FORMUL AXT C40 H52 O4 RESIDUE AY1 82 CONECT C1 3 N1 O1 H1 CONECT C2 3 C3 N1 C7 CONECT C3 3 C2 C4 H3 CONECT C5 3 C6 C4 H5 CONECT O5 2 C12 HO5 CONECT C6 3 C5 C8 C7 CONECT C7 3 C2 C6 O2 CONECT C8 4 C6 N2 O3 H8 CONECT C9 4 C10 N2 C17 H9 CONECT O9 1 C24 CONECT C11 4 C10 1H11 2H11 3H11 CONECT C12 4 O5 C13 O4 H12 CONECT C13 4 C12 C18 C14 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 C17 C15 CONECT C15 4 C14 O6 C16 H15 CONECT C16 4 C15 1H16 2H16 3H16 CONECT C17 4 C9 O6 O7 H17 CONECT C18 4 C13 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT O7 2 C17 HO7 CONECT O8 2 C14 C24 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 1H23 2H23 3H23 CONECT C24 3 O9 O8 C25 CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 1H26 2H26 3H26 CONECT C27 4 C25 1H27 2H27 3H27 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H13 1 C13 CONECT H12 1 C12 CONECT HO5 1 O5 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H9 1 C9 CONECT HN2 1 N2 CONECT H8 1 C8 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT H17 1 C17 CONECT HO7 1 O7 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT H14 1 C14 CONECT H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 END HET AY1 82 HETNAM AY1 ANTIMYCIN A1 FORMUL AY1 C27 H44 N2 O9 RESIDUE AYA 18 CONECT N 3 CA CT HN CONECT CA 4 N CB C HA CONECT CB 4 CA 1HB 2HB 3HB 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 1HM 2HM 3HM CONECT HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 3HB 1 CB CONECT HXT 1 OXT CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 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' 1HM2 2HM2 3HM2 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' 1H4' 2H4' CONECT C5' 3 C4' C6' C7' CONECT C6' 3 N1' C5' H6' CONECT C7' 4 C5' N3 1H7' 2H7' CONECT N3 3 C7' C4 HN3 CONECT C5 3 C4 C6 H5 CONECT C4 3 N3 C5 CM4 CONECT CM4 4 C4 1HM4 2HM4 3HM4 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 O7 1H7 2H7 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 H2B 1 O2B CONECT H3B 1 O3B CONECT H2A 1 O2A CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT H6' 1 C6' CONECT 1HM4 1 CM4 CONECT 2HM4 1 CM4 CONECT 3HM4 1 CM4 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT 1H4' 1 N4' CONECT 2H4' 1 N4' END HET AYD 44 HETNAM AYD 4-{[(4'-AMINO-2'-METHYLPYRIMIDIN-5'-YL)METHYL]AMINO} HETNAM 2 AYD PENT-3-ENYL DIPHOSPHATE FORMUL AYD C11 H20 N4 O7 P2 RESIDUE AYG 36 CONECT CA1 4 N1 C1 CB1 HA1 CONECT CA2 3 C2 N2 CB2 CONECT CA3 4 C3 N3 1HA3 2HA3 CONECT CB1 4 CA1 1HB1 2HB1 3HB1 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 N3 N2 CONECT N1 3 CA1 1HN1 2HN1 CONECT C2 3 CA2 N3 O2 CONECT N2 2 CA2 C1 CONECT O2 1 C2 CONECT C3 3 CA3 O3 O1 CONECT N3 3 CA3 C1 C2 CONECT O3 1 C3 CONECT O1 2 C3 HO1 CONECT HA1 1 CA1 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 3HB1 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 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HO1 1 O1 END HET AYG 36 HETSYN AYG PEPTIDE DERIVED CHROMOPHORE HETNAM AYG [(4E)-2-[(1S)-1-AMINOETHYL]-4-(4-HYDROXYBENZYLIDENE)- HETNAM 2 AYG 5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID FORMUL AYG C14 H15 N3 O4 RESIDUE AYM 44 CONECT N01 3 C02 1H01 2H01 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 1H13 2H13 3H13 CONECT C14 4 N12 C15 1H14 2H14 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 1H20 2H20 3H20 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 H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H16 1 C16 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT H09 1 C09 CONECT H08 1 C08 CONECT H04 1 C04 CONECT H06 1 C06 CONECT H07 1 C07 CONECT 1H01 1 N01 CONECT 2H01 1 N01 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 O1 O2 C2 CONECT C2 4 C1 1H2 2H2 C3 CONECT C3 4 C2 1H3 2H3 C4 CONECT C4 4 C3 1H4 2H4 C5 CONECT C5 4 C4 1H5 2H5 C6 CONECT C6 4 C5 1H6 2H6 C7 CONECT C7 4 C6 1H7 2H7 C8 CONECT C8 4 C7 1H8 2H8 C9 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 HO1 1 O1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 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 1H2 2H2 CONECT C5 4 C2 O7 C15 1H5 CONECT O7 2 C5 C8 CONECT C8 4 O7 C11 1H8 2H8 CONECT C11 4 C8 1H11 2H11 3H11 CONECT C15 3 C5 O16 O18 CONECT O16 2 C15 1H16 CONECT O18 1 C15 CONECT C19 3 C1 C21 1H19 CONECT C21 3 C19 C23 1H21 CONECT C23 3 C21 C24 O28 CONECT C24 3 C23 C26 1H24 CONECT C26 3 C1 C24 1H26 CONECT O28 2 C23 C29 CONECT C29 4 O28 C32 1H29 2H29 CONECT C32 4 C29 C35 1H32 2H32 CONECT C35 3 C32 C36 C43 CONECT C36 3 C35 C38 1H36 CONECT C38 3 C36 C40 1H38 CONECT C40 3 C38 C41 O45 CONECT C41 3 C40 C43 1H41 CONECT C43 3 C35 C41 1H43 CONECT O45 2 C40 S46 CONECT S46 4 O45 C47 O51 O52 CONECT C47 4 S46 1H47 2H47 3H47 CONECT O51 1 S46 CONECT O52 1 S46 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H16 1 O16 CONECT 1H5 1 C5 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H26 1 C26 CONECT 1H24 1 C24 CONECT 1H19 1 C19 CONECT 1H21 1 C21 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H43 1 C43 CONECT 1H41 1 C41 CONECT 1H36 1 C36 CONECT 1H38 1 C38 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 3H47 1 C47 END HET AZ2 52 HETSYN AZ2 AZ 242 HETNAM AZ2 (2S)-2-ETHOXY-3-[4-(2-{4-[(METHYLSULFONYL)OXY]PHENYL} HETNAM 2 AZ2 ETHOXY)PHENYL]PROPANOIC ACID FORMUL AZ2 C20 H24 O7 S1 RESIDUE AZA 14 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 O2 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 1H6 2H6 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 1H9 2H9 3H9 CONECT O8 1 C8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 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 2HOA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PB 3HOB CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* O4* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* N3* H3* CONECT N3* 2 C3* N4* CONECT N4* 2 N3* N5* CONECT N5* 1 N4* CONECT C2* 4 C3* C1* 1H2* 2H2* 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 C5A CONECT C5A 4 C5 1H5 2H5 3H5 CONECT C6 3 N1 C5 H6 CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 3HOB 1 O3B CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT HN3 1 N3 CONECT 1H5 1 C5A CONECT 2H5 1 C5A CONECT 3H5 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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 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 1H15 2H15 3H15 CONECT C16 4 C1 1H16 2H16 3H16 CONECT C17 4 C1 1H17 2H17 3H17 CONECT C18 4 C5 1H18 2H18 3H18 CONECT C19 4 C9 1H19 2H19 3H19 CONECT C20 4 C13 1H20 2H20 3H20 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 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 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 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 1H2C 2H2C CONECT N 3 C2 N2 H CONECT C5 4 C4 C6 N2 H5 CONECT C6 4 C5 O6 1H6C 2H6C 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 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT H 1 N CONECT H2 1 N2 CONECT 1H6C 1 C6 CONECT 2H6C 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 N1 N2 CONECT N2 3 C2 1HN2 2HN2 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 HN7 N8 CONECT N8 2 N7 N9 CONECT N9 2 C4 N8 CONECT HO6 1 O6 CONECT HN7 1 N7 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 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 1HN 2HN CONECT CA 4 N C CB HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG CE 1HD 2HD CONECT CE 4 CD NZ 1HE 2HE CONECT NZ 2 CE NZ2 CONECT NZ2 2 NZ NZ3 CONECT NZ3 1 NZ2 CONECT C 4 CA O 1H 2H CONECT O 2 C HO CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1H 1 C CONECT 2H 1 C CONECT HO 1 O CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE 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 1HN1 2HN1 CONECT C2 4 N1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 N6 1H5 2H5 CONECT N6 3 C5 N7 HN6 CONECT N7 3 N6 C8 HN7 CONECT C8 3 N7 C9 O8 CONECT O8 1 C8 CONECT C9 4 C8 N8 C10 H9 CONECT N8 3 C9 C12 C14 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 N8 C11 1H12 2H12 CONECT C14 3 N8 C15 O14 CONECT O14 1 C14 CONECT C15 4 C14 C16 N9 H15 CONECT N9 3 C15 C23 HN9 CONECT C16 4 C15 C17 1H16 2H16 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 1H24 2H24 CONECT C25 4 C24 1H25 2H25 3H25 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HN9 1 N9 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 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 S1 S2 N3 CONECT C2 3 S2 N2 N4 CONECT C3 3 C4 N4 O3 CONECT C4 4 C3 1H4 2H4 3H4 CONECT N1 3 S1 1HN1 2HN1 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 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1HN1 1 N1 CONECT 2HN1 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 H7 1 C7 CONECT H9 1 C9 CONECT H1 1 O1 CONECT H3 1 O3 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H6 1 O6 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 H11 N2 CONECT N2 2 C8 C11 CONECT O2 2 C10 C12 CONECT C12 3 O2 C13 C17 CONECT C13 3 C12 H13 C14 CONECT C14 3 C13 H14 C15 CONECT C15 3 C14 H15 C16 CONECT C16 3 C15 H16 C17 CONECT C17 3 C12 C16 C18 CONECT C18 3 C17 C21 C19 CONECT C19 3 C18 O3 O4 CONECT O3 1 C19 CONECT O4 2 C19 C20 CONECT C20 4 O4 1H20 2H20 3H20 CONECT C21 3 C18 H21 O5 CONECT O5 2 C21 C22 CONECT C22 4 O5 1H22 2H22 3H22 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 END HET AZO 47 HETSYN AZO AZOXYSTROBIN HETNAM AZO METHYL (2Z)-2-(2-{[6-(2-CYANOPHENOXY)PYRIMIDIN-4-YL] HETNAM 2 AZO OXY}PHENYL)-3-METHOXYACRYLATE FORMUL AZO C22 H17 N3 O5 RESIDUE AZP 89 CONECT N 3 CA CAI HN CONECT CAI 3 N OAL OAH CONECT OAH 2 CAI CAG CONECT CAG 4 OAH CAE 1HAG 2HAG CONECT CAE 3 CAG CAF CAD 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 C CB HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG 1HD1 2HD1 3HD1 CONECT CD2 4 CG 1HD2 2HD2 3HD2 CONECT C 3 CA NAS O CONECT O 1 C CONECT NAS 3 C CAT HAS CONECT CAT 4 NAS CAU CAV HAT CONECT CAV 4 CAT CAW 1HAV 2HAV 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 NAX OAY CONECT OAY 1 CAU CONECT NAX 3 CAU NAZ HAX CONECT NAZ 3 NAX CBK CBA CONECT CBA 4 NAZ CBB 1HBA 2HBA CONECT CBB 4 CBA CBC 1HBB 2HBB CONECT CBC 3 CBB NBE OBD CONECT NBE 3 CBC 1HBE 2HBE CONECT OBD 1 CBC CONECT CBK 3 NAZ CBM OBL CONECT OBL 1 CBK CONECT CBM 4 CBK CBO 1HBM 2HBM CONECT CBO 4 CBM CBP OBN HBO CONECT OBN 2 CBO HBN CONECT CBP 3 CBO OBR OBQ CONECT OBQ 1 CBP CONECT OBR 2 CBP CBS CONECT CBS 4 OBR CBT 1HBS 2HBS CONECT CBT 4 CBS 1HBT 2HBT 3HBT CONECT 1HBT 1 CBT CONECT 2HBT 1 CBT CONECT 3HBT 1 CBT CONECT 1HBS 1 CBS CONECT 2HBS 1 CBS CONECT HBO 1 CBO CONECT HBN 1 OBN CONECT 1HBM 1 CBM CONECT 2HBM 1 CBM CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 1HBE 1 NBE CONECT 2HBE 1 NBE CONECT HAX 1 NAX CONECT HAT 1 CAT CONECT 1HAV 1 CAV CONECT 2HAV 1 CAV CONECT HBF 1 CBF CONECT HBG 1 CBG CONECT HBH 1 CBH CONECT HBI 1 CBI CONECT HBJ 1 CBJ CONECT HAS 1 NAS CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 CG CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 1 CD2 CONECT HN 1 N CONECT 1HAG 1 CAG CONECT 2HAG 1 CAG CONECT HAF 1 CAF CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD END HET AZP 89 HETNAM AZP (5S,8S,14R)-ETHYL 11-(3-AMINO-3-OXOPROPYL)-8-BENZYL- HETNAM 2 AZP 14-HYDROXY-5-ISOBUTYL-3,6,9,12-TETRAOXO-1-PHENYL-2-OXA HETNAM 3 AZP -4,7,10,11-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 1H11 2H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 1H13 2H13 CONECT O2 1 C3 CONECT N4 3 C4 C14 C15 CONECT C14 4 N4 1H14 2H14 3H14 CONECT C15 4 N4 1H15 2H15 3H15 CONECT C16 4 C8 1H16 2H16 3H16 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT H2 1 C2 END HET AZQ 40 HETNAM AZQ AZAPROPAZONE FORMUL AZQ C16 H18 N4 O2 RESIDUE AZR 45 CONECT C7 4 C18 1H7 2H7 3H7 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 1H16 2H16 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 1H27 2H27 3H27 CONECT C28 4 C23 1H28 2H28 3H28 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 H30 1 O30 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H16 1 N16 CONECT 2H16 1 N16 CONECT H25 1 C25 CONECT H13 1 N13 CONECT H19 1 C19 CONECT H18 1 C18 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 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 2HOA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG 2HOG CONECT O3G 2 PG 3HOG CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* O4* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* N3* H3* CONECT N3* 2 C3* N4* CONECT N4* 2 N3* N5* CONECT N5* 1 N4* CONECT C2* 4 C3* C1* 1H2* 2H2* 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 C5A CONECT C5A 4 C5 1H5 2H5 3H5 CONECT C6 3 N1 C5 H6 CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 2HOG 1 O2G CONECT 3HOG 1 O3G CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT HN3 1 N3 CONECT 1H5 1 C5A CONECT 2H5 1 C5A CONECT 3H5 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 B11 59 CONECT C1 3 C6 C2 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 1H8 2H8 CONECT N9 3 C8 C10 HN9 CONECT C10 4 N9 C15 C11 H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 N13 1H12 2H12 CONECT N13 3 C12 C14 S16 CONECT C14 4 N13 C15 1H14 2H14 CONECT C15 4 C10 C14 1H15 2H15 CONECT S16 4 N13 O18 O19 N17 CONECT N17 3 S16 C20 H17 CONECT O18 1 S16 CONECT O19 1 S16 CONECT C20 3 N17 C25 C21 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 C32 C28 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 HO7 1 O7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H17 1 N17 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H21 1 C21 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H29 1 C29 CONECT H28 1 C28 END HET B11 59 HETSYN B11 4-(2-HYDROXYBENZYLAMINO)-N-(3-(4-FLUOROPHENOXY)PHENYL) HETSYN 2 B11 PIPERIDINE-1-SULFONAMIDE HETNAM B11 N-[3-(4-FLUOROPHENOXY)PHENYL]-4-[(2-HYDROXYBENZYL) HETNAM 2 B11 AMINO]PIPERIDINE-1-SULFONAMIDE FORMUL B11 C24 H26 N3 O4 F1 S1 RESIDUE B12 179 CONECT CO 4 N21 N22 N23 N24 CONECT N21 3CO C1 C4 CONECT N22 3CO C6 C9 CONECT N23 3CO C11 C14 CONECT N24 3CO C16 C19 CONECT C1 4 N21 C2 C19 C20 CONECT C20 4 C1 1H20 2H20 3H20 CONECT C2 4 C1 C3 C25 C26 CONECT C25 4 C2 1H25 2H25 3H25 CONECT C26 4 C2 C27 1H26 2H26 CONECT C27 3 C26 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 1H29 2H29 CONECT C3 4 C2 C4 C30 H3 CONECT C30 4 C3 C31 1H30 2H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 3 C31 O34 N33 CONECT O34 1 C32 CONECT N33 3 C32 1H33 2H33 CONECT C4 3 N21 C3 C5 CONECT C5 3 C4 C6 C35 CONECT C35 4 C5 1H35 2H35 3H35 CONECT C6 3 N22 C5 C7 CONECT C7 4 C6 C8 C36 C37 CONECT C36 4 C7 1H36 2H36 3H36 CONECT C37 4 C7 C38 1H37 2H37 CONECT C38 3 C37 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 1H40 2H40 CONECT C8 4 C7 C9 C41 H8 CONECT C41 4 C8 C42 1H41 2H41 CONECT C42 4 C41 C43 1H42 2H42 CONECT C43 3 C42 O44 N45 CONECT O44 1 C43 CONECT N45 3 C43 1H45 2H45 CONECT C9 3 N22 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 N23 C10 C12 CONECT C12 4 C11 C13 C46 C47 CONECT C46 4 C12 1H46 2H46 3H46 CONECT C47 4 C12 1H47 2H47 3H47 CONECT C13 4 C12 C14 C48 H13 CONECT C48 4 C13 C49 1H48 2H48 CONECT C49 4 C48 C50 1H49 2H49 CONECT C50 3 C49 O51 N52 CONECT O51 1 C50 CONECT N52 3 C50 1H52 2H52 CONECT C14 3 N23 C13 C15 CONECT C15 3 C14 C16 C53 CONECT C53 4 C15 1H53 2H53 3H53 CONECT C16 3 N24 C15 C17 CONECT C17 4 C16 C18 C54 C55 CONECT C54 4 C17 1H54 2H54 3H54 CONECT C55 4 C17 C56 1H55 2H55 CONECT C56 4 C55 C57 1H56 2H56 CONECT C57 3 C56 O58 N59 CONECT O58 1 C57 CONECT N59 3 C57 C1P H59 CONECT C18 4 C17 C19 C60 H18 CONECT C60 4 C18 C61 1H60 2H60 CONECT C61 3 C60 O63 N62 CONECT O63 1 C61 CONECT N62 3 C61 1H62 2H62 CONECT C19 3 N24 C1 C18 CONECT C1P 4 N59 C2P 1H1P 2H1P CONECT C2P 4 C1P C3P O3 H2P CONECT C3P 4 C2P 1H3P 2H3P 3H3P CONECT O3 2 C2P P CONECT O4 1 P CONECT O5 2 P 5HOP CONECT P 4 O3 O4 O5 O2 CONECT O2 2 P C3R CONECT C3R 4 O2 C2R C4R H3R CONECT C2R 4 C3R C1R O7R H2R CONECT O7R 2 C2R 7HOR CONECT C1R 4 C2R O6R N1B H1R CONECT O6R 2 C1R C4R CONECT C4R 4 C3R O6R C5R H4R CONECT C5R 4 C4R O8R 1H5R 2H5R CONECT O8R 2 C5R 8HOR CONECT N1B 3 C1R C2B C8B CONECT C8B 3 N1B C7B C9B 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 C5M CONECT C5M 4 C5B 1HM5 2HM5 3HM5 CONECT C6B 3 C5B C7B C6M CONECT C6M 4 C6B 1HM6 2HM6 3HM6 CONECT C7B 3 C8B C6B H7B CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H29 1 N29 CONECT 2H29 1 N29 CONECT H3 1 C3 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H33 1 N33 CONECT 2H33 1 N33 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H40 1 N40 CONECT 2H40 1 N40 CONECT H8 1 C8 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H45 1 N45 CONECT 2H45 1 N45 CONECT H10 1 C10 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 3H46 1 C46 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 3H47 1 C47 CONECT H13 1 C13 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 1H52 1 N52 CONECT 2H52 1 N52 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 3H53 1 C53 CONECT 1H54 1 C54 CONECT 2H54 1 C54 CONECT 3H54 1 C54 CONECT 1H55 1 C55 CONECT 2H55 1 C55 CONECT 1H56 1 C56 CONECT 2H56 1 C56 CONECT H59 1 N59 CONECT H18 1 C18 CONECT 1H60 1 C60 CONECT 2H60 1 C60 CONECT 1H62 1 N62 CONECT 2H62 1 N62 CONECT 1H1P 1 C1P CONECT 2H1P 1 C1P CONECT H2P 1 C2P CONECT 1H3P 1 C3P CONECT 2H3P 1 C3P CONECT 3H3P 1 C3P CONECT 5HOP 1 O5 CONECT H3R 1 C3R CONECT H2R 1 C2R CONECT 7HOR 1 O7R CONECT H1R 1 C1R CONECT H4R 1 C4R CONECT 1H5R 1 C5R CONECT 2H5R 1 C5R CONECT 8HOR 1 O8R CONECT H2B 1 C2B CONECT H4B 1 C4B CONECT 1HM5 1 C5M CONECT 2HM5 1 C5M CONECT 3HM5 1 C5M CONECT 1HM6 1 C6M CONECT 2HM6 1 C6M CONECT 3HM6 1 C6M CONECT H7B 1 C7B END HET B12 179 HETNAM B12 COBALAMIN FORMUL B12 C62 H88 N13 O14 CO1 P1 RESIDUE B13 178 CONECT O5 1 P CONECT P 4 O5 O2 O3 O4 CONECT O4 2 P HO4 CONECT O2 2 P C3R CONECT C3R 4 O2 C4R C2R H3R CONECT C4R 4 C3R H4R C5R O6R CONECT C5R 4 C4R H1 O8R H5R CONECT O8R 2 C5R HO8R CONECT O6R 2 C4R C1R CONECT C1R 4 O6R N1B C2R H1R CONECT N1B 3 C1R C8B C2B CONECT C2B 3 N1B N3B H2B CONECT N3B 2 C2B C9B CONECT C9B 3 N3B C8B C4B CONECT C4B 3 C9B C5B H4B CONECT C5B 3 C4B C6B O5B 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 1H3P 2H3P 3H3P CONECT C1P 4 C2P N59 1H1P 2H1P CONECT N59 3 C1P C57 HN59 CONECT C57 3 N59 O58 C56 CONECT O58 1 C57 CONECT C56 4 C57 C55 1H56 2H56 CONECT C55 4 C56 C17 1H55 2H55 CONECT C17 4 C55 C54 C18 C16 CONECT C54 4 C17 1H54 2H54 3H54 CONECT C18 4 C17 C60 C19 H18 CONECT C60 4 C18 C61 1H60 2H60 CONECT C61 3 C60 N62 O63 CONECT N62 3 C61 1H62 2H62 CONECT O63 1 C61 CONECT C19 4 C18 N24 C1 H19 CONECT C1 4 C19 C20 C2 N21 CONECT C2 4 C1 C25 C26 C3 CONECT C3 4 C2 C30 C4 H3 CONECT C4 4 C3 N21 C5 H4 CONECT C5 3 C4 C6 C35 CONECT C35 4 C5 1H35 2H35 3H35 CONECT C30 4 C3 C31 1H30 2H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 3 C31 N33 O34 CONECT N33 3 C32 1H33 2H33 CONECT O34 1 C32 CONECT C26 4 C2 C27 1H26 2H26 CONECT C27 3 C26 N29 O28 CONECT N29 3 C27 1H29 2H29 CONECT O28 1 C27 CONECT C25 4 C2 1H25 2H25 3H25 CONECT C20 4 C1 1H20 2H20 3H20 CONECT N21 3 C1 C4 CO CONECT N24 3 C19 C16 CO CONECT CO 4 N21 N24 N23 N22 CONECT C16 4 C17 N24 C15 H16 CONECT C15 3 C16 C53 C14 CONECT C53 4 C15 1H53 2H53 3H53 CONECT C14 3 C15 C13 N23 CONECT N23 3CO C14 C11 CONECT C13 4 C14 C48 C12 H13 CONECT C48 4 C13 C49 1H48 2H48 CONECT C49 4 C48 C50 1H49 2H49 CONECT C50 3 C49 O51 N52 CONECT N52 3 C50 1H52 2H52 CONECT O51 1 C50 CONECT C12 4 C13 C47 C11 C46 CONECT C46 4 C12 1H46 2H46 3H46 CONECT C47 4 C12 1H47 2H47 3H47 CONECT C11 4 N23 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 N22 C8 CONECT N22 3CO C9 C6 CONECT C8 4 C9 C41 C7 H8 CONECT C41 4 C8 C42 1H41 2H41 CONECT C42 4 C41 C43 1H42 2H42 CONECT C43 3 C42 O44 N45 CONECT N45 3 C43 1H45 2H45 CONECT O44 1 C43 CONECT C7 4 C8 C6 C37 C36 CONECT C6 3 C5 N22 C7 CONECT C36 4 C7 1H36 2H36 3H36 CONECT C37 4 C7 C38 1H37 2H37 CONECT C38 3 C37 N40 O39 CONECT O39 1 C38 CONECT N40 3 C38 1H40 2H40 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 1H3P 1 C3P CONECT 2H3P 1 C3P CONECT 3H3P 1 C3P CONECT 1H1P 1 C1P CONECT 2H1P 1 C1P CONECT HN59 1 N59 CONECT 1H56 1 C56 CONECT 2H56 1 C56 CONECT 1H55 1 C55 CONECT 2H55 1 C55 CONECT 1H54 1 C54 CONECT 2H54 1 C54 CONECT 3H54 1 C54 CONECT H18 1 C18 CONECT 1H60 1 C60 CONECT 2H60 1 C60 CONECT 1H62 1 N62 CONECT 2H62 1 N62 CONECT H19 1 C19 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H33 1 N33 CONECT 2H33 1 N33 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H29 1 N29 CONECT 2H29 1 N29 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT H16 1 C16 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 3H53 1 C53 CONECT H13 1 C13 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 1H52 1 N52 CONECT 2H52 1 N52 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 3H46 1 C46 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 3H47 1 C47 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H8 1 C8 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H45 1 N45 CONECT 2H45 1 N45 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H40 1 N40 CONECT 2H40 1 N40 CONECT H4R 1 C4R CONECT H1 1 C5R END HET B13 178 HETNAM B13 5-HYDROXYBENZIMIDAZOLYLCOB(III)AMIDE FORMUL B13 C60 H88 N13 O15 CO1 P1 RESIDUE B15 53 CONECT C1 3 C6 C2 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 S C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 1H7 2H7 CONECT C8 4 C7 N9 1H8 2H8 CONECT C16 3 C15 C14 H16 CONECT C10 3 N9 C13 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 1H17 2H17 CONECT C19 4 C20 N18 1H19 2H19 CONECT C20 3 C19 O3 O5 CONECT C21 4 C22 N18 1H21 2H21 CONECT C22 3 C21 O4 O6 CONECT N1 3 S 1HN1 2HN1 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H11 1 C11 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HN9 1 N9 END HET B15 53 HETNAM B15 [2,2'-({4-[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO) HETNAM 2 B15 CARBONYL]BENZYL}IMINO)DIACETATO(2-)-KAPPAO]COPPER FORMUL B15 C20 H21 N3 O7 CU1 S1 RESIDUE B17 54 CONECT S 4 N O2 O1 C4 CONECT N 3 S 2HN 1HN CONECT O1 1 S CONECT O2 1 S CONECT C1 3 C6 C2 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 2H9 1H9 CONECT C10 4 C9 O11 2H10 1H10 CONECT O11 2 C10 C12 CONECT C12 4 O11 C13 2H12 1H12 CONECT C13 4 C12 O14 2H13 1H13 CONECT O14 2 C13 C15 CONECT C15 4 O14 C8 3H15 2H15 CONECT C8 4 C15 N1 2H8 1H8 CONECT N1 3 C8 C11 C16 CONECT C11 4 N1 C14 2H11 1H11 CONECT C14 3 C11 O3 O4 CONECT O3 2 C14 CU1 CONECT O4 1 C14 CONECT C16 4 N1 C17 2H16 1H16 CONECT C17 3 C16 O5 O6 CONECT O5 2 C17 CU1 CONECT O6 1 C17 CONECT CU1 2 O3 O5 CONECT 1HN 1 N CONECT 2HN 1 N CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN8 1 N8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H16 1 C16 CONECT 2H16 1 C16 END HET B17 54 HETNAM B17 {1-[4-(AMINOSULFONYL)PHENYL]-11-[(CARBOXY-KAPPAO) HETNAM 2 B17 METHYL]-1-OXO-5,8-DIOXA-2,11-DIAZATRIDECAN-13-OATO(2-) HETNAM 3 B17 -KAPPAO~13~}COPPER FORMUL B17 C17 H23 N3 O9 CU1 S1 RESIDUE B1F 24 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB B HA CONECT CB 4 CA CG 1HB 2HB 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 N1 O2 B1 RESIDUE B1L 49 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C6 C2 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 C14 C9 H8 CONECT C9 4 C8 C10 O9 H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 N13 1H12 2H12 CONECT N13 3 C12 C14 H13 CONECT C14 4 C8 N13 1H14 2H14 CONECT O9 2 C9 C15 CONECT C15 3 O9 O15 C16 CONECT O15 1 C15 CONECT C16 3 C15 C21 C17 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 H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HN8 1 N8 CONECT H8 1 C8 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H13 1 N13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H9 1 C9 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 O19 CONECT H18 1 C18 CONECT H17 1 C17 END HET B1L 49 HETSYN B1L BALANOL ANALOG 1 HETNAM B1L 3-[(4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4- HETNAM 2 B1L HYDROXYBENZOATE FORMUL B1L C20 H22 N2 O5 RESIDUE B1M 177 CONECT CO 4 N21 N22 N23 N24 CONECT N21 3CO C1 C4 CONECT N22 3CO C6 C9 CONECT N23 3CO C11 C14 CONECT N24 3CO C16 C19 CONECT C1 4 N21 C2 C19 C20 CONECT C20 4 C1 1H20 2H20 3H20 CONECT C2 4 C1 C3 C25 C26 CONECT C25 4 C2 1H25 2H25 3H25 CONECT C26 4 C2 C27 1H26 2H26 CONECT C27 3 C26 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 1H29 2H29 CONECT C3 4 C2 C4 C30 H3 CONECT C30 4 C3 C31 1H30 2H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 3 C31 O34 N33 CONECT O34 1 C32 CONECT N33 3 C32 1H33 2H33 CONECT C4 3 N21 C3 C5 CONECT C5 3 C4 C6 C35 CONECT C35 4 C5 1H35 2H35 3H35 CONECT C6 3 N22 C5 C7 CONECT C7 4 C6 C8 C36 C37 CONECT C36 4 C7 1H36 2H36 3H36 CONECT C37 4 C7 C38 1H37 2H37 CONECT C38 3 C37 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 1H40 2H40 CONECT C8 4 C7 C9 C41 H8 CONECT C41 4 C8 C42 1H41 2H41 CONECT C42 4 C41 C43 1H42 2H42 CONECT C43 3 C42 O44 N45 CONECT O44 1 C43 CONECT N45 3 C43 1H45 2H45 CONECT C9 3 N22 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 N23 C10 C12 CONECT C12 4 C11 C13 C46 C47 CONECT C46 4 C12 1H46 2H46 3H46 CONECT C47 4 C12 1H47 2H47 3H47 CONECT C13 4 C12 C14 C48 H13 CONECT C48 4 C13 C49 1H48 2H48 CONECT C49 4 C48 C50 1H49 2H49 CONECT C50 3 C49 O51 N52 CONECT O51 1 C50 CONECT N52 3 C50 1H52 2H52 CONECT C14 3 N23 C13 C15 CONECT C15 3 C14 C16 C53 CONECT C53 4 C15 1H53 2H53 3H53 CONECT C16 3 N24 C15 C17 CONECT C17 4 C16 C18 C54 C55 CONECT C54 4 C17 1H54 2H54 3H54 CONECT C55 4 C17 C56 1H55 2H55 CONECT C56 4 C55 C57 1H56 2H56 CONECT C57 3 C56 O58 N59 CONECT O58 1 C57 CONECT N59 3 C57 C1P H59 CONECT C18 4 C17 C19 C60 H18 CONECT C60 4 C18 C61 1H60 2H60 CONECT C61 3 C60 O63 N62 CONECT O63 1 C61 CONECT N62 3 C61 1H62 2H62 CONECT C19 3 N24 C1 C18 CONECT C1P 4 N59 C2P 1H1P 2H1P CONECT C2P 4 C1P C3P O3 H2P CONECT C3P 4 C2P 1H3P 2H3P 3H3P CONECT O3 2 C2P P CONECT O4 1 P CONECT O5 2 P 5HOP CONECT P 4 O3 O4 O5 O2 CONECT O2 2 P C3R CONECT C3R 4 O2 C2R C4R H3R CONECT C2R 4 C3R C1R O7R H2R CONECT O7R 2 C2R 7HOR CONECT C1R 4 C2R O6R N1B H1R CONECT O6R 2 C1R C4R CONECT C4R 4 C3R O6R C5R H4R CONECT C5R 4 C4R O8R 1H5R 2H5R CONECT O8R 2 C5R 8HOR CONECT N1B 3 C1R C2B C8B CONECT C8B 3 N1B C7B C9B 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 H6B C7B CONECT C7B 3 C8B C6B H7B CONECT O5M 2 C5B C5O CONECT C5O 4 O5M 1HO5 2HO5 3HO5 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H29 1 N29 CONECT 2H29 1 N29 CONECT H3 1 C3 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H33 1 N33 CONECT 2H33 1 N33 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H40 1 N40 CONECT 2H40 1 N40 CONECT H8 1 C8 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H45 1 N45 CONECT 2H45 1 N45 CONECT H10 1 C10 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 3H46 1 C46 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 3H47 1 C47 CONECT H13 1 C13 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 1H52 1 N52 CONECT 2H52 1 N52 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 3H53 1 C53 CONECT 1H54 1 C54 CONECT 2H54 1 C54 CONECT 3H54 1 C54 CONECT 1H55 1 C55 CONECT 2H55 1 C55 CONECT 1H56 1 C56 CONECT 2H56 1 C56 CONECT H59 1 N59 CONECT H18 1 C18 CONECT 1H60 1 C60 CONECT 2H60 1 C60 CONECT 1H62 1 N62 CONECT 2H62 1 N62 CONECT 1H1P 1 C1P CONECT 2H1P 1 C1P CONECT H2P 1 C2P CONECT 1H3P 1 C3P CONECT 2H3P 1 C3P CONECT 3H3P 1 C3P CONECT 5HOP 1 O5 CONECT H3R 1 C3R CONECT H2R 1 C2R CONECT 7HOR 1 O7R CONECT H1R 1 C1R CONECT H4R 1 C4R CONECT 1H5R 1 C5R CONECT 2H5R 1 C5R CONECT 8HOR 1 O8R CONECT H2B 1 C2B CONECT H4B 1 C4B CONECT H7B 1 C7B CONECT 1HO5 1 C5O CONECT 2HO5 1 C5O CONECT 3HO5 1 C5O CONECT H6B 1 C6B END HET B1M 177 HETSYN B1M FACTOR IIIM HETNAM B1M CO-5-METHOXYBENZIMIDAZOLYLCOBAMIDE FORMUL B1M C61 H86 N13 O15 CO1 P1 RESIDUE B1V 35 CONECT F27 1 C24 CONECT C24 4 F27 C9 F25 F26 CONECT F25 1 C24 CONECT F26 1 C24 CONECT C9 3 C24 C7 N11 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 1H15 2H15 C16 CONECT C16 3 C15 O23 N17 CONECT O23 1 C16 CONECT N17 3 C16 C22 C18 CONECT C18 4 N17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 N17 C21 1H22 2H22 CONECT H13 1 O13 CONECT H7 1 C7 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 END HET B1V 35 HETSYN B1V 2-[(2-OXO-2-PIPERIDIN-1-YLETHYL)THIO]-6- HETSYN 2 B1V (TRIFLUOROMETHYL)PYRIMIDIN-4(1H)-ONE HETNAM B1V 2-[(2-OXO-2-PIPERIDIN-1-YLETHYL)SULFANYL]-6- HETNAM 2 B1V (TRIFLUOROMETHYL)PYRIMIDIN-4-OL FORMUL B1V C12 H14 N3 O2 F3 S1 RESIDUE B22 57 CONECT S 4 C4 O1 O2 N1 CONECT O1 1 S CONECT O2 1 S CONECT N1 3 S 2HN1 1HN1 CONECT C1 3 C7 C2 C6 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 2H7 1H7 CONECT C8 4 C7 N9 2H8 1H8 CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 C11 O10 CONECT O10 1 C10 CONECT C11 3 C10 C16 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N17 C16 CONECT C16 3 C11 C15 H16 CONECT N17 3 C15 C18 HN17 CONECT C18 3 N17 C19 O18 CONECT O18 1 C18 CONECT C19 4 C18 N20 2H19 1H19 CONECT N20 3 C19 C23 C21 CONECT C21 4 N20 C22 2H21 1H21 CONECT C22 3 C21 OXA OXB CONECT OXA 1 C22 CONECT OXB 2 C22 CU CONECT C23 4 N20 C24 2H23 1H23 CONECT C24 3 C23 OXC OXD CONECT OXC 1 C24 CONECT OXD 2 C24 CU CONECT CU 2 OXB OXD CONECT HN17 1 N17 CONECT 2HN1 1 N1 CONECT 1HN1 1 N1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT HN9 1 N9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 2H21 1 C21 CONECT 1H21 1 C21 END HET B22 57 HETNAM B22 [2,2'-{[2-({3-[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL} HETNAM 2 B22 AMINO)CARBONYL]PHENYL}AMINO)-2-OXOETHYL]IMINO} HETNAM 3 B22 DIACETATO(2-)-KAPPAO]COPPER FORMUL B22 C21 H22 N4 O8 CU1 S1 RESIDUE B2A 14 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB B HA CONECT CB 4 CA 1HB 2HB 3HB CONECT B 3 CA O1 O2 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 3HB 1 CB CONECT HO1 1 O1 CONECT HO2 1 O2 END HET B2A 14 HETNAM B2A ALANINE BORONIC ACID FORMUL B2A C2 H8 N1 O2 B1 RESIDUE B2F 24 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB B HA CONECT CB 4 CA CG 1HB 2HB 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 N1 O2 B1 RESIDUE B2G 45 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 1H6A 2H6A 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 H1B O5B CONECT C2B 4 C1B C3B HD O2B CONECT C3B 4 C2B C4B HE O3B CONECT C4B 4 C3B C5B HF O4B CONECT C5B 4 C4B C6B H5B O5B CONECT C6B 4 C5B 1H6B 2H6B O6B 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 HA 1 O1A CONECT H3A 1 C3A CONECT HB 1 O2A CONECT H4A 1 C4A CONECT HC 1 O3A CONECT H5A 1 C5A CONECT 1H6A 1 C6A CONECT 2H6A 1 C6A CONECT H6A 1 O6A CONECT H1B 1 C1B CONECT H5B 1 C5B CONECT H2B 1 O2B CONECT HD 1 C2B CONECT H3B 1 O3B CONECT HE 1 C3B CONECT H4B 1 O4B CONECT HF 1 C4B CONECT H6B 1 O6B CONECT 1H6B 1 C6B CONECT 2H6B 1 C6B 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 1HN 2HN CONECT CA 4 N CB B HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB CD1 1HG1 2HG1 CONECT CG2 4 CB 1HG2 2HG2 3HG2 CONECT CD1 4 CG1 1HD1 2HD1 3HD1 CONECT B 3 CA O1 O2 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 1 CG2 CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT HO1 1 O1 CONECT HO2 1 O2 END HET B2I 23 HETNAM B2I ISOLEUCINE BORONIC ACID FORMUL B2I C5 H14 N1 O2 B1 RESIDUE B2V 20 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB B HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB 1HG1 2HG1 3HG1 CONECT CG2 4 CB 1HG2 2HG2 3HG2 CONECT B 3 CA O1 O2 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 3HG1 1 CG1 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 1 CG2 CONECT HO1 1 O1 CONECT HO2 1 O2 END HET B2V 20 HETNAM B2V VALINE BORONIC ACID FORMUL B2V C4 H12 N1 O2 B1 RESIDUE B30 40 CONECT S 4 C4 O1 O2 N1 CONECT O1 1 S CONECT O2 1 S CONECT N1 3 S 2HN1 1HN1 CONECT C1 3 C7 C6 C2 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 N8 O7 CONECT O7 1 C7 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 C10 2H9 1H9 CONECT C10 4 C9 N11 2H10 1H10 CONECT N11 3 C10 C12 C14 CONECT C12 4 N11 C13 2H12 1H12 CONECT C13 3 C12 OXB OXA CONECT OXA 1 C13 CONECT OXB 2 C13 CU CONECT C14 4 N11 C15 2H14 1H14 CONECT C15 3 C14 OXC OXD CONECT OXC 2 C15 CU CONECT OXD 1 C15 CONECT CU 2 OXB OXC CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 END HET B30 40 HETNAM B30 {2,2'-[(2-{[4-(AMINOSULFONYL)BENZOYL]AMINO}ETHYL) HETNAM 2 B30 IMINO]DIACETATO(2-)-KAPPAO}COPPER FORMUL B30 C13 H15 N3 O7 S1 CU1 RESIDUE B33 41 CONECT C10 4 N11 C9 1H10 2H10 CONECT C12 4 C13 N11 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 N3 1H2 2H2 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 N7 1H6 2H6 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C9 1H8 2H8 CONECT C9 4 C10 C8 1H9 2H9 CONECT N11 3 C10 C12 HN11 CONECT C14 4 C13 1H14 2H14 3H14 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HN3 1 N3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HN7 1 N7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT HN11 1 N11 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 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 B3H 51 CONECT O11 1 C11 CONECT C11 3 O11 C12 O41 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 1H19 2H19 3H19 CONECT O21 1 C21 CONECT C21 3 O21 C22 O42 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 1H24 2H24 3H24 CONECT C41 4 O41 C42 1H41 2H41 CONECT O41 2 C11 C41 CONECT C42 4 C41 O42 C43 H42 CONECT O42 2 C21 C42 CONECT C43 4 C42 O43 1H43 2H43 CONECT O43 2 C43 HO43 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 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 H4 1 C4 CONECT HO2 1 O2 END HET B3I 15 HETNAM B3I 2,3,5-TRIIODOBENZOIC ACID FORMUL B3I C7 H3 O2 I3 RESIDUE B3N 47 CONECT O23 1 C13 CONECT C13 3 O23 C14 N12 CONECT C14 3 C13 C19 C15 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 1H22 2H22 3H22 CONECT C21 4 N20 1H21 2H21 3H21 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT N12 3 C13 C10 H12 CONECT C10 4 N12 C9 1H10 2H10 CONECT C9 4 C10 C8 1H9 2H9 CONECT C8 4 C9 C7 1H8 2H8 CONECT C7 4 C8 C6 1H7 2H7 CONECT C6 4 C7 C5 1H6 2H6 CONECT C5 4 C6 C1 1H5 2H5 CONECT C1 4 C5 O2 N3 H1 CONECT O2 2 C1 HO2 CONECT N3 2 C1 O4 CONECT O4 1 N3 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H12 1 N12 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H1 1 C1 CONECT HO2 1 O2 END HET B3N 47 HETNAM B3N 4-DIMETHYLAMINO-N-(6-HYDROXYCARBAMOYETHYL)BENZAMIDE-N- HETNAM 2 B3N HYDROXY-7-(4-DIMETHYLA MINOBENZOYL)AMINOHEPTANAMIDE FORMUL B3N C16 H25 N3 O3 RESIDUE B3P 45 CONECT C1 4 C2 C3 1H1 2H1 CONECT C2 4 C1 N2 1H2 2H2 CONECT C3 4 C1 N1 1H3 2H3 CONECT N1 3 C3 C4 HN1 CONECT C4 4 N1 C5 C6 C7 CONECT C5 4 C4 O4 1H5 2H5 CONECT C6 4 C4 O5 1H6 2H6 CONECT C7 4 C4 O6 1H7 2H7 CONECT N2 3 C2 C8 HN2 CONECT C8 4 N2 C9 C10 C11 CONECT C9 4 C8 O1 1H9 2H9 CONECT C10 4 C8 O2 1H10 2H10 CONECT C11 4 C8 O3 1H11 2H11 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 HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT HN1 1 N1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 END HET B3P 45 HETNAM B3P 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)- HETNAM 2 B3P PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL FORMUL B3P C11 H26 N2 O6 RESIDUE B4G 64 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 1HJ6 2HJ6 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 1HQ6 2HQ6 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 2 C5A O6 CONECT O6 2 C6A H6 CONECT H1 1 O1 CONECT H1A 1 C1A CONECT H2 1 O2 CONECT H2A 1 C2A CONECT H3 1 O3 CONECT H3A 1 C3A CONECT HJ1 1 CJ1 CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6 1 O6 CONECT HJ2 1 CJ2 CONECT HJ3 1 CJ3 CONECT HA 1 OJ2 CONECT HJ4 1 CJ4 CONECT HB 1 OJ3 CONECT HJ5 1 CJ5 CONECT 1HJ6 1 CJ6 CONECT 2HJ6 1 CJ6 CONECT HJ6 1 OJ6 CONECT HQ1 1 CQ1 CONECT HQ2 1 CQ2 CONECT HQ3 1 CQ3 CONECT HC 1 OQ2 CONECT HQ4 1 CQ4 CONECT HD 1 OQ3 CONECT HQ5 1 CQ5 CONECT HE 1 OQ4 CONECT 1HQ6 1 CQ6 CONECT 2HQ6 1 CQ6 CONECT HQ6 1 OQ6 END HET B4G 64 HETSYN B4G BETA-1,4-GALACTOTRIOSIDE HETNAM B4G GALACTOTRIOSE FORMUL B4G C18 H30 O16 RESIDUE B4P 81 CONECT PA 4AO5* O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PB PG CONECT PG 4 O3B O3G O1G O2G CONECT O1G 1 PG CONECT O2G 2 PG 2HOG CONECT O3G 2 PG PD CONECT PD 4 O3G O1D O2D BO5* CONECT O1D 1 PD CONECT O2D 2 PD 2HOD CONECT AO5* 2 PA AC5* CONECT AC5* 4AO5* AC4* AH51 AH52 CONECT AC4* 4AC5* AO4* AC3* AH4* CONECT AO4* 2AC4* AC1* CONECT AC3* 4AC4* AO3* AC2* AH3* CONECT AO3* 2AC3* AHO3 CONECT AC2* 4AC3* AO2* AC1* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC1* 4AO4* AC2* AN9 AH1* CONECT AN9 3AC1* AC8 AC4 CONECT AC8 3AN9 AN7 AH8 CONECT AN7 2AC8 AC5 CONECT AC5 3AN7 AC6 AC4 CONECT AC6 3AC5 AN6 AN1 CONECT AN6 3AC6 AH61 AH62 CONECT AN1 2AC6 AC2 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN9 AC5 AN3 CONECT BO5* 2 PD BC5* CONECT BC5* 4BO5* BC4* BH51 BH52 CONECT BC4* 4BC5* BO4* BC3* BH4* CONECT BO4* 2BC4* BC1* CONECT BC3* 4BC4* BO3* BC2* BH3* CONECT BO3* 2BC3* BHO3 CONECT BC2* 4BC3* BO2* BC1* BH2* CONECT BO2* 2BC2* BHO2 CONECT BC1* 4BO4* BC2* BN9 BH1* CONECT BN9 3BC1* BC8 BC4 CONECT BC8 3BN9 BN7 BH8 CONECT BN7 2BC8 BC5 CONECT BC5 3BN7 BC6 BC4 CONECT BC6 3BC5 BN6 BN1 CONECT BN6 3BC6 BH61 BH62 CONECT BN1 2BC6 BC2 CONECT BC2 3BN1 BN3 BH2 CONECT BN3 2BC2 BC4 CONECT BC4 3BN9 BC5 BN3 CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 2HOG 1 O2G CONECT 2HOD 1 O2D CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT AH4* 1AC4* CONECT AH3* 1AC3* CONECT AHO3 1AO3* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH1* 1AC1* CONECT AH8 1AC8 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH2 1AC2 CONECT BH51 1BC5* CONECT BH52 1BC5* CONECT BH4* 1BC4* CONECT BH3* 1BC3* CONECT BHO3 1BO3* CONECT BH2* 1BC2* CONECT BHO2 1BO2* CONECT BH1* 1BC1* CONECT BH8 1BC8 CONECT BH61 1BN6 CONECT BH62 1BN6 CONECT BH2 1BC2 END HET B4P 81 HETNAM B4P BIS(ADENOSINE)-5'-TETRAPHOSPHATE FORMUL B4P C20 H28 N10 O19 P4 RESIDUE B7G 45 CONECT C5 4 O5 C4 C6 1H5 CONECT O5 2 C5 C1 CONECT C1 4 O5 C2 O1 1H1 CONECT C2 4 C1 C3 O2 1H2 CONECT C3 4 C2 C4 O3 1H3 CONECT C4 4 C5 C3 O4 1H4 CONECT C6 4 C5 O6 1H6 2H6 CONECT O1 2 C1 C7 CONECT C7 4 O1 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O6 2 C6 HO6 CONECT C13 4 C12 1H13 2H13 3H13 CONECT HO6 1 O6 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 1H4 1 C4 CONECT HO4 1 O4 CONECT 1H3 1 C3 CONECT HO3 1 O3 CONECT 1H2 1 C2 CONECT HO2 1 O2 CONECT 1H1 1 C1 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 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 C7 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C66 CONECT C7 3 C4 N8 O7 CONECT O7 1 C7 CONECT N8 3 C7 C8 HN8 CONECT C8 4 N8 C14 C9 H8 CONECT C9 4 C8 O9 H9 C10 CONECT C10 4 C9 1H10 2H10 C11 CONECT C11 4 C10 1H11 2H11 C12 CONECT C12 4 C11 1H12 2H12 N13 CONECT N13 3 C12 H13 C14 CONECT O9 2 C9 C15 CONECT C14 4 C8 N13 1H14 2H14 CONECT C15 3 O9 C16 O15 CONECT O15 1 C15 CONECT C16 3 C15 C21 C17 CONECT C17 3 C16 H17 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C22 C20 CONECT C20 3 C19 H20 C21 CONECT C21 3 C16 C20 H21 CONECT C22 3 C19 C23 O22 CONECT O22 1 C22 CONECT C23 3 C22 C29 C24 CONECT C24 3 C23 H24 C26 CONECT C26 3 C24 O26 C27 CONECT O26 2 C26 C30 CONECT C27 3 C26 H27 C28 CONECT C28 3 C27 C29 H28 CONECT C29 3 C23 C28 O29 CONECT O29 2 C29 H29 CONECT C66 4 C6 H66 C72 C71 CONECT C71 4 C66 1H71 2H71 C81 CONECT C72 4 C66 1H72 2H72 3H72 CONECT C81 4 C71 1H81 2H81 3H81 CONECT C30 4 O26 1H30 2H30 3H30 CONECT H29 1 O29 CONECT H24 1 C24 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 N13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H8 1 C8 CONECT HN8 1 N8 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HO1 1 O1 CONECT H5 1 C5 CONECT H66 1 C66 CONECT 1H72 1 C72 CONECT 2H72 1 C72 CONECT 3H72 1 C72 CONECT 1H71 1 C71 CONECT 2H71 1 C71 CONECT 1H81 1 C81 CONECT 2H81 1 C81 CONECT 3H81 1 C81 END HET B8L 77 HETSYN B8L BALANOL ANALOG 8 HETNAM B8L 3-[(3-SEC-BUTYL-4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4- HETNAM 2 B8L (2-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 1H17 2H17 3H17 CONECT C18 4 C16 1H18 2H18 3H18 CONECT C19 4 C16 1H19 2H19 3H19 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 1H25 2H25 3H25 CONECT O41 2 C6 C42 CONECT C42 4 O41 C43 1H42 2H42 CONECT C43 4 C42 N44 1H43 2H43 CONECT N44 3 C43 C45 C49 CONECT C45 4 N44 C46 1H45 2H45 CONECT C46 4 C45 O47 1H46 2H46 CONECT O47 2 C46 C48 CONECT C48 4 O47 C49 1H48 2H48 CONECT C49 4 N44 C48 1H49 2H49 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H2 1 N2 CONECT H9 1 N9 CONECT H14 1 C14 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H20 1 C20 CONECT H21 1 C21 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 END HET B96 76 HETNAM B96 1-(5-TERT-BUTYL-2-P-TOLYL-2H-PYRAZOL-3-YL)-3-[4-(2- HETNAM 2 B96 MORPHOLIN-4-YL-ETHOXY)-NAPHTHALEN-1-YL]-UREA FORMUL B96 C31 H37 N5 O3 RESIDUE B9A 114 CONECT AC1 3AC2 AC13 AH1 CONECT AC2 3AC1 AC3 AH2 CONECT AC3 3AC2 AC4 AH3 CONECT AC4 3AC3 AC14 C28 CONECT AC5 3AC6 AC11 AH5 CONECT AC6 3AC5 AC7 AH6 CONECT AC7 3AC6 AC8 AH7 CONECT AC8 3AC7 AC12 AH8 CONECT AC9 3AC12 AC13 AN9 CONECT AN9 3AC9 C15 AH9 CONECT AN10 2AC11 AC14 CONECT AC11 3AC5 AN10 AC12 CONECT AC12 3AC8 AC9 AC11 CONECT AC13 3AC1 AC9 AC14 CONECT AC14 3AC4 AN10 AC13 CONECT C15 4AN9 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 N18 1H17 2H17 CONECT N18 3 C17 C19 H18 CONECT C19 4 N18 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 N23 1H22 2H22 CONECT N23 3 C22 C24 H23 CONECT C24 4 N23 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 BN9 1H26 2H26 CONECT C28 4AC4 S29 1H28 2H28 CONECT S29 2 C28 C30 CONECT C30 4 S29 C31 1H30 2H30 CONECT C31 4 C30 N32 1H31 2H31 CONECT N32 3 C31 C33 H32 CONECT C33 3 N32 O34 C35 CONECT O34 1 C33 CONECT C35 4 C33 C36 1H35 2H35 CONECT C36 4 C35 C37 1H36 2H36 CONECT C37 3 C36 O38 N39 CONECT O38 1 C37 CONECT N39 3 C37 C40 H39 CONECT C40 4 N39 C41 1H40 2H40 CONECT C41 4 C40 S42 1H41 2H41 CONECT S42 2 C41 C43 CONECT C43 4 S42 BC5 1H43 2H43 CONECT BC1 3BC2 BC13 BH1 CONECT BC2 3BC1 BC3 BH2 CONECT BC3 3BC2 BC4 BH3 CONECT BC4 3BC3 BC14 BH4 CONECT BC5 3 C43 BC6 BC11 CONECT BC6 3BC5 BC7 BH6 CONECT BC7 3BC6 BC8 BH7 CONECT BC8 3BC7 BC12 BH8 CONECT BC9 3BC12 BC13 BN9 CONECT BN10 2BC11 BC14 CONECT BC11 3BC5 BN10 BC12 CONECT BC12 3BC8 BC9 BC11 CONECT BC13 3BC1 BC9 BC14 CONECT BC14 3BC4 BN10 BC13 CONECT BN9 3 C26 BC9 BH9 CONECT AH1 1AC1 CONECT AH2 1AC2 CONECT AH3 1AC3 CONECT AH5 1AC5 CONECT AH6 1AC6 CONECT AH7 1AC7 CONECT AH8 1AC8 CONECT AH9 1AN9 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H18 1 N18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H23 1 N23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT H32 1 N32 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT H39 1 N39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT BH1 1BC1 CONECT BH2 1BC2 CONECT BH3 1BC3 CONECT BH4 1BC4 CONECT BH6 1BC6 CONECT BH7 1BC7 CONECT BH8 1BC8 CONECT BH9 1BN9 END HET B9A 114 HETNAM B9A MACROCYCLIC-BIS-9-AMINO-ACRIDINE FORMUL B9A C46 H56 N8 O2 S2 RESIDUE BA 1 CONECT BA 0 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 1H2 2H2 CONECT C3 4 N1' C2 C4 H3 CONECT C4 4 C3 C5 2O1A H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 N1 C6 1H7 2H7 CONECT 2O1A 2 C4 C1" CONECT C1" 32O1A 2O1B C2" CONECT 2O1B 1 C1" CONECT C2" 3 C1" C3" C7" CONECT C3" 3 C2" C4" H3" CONECT C4" 3 C3" O4" C5" CONECT O4" 2 C4" "HO4 CONECT C5" 3 C4" C6" C8" CONECT C6" 3 C5" O6" C7" CONECT O6" 2 C6" "HO6 CONECT C7" 3 C2" C6" H7" CONECT C8" 3 C5" O8" C9" CONECT O8" 1 C8" CONECT C9" 3 C8" 2C10 2C14 CONECT 2C10 3 C9" 2O10 2C11 CONECT 2O10 22C10 AH2O CONECT 2C11 32C10 2C12 2H11 CONECT 2C12 32C11 2C13 2H12 CONECT 2C13 32C12 2C14 2H13 CONECT 2C14 3 C9" 2C13 2C15 CONECT 2C15 32C14 2O15 2O16 CONECT 2O15 22C15 FH2O CONECT 2O16 12C15 CONECT 'HO5 1 O5' CONECT 'HN1 1 N1' CONECT HN1 1 N1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT "HO4 1 O4" CONECT "HO6 1 O6" CONECT AH2O 12O10 CONECT FH2O 12O15 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H3" 1 C3" CONECT H7" 1 C7" CONECT 2H11 12C11 CONECT 2H12 12C12 CONECT 2H13 12C13 END HET BA1 66 HETNAM BA1 BALANOL FORMUL BA1 C28 H26 N2 O10 RESIDUE BA3 76 CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A H8A N7A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C4A C6A CONECT C6A 3 C5A N1A N6A CONECT N6A 3 C6A 1H6A 2H6A 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 PE C5B CONECT C5B 4 O5B 1H5B 2H5B C4B CONECT C4B 4 C5B H4B O4B C3B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B C2B H3B O3B CONECT O3B 2 C3B H3 CONECT C2B 4 C3B C1B H2B O2B CONECT O2B 2 C2B H2 CONECT C1B 4 N9A O4B C2B H1B CONECT PE 4 O5B O3E O1E O2E CONECT O1E 1 PE CONECT O2E 2 PE H2E CONECT O3E 2 PE PF CONECT PF 4 O3E O3F O1F O2F CONECT O1F 1 PF CONECT O2F 2 PF H2F CONECT O3F 2 PF PG CONECT PG 4 O3F O5D O1G O2G CONECT O1G 1 PG CONECT O2G 2 PG H2G CONECT O5D 2 PG C5D CONECT C5D 4 O5D C4D 1H5D 2H5D CONECT C4D 4 C5D O4D H4D C3D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D C2D H3D O3D CONECT O3D 2 C3D H4 CONECT C2D 4 C3D O2D H1 C1D CONECT O2D 2 C2D H2D CONECT C1D 4 O4D C2D H1D N9G CONECT N9G 3 C1D C8G C4G CONECT C8G 3 N9G H8G N7G CONECT N7G 2 C8G C5G CONECT C5G 3 N7G C4G C6G CONECT C6G 3 C5G N1G N6G CONECT N6G 3 C6G 1H6G 2H6G CONECT N1G 2 C6G C2G CONECT C2G 3 N1G N3G H5 CONECT N3G 2 C2G C4G CONECT C4G 3 N9G C5G N3G CONECT H2D 1 O2D CONECT H1 1 C2D CONECT H1D 1 C1D CONECT H4D 1 C4D CONECT 1H5D 1 C5D CONECT 2H5D 1 C5D CONECT H2G 1 O2G CONECT H2F 1 O2F CONECT H2E 1 O2E CONECT 1H5B 1 C5B CONECT 2H5B 1 C5B CONECT H4B 1 C4B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H2A 1 C2A CONECT 1H6A 1 N6A CONECT 2H6A 1 N6A CONECT H2B 1 C2B CONECT H2 1 O2B CONECT H3B 1 C3B CONECT H3 1 O3B CONECT H3D 1 C3D CONECT H4 1 O3D CONECT H8G 1 C8G CONECT H5 1 C2G CONECT 1H6G 1 N6G CONECT 2H6G 1 N6G END HET BA3 76 HETNAM BA3 BIS(ADENOSINE)-5'-TRIPHOSPHATE FORMUL BA3 C20 H27 N10 O16 P3 RESIDUE BAA 39 CONECT N3 3 C1 1HN3 2HN3 CONECT C1 3 N3 O1 CA1 CONECT O1 1 C1 CONECT CA1 4 C1 CB1 N1 HA1 CONECT CB1 4 CA1 1HB1 2HB1 3HB1 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 1HB2 2HB2 3HB2 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 1H41 2H41 3H41 CONECT C42 4 C4 1H42 2H42 3H42 CONECT C43 4 C4 1H43 2H43 3H43 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT HA1 1 CA1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 3HB1 1 CB1 CONECT HN1 1 N1 CONECT HA2 1 CA2 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 3HB2 1 CB2 CONECT HN2 1 N2 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 3H43 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 N3 N4 C9 CONECT C9 4 C8 C8' 1H9 2H9 CONECT N1 3 C7 1HN1 2HN1 CONECT N2 3 C7 1HN2 2HN2 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' 1H1' 2H1' CONECT N2' 3 C7' 1H2' 2H2' CONECT N3' 3 C4' C8' 'HN3 CONECT N4' 3 C5' C8' 'HN4 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN4 1 N4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H1' 1 N1' CONECT 2H1' 1 N1' CONECT 1H2' 1 N2' CONECT 2H2' 1 N2' CONECT 'HN3 1 N3' CONECT 'HN4 1 N4' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H6' 1 C6' END HET BAB 44 HETNAM BAB BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANE FORMUL BAB C17 H19 N8 2+ RESIDUE BAC 19 CONECT C1 3 O1 N2 H1 CONECT O1 1 C1 CONECT N2 3 C1 C3 HN2 CONECT C3 4 N2 C4 1H3 2H3 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 1H3 1 C3 CONECT 2H3 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 N1 O1 I1 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 1HB1 2HB1 3HB1 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 1HB2 2HB2 3HB2 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 1H41 2H41 3H41 CONECT C42 4 C4 1H42 2H42 3H42 CONECT C43 4 C4 1H43 2H43 3H43 CONECT HN3 1 N3 CONECT H1 1 C1 CONECT HA1 1 CA1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 3HB1 1 CB1 CONECT HN1 1 N1 CONECT HA2 1 CA2 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 3HB2 1 CB2 CONECT HN2 1 N2 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 3H43 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 N16 C10 CONECT C10 3 C8 C12 C11 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 1H18 2H18 CONECT O2 2 C1 HO2 CONECT C3 4 C17 C4 1H3 2H3 CONECT C4 4 C3 CD 1H4 2H4 CONECT CD 4 C4 NE 1HD 2HD CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH2 NH1 CONECT NH2 3 CZ 1HH2 2HH2 CONECT NH1 2 CZ HH1 CONECT 1H18 1 N18 CONECT 2H18 1 N18 CONECT HO2 1 O2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT HNE 1 NE CONECT 1HH2 1 NH2 CONECT 2HH2 1 NH2 CONECT HH1 1 NH1 CONECT H16 1 N16 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H11 1 C11 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 HC2 C3 CONECT C3 3 C2 HC3 C4 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 C9 CONECT C9 4 C8 C8' O91 O92 CONECT N1 3 C7 1HN1 2HN1 CONECT N2 3 C7 1HN2 2HN2 CONECT N3 2 C4 C8 CONECT N4 3 C5 C8 HN4 CONECT C1' 3 C2' C6' C7' CONECT C2' 3 C1' 'HC2 C3' CONECT C3' 3 C2' 'HC3 C4' 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' 1H1' 2H1' CONECT N2' 3 C7' 1H2' 2H2' 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 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN4 1 N4 CONECT 'HC2 1 C2' CONECT 'HC3 1 C3' CONECT 'HC6 1 C6' CONECT 1H1' 1 N1' CONECT 2H1' 1 N1' CONECT 1H2' 1 N2' CONECT 2H2' 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 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 C8 3 N3 N4 C9 CONECT C9 4 C8 C8' 1H9 2H9 CONECT N1 3 C7 1HH1 2HH1 CONECT N2 3 C7 1HH2 2HH2 CONECT N3 3 C4 C8 HN3 CONECT N4 3 C5 C8 HN4 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 1HH1 1 N1 CONECT 2HH1 1 N1 CONECT 1HH2 1 N2 CONECT 2HH2 1 N2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H6' 1 C6' CONECT 'HN3 1 N3' END HET BAI 38 HETSYN BAI HEMI-BABIM HETNAM BAI (5-AMIDINO-2-BENZIMIDAZOLYL)(2-BENZIMIDAZOLYL)METHANE FORMUL BAI C16 H16 N6 1+ 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 N3 N4 C9 CONECT C9 3 C8 C8' O9 CONECT N1 3 C7 1HH1 2HH1 CONECT N2 3 C7 1HH2 2HH2 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' 1H1' 2H1' CONECT N2' 3 C7' 1H2' 2H2' 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 1HH1 1 N1 CONECT 2HH1 1 N1 CONECT 1HH2 1 N2 CONECT 2HH2 1 N2 CONECT HN4 1 N4 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H6' 1 C6' CONECT 1H1' 1 N1' CONECT 2H1' 1 N1' CONECT 1H2' 1 N2' CONECT 2H2' 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 1HN 2HN CONECT CB 4 N CA 1HB 2HB CONECT CA 4 CB C 1HA 2HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HA 1 CA CONECT 2HA 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 1HC2 CONECT C3 3 C2 C4 1HC3 CONECT C4 3 C3 C5 1HC4 CONECT C5 3 C4 C6 1HC5 CONECT C6 3 C1 C5 1HC6 CONECT C 3 C1 N1 N2 CONECT N1 3 C 1HN1 2HN1 CONECT N2 3 C 1HN2 2HN2 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1HC2 1 C2 CONECT 1HC3 1 C3 CONECT 1HC4 1 C4 CONECT 1HC5 1 C5 CONECT 1HC6 1 C6 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 6H 7H 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 3H2 4H2 5H2 CONECT C3 3 CA3 O3 N4 CONECT O3 1 C3 CONECT N4 3 C3 CA4 H28 CONECT CA4 4 N4 C4 9H2 9H3 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 6H 1 CB2 CONECT 7H 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 3H2 1 CB3 CONECT 4H2 1 CB3 CONECT 5H2 1 CB3 CONECT H28 1 N4 CONECT 9H2 1 CA4 CONECT 9H3 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 1HN2 2HN2 CONECT N3 2 C4 C8 CONECT N4 3 C5 HN4 C8 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' 1H2' 2H2' CONECT N3' 2 C4' C8' CONECT N4' 3 C5' 'HN4 C8' CONECT C8' 3 N3' N4' C9 CONECT C9 3 C8 C8' O9 CONECT O9 1 C9 CONECT H1' 1 N1' CONECT 1H2' 1 N2' CONECT 2H2' 1 N2' CONECT 'HN4 1 N4' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H6' 1 C6' CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 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 C2' O1' H1' CONECT O1' 2 C1' HO1 CONECT C2' 4 C1' C3' O2' H2' CONECT O2' 2 C2' HO2 CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3 CONECT C4' 4 C6 C3' 1H4' 2H4' 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 1H4' 1 C4' CONECT 2H4' 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 1H3 2H3 CONECT C4 4 C' C5 O1 H4 CONECT C5 4 C3 C4 O' H5 CONECT C6 4 C2 C7 1H6 2H6 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 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 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- HETNAM 2 BAR DICARBOXYLIC ACID FORMUL BAR C10 H12 O6 RESIDUE BAS 25 CONECT C1 3 O1 N2 1HC1 CONECT O1 1 C1 CONECT N2 3 C1 C3 HN2 CONECT C3 4 N2 C31 C4 HC3 CONECT C31 4 C3 C32 1H31 2H31 CONECT C32 4 C31 1H32 2H32 3H32 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 1HC1 1 C1 CONECT HN2 1 N2 CONECT HC3 1 C3 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 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 1H3 2H3 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 1H9 2H9 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT C12 4 C10 1H12 2H12 3H12 CONECT C13 3 C8 N2 O3 CONECT C14 4 C15 C17 N2 H14 CONECT C15 3 C14 N3 O4 CONECT C16 4 N3 1H16 2H16 3H16 CONECT C17 4 C14 C18 1H17 2H17 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 1H3 1 C3 CONECT 2H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT H14 1 C14 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 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- HETNAM 2 BAT THIENYLTHIOMETHYL)SUCCINYL-L-PHENYLALANINE-N- HETNAM 3 BAT METHYLAMIDE FORMUL BAT C23 H31 N3 O4 S2 RESIDUE BAU 36 CONECT OAC 2 CAJ HAC CONECT CAJ 4 OAC CAK 1HAJ 2HAJ CONECT CAK 4 CAJ OAO 1HAK 2HAK CONECT OAO 2 CAK CAM CONECT CAM 4 OAO NAT 1HAM 2HAM 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 1HAL 2HAL 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 1HAJ 1 CAJ CONECT 2HAJ 1 CAJ CONECT 1HAK 1 CAK CONECT 2HAK 1 CAK CONECT 1HAM 1 CAM CONECT 2HAM 1 CAM CONECT HAN 1 NAN CONECT HAI 1 CAI CONECT 1HAL 1 CAL CONECT 2HAL 1 CAL CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET BAU 36 HETNAM BAU 1-((2-HYDROXYETHOXY)METHYL)-5-BENZYLPYRIMIDINE-2,4(1H, HETNAM 2 BAU 3H)-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 1H31 2H31 3H31 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 H12 1 N12 CONECT H4 1 C4 CONECT H14 1 N14 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H30 1 N30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 END HET BAX 48 HETNAM BAX 4-{4-[({[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]AMINO} HETNAM 2 BAX CARBONYL)AMINO]PHENOXY}-N-METHYLPYRIDINE-2-CARBOXAMIDE FORMUL BAX C21 H16 N4 O3 CL1 F3 RESIDUE BAY 162 CONECT C1 4 C4 1H1 2H1 3H1 CONECT C2 4 C4 1H2 2H2 3H2 CONECT C3 4 C4 1H3 2H3 3H3 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 1H8 2H8 CONECT C9 4 C8 C10 C21 H9 CONECT C10 4 C9 C11 1H10 2H10 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 1H26 2H26 3H26 CONECT C27 4 C25 1H27 2H27 3H27 CONECT C28 3 C24 N30 O29 CONECT O29 1 C28 CONECT N30 3 C28 C31 HN3 CONECT C31 4 N30 C32 C39 H31 CONECT C32 4 C31 C33 1H32 2H32 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 C41 O40 H39 CONECT O40 2 C39 HO4 CONECT C41 4 C39 C43 O42 H41 CONECT O42 2 C41 HO2 CONECT C43 4 C41 C44 N51 H43 CONECT C44 4 C43 C45 1H44 2H44 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 C54 O53 CONECT O53 1 C52 CONECT C54 4 C52 C55 N58 H54 CONECT C55 4 C54 C56 C57 H55 CONECT C56 4 C55 1H56 2H56 3H56 CONECT C57 4 C55 1H57 2H57 3H57 CONECT N58 3 C54 C59 HN8 CONECT C59 3 N58 C61 O60 CONECT O60 1 C59 CONECT C61 4 C59 C62 C73 H61 CONECT C62 4 C61 C63 1H62 2H62 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 1H73 2H73 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 1H78 2H78 3H78 CONECT C79 4 C77 1H79 2H79 3H79 CONECT C80 4 C77 1H80 2H80 3H80 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 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 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT HN3 1 N30 CONECT H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 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 1H44 1 C44 CONECT 2H44 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 1H56 1 C56 CONECT 2H56 1 C56 CONECT 3H56 1 C56 CONECT 1H57 1 C57 CONECT 2H57 1 C57 CONECT 3H57 1 C57 CONECT HN8 1 N58 CONECT H61 1 C61 CONECT 1H62 1 C62 CONECT 2H62 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 1H73 1 C73 CONECT 2H73 1 C73 CONECT 1H78 1 C78 CONECT 2H78 1 C78 CONECT 3H78 1 C78 CONECT 1H79 1 C79 CONECT 2H79 1 C79 CONECT 3H79 1 C79 CONECT 1H80 1 C80 CONECT 2H80 1 C80 CONECT 3H80 1 C80 END HET BAY 162 HETNAM BAY N-(1-BENZYL-2,3-DIHYDROXY-4-{3-METHYL-2-[2-(2-METHYL- HETNAM 2 BAY PROPANE-2-SULFONYLMETHYL)-3-NAPHTHALEN-1-YL- HETNAM 3 BAY PROPIONYLAMINO]-BUTYRYLAMINO}-5-PHENYL-PENTYL)-3- HETNAM 4 BAY METHYL-2-[2-(2-METHYL-PROPANE-2-SULFONYLMETHYL)-3- HETNAM 5 BAY NAPHTHALEN-1-YL-PROPIONYLAMINO]-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 1HN2 2HN2 CONECT N3 2 C4 C8 CONECT N4 3 C5 HN4 C8 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' 1H2' 2H2' CONECT N3' 3 C4' C8' ZN CONECT N4' 3 C5' 'HN4 C8' CONECT C8' 3 N3' N4' C9 CONECT C9 4 C8 C8' 1H9 2H9 CONECT ZN 1 N3' CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN4 1 N4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H1' 1 N1' CONECT 1H2' 1 N2' CONECT 2H2' 1 N2' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H6' 1 C6' CONECT 'HN4 1 N4' CONECT 1H9 1 C9 CONECT 2H9 1 C9 END HET BAZ 42 HETNAM BAZ BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANE ZINC FORMUL BAZ C17 H16 N8 ZN1 RESIDUE BB1 54 CONECT C2 4 C3 N1 1H2 2H2 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 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 1H10 2H10 3H10 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 1H16 2H16 3H16 CONECT C15 4 N3 1H15 2H15 3H15 CONECT O4 1 C6 CONECT C11 4 C5 C12 C13 C14 CONECT C12 4 C11 1H12 2H12 3H12 CONECT C13 4 C11 1H13 2H13 3H13 CONECT C14 4 C11 1H14 2H14 3H14 CONECT H1 1 C1 CONECT H2 1 O2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 END HET BB1 54 HETSYN BB1 BB-3497 HETNAM BB1 2-[(FORMYL-HYDROXY-AMINO)-METHYL]-HEXANOIC ACID (1- HETNAM 2 BB1 DIMETHYLCARBAMOYL-2,2-DIMETHYL-PROPYL)-AMIDE FORMUL BB1 C16 H31 N3 O4 RESIDUE BB2 62 CONECT C5 4 C3 C6 1H5 2H5 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 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT N14 3 C12 C15 H14 CONECT C15 4 N14 C16 C19 H15 CONECT C16 4 C15 C18 C17 H16 CONECT C18 4 C16 1H18 2H18 3H18 CONECT C17 4 C16 1H17 2H17 3H17 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 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C22 C24 1H25 2H25 CONECT C26 4 C22 O27 1H26 2H26 CONECT O27 2 C26 H27 CONECT HO2 1 O2 CONECT HN1 1 N1 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H14 1 N14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H27 1 O27 END HET BB2 62 HETSYN BB2 2-[(FORMYL-HYDROXY-AMINO)-METHYL]-HEPTANOIC ACID [1- HETSYN 2 BB2 (2-HYDROXYMETHYL-PYRROLIDINE-1-CARBONYL)-2-METHYL- HETSYN 3 BB2 PROPYL]-AMIDE HETNAM BB2 ACTINONIN FORMUL BB2 C19 H35 N3 O5 RESIDUE BB3 45 CONECT BR22 1 C13 CONECT C13 3BR22 C14 C12 CONECT C14 3 C13 C15 O20 CONECT O20 2 C14 H20 CONECT C15 3 C14 C16 BR21 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 C9 O19 CONECT O19 1 C03 CONECT C9 3 C03 C5 C8 CONECT C8 3 C9 C17 O7 CONECT C17 4 C8 C18 1H17 2H17 CONECT C18 4 C17 1H18 2H18 3H18 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 1H01 2H01 3H01 CONECT C02 4 N01 1H02 2H02 3H02 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H16 1 C16 CONECT H20 1 O20 CONECT H12 1 C12 CONECT 1H01 1 C01 CONECT 2H01 1 C01 CONECT 3H01 1 C01 CONECT 1H02 1 C02 CONECT 2H02 1 C02 CONECT 3H02 1 C02 END HET BB3 45 HETNAM BB3 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN- HETNAM 2 BB3 6-SULFONIC ACID DIMETHYLAMIDE FORMUL BB3 C19 H17 N1 O5 BR2 S1 RESIDUE BBA 56 CONECT C8 4 C9 C1 1H8 2H8 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 1HG1 2HG1 CONECT N17 2 C15 HG2 CONECT C18 4 C19 C5 1H18 2H18 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 1HG3 2HG3 CONECT N27 2 C25 HG4 CONECT C1 4 C8 C2 C6 H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C 1H3 2H3 CONECT C 4 C3 C4 1H 2H CONECT C4 4 C C5 1H4 2H4 CONECT C5 4 C18 C4 C6 H5 CONECT C6 3 C1 C5 O7 CONECT O7 1 C6 CONECT 1HG1 1 N16 CONECT 2HG1 1 N16 CONECT HG2 1 N17 CONECT 1HG3 1 N26 CONECT 2HG3 1 N26 CONECT HG4 1 N27 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H11 1 C11 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H 1 C CONECT 2H 1 C CONECT 1H4 1 C4 CONECT 2H4 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 1HAN 2HAN CONECT CAO 4 CAN OAT 1HAO 2HAO CONECT OAT 2 CAO CAR CONECT CAR 4 OAT NBC 1HAR 2HAR 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 1HAQ 2HAQ 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 1HAP 2HAP 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 1HAN 1 CAN CONECT 2HAN 1 CAN CONECT 1HAO 1 CAO CONECT 2HAO 1 CAO CONECT 1HAR 1 CAR CONECT 2HAR 1 CAR CONECT 1HAQ 1 CAQ CONECT 2HAQ 1 CAQ CONECT 1HAP 1 CAP CONECT 2HAP 1 CAP CONECT HAS 1 NAS CONECT HAD 1 OAD CONECT HAH 1 CAH CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAJ 1 CAJ END HET BBB 51 HETNAM BBB 1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)-6- HETNAM 2 BBB HYDROXYPYRIMIDINE-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 1HB 2HB CONECT SG 3 CB C05 O12 CONECT C05 4 SG C08 1H05 2H05 CONECT C 4 CA O 1H 2H CONECT O 2 C HO CONECT C08 4 C05 C09 1H08 2H08 CONECT C09 4 C08 C10 1H09 2H09 CONECT C10 4 C09 N11 1H10 2H10 CONECT N11 3 C10 1H11 2H11 CONECT O12 1 SG CONECT 1H11 1 N11 CONECT 2H11 1 N11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H09 1 C09 CONECT 2H09 1 C09 CONECT 1H08 1 C08 CONECT 2H08 1 C08 CONECT 1H05 1 C05 CONECT 2H05 1 C05 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HN 1 N CONECT 1H 1 C CONECT 2H 1 C CONECT HO 1 O 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 1HC2 CONECT C3 3 C2 C4 1HC3 CONECT C4 3 C3 C5 O7 CONECT C5 3 C4 C6 1HC5 CONECT C6 3 C1 C5 1HC6 CONECT O7 2 C4 C8 CONECT C8 4 O7 1HC8 2HC8 3HC8 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 1H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 3 C14 N16 O18 CONECT N16 3 C15 C17 C7 CONECT C17 4 N12 N16 1H17 2H17 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 1HC7 2HC7 CONECT C9 3 C10 C18 1HC9 CONECT C10 3 C9 C11 1H10 CONECT C11 3 C7 C10 C12 CONECT C12 3 C11 C16 1H12 CONECT C16 3 C12 C18 1H16 CONECT C18 3 C9 C16 1H18 CONECT 1HC9 1 C9 CONECT 1H10 1 C10 CONECT 1H12 1 C12 CONECT 1H16 1 C16 CONECT 1H18 1 C18 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 1HC2 1 C2 CONECT 1HC6 1 C6 CONECT 1HC5 1 C5 CONECT 1HC3 1 C3 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 3HC8 1 C8 CONECT HNA 1 NA CONECT HOA 1 OA 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 HG2 CB2 CONECT CB2 3 OG2 OG1 CA CONECT OG1 1 CB2 CONECT CA 4 CB2 HA N CBZ CONECT CBZ 4 CA 1HBZ 2HBZ 3HBZ CONECT N 3 CA HN C CONECT C 3 N O OEZ CONECT O 1 C CONECT OEZ 2 C CB CONECT CB 4 OEZ 1HB 2HB CG CONECT CG 3 CB CD2 CD1 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 HN 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HE1 1 CE1 CONECT HD1 1 CD1 CONECT 1HBZ 1 CBZ CONECT 2HBZ 1 CBZ CONECT 3HBZ 1 CBZ 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 1H15 2H15 CONECT C16 4 C15 C17 H16 O2 CONECT C17 4 C16 O3 1H17 2H17 CONECT O3 2 C17 HO3 CONECT O2 2 C16 HO2 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 H9 C10 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 HN C3 CONECT C3 3 N C4 C26 CONECT C26 3 C3 C1 F3 CONECT F3 1 C26 CONECT C4 3 C3 H4 C5 CONECT C5 3 C4 H5 C6 CONECT C6 3 C5 I C1 CONECT I 1 C6 CONECT C1 3 C26 C6 H1 CONECT HO3 1 O3 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H16 1 C16 CONECT HO2 1 O2 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT HN2 1 N2 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- HETNAM 2 BBM FLUORO-4-IODOPHENYL)AMINO]BENZAMIDE FORMUL BBM C16 H13 N2 O4 BR1 F3 I1 RESIDUE BBS 28 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 C3 C4 CG CONECT C3 4 C2 1H3 2H3 3H3 CONECT C4 4 C2 1H4 2H4 3H4 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 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 H3 C4 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 1HP2 2HP2 CONECT CP3 4 CP2 CP4 1HP3 2HP3 CONECT CP4 4 CP3 CP5 CP7 HP4 CONECT CP5 4 CP4 CP6 1HP5 2HP5 CONECT CP6 4 NP1 CP5 1HP6 2HP6 CONECT CP7 4 CP4 CP8 1HP7 2HP7 CONECT CP8 4 CP7 OP9 1HP8 2HP8 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 HO9 1 OP9 CONECT 1HP2 1 CP2 CONECT 2HP2 1 CP2 CONECT 1HP3 1 CP3 CONECT 2HP3 1 CP3 CONECT HP4 1 CP4 CONECT 1HP5 1 CP5 CONECT 2HP5 1 CP5 CONECT 1HP6 1 CP6 CONECT 2HP6 1 CP6 CONECT 1HP7 1 CP7 CONECT 2HP7 1 CP7 CONECT 1HP8 1 CP8 CONECT 2HP8 1 CP8 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- HETNAM 2 BBT PHENYL-1H-PYRIMIDINE-4,6-DIONE FORMUL BBT C17 H21 N3 O4 RESIDUE BBU 14 CONECT BR1 1 C1 CONECT C1 4BR1 C2 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 1H4 2H4 3H4 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 END HET BBU 14 HETNAM BBU 1-BROMOBUTANE FORMUL BBU C4 H9 BR1 RESIDUE BBX 8 CONECT BR1 1 C1 CONECT C1 4BR1 C2 1H1 2H1 CONECT C2 4 C1 1H2 2H2 3H2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 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 1H20 2H20 CONECT C21 4 N6 C20 1H21 2H21 CONECT C22 4 N6 C23 1H22 2H22 CONECT C23 4 N5 C22 1H23 2H23 CONECT C24 4 N6 1H24 2H24 3H24 CONECT CN1 4 N 1HN1 2HN1 3HN1 CONECT CN2 4 N 1HN2 2HN2 3HN2 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 H19 1 C19 CONECT HN4 1 N4 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1HN1 1 CN1 CONECT 2HN1 1 CN1 CONECT 3HN1 1 CN1 CONECT 1HN2 1 CN2 CONECT 2HN2 1 CN2 CONECT 3HN2 1 CN2 END HET BBZ 63 HETNAM BBZ 2'-(4-DIMETHYLAMINOPHENYL)-5-(4-METHYL-1-PIPERAZINYL)- HETNAM 2 BBZ 2,5'-BI-BENZIMIDAZOLE FORMUL BBZ C27 H29 N7 RESIDUE BC 43 CONECT C1 3 C2 C14C H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C4B C14C 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 C14B CONECT C9 3 C8B C10 H9 CONECT C10 3 C9 C10A H10 CONECT C10A 3 C10 C11 C14A CONECT C11 4C10A 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 C14A 1H14 2H14 CONECT C14A 3C10A C14 C14B CONECT C14B 3 C8B C14A C14C CONECT C14C 3 C1 C4A C14B 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 HO12 1 O12 CONECT HO13 1 O13 CONECT H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 END HET BC 43 HETNAM BC BENZO[G]CHRYSENE FORMUL BC C22 H18 O3 RESIDUE BC1 42 CONECT O1 2 H1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 H2 H3 C3 CONECT C3 4 C2 H4 H5 N1 CONECT N1 3 C3 H6 C4 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 H7 C9 CONECT C9 3 C8 H8 C10 CONECT C10 3 C9 H9 C11 CONECT C11 3 C10 H10 C12 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 H11 C16 CONECT C16 3 C15 H12 C17 CONECT C17 3 C16 H13 C18 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) HETNAM 2 BC1 CARBONYL]AMINO}PROPANOIC ACID FORMUL BC1 C19 H17 N3 O3 RESIDUE BCA 97 CONECT AN1 2AC2 AC6 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN3 AC5 AN9 CONECT AC5 3AC4 AC6 AN7 CONECT AC6 3AN1 AC5 AN6 CONECT AN6 3AC6 AH61 AH62 CONECT AN7 2AC5 AC8 CONECT AC8 3AN7 AN9 AH8 CONECT AN9 3AC4 AC8 AC1* CONECT AC1* 4AN9 AC2* AO4* AH1* CONECT AC2* 4AC1* AC3* AO2* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC3* 4AC2* AC4* AO3* AH3* CONECT AO3* 2AC3* AP3* CONECT AP3* 4AO3* AO7 AO8 AO9 CONECT AO7 1AP3* CONECT AO8 2AP3* 8HOA CONECT AO9 2AP3* 9HOA CONECT AC4* 4AC3* AC5* AO4* AH4* CONECT AO4* 2AC1* AC4* CONECT AC5* 4AC4* AO5* AH51 AH52 CONECT AO5* 2AC5* AP1 CONECT AP1 4AO5* AO1 AO2 AO3 CONECT AO1 1AP1 CONECT AO2 2AP1 2HOA CONECT AO3 2AP1 AP2 CONECT AP2 4AO3 AO4 AO5 AO6 CONECT AO4 1AP2 CONECT AO5 2AP2 5HOA CONECT AO6 2AP2 PC12 CONECT PC11 4PC10 PC12 PC13 PC14 CONECT PC12 4AO6 PC11 1H12 2H12 CONECT PC13 4PC11 1H13 2H13 3H13 CONECT PC14 4PC11 1H14 2H14 3H14 CONECT PC10 4PC11 PC9 PO10 H10 CONECT PO10 2PC10 HO1 CONECT PC9 3PC10 PO9 PN8 CONECT PO9 1PC9 CONECT PN8 3PC9 PC7 HN8 CONECT PC7 4PN8 PC6 1H7 2H7 CONECT PC6 4PC7 PC5 1H6 2H6 CONECT PC5 3PC6 PN4 PO5 CONECT PO5 1PC5 CONECT PN4 3PC5 PC3 HN4 CONECT PC3 4PN4 PC2 1H3 2H3 CONECT PC2 4PC3 PS1 1H2 2H2 CONECT PS1 2PC2 BC1 CONECT BC1 3PS1 BC2 BO1 CONECT BO1 1BC1 CONECT BC2 3BC1 BC3 BC7 CONECT BC3 3BC2 BC4 BH3 CONECT BC4 3BC3 BC5 BH4 CONECT BC5 3BC4 BC6 BO2 CONECT BO2 2BC5 BHO2 CONECT BC6 3BC5 BC7 BH6 CONECT BC7 3BC2 BC6 BH7 CONECT AH2 1AC2 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH8 1AC8 CONECT AH1* 1AC1* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH3* 1AC3* CONECT 8HOA 1AO8 CONECT 9HOA 1AO9 CONECT AH4* 1AC4* CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT 2HOA 1AO2 CONECT 5HOA 1AO5 CONECT 1H12 1PC12 CONECT 2H12 1PC12 CONECT 1H13 1PC13 CONECT 2H13 1PC13 CONECT 3H13 1PC13 CONECT 1H14 1PC14 CONECT 2H14 1PC14 CONECT 3H14 1PC14 CONECT H10 1PC10 CONECT HO1 1PO10 CONECT HN8 1PN8 CONECT 1H7 1PC7 CONECT 2H7 1PC7 CONECT 1H6 1PC6 CONECT 2H6 1PC6 CONECT HN4 1PN4 CONECT 1H3 1PC3 CONECT 2H3 1PC3 CONECT 1H2 1PC2 CONECT 2H2 1PC2 CONECT BH3 1BC3 CONECT BH4 1BC4 CONECT BHO2 1BO2 CONECT BH6 1BC6 CONECT BH7 1BC7 END HET BCA 97 HETNAM BCA 4-HYDROXYBENZOYL COENZYME A FORMUL BCA C28 H40 N7 O18 P3 S1 RESIDUE BCB 138 CONECT MG 4 N A N B N C N D 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 N A 3MG C1A C4A CONECT C1A 3 CHA N A C2A CONECT C2A 4 C1A C3A CAA H2A CONECT C3A 4 C2A C4A CMA H3A CONECT C4A 3 CHB N A C3A CONECT CMA 4 C3A 1HMA 2HMA 3HMA CONECT CAA 4 C2A CBA 1HAA 2HAA CONECT CBA 4 CAA CGA 1HBA 2HBA CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA C1 CONECT N B 3MG 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 1HMB 2HMB 3HMB CONECT CAB 3 C3B CBB OBB CONECT OBB 1 CAB CONECT CBB 4 CAB 1HBB 2HBB 3HBB CONECT N C 3MG 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 1HMC 2HMC 3HMC CONECT CAC 4 C3C CBC 1HAC 2HAC CONECT CBC 4 CAC 1HBC 2HBC 3HBC CONECT N D 3MG 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 1HMD 2HMD 3HMD 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 1HED 2HED 3HED CONECT C1 4 O2A C2 1H1 2H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 1H4 2H4 3H4 CONECT C5 4 C3 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 1H9 2H9 3H9 CONECT C10 4 C8 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C13 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 1H19 2H19 3H19 CONECT C20 4 C18 1H20 2H20 3H20 CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 3HBB 1 CBB CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 3HBC 1 CBC CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT HBD 1 CBD CONECT 1HED 1 CED CONECT 2HED 1 CED CONECT 3HED 1 CED CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 END HET BCB 138 HETNAM BCB BACTERIOCHLOROPHYLL B FORMUL BCB C55 H72 N4 O6 MG1 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 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 N1 H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 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 1HN2 2HN2 CONECT C10 4 C8 C11 1H10 2H10 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 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1H10 1 C10 CONECT 2H10 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- HETNAM 2 BCC CARBALDEHYDE FORMUL BCC C16 H20 N2 O2 RESIDUE BCD 147 CONECT C11 4 C21 O47 O51 H11 CONECT C21 4 C11 C31 O21 H21 CONECT O21 2 C21 1HO2 CONECT C31 4 C21 C41 O31 H31 CONECT O31 2 C31 1HO3 CONECT C41 4 C31 C51 O41 H41 CONECT O41 2 C41 C12 CONECT C51 4 C41 C61 O51 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 O61 1H61 2H61 CONECT O61 2 C61 1HO6 CONECT C12 4 O41 C22 O52 H12 CONECT C22 4 C12 C32 O22 H22 CONECT O22 2 C22 2HO2 CONECT C32 4 C22 C42 O32 H32 CONECT O32 2 C32 2HO3 CONECT C42 4 C32 C52 O42 H42 CONECT O42 2 C42 C13 CONECT C52 4 C42 C62 O52 H52 CONECT O52 2 C12 C52 CONECT C62 4 C52 O62 1H62 2H62 CONECT O62 2 C62 2HO6 CONECT C13 4 O42 C23 O53 H13 CONECT C23 4 C13 C33 O23 H23 CONECT O23 2 C23 3HO2 CONECT C33 4 C23 C43 O33 H33 CONECT O33 2 C33 3HO3 CONECT C43 4 C33 C53 O43 H43 CONECT O43 2 C43 C14 CONECT C53 4 C43 C63 O53 H53 CONECT O53 2 C13 C53 CONECT C63 4 C53 O63 1H63 2H63 CONECT O63 2 C63 3HO6 CONECT C14 4 O43 C24 O54 H14 CONECT C24 4 C14 C34 O24 H24 CONECT O24 2 C24 4HO2 CONECT C34 4 C24 C44 O34 H34 CONECT O34 2 C34 4HO3 CONECT C44 4 C34 C54 O44 H44 CONECT O44 2 C44 C15 CONECT C54 4 C44 C64 O54 H54 CONECT O54 2 C14 C54 CONECT C64 4 C54 O64 1H64 2H64 CONECT O64 2 C64 4HO6 CONECT C15 4 O44 C25 O55 H15 CONECT C25 4 C15 C35 O25 H25 CONECT O25 2 C25 5HO2 CONECT C35 4 C25 C45 O35 H35 CONECT O35 2 C35 5HO3 CONECT C45 4 C35 C55 O45 H45 CONECT O45 2 C45 C16 CONECT C55 4 C45 C65 O55 H55 CONECT O55 2 C15 C55 CONECT C65 4 C55 O65 1H65 2H65 CONECT O65 2 C65 5HO6 CONECT C16 4 O45 C26 O56 H16 CONECT C26 4 C16 C36 O26 H26 CONECT O26 2 C26 6HO2 CONECT C36 4 C26 C46 O36 H36 CONECT O36 2 C36 6HO3 CONECT C46 4 C36 C56 O46 H46 CONECT O46 2 C46 C17 CONECT C56 4 C46 C66 O56 H56 CONECT O56 2 C16 C56 CONECT C66 4 C56 O66 1H66 2H66 CONECT O66 2 C66 6HO6 CONECT C17 4 O46 C27 O57 H17 CONECT C27 4 C17 C37 O27 H27 CONECT O27 2 C27 7HO2 CONECT C37 4 C27 C47 O37 H37 CONECT O37 2 C37 7HO3 CONECT C47 4 C37 C57 O47 H47 CONECT O47 2 C11 C47 CONECT C57 4 C47 C67 O57 H57 CONECT O57 2 C17 C57 CONECT C67 4 C57 O67 1H67 2H67 CONECT O67 2 C67 7HO6 CONECT H11 1 C11 CONECT H21 1 C21 CONECT 1HO2 1 O21 CONECT H31 1 C31 CONECT 1HO3 1 O31 CONECT H41 1 C41 CONECT H51 1 C51 CONECT 1H61 1 C61 CONECT 2H61 1 C61 CONECT 1HO6 1 O61 CONECT H12 1 C12 CONECT H22 1 C22 CONECT 2HO2 1 O22 CONECT H32 1 C32 CONECT 2HO3 1 O32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT 1H62 1 C62 CONECT 2H62 1 C62 CONECT 2HO6 1 O62 CONECT H13 1 C13 CONECT H23 1 C23 CONECT 3HO2 1 O23 CONECT H33 1 C33 CONECT 3HO3 1 O33 CONECT H43 1 C43 CONECT H53 1 C53 CONECT 1H63 1 C63 CONECT 2H63 1 C63 CONECT 3HO6 1 O63 CONECT H14 1 C14 CONECT H24 1 C24 CONECT 4HO2 1 O24 CONECT H34 1 C34 CONECT 4HO3 1 O34 CONECT H44 1 C44 CONECT H54 1 C54 CONECT 1H64 1 C64 CONECT 2H64 1 C64 CONECT 4HO6 1 O64 CONECT H15 1 C15 CONECT H25 1 C25 CONECT 5HO2 1 O25 CONECT H35 1 C35 CONECT 5HO3 1 O35 CONECT H45 1 C45 CONECT H55 1 C55 CONECT 1H65 1 C65 CONECT 2H65 1 C65 CONECT 5HO6 1 O65 CONECT H16 1 C16 CONECT H26 1 C26 CONECT 6HO2 1 O26 CONECT H36 1 C36 CONECT 6HO3 1 O36 CONECT H46 1 C46 CONECT H56 1 C56 CONECT 1H66 1 C66 CONECT 2H66 1 C66 CONECT 6HO6 1 O66 CONECT H17 1 C17 CONECT H27 1 C27 CONECT 7HO2 1 O27 CONECT H37 1 C37 CONECT 7HO3 1 O37 CONECT H47 1 C47 CONECT H57 1 C57 CONECT 1H67 1 C67 CONECT 2H67 1 C67 CONECT 7HO6 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 C7 H1 N1 C2 CONECT C2 4 C1 C3 H2 C15 CONECT C3 4 C2 H3 C4 O1 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 N1 C6 H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C1 C6 1H7 2H7 CONECT C8 3 O1 O2 C9 CONECT C9 3 C8 C14 C10 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 O4 O3 CONECT C16 41H16 2H16 3H16 N1 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 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT HO3 1 O3 END HET BCG 40 HETSYN BCG BENZOYLECGONINE HETNAM BCG 3-(BENZOYLOXY)-8-METHYL-8-AZABICYCLO[3.2.1]OCTANE-2- HETNAM 2 BCG CARBOXYLIC ACID FORMUL BCG C16 H19 N1 O4 RESIDUE BCH 32 CONECT C21 41H21 2H21 3H21 C20 CONECT C20 4 C21 1H20 2H20 C19 CONECT C19 4 C20 1H19 2H19 C18 CONECT C18 3 C19 O12 S17 CONECT O12 1 C18 CONECT S17 2 C18 C16 CONECT C16 4 S17 1H16 2H16 C15 CONECT C15 4 C16 1H15 2H15 N14 CONECT N14 4 C15 C13 C22 C11 CONECT C13 4 N14 1H13 2H13 3H13 CONECT C22 4 N14 1H22 2H22 3H22 CONECT C11 4 N14 1H11 2H11 3H11 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 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 N A N B N C N D 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 N A 3MG C1A C4A CONECT C1A 3 CHA N A C2A CONECT C2A 4 C1A C3A CAA H2A CONECT C3A 4 C2A C4A CMA H3A CONECT C4A 3 CHB N A C3A CONECT CMA 4 C3A 1HMA 2HMA 3HMA CONECT CAA 4 C2A CBA 1HAA 2HAA CONECT CBA 4 CAA CGA 1HBA 2HBA CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA C1 CONECT N B 3MG 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 1HMB 2HMB 3HMB CONECT CAB 3 C3B CBB OBB CONECT OBB 1 CAB CONECT CBB 4 CAB 1HBB 2HBB 3HBB CONECT N C 3MG C1C C4C CONECT C1C 3 CHC N C C2C CONECT C2C 4 C1C C3C CMC H2C CONECT C3C 4 C2C C4C CAC H3C CONECT C4C 3 CHD N C C3C CONECT CMC 4 C2C 1HMC 2HMC 3HMC CONECT CAC 4 C3C CBC 1HAC 2HAC CONECT CBC 4 CAC 1HBC 2HBC 3HBC CONECT N D 3MG 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 1HMD 2HMD 3HMD 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 1HED 2HED 3HED CONECT C1 4 O2A C2 1H1 2H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 1H4 2H4 3H4 CONECT C5 4 C3 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 1H9 2H9 3H9 CONECT C10 4 C8 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C13 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 1H19 2H19 3H19 CONECT C20 4 C18 1H20 2H20 3H20 CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 3HBB 1 CBB CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 3HBC 1 CBC CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT HBD 1 CBD CONECT 1HED 1 CED CONECT 2HED 1 CED CONECT 3HED 1 CED CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 END HET BCL 140 HETNAM BCL BACTERIOCHLOROPHYLL A FORMUL BCL C55 H74 N4 O6 MG1 RESIDUE BCM 39 CONECT C5A 31H5A 2H5A C5 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 1H4 2H4 CONECT C3 4 C4 O2 1H3 2H3 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 1HB 2HB 3HB CONECT O2A 2 C2A H2O CONECT C3A 4 C2A O3A 1HA 2HA CONECT O3A 2 C3A H3O CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT HN8 1 N8 CONECT H10 1 N10 CONECT H1A 1 C1A CONECT H1O 1 O1A CONECT H2O 1 O2A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 1HB 1 C2B CONECT 2HB 1 C2B CONECT 3HB 1 C2B CONECT 1HA 1 C3A CONECT 2HA 1 C3A CONECT H3O 1 O3A CONECT HO6 1 O6 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 1H1 2H1 CONECT C2 3 C1 O21 O22 CONECT O21 1 C2 CONECT O22 2 C2 HO2 CONECT C3 4 N1 C4 1H3 2H3 CONECT C4 4 C3 O4 1H4 2H4 CONECT O4 2 C4 HO4 CONECT C5 4 N1 C6 1H5 2H5 CONECT C6 4 C5 O6 1H6 2H6 CONECT O6 2 C6 HO6 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT HO2 1 O22 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT HO4 1 O4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 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 3CL 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 N4 BR1 CL1 RESIDUE BCQ 87 CONECT N3 3 C4 C1 C2 CONECT O6 2 C5 C3 CONECT C2 4 N3 C3 1H2 2H2 CONECT C3 4 O6 C2 1H3 2H3 CONECT C4 4 N3 C5 1H4 2H4 CONECT C5 4 O6 C4 1H5 2H5 CONECT C1 3 N3 N O1 CONECT O1 1 C1 CONECT N 3 C1 CA HN CONECT CA 4 N C03 C HA CONECT O 1 C CONECT C 3 CA O N2 CONECT C03 4 CA S04 1H03 2H03 CONECT C09 4 C12 S04 1H09 2H09 CONECT S04 4 C03 C09 O06 O05 CONECT C12 3 C09 C16 C13 CONECT C16 4 C12 C18 O15 H16 CONECT C13 3 C12 N14 C17 CONECT C18 4 C16 1H18 2H18 3H18 CONECT C17 4 C13 1H17 2H17 3H17 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 CT CB2 HA2 CONECT CB2 4 CA2 CB8 1HB2 2HB2 CONECT CG2 3 CB8 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 CB8 4 CB2 CG2 1HB8 2HB8 CONECT C7A 4 CT S1 1H7A 2H7A CONECT CT 4 CA2 C7A 1HT 2HT CONECT C4A 3 S1 C3A C5A 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT HN 1 N CONECT HA 1 CA CONECT 1H03 1 C03 CONECT 2H03 1 C03 CONECT 1H09 1 C09 CONECT 2H09 1 C09 CONECT H16 1 C16 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT HN14 1 N14 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT 1HB8 1 CB8 CONECT 2HB8 1 CB8 CONECT 1H7A 1 C7A CONECT 2H7A 1 C7A CONECT 1HT 1 CT CONECT 2HT 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- HETNAM 2 BCQ YL]METHYL}SULFONYL)METHYL]-2-OXO-2-({(1S)-3-PHENYL-1- HETNAM 3 BCQ [2-(PHENYLSULFONYL)ETHYL]PROPYL}AMINO)ETHYL]MORPHOLINE HETNAM 4 BCQ -4-CARBOXAMIDE FORMUL BCQ C31 H42 N4 O8 S2 RESIDUE BCR 96 CONECT C1 4 C2 C6 C31 C32 CONECT C2 4 C1 C3 1HC2 2HC2 CONECT C3 4 C2 C4 1HC3 2HC3 CONECT C4 4 C3 C5 1HC4 2HC4 CONECT C5 3 C4 C33 C6 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 CH10 CONECT C11 3 C10 C12 CH11 CONECT C33 4 C5 1H33 2H33 3H33 CONECT C31 4 C1 1H31 2H31 3H31 CONECT C32 4 C1 1H32 2H32 3H32 CONECT C34 4 C9 1H34 2H34 3H34 CONECT C12 3 C11 C13 CH12 CONECT C13 3 C12 C14 C35 CONECT C14 3 C13 C15 CH14 CONECT C15 3 C14 C16 CH15 CONECT C16 3 C15 C17 CH16 CONECT C17 3 C16 C18 CH17 CONECT C18 3 C17 C19 C36 CONECT C19 3 C18 C20 CH19 CONECT C20 3 C19 C21 CH20 CONECT C21 3 C20 C22 CH21 CONECT C22 3 C21 C23 C37 CONECT C23 3 C22 C24 CH23 CONECT C24 3 C23 C25 CH24 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 C38 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 4 C25 C29 C39 C40 CONECT C35 4 C13 1H35 2H35 3H35 CONECT C36 4 C18 1H36 2H36 3H36 CONECT C37 4 C22 1H37 2H37 3H37 CONECT C38 4 C26 1H38 2H38 3H38 CONECT C39 4 C30 1H39 2H39 3H39 CONECT C40 4 C30 1H40 2H40 3H40 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT CH10 1 C10 CONECT CH11 1 C11 CONECT CH12 1 C12 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT CH14 1 C14 CONECT CH15 1 C15 CONECT CH16 1 C16 CONECT CH17 1 C17 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT CH19 1 C19 CONECT CH20 1 C20 CONECT CH21 1 C21 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT CH23 1 C23 CONECT CH24 1 C24 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 1 C40 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 1 C38 END HET BCR 96 HETNAM BCR BETA-CAROTENE FORMUL BCR C40 H56 RESIDUE BCS 27 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA SG 1HB 2HB CONECT SG 2 CB CD CONECT CD 4 SG CE 1HD 2HD 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HD 1 CD CONECT 2HD 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 BCX 17 CONECT N 3 CC H HN2 CONECT CC 4 N 1HC 2HC CA CONECT CA 4 CC C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG 1HB 2HB CONECT SG 2 CB HG CONECT OXT 2 C HXT CONECT 1HC 1 CC CONECT 2HC 1 CC CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 1HN 2HN CONECT N2 3 N3 C1 C8 CONECT N3 3 N2 C4 C6 CONECT O1 1 C1 CONECT CB 4 C2 1HB 2HB 3HB CONECT C1 3 N2 O1 C2 CONECT C2 4 N CB C1 C3 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 N3 C3 1H4 2H4 CONECT C6 4 N3 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 N2 C7 C9 H8 CONECT C9 3 C8 O2 H9 CONECT O2 1 C9 CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 3HB 1 CB CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 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 1H2 CONECT N25 3 C2 C26 1H25 CONECT C26 3 N25 N30 N27 CONECT N30 2 C26 1H30 CONECT N27 3 C26 1H27 2H27 CONECT C3 4 C2 C10 C4 1H3 CONECT C10 4 C3 C24 N11 1H10 CONECT C24 4 C10 C37 C36 1H24 CONECT C37 4 C24 C38 1H37 2H37 CONECT C38 4 C37 1H38 2H38 3H38 CONECT C36 4 C24 C39 1H36 2H36 CONECT C39 4 C36 1H39 2H39 3H39 CONECT N11 3 C10 C13 1H11 CONECT C13 3 N11 C15 O14 CONECT C15 4 C13 1H15 2H15 3H15 CONECT O14 1 C13 CONECT C4 4 C3 O9 C5 1H4 CONECT O9 2 C4 1HO9 CONECT C5 4 C4 C6 C1 1H5 CONECT C6 3 C5 O8 O7 CONECT O8 1 C6 CONECT O7 2 C6 1HO7 CONECT C1 4 C2 C5 1H1 2H1 CONECT 1HO7 1 O7 CONECT 1H5 1 C5 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 1H25 1 N25 CONECT 1H30 1 N30 CONECT 1H27 1 N27 CONECT 2H27 1 N27 CONECT 1H3 1 C3 CONECT 1HO9 1 O9 CONECT 1H4 1 C4 CONECT 1H10 1 C10 CONECT 1H11 1 N11 CONECT 1H24 1 C24 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 1 C38 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 END HET BCZ 51 HETSYN BCZ BCX-1812 HETNAM BCZ 3-(1-ACETYLAMINO-2-ETHYL-BUTYL)-4-GUANIDINO-2-HYDROXY- HETNAM 2 BCZ CYCLOPENTANECARBOXYLIC ACID FORMUL BCZ C15 H28 N4 O4 RESIDUE BD1 20 CONECT C1 3 C2 C6 H1 CONECT C2 4 C1 C3 1H2C 2H2C 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 1H5C 2H5C CONECT C6 3 C1 C5 H6 CONECT C7 4 O3 O4 H7 O1 CONECT O1 2 C7 HA CONECT H1 1 C1 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 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 C6 C2 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 C14 C9 H8 CONECT C9 4 C8 C10 O9 H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 N13 1H12 2H12 CONECT N13 3 C12 C14 H13 CONECT C14 4 C8 N13 1H14 2H14 CONECT O9 2 C9 C15 CONECT C15 3 O9 O15 C16 CONECT O15 1 C15 CONECT C16 3 C15 C21 C17 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 C28 C24 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 H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HN8 1 N8 CONECT H8 1 C8 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H13 1 N13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H9 1 C9 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H28 1 O28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 END HET BD2 61 HETSYN BD2 BALANOL ANALOG 2 HETNAM BD2 3-[(4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-(2- HETNAM 2 BD2 HYDROXYBENZOYL)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 C13 O24 CONECT O24 1 C22 CONECT C13 3 C22 C12 C9 CONECT C12 3 C20 C13 C11 CONECT C11 3 C12 C10 C15 CONECT C15 4 C11 1H15 2H15 3H15 CONECT C10 3 C11 C8 H10 CONECT C8 3 C10 C9 N7 CONECT C9 3 C13 C8 C5 CONECT C5 3 C9 C4 C6 CONECT C6 3 C5 H6 C1 CONECT C1 3 C6 C2 C14 CONECT C14 4 C1 1H14 2H14 3H14 CONECT C2 3 C1 H2 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 N7 CONECT N7 3 C8 C4 C16 CONECT C16 4 N7 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 N19 1H18 2H18 CONECT N19 3 C18 1H19 2H19 CONECT 1H19 1 N19 CONECT 2H19 1 N19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT H10 1 C10 CONECT H21 1 N21 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 END HET BD4 43 HETNAM BD4 6-(3-AMINOPROPYL)-4,9-DIMETHYLPYRROLO[3,4-C]CARBAZOLE- HETNAM 2 BD4 1,3(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 1H11 2H11 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 1H14 2H14 3H14 CONECT C15 4 C12 C16 1H15 2H15 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 1H21 2H21 3H21 CONECT C1* 4 O10 C2* O5* H1* CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C3* 4 C2* N3* C4* H3* CONECT N3* 4 C3* C7* 1HN* 2HN* 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* 1H6* 2H6* 3H6* CONECT C7* 4 N3* C8* 1H7* 2H7* CONECT C8* 3 C7* C9A C9B CONECT C9A 3 C8* 'C9A H9A CONECT C9B 3 C8* 'C9B H9B 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 1HL' 2HL' 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 1HK' 2HK' 3HK' CONECT 'C15 4'C12 'C16 1HJ' 2HJ' 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 1HI' 2HI' 3HI' CONECT 'C1* 4'O10 'C2* 'O5* 'H1* CONECT 'C2* 4'C1* 'C3* 1H2' 2H2' CONECT 'C3* 4'C2* 'N3* 'C4* 'H3* CONECT 'N3* 4'C3* 'C7* 1HN' 2HN' 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* 1H6' 2H6' 3H6' CONECT 'C7* 4'N3* 'C8* 1H7' 2H7' CONECT 'C8* 3'C7* 'C9A 'C9B CONECT 'C9A 3 C9A 'C8* 'H9A CONECT 'C9B 3 C9B 'C8* 'H9B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H12 1 O12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H17 1 O17 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT 1HN* 1 N3* CONECT 2HN* 1 N3* CONECT H4* 1 C4* CONECT *HO4 1 O4* CONECT H5* 1 C5* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT 3H6* 1 C6* CONECT 1H7* 1 C7* CONECT 2H7* 1 C7* CONECT H9A 1 C9A CONECT H9B 1 C9B CONECT H1' 1'C1 CONECT H2' 1'C2 CONECT H3' 1'C3 CONECT 'HO8 1'O8 CONECT 'H10 1'C10 CONECT 1HL' 1'C11 CONECT 2HL' 1'C11 CONECT 'H12 1'O12 CONECT 1HK' 1'C14 CONECT 2HK' 1'C14 CONECT 3HK' 1'C14 CONECT 1HJ' 1'C15 CONECT 2HJ' 1'C15 CONECT 'H17 1'O17 CONECT 1HI' 1'C21 CONECT 2HI' 1'C21 CONECT 3HI' 1'C21 CONECT 'H1* 1'C1* CONECT 1H2' 1'C2* CONECT 2H2' 1'C2* CONECT 'H3* 1'C3* CONECT 1HN' 1'N3* CONECT 2HN' 1'N3* CONECT 'H4* 1'C4* CONECT 'HO4 1'O4* CONECT 'H5* 1'C5* CONECT 1H6' 1'C6* CONECT 2H6' 1'C6* CONECT 3H6' 1'C6* CONECT 1H7' 1'C7* CONECT 2H7' 1'C7* CONECT 'H9A 1'C9A CONECT 'H9B 1'C9B 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 1HO1 CONECT OB2 2 B1 1HO2 CONECT CP1 3 B1 CP2 CP6 CONECT CP2 3 CP1 CP3 1HC2 CONECT CP3 3 CP2 CP4 1HC3 CONECT CP4 3 CP3 CP5 CB1 CONECT CP5 3 CP4 CP6 1HC5 CONECT CP6 3 CP1 CP5 1HC6 CONECT CB1 3 CP4 CB2 CB6 CONECT CB2 3 CB1 CB3 1HB2 CONECT CB3 3 CB2 CB4 1HB3 CONECT CB4 3 CB3 CB5 B2 CONECT CB5 3 CB4 CB6 1HB5 CONECT CB6 3 CB1 CB5 1HB6 CONECT B2 3 CB4 OH1 OH2 CONECT OH1 2 B2 1HH1 CONECT OH2 2 B2 1HH2 CONECT 1HO1 1 OB1 CONECT 1HO2 1 OB2 CONECT 1HC2 1 CP2 CONECT 1HC6 1 CP6 CONECT 1HC5 1 CP5 CONECT 1HC3 1 CP3 CONECT 1HH1 1 OH1 CONECT 1HH2 1 OH2 CONECT 1HB2 1 CB2 CONECT 1HB6 1 CB6 CONECT 1HB5 1 CB5 CONECT 1HB3 1 CB3 END HET BDB 30 HETNAM BDB 4,4'-BIPHENYLDIBORONIC ACID FORMUL BDB C12 H12 O4 B2 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 1HE1 2HE1 CONECT CE3 4 CE2 CE4 1HE3 2HE3 CONECT CE2 4 CE1 CE3 1HE2 2HE2 CONECT CE4 4 CE3 'CE4 1HE4 2HE4 CONECT ND1 3 CD1 CD2 HD1 CONECT CD2 4 ND1 CD3 1HD2 2HD2 CONECT CD3 4 CD2 ND2 1HD3 2HD3 CONECT ND2 3 CD3 CD7 CD8 CONECT CD7 4 ND2 1HD7 2HD7 3HD7 CONECT CD8 4 ND2 1HD8 2HD8 3HD8 CONECT 'CE4 4 CE4 'CE3 1H4' 2H4' CONECT 'CE3 4'CE4 'CE2 1H3' 2H3' CONECT 'CE2 4'CE3 'CE1 1H2' 2H2' CONECT 'CE1 4'CE2 'N9 1H1' 2H1' CONECT 'N9 3'CE1 'C9 'H9 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'N9 'C13 'C11 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 'CD1 3'C4 'OD1 'ND1 CONECT 'OD1 1'CD1 CONECT 'ND1 3'CD1 'CD2 'HD1 CONECT 'CD2 4'ND1 'CD3 1H'2 2H'2 CONECT 'CD3 4'CD2 'ND2 1H'3 2H'3 CONECT 'ND2 3'CD3 'CD7 'CD8 CONECT 'CD7 4'ND2 1H'7 2H'7 3H'7 CONECT 'CD8 4'ND2 1H'8 2H'8 3H'8 CONECT 1HD7 1 CD7 CONECT 2HD7 1 CD7 CONECT 3HD7 1 CD7 CONECT 1HD8 1 CD8 CONECT 2HD8 1 CD8 CONECT 3HD8 1 CD8 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 1HD3 1 CD3 CONECT 2HD3 1 CD3 CONECT 1HE1 1 CE1 CONECT 2HE1 1 CE1 CONECT 1HE2 1 CE2 CONECT 2HE2 1 CE2 CONECT 1HE3 1 CE3 CONECT 2HE3 1 CE3 CONECT 1HE4 1 CE4 CONECT 2HE4 1 CE4 CONECT HD1 1 ND1 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 H9 1 N9 CONECT 1H'7 1'CD7 CONECT 2H'7 1'CD7 CONECT 3H'7 1'CD7 CONECT 1H'8 1'CD8 CONECT 2H'8 1'CD8 CONECT 3H'8 1'CD8 CONECT 1H'2 1'CD2 CONECT 2H'2 1'CD2 CONECT 1H'3 1'CD3 CONECT 2H'3 1'CD3 CONECT 1H1' 1'CE1 CONECT 2H1' 1'CE1 CONECT 1H2' 1'CE2 CONECT 2H2' 1'CE2 CONECT 1H3' 1'CE3 CONECT 2H3' 1'CE3 CONECT 1H4' 1'CE4 CONECT 2H4' 1'CE4 CONECT 'HD1 1'ND1 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 'H9 1'N9 END HET BDC 108 HETSYN BDC BIS-DACA HETNAM BDC BIS-(9-OCTYLAMINO(2-DIMETHYLAMINOETHYL)ACRIDINE-4- HETNAM 2 BDC CARBOXAMIDE FORMUL BDC C44 H54 N8 O2 RESIDUE BDD 39 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 BR 1H12 2H12 CONECT BR 1 C12 CONECT HO1 1 O1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 END HET BDD 39 HETNAM BDD BROMO-DODECANOL FORMUL BDD C12 H25 O1 BR1 RESIDUE BDF 24 CONECT C1 4 C2 O1 1H1 2H1 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 1H6 2H6 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 1H1 1 C1 CONECT 2H1 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 H5 1 C5 CONECT HO5 1 O5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 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 1HN2 2HN2 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 1H6 2H6 CONECT N6 3 C6 1HN6 2HN6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1HN6 1 N6 CONECT 2HN6 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 HO1 C4 CONECT O2 1 C4 CONECT O3 1 C3 CONECT O4 1 C7 CONECT O5 2 C7 HO5 CONECT N1 3 C1 1HN1 2HN1 CONECT N2 3 C3 HN2 C5 CONECT C1 4 N1 C4 H1 C2 CONECT C2 4 C1 1H2 2H2 C3 CONECT C3 3 O3 N2 C2 CONECT C4 3 O1 O2 C1 CONECT C5 4 N2 H5 C7 CB CONECT C7 3 O4 O5 C5 CONECT CB 4 C5 1HB 2HB CG CONECT CG 3 CB CD2 ND1 CONECT ND1 3 CG CE1 HD1 CONECT CD2 3 CG HD2 NE2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 2 CD2 CE1 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HD1 1 ND1 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 1HC6 2HC6 CONECT C7 4 C6 C8 1HC7 2HC7 CONECT C8 4 C7 C9 1HC8 2HC8 CONECT C9 4 C8 1HC9 2HC9 3HC9 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 HN2 1 N2 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 3HC9 1 C9 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT HN4 1 N4 CONECT HN5 1 N5 END HET BDI 27 HETNAM BDI 2-BUTYL-5,6-DIHYDRO-1H-IMIDAZO[4,5-D]PYRIDAZINE-4,7- HETNAM 2 BDI DIONE 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 1H5 2H5 3H5 CONECT C6 4 C4 1H6 2H6 3H6 CONECT C7 3 C8 N1 O2 CONECT C8 4 C7 N2 1H8 2H8 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 1H18 2H18 CONECT C19 4 C18 N6 1H19 2H19 CONECT C20 4 C21 N6 1H20 2H20 CONECT C21 4 C20 O5 1H21 2H21 CONECT C22 4 C23 O5 1H22 2H22 CONECT C23 4 C22 N6 1H23 2H23 CONECT N1 3 C3 C7 HN1 CONECT N2 3 C8 C9 C12 CONECT N3 2 C11 C12 CONECT N4 3 C10 1HN4 2HN4 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 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT HN1 1 N1 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT HN5 1 N5 END HET BDK 67 HETNAM BDK 2-[5-AMINO-6-OXO-2-(2-THIENYL)-1,6-DIHYDROPYRIMIDIN-1- HETNAM 2 BDK YL)-N-[3,3-DIFLUORO -1-ISOPROPYL-2-OXO-3-(N-(2- HETNAM 3 BDK MORPHOLINO ETHYL)CARBAMOYL]PROPYL]ACETAMIDE FORMUL BDK C23 H30 N6 O5 F2 S1 RESIDUE BDM 55 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT N4 3 C4 1HN4 2HN4 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 H6 CONECT C7 4 C5 C8 1H7 2H7 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 O10 CONECT O10 2 C10 C15 CONECT C11 3 C10 C12 BR11 CONECT BR11 1 C11 CONECT C12 3 C11 C13 O12 CONECT O12 2 C12 C14 CONECT C13 3 C8 C12 H13 CONECT C14 4 O12 1H14 2H14 3H14 CONECT C15 4 O10 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 C21 H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C22 1H20 2H20 CONECT C21 3 C18 1O21 2O21 CONECT 1O21 1 C21 CONECT 2O21 1 C21 CONECT C22 3 C20 1O22 2O22 CONECT 1O22 1 C22 CONECT 2O22 1 C22 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H9 1 C9 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 END HET BDM 55 HETNAM BDM BRODIMOPRIM-4,6-DICARBOXYLATE FORMUL BDM C20 H24 N4 O6 BR1 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 1HN2 2HN2 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 1HN2 1 N2 CONECT 2HN2 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 O6B O6A 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 HA 1 O1 CONECT H3 1 C3 CONECT HB 1 O2 CONECT H4 1 C4 CONECT HC 1 O3 CONECT H5 1 C5 CONECT HD 1 O4 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 1H5 2H5 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 1H5 1 C5 CONECT 2H5 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 1HC1 CONECT C2 3 C1 O3 O4 CONECT O3 1 C2 CONECT O4 2 C2 2HXT CONECT C5 4 C1 C6 1HC5 2HC5 CONECT C6 3 C5 C7 C14 CONECT C7 3 C6 C8 1HC7 CONECT C8 3 C7 C9 1HC8 CONECT C9 3 C8 O10 C13 CONECT O10 2 C9 C11 CONECT C11 4 O10 O12 1H11 2H11 CONECT O12 2 C11 C13 CONECT C13 3 C9 O12 C14 CONECT C14 3 C6 C13 1H14 CONECT C15 4 C1 C16 C19 1H15 CONECT C16 3 C15 O17 O18 CONECT O17 1 C16 CONECT O18 2 C16 1HXT CONECT C19 4 C15 C20 1H19 2H19 CONECT C20 3 C19 C21 C28 CONECT C21 3 C20 C22 1H21 CONECT C22 3 C21 C23 1H22 CONECT C23 3 C22 O24 C27 CONECT O24 2 C23 C25 CONECT C25 4 O24 O26 1H25 2H25 CONECT O26 2 C25 C27 CONECT C27 3 C23 O26 C28 CONECT C28 3 C20 C27 1H28 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H22 1 C22 CONECT 1H21 1 C21 CONECT 1H28 1 C28 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H15 1 C15 CONECT 1HXT 1 O18 CONECT 1HC1 1 C1 CONECT 2HXT 1 O4 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 1HC7 1 C7 CONECT 1H14 1 C14 CONECT 1HC8 1 C8 CONECT 1H11 1 C11 CONECT 2H11 1 C11 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 1HO2 2HO2 3HO2 CONECT CX3 4 CX2 CX4 1HX3 2HX3 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 1H11 2H11 3H11 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 1HX9 2HX9 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 1HX3 1 CX3 CONECT 2HX3 1 CX3 CONECT HX4 1 CX4 CONECT HA 1 OX4 CONECT HX5 1 CX5 CONECT HB 1 NX5 CONECT HX6 1 CX6 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT HX7 1 CX7 CONECT HC 1 OX7 CONECT HX8 1 CX8 CONECT HD 1 OX8 CONECT 1HX9 1 CX9 CONECT 2HX9 1 CX9 CONECT HE 1 NX6 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HY1 1 CY1 CONECT HY2 1 CY2 CONECT HG1 1 CG1 CONECT HG2 1 CG2 CONECT H2Z 1 C2Z CONECT 1HO2 1 CO2 CONECT 2HO2 1 CO2 CONECT 3HO2 1 CO2 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 2HOP CONECT O3P 2 P 3HOP CONECT BR 1 N CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P END HET BE1 21 HETNAM BE1 N-BROMOACETYL-AMINOETHYL PHOSPHATE FORMUL BE1 C4 H9 N1 O5 BR1 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 1HN2 2HN2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HO2 1 O2 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H3 1 C3 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 1H13 2H13 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 1H23 2H23 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 1H38 2H38 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 1H48 2H48 CONECT F49 1 C09 CONECT F50 1 C05 CONECT H02 1 C02 CONECT H06 1 C06 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H08 1 C08 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H25 1 O25 CONECT H18 1 C18 CONECT H24 1 O24 CONECT H21 1 N21 CONECT H39 1 C39 CONECT H28 1 N28 CONECT H29 1 C29 CONECT H35 1 C35 CONECT H32 1 C32 CONECT H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H36 1 O36 CONECT H45 1 C45 CONECT H42 1 C42 CONECT H47 1 C47 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H46 1 O46 END HET BE3 88 HETSYN BE3 INHIBITOR BEA403 HETNAM BE3 N,N-[2,5-O-DI-3-FLUORO-BENZYL-GLUCARYL]-DI-[1-AMINO- HETNAM 2 BE3 INDAN-2-OL] FORMUL BE3 C38 H38 N2 O8 F2 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 1H13 2H13 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 1H23 2H23 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 1H38 2H38 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 1H48 2H48 CONECT F49 1 C10 CONECT F50 1 C04 CONECT F51 1 C06 CONECT F52 1 C08 CONECT H02 1 C02 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H09 1 C09 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H25 1 O25 CONECT H18 1 C18 CONECT H24 1 O24 CONECT H21 1 N21 CONECT H39 1 C39 CONECT H28 1 N28 CONECT H29 1 C29 CONECT H35 1 C35 CONECT H32 1 C32 CONECT H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H36 1 O36 CONECT H45 1 C45 CONECT H42 1 C42 CONECT H47 1 C47 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H46 1 O46 END HET BE4 88 HETSYN BE4 INHIBITOR BEA403 HETNAM BE4 (2R,3R,4R,5R)-2,5-BIS[(2,4-DIFLUOROBENZYL)OXY]-3,4- HETNAM 2 BE4 DIHYDROXY-N,N'-BIS[(1R,2S)-2-HYDROXY-2,3-DIHYDRO-1H- HETNAM 3 BE4 INDEN-1-YL]HEXANEDIAMIDE FORMUL BE4 C38 H36 N2 O8 F4 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 1H13 2H13 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 1H23 2H23 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 1H38 2H38 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 1H48 2H48 CONECT F49 1 C09 CONECT F50 1 C05 CONECT F51 1 C06 CONECT F52 1 C08 CONECT H02 1 C02 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H25 1 O25 CONECT H18 1 C18 CONECT H24 1 O24 CONECT H21 1 N21 CONECT H39 1 C39 CONECT H28 1 N28 CONECT H29 1 C29 CONECT H35 1 C35 CONECT H32 1 C32 CONECT H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H36 1 O36 CONECT H45 1 C45 CONECT H42 1 C42 CONECT H47 1 C47 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H46 1 O46 END HET BE5 88 HETSYN BE5 HIV-1 INHIBITOR HETNAM BE5 (2R,3R,4R,5R)-2,5-BIS[(2,3-DIFLUOROBENZYL)OXY]-3,4- HETNAM 2 BE5 DIHYDROXY-N,N'-BIS[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H- HETNAM 3 BE5 INDEN-1-YL]HEXANEDIAMIDE FORMUL BE5 C38 H36 N2 O8 F4 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 1H13 2H13 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 1H23 2H23 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 1H38 2H38 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 1H48 2H48 CONECT F49 1 C11 CONECT F50 1 C03 CONECT F51 1 C06 CONECT F52 1 C08 CONECT H02 1 C02 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H09 1 C09 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H25 1 O25 CONECT H18 1 C18 CONECT H24 1 O24 CONECT H21 1 N21 CONECT H39 1 C39 CONECT H28 1 N28 CONECT H29 1 C29 CONECT H35 1 C35 CONECT H32 1 C32 CONECT H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H36 1 O36 CONECT H45 1 C45 CONECT H42 1 C42 CONECT H47 1 C47 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H46 1 O46 END HET BE6 88 HETSYN BE6 HIV-1 INHIBITOR HETNAM BE6 (2R,3R,4R,5R)-2,5-BIS[(2,5-DIFLUOROBENZYL)OXY]-3,4- HETNAM 2 BE6 DIHYDROXY-N,N'-BIS[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H- HETNAM 3 BE6 INDEN-1-YL]HEXANEDIAMIDE FORMUL BE6 C38 H36 N2 O8 F4 RESIDUE BE7 16 CONECT C1 3 O9 O8 C2 CONECT C2 3 C1 C7 C3 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 1HG CONECT HO9 1 O9 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H3 1 C3 END HET BE7 16 HETSYN BE7 P-CHLOROMERCURIBENZOIC ACID HETNAM BE7 (4-CARBOXYPHENYL)(CHLORO)MERCURY FORMUL BE7 C7 H5 O2 CL1 HG1 RESIDUE BEA 21 CONECT C1 3 C2 C3 C8 CONECT C2 4 C1 1H2 2H2 3H2 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 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 1H32 2H32 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 1H22 2H22 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 1H58 2H58 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 1H48 2H48 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 1H32 1 C32 CONECT 2H32 1 C32 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HN1 1 N1 CONECT 1H22 1 C22 CONECT 2H22 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 H56 1 C56 CONECT 1H58 1 C58 CONECT 2H58 1 C58 CONECT H59 1 C59 CONECT H60 1 O60 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT H49 1 C49 CONECT H50 1 O50 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 1H32 2H32 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 1H22 2H22 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 1H58 2H58 CONECT C41 4 N1 C42 C45 H41 CONECT C42 4 C41 C43 C44 H42 CONECT C43 4 C42 1H43 2H43 3H43 CONECT C44 4 C42 1H44 2H44 3H44 CONECT C45 3 C41 O46 N47 CONECT O46 1 C45 CONECT N47 3 C45 C48 H47 CONECT C48 4 N47 1H48 2H48 3H48 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 1H32 1 C32 CONECT 2H32 1 C32 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HN1 1 N1 CONECT 1H22 1 C22 CONECT 2H22 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 H56 1 C56 CONECT 1H58 1 C58 CONECT 2H58 1 C58 CONECT H59 1 C59 CONECT H60 1 O60 CONECT H41 1 C41 CONECT H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 3H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT H47 1 N47 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 3H48 1 C48 END HET BEC 89 HETSYN BEC INHIBITOR BEA388 HETNAM BEC [5-(2-HYDROXY-INDAN-1-YLCARBAMOYL)-3,4-DIHYDROXY-2,5- HETNAM 2 BEC [DIBENZYL-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 1H13 2H13 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 1H23 2H23 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 1H38 2H38 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 1H48 2H48 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 1H13 1 C13 CONECT 2H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 N21 CONECT 1H23 1 C23 CONECT 2H23 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 1H38 1 C38 CONECT 2H38 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 1H48 1 C48 CONECT 2H48 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- HETNAM 2 BED INDAN-2-OL] FORMUL BED C38 H38 N2 O8 F2 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 1H13 2H13 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 1H24 2H24 3H24 CONECT C25 4 C23 1H25 2H25 3H25 CONECT C26 3 C22 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 H28 CONECT C29 4 N28 1H29 2H29 3H29 CONECT O30 2 C18 C31 CONECT C31 4 C1 O30 1H31 2H31 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 1H39 2H39 3H39 CONECT C40 4 C38 1H40 2H40 3H40 CONECT C41 3 C37 O42 N43 CONECT O42 1 C41 CONECT N43 3 C41 C44 H43 CONECT C44 4 N43 1H44 2H44 3H44 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 1H13 1 C13 CONECT 2H13 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 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT H28 1 N28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT H32 1 O32 CONECT H33 1 O33 CONECT H36 1 N36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 1 C40 CONECT H43 1 N43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 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- HETNAM 2 BEE [VALYL-AMIDO-METHANE] FORMUL BEE C40 H50 N4 O8 S2 RESIDUE BEF 4 CONECT BE 3 F1 F2 F3 CONECT F1 1BE CONECT F2 1BE CONECT F3 1BE 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 1H02 CONECT C03 3 C02 C04 1H03 CONECT C04 3 C03 C05 1H04 CONECT C05 3 C04 C06 1H05 CONECT C06 3 C01 C05 1H06 CONECT C07 3 C08 C12 C13 CONECT C08 3 C07 C09 1H08 CONECT C09 3 C08 C10 1H09 CONECT C10 3 C09 C11 1H10 CONECT C11 3 C10 C12 1H11 CONECT C12 3 C07 C11 1H12 CONECT C13 4 C07 O14 1H13 2H13 CONECT O14 2 C13 C15 CONECT C23 4 C01 O22 1H23 2H23 CONECT O22 2 C23 C18 CONECT C15 4 O14 C16 C25 1H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 O24 C18 1H17 CONECT O24 2 C17 1H24 CONECT C18 4 O22 C17 C19 1H18 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C38 1H21 CONECT C25 3 C15 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 C28 1H27 CONECT C28 4 N27 C29 C34 1H28 CONECT C29 3 C28 C30 C31 CONECT C30 3 C29 C36 C37 CONECT C31 3 C29 C32 1H31 CONECT C32 3 C31 C33 1H32 CONECT C33 3 C32 C36 1H33 CONECT C34 4 C28 O35 C37 1H34 CONECT O35 2 C34 1H35 CONECT C36 3 C30 C33 1H36 CONECT C37 4 C30 C34 1H37 2H37 CONECT C38 4 N21 C39 C44 1H38 CONECT C39 3 C38 C40 C41 CONECT C40 3 C39 C46 C47 CONECT C41 3 C39 C42 1H41 CONECT C42 3 C41 C43 1H42 CONECT C43 3 C42 C46 1H43 CONECT C44 4 C38 O45 C47 1H44 CONECT O45 2 C44 1H45 CONECT C46 3 C40 C43 1H46 CONECT C47 4 C40 C44 1H47 2H47 CONECT 1H41 1 C41 CONECT 1H42 1 C42 CONECT 1H43 1 C43 CONECT 1H44 1 C44 CONECT 1H46 1 C46 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 1H45 1 O45 CONECT 1H38 1 C38 CONECT 1H21 1 N21 CONECT 1H18 1 C18 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H06 1 C06 CONECT 1H05 1 C05 CONECT 1H04 1 C04 CONECT 1H03 1 C03 CONECT 1H02 1 C02 CONECT 1H17 1 C17 CONECT 1H24 1 O24 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H08 1 C08 CONECT 1H09 1 C09 CONECT 1H10 1 C10 CONECT 1H11 1 C11 CONECT 1H12 1 C12 CONECT 1H27 1 N27 CONECT 1H28 1 C28 CONECT 1H35 1 O35 CONECT 1H34 1 C34 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H36 1 C36 CONECT 1H33 1 C33 CONECT 1H32 1 C32 CONECT 1H31 1 C31 END HET BEG 87 HETSYN BEG INHIBITOR BEA425 HETNAM BEG 2,5-DIBENZYLOXY-3-HYDROXY-HEXANEDIOIC ACID BIS-[(2- HETNAM 2 BEG HYDROXY-INDAN-1-YL)-AMIDE] FORMUL BEG C38 H40 N2 O7 RESIDUE BEH 83 CONECT C01 4 O02 C03 C31 1H01 CONECT O02 2 C01 1H02 CONECT C03 4 C01 O04 C12 1H03 CONECT O04 2 C03 C05 CONECT C05 4 O04 C06 1H05 2H05 CONECT C06 3 C05 C07 C11 CONECT C07 3 C06 C08 1H07 CONECT C08 3 C07 C09 1H08 CONECT C09 3 C08 C10 1H09 CONECT C10 3 C09 C11 1H10 CONECT C11 3 C06 C10 1H11 CONECT C12 3 C03 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C15 1H14 CONECT C15 4 N14 C16 C23 1H15 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 1H17 CONECT C18 3 C17 C19 1H18 CONECT C19 3 C18 C20 1H19 CONECT C20 3 C19 C21 1H20 CONECT C21 3 C16 C20 C22 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C15 C22 O24 1H23 CONECT O24 2 C23 1H24 CONECT C31 4 C01 O32 C33 1H31 CONECT O32 2 C31 1H32 CONECT C33 4 C31 O34 C42 1H33 CONECT O34 2 C33 C35 CONECT C35 4 O34 C36 1H35 2H35 CONECT C36 3 C35 C37 C41 CONECT C37 3 C36 C38 1H37 CONECT C38 3 C37 C39 1H38 CONECT C39 3 C38 C40 1H39 CONECT C40 3 C39 C41 1H40 CONECT C41 3 C36 C40 1H41 CONECT C42 3 C33 O43 N44 CONECT O43 1 C42 CONECT N44 3 C42 C45 1H44 CONECT C45 4 N44 C46 1H45 2H45 CONECT C46 3 C45 C47 C51 CONECT C47 3 C46 C48 1H47 CONECT C48 3 C47 C49 1H48 CONECT C49 3 C48 C50 1H49 CONECT C50 3 C49 C51 1H50 CONECT C51 3 C46 C50 1H51 CONECT 1H51 1 C51 CONECT 1H50 1 C50 CONECT 1H49 1 C49 CONECT 1H48 1 C48 CONECT 1H47 1 C47 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H44 1 N44 CONECT 1H33 1 C33 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H37 1 C37 CONECT 1H38 1 C38 CONECT 1H39 1 C39 CONECT 1H40 1 C40 CONECT 1H41 1 C41 CONECT 1H31 1 C31 CONECT 1H32 1 O32 CONECT 1H01 1 C01 CONECT 1H02 1 O02 CONECT 1H03 1 C03 CONECT 1H05 1 C05 CONECT 2H05 1 C05 CONECT 1H07 1 C07 CONECT 1H08 1 C08 CONECT 1H09 1 C09 CONECT 1H10 1 C10 CONECT 1H11 1 C11 CONECT 1H14 1 N14 CONECT 1H15 1 C15 CONECT 1H23 1 C23 CONECT 1H24 1 O24 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H20 1 C20 CONECT 1H19 1 C19 CONECT 1H18 1 C18 CONECT 1H17 1 C17 END HET BEH 83 HETSYN BEH INHIBITOR BEA435 HETNAM BEH 2,5-DIBENZYLOXY-3,4-DIHYDROXY-HEXANEDIOIC ACID HETNAM 2 BEH BENZYLAMIDE (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 1H30 2H30 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 1H21 2H21 3H21 CONECT C22 4 C20 C46 1H22 2H22 CONECT C46 4 C22 1H46 2H46 3H46 CONECT C23 3 C19 O24 N25 CONECT O24 1 C23 CONECT N25 3 C23 C26 H25 CONECT C26 4 N25 1H26 2H26 3H26 CONECT O32 2 C2 C33 CONECT C33 4 C34 O32 1H33 2H33 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 1H11 2H11 3H11 CONECT C12 4 C10 C47 1H12 2H12 CONECT C47 4 C12 1H47 2H47 3H47 CONECT C13 3 C9 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 H15 CONECT C16 4 N15 1H16 2H16 3H16 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 1H30 1 C30 CONECT 2H30 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 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 3H46 1 C46 CONECT H25 1 N25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT H27 1 O27 CONECT H28 1 O28 CONECT H8 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 3H47 1 C47 CONECT H15 1 N15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 END HET BEI 96 HETSYN BEI INHIBITOR BEA322 HETNAM BEI N,N-[2,5-O-[DIBENZYL]-GLUCARYL]-DI-[ISOLEUCYL-AMIDO- HETNAM 2 BEI METHANE] 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 1H13 2H13 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 1H24 2H24 3H24 CONECT C25 4 C23 1H25 2H25 3H25 CONECT C26 3 C22 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 H28 CONECT C29 4 N28 1H29 2H29 3H29 CONECT O30 2 C18 C31 CONECT C31 4 C01 O30 1H31 2H31 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 1H39 2H39 3H39 CONECT C40 4 C38 1H40 2H40 3H40 CONECT C41 3 C37 O42 N43 CONECT O42 1 C41 CONECT N43 3 C41 C44 H43 CONECT C44 4 N43 1H44 2H44 3H44 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 1H13 1 C13 CONECT 2H13 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 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT H28 1 N28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT H32 1 O32 CONECT H33 1 O33 CONECT H36 1 N36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 1 C40 CONECT H43 1 N43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 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- HETNAM 2 BEJ [VALYL-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 1HN 2HN 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 1H8 2H8 3H8 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1HN 1 N CONECT 2HN 1 N END HET BEK 20 HETNAM BEK 2,3,5,6-TETRAFLUORO-4-METHOXY-BENZAMIDE FORMUL BEK C8 H5 N1 O2 F4 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 1H7 2H7 CONECT C8 4 C7 BR1 1H8 2H8 CONECT BR1 1 C8 CONECT C9 4 N2 C10 1H9 2H9 CONECT C10 4 C9 BR2 1H10 2H10 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 1H12 2H12 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT HN3 1 N3 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H14 1 C14 END HET BEL 41 HETNAM BEL 2,4-DINITRO,5-[BIS(2-BROMOETHYL)AMINO]-N-(2',3'- HETNAM 2 BEL DIOXOPROPYL)BENZAMIDE FORMUL BEL C14 H14 N4 O7 BR2 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 1HN2 2HN2 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 1HN2 1 N2 CONECT 2HN2 1 N2 END HET BEN 17 HETNAM BEN BENZAMIDINE FORMUL BEN C7 H8 N2 RESIDUE BEO 12 CONECT C1 3 C2 O1 O2 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 1H4 2H4 3H4 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 END HET BEO 12 HETNAM BEO BUTENOIC ACID FORMUL BEO C4 H6 O2 RESIDUE BEP 61 CONECT C1 4 C2 O1 1H1 2H1 CONECT C2 4 C1 C3 N2 1H2 CONECT C3 4 C2 N3 1H3 2H3 CONECT O1 2 C1 C4 CONECT N2 3 C2 C8 C11 CONECT N3 3 C3 C12 C19 CONECT C4 4 O1 C5 1H4 2H4 CONECT C5 4 C4 C6 C7 1H5 CONECT C6 4 C5 1H6 2H6 3H6 CONECT C7 4 C5 1H7 2H7 3H7 CONECT C8 4 N2 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 N2 C10 1H11 2H11 CONECT C12 4 N3 C13 1H12 2H12 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 1H14 CONECT C15 3 C14 C16 1H15 CONECT C16 3 C15 C17 1H16 CONECT C17 3 C16 C18 1H17 CONECT C18 3 C13 C17 1H18 CONECT C19 3 N3 C20 C24 CONECT C20 3 C19 C21 1H20 CONECT C21 3 C20 C22 1H21 CONECT C22 3 C21 C23 1H22 CONECT C23 3 C22 C24 1H23 CONECT C24 3 C19 C23 1H24 CONECT 1H16 1 C16 CONECT 1H17 1 C17 CONECT 1H15 1 C15 CONECT 1H14 1 C14 CONECT 1H18 1 C18 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H20 1 C20 CONECT 1H21 1 C21 CONECT 1H22 1 C22 CONECT 1H23 1 C23 CONECT 1H24 1 C24 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 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 C1 CB CG CD CONECT CB 4 N1 1HB 2HB 3HB CONECT CG 4 N1 1HG 2HG 3HG CONECT CD 4 N1 1HD 2HD CE CONECT CE 3 CD OE1 OE2 CONECT OE1 1 CE CONECT OE2 1 CE CONECT C1 4 N1 C2 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 N2 1H3 2H3 CONECT N2 3 C3 HN2 C4 CONECT C4 3 N2 O C5 CONECT O 1 C4 CONECT C5 4 C4 1H5 2H5 C6 CONECT C6 4 C5 1H6 2H6 C7 CONECT C7 4 C6 1H7 2H7 C8 CONECT C8 4 C7 1H8 2H8 C9 CONECT C9 4 C8 1H9 2H9 C10 CONECT C10 4 C9 1H10 2H10 C11 CONECT C11 4 C10 1H11 2H11 C12 CONECT C12 4 C11 1H12 2H12 C13 CONECT C13 4 C12 1H13 2H13 C14 CONECT C14 4 C13 1H14 2H14 C15 CONECT C15 4 C14 1H15 2H15 3H15 CONECT HN2 1 N2 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 3HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 3HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD END HET BEQ 62 HETSYN BEQ N-[3-(DODECANOYLAMINO)PROPYL]-N,N-DIMETHYLGLYCINATE, HETSYN 2 BEQ COCOAMIDOPROPYLBETAINE 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 1H3 CONECT C4 3 C2 C9 C10 CONECT C5 3 C2 C11 1H5 CONECT C6 3 N1 C12 1H6 CONECT C7 4 N1 C10 1H7 2H7 CONECT C8 3 C3 C12 C13 CONECT C9 3 C4 C14 1H9 CONECT C10 4 C4 C7 1H10 2H10 CONECT C11 3 C5 C14 O1 CONECT C12 3 C6 C8 C15 CONECT C13 3 C8 C16 1H13 CONECT C14 3 C9 C11 O2 CONECT O1 2 C11 C17 CONECT C15 3 C12 C18 O3 CONECT C16 3 C13 C18 1H16 CONECT O2 2 C14 C17 CONECT C17 4 O1 O2 1H17 2H17 CONECT C18 3 C15 C16 O4 CONECT O3 2 C15 C19 CONECT O4 2 C18 C20 CONECT C19 4 O3 1H19 2H19 3H19 CONECT C20 4 O4 1H20 2H20 3H20 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H9 1 C9 CONECT 1H5 1 C5 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H6 1 C6 CONECT 1H3 1 C3 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H13 1 C13 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H16 1 C16 END HET BER 43 HETNAM BER BERBERINE FORMUL BER C20 H18 N1 O4 1+ RESIDUE BES 46 CONECT N2 3 C1 1HN2 2HN2 CONECT C1 4 N2 C6 C2 H1 CONECT C6 4 C1 C7 1H6 2H6 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 1H13 2H13 CONECT C14 4 C13 C15 C16 H14 CONECT C15 4 C14 1H15 2H15 3H15 CONECT C16 4 C14 1H16 2H16 3H16 CONECT C5 3 C4 O1 O4 CONECT O1 2 C5 HO1 CONECT O4 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H1 1 C1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT HN 1 N1 CONECT H4 1 C4 CONECT HO1 1 O1 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 END HET BES 46 HETSYN BES BESTATIN HETNAM BES 2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL- HETNAM 2 BES PENTANOIC ACID FORMUL BES C16 H24 N2 O4 RESIDUE BET 20 CONECT N 4 CA C1 C2 C3 CONECT CA 4 N C 1HA 2HA CONECT C 3 CA O1 O2 CONECT O1 1 C CONECT O2 2 C HO2 CONECT C1 4 N 1H1 2H1 3H1 CONECT C2 4 N 1H2 2H2 3H2 CONECT C3 4 N 1H3 2H3 3H3 CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT HO2 1 O2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 END HET BET 20 HETNAM BET TRIMETHYL GLYCINE FORMUL BET C5 H12 N1 O2 1+ 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 1BE CONECT F2 1BE END HET BF2 3 HETNAM BF2 BERYLLIUM DIFLUORIDE FORMUL BF2 BE1 F2 RESIDUE BF4 5 CONECT BE 4 F1 F2 F3 F4 CONECT F1 1BE CONECT F2 1BE CONECT F3 1BE CONECT F4 1BE 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 3BR 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 1HD2 2HD2 CONECT CD3 4 CD2 ND2 1HD3 2HD3 CONECT ND2 3 CD3 CD7 CD8 CONECT CD7 4 ND2 1HD7 2HD7 3HD7 CONECT CD8 4 ND2 1HD8 2HD8 3HD8 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 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 1HD3 1 CD3 CONECT 2HD3 1 CD3 CONECT 1HD7 1 CD7 CONECT 2HD7 1 CD7 CONECT 3HD7 1 CD7 CONECT 1HD8 1 CD8 CONECT 2HD8 1 CD8 CONECT 3HD8 1 CD8 CONECT HN1 1 ND1 END HET BFA 40 HETNAM BFA 9-BROMO-PHENAZINE-1-CARBOXYLIC ACID (2-DIMETHYLAMINO- HETNAM 2 BFA ETHYL)-AMIDE FORMUL BFA C17 H17 N4 O1 BR1 RESIDUE BFB 40 CONECT OAE 1 CAU CONECT CAU 3 OAE CAZ NAA CONECT NAA 3 CAU 1HAA 2HAA CONECT CAZ 4 CAU CAO NAS HAZ CONECT CAO 4 CAZ CAM 1HAO 2HAO CONECT CAM 4 CAO CAN 1HAM 2HAM CONECT CAN 4 CAM NAR 1HAN 2HAN CONECT NAR 3 CAN CAV HNAR CONECT CAV 3 NAR NAC CAP CONECT CAP 4 CAV 1HAP 2HAP 3HAP 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 CAL CAK 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 1HAA 1 NAA CONECT 2HAA 1 NAA CONECT HAZ 1 CAZ CONECT 1HAO 1 CAO CONECT 2HAO 1 CAO CONECT 1HAM 1 CAM CONECT 2HAM 1 CAM CONECT 1HAN 1 CAN CONECT 2HAN 1 CAN CONECT HNAR 1 NAR CONECT 1HAP 1 CAP CONECT 2HAP 1 CAP CONECT 3HAP 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- HETSYN 2 BFB ORNITHINE AMIDE HETNAM BFB N-[(1S)-1-(AMINOCARBONYL)-4-(ETHANIMIDOYLAMINO)BUTYL] HETNAM 2 BFB BENZAMIDE FORMUL BFB C14 H20 N4 O2 RESIDUE BFC 44 CONECT C 3 CA O H CONECT O 1 C CONECT CA 4 C CB 1HA 2HA CONECT CB 4 CA OB CC HB CONECT OB 2 CB HOB CONECT CC 4 CB CD 1HC 2HC CONECT CD 4 CC CE 1HD 2HD CONECT CE 4 CD CF 1HE 2HE CONECT CF 4 CE CG 1HF 2HF CONECT CG 4 CF CH 1HG 2HG CONECT CH 4 CG CI 1HH 2HH CONECT CI 4 CH CJ 1HI 2HI CONECT CJ 4 CI CK 1HJ 2HJ CONECT CK 4 CJ CL 1HK 2HK CONECT CL 4 CK CM 1HL 2HL CONECT CM 4 CL 1HM 2HM 3HM CONECT H 1 C CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT HB 1 CB CONECT HOB 1 OB CONECT 1HC 1 CC CONECT 2HC 1 CC CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 1HF 1 CF CONECT 2HF 1 CF CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HH 1 CH CONECT 2HH 1 CH CONECT 1HI 1 CI CONECT 2HI 1 CI CONECT 1HJ 1 CJ CONECT 2HJ 1 CJ CONECT 1HK 1 CK CONECT 2HK 1 CK CONECT 1HL 1 CL CONECT 2HL 1 CL CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM END HET BFC 44 HETNAM BFC (R)-3-HYDROXYTETRADECANAL FORMUL BFC C14 H28 O2 RESIDUE BFD 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 CB 4 CA CG 1HB 2HB CONECT CG 3 CB OD1 OD2 CONECT OD1 2 CG BE CONECT OD2 2 CG HD2 CONECT OXT 2 C HXT CONECT BE 4 OD1 F1 F2 F3 CONECT F1 1BE CONECT F2 1BE CONECT F3 1BE CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD2 1 OD2 CONECT HXT 1 OXT END HET BFD 20 HETNAM BFD ASPARTATE BERYLLIUM TRIFLUORIDE FORMUL BFD C4 H7 N1 O4 BE1 F3 RESIDUE BFI 39 CONECT C2 3 C5 H2 C4 CONECT C3 3 C7 H3 C6 CONECT C4 3 C2 C8 C7 CONECT C5 3 C2 C6 F9 CONECT C6 3 C3 C5 H6 CONECT C7 3 C3 C4 C11 CONECT C8 4 C4 C18 C39 C22 CONECT F9 1 C5 CONECT C11 3 C7 N17 O16 CONECT O13 1 C22 CONECT N14 3 H14 C21 C39 CONECT O15 1 C21 CONECT O16 1 C11 CONECT N17 3 C11 C22 C23 CONECT C18 4 C8 C21 1H18 2H18 CONECT C21 3 N14 O15 C18 CONECT C22 3 C8 O13 N17 CONECT C23 4 N17 1H23 2H23 C25 CONECT C25 3 C23 C28 C29 CONECT C27 3 C31 BR36 C30 CONECT C28 3 C25 H28 C31 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 H14 1 N14 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H2 1 C2 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H30 1 C30 END HET BFI 39 HETSYN BFI MINALRESTAT HETNAM BFI 2[4-BROMO-2-FLUOROPHENYL)METHYL]-6- HETNAM 2 BFI FLUOROSPIRO[ISOQUINOLINE-4-(1H),3'-PYRROLIDINE]-1,2', HETNAM 3 BFI 3,5'(2H)-TETRONE FORMUL BFI C19 H11 N2 O4 BR1 F2 RESIDUE BFL 31 CONECT C1 3 C12 H1 C8 CONECT C2 3 C15 H2 C3 CONECT C3 3 C2 H3 C4 CONECT C4 3 C3 C13 H4 CONECT C5 4 C6 H5 C9 C7 CONECT C6 3 C5 O1 O2 CONECT C7 4 C5 1H7 2H7 3H7 CONECT C8 3 C1 C9 H8 CONECT C9 3 C5 C8 C10 CONECT C10 3 C9 H10 C11 CONECT C11 3 C10 H11 C12 CONECT C12 3 C1 C11 C13 CONECT C13 3 C4 C12 C14 CONECT C14 3 C13 H14 C15 CONECT C15 3 C2 C14 H15 CONECT O1 2 C6 HO1 CONECT O2 1 C6 CONECT HO1 1 O1 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H1 1 C1 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 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 O1 O1P O2P O3P CONECT O1P 1 P1 CONECT O2P 2 P1 2HOP CONECT O3P 2 P1 3HOP CONECT O1 2 P1 C1 CONECT C1 4 O1 C2 1H1 2H1 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 1H6 2H6 CONECT O6 2 C6 P2 CONECT P2 4 O6 O4P O5P O6P CONECT O4P 1 P2 CONECT O5P 2 P2 5HOP CONECT O6P 2 P2 6HOP CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 5HOP 1 O5P CONECT 6HOP 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 O5 O2 C7 O3 CONECT O2 2 P1 HO2 CONECT O3 2 P1 HO3 CONECT O5 1 P1 CONECT C7 4 P1 C16 O14 P8 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 1H16 2H16 CONECT C19 4 C16 N22 1H19 2H19 CONECT N22 3 C19 C23 C39 CONECT C23 4 N22 C26 1H23 2H23 CONECT C26 4 C23 C29 1H26 2H26 CONECT C29 4 C26 C32 1H29 2H29 CONECT C32 4 C29 C35 1H32 2H32 CONECT C35 4 C32 1H35 2H35 3H35 CONECT C39 4 N22 1H39 2H39 3H39 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO10 1 O10 CONECT HO12 1 O12 CONECT HO14 1 O14 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 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 C 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 F5 CONECT C6 3 C1 C5 H6 CONECT C 3 C1 N O CONECT CE1 4 CE2 C1' N HE1 CONECT CE2 4 CE1 1HE2 2HE2 3HE2 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 1HE2 1 CE2 CONECT 2HE2 1 CE2 CONECT 3HE2 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 N1 O2 BR1 F1 RESIDUE BFT 56 CONECT CM2 4 C2A 1HM2 2HM2 3HM2 CONECT N3 3 C2 C4 C7A CONECT C2 3 N3 O5 H2 CONECT S1 2 CB1 C5 CONECT C5 4 S1 C6 C4 H5 CONECT C4 4 N3 C5 CM4 H4 CONECT CM4 4 C4 1HM4 2HM4 3HM4 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 O7 1H7 2H7 CONECT O7 2 C7 P1 CONECT N1A 2 C6A C2A CONECT C2A 3 CM2 N1A N3A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N4A CONECT N4A 3 C4A 1H4A 2H4A CONECT C5A 3 C4A C7A C6A CONECT C6A 3 N1A C5A H6A CONECT C7A 4 N3 C5A 1H7A 2H7A CONECT P1 4 O7 O1 O3 O2 CONECT O1 1 P1 CONECT O2 2 P1 HO2 CONECT O3 2 P1 HO3 CONECT O5 1 C2 CONECT CB1 3 S1 CB2 OB1 CONECT OB1 1 CB1 CONECT CB2 3 CB1 CB7 CB3 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 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H4 1 C4 CONECT 1HM4 1 CM4 CONECT 2HM4 1 CM4 CONECT 3HM4 1 CM4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H4A 1 N4A CONECT 2H4A 1 N4A CONECT H6A 1 C6A CONECT 1H7A 1 C7A CONECT 2H7A 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 3BR 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 1H13 2H13 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 1H25 2H25 CONECT C26 4 C25 1H26 2H26 3H26 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H22 1 O22 CONECT H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H12 1 C12 CONECT HN8 1 N8 CONECT H11 1 N11 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H3 1 C3 END HET BFU 43 HETSYN BFU MSC204 HETNAM BFU 1-(5-BROMO-PYRIDIN-2-YL)-3-[2-(6-FLUORO-2-HYDROXY-3- HETNAM 2 BFU PROPIONYL-PHENYL)-CYCLOPROPYL]-UREA FORMUL BFU C18 H17 N3 O3 BR1 F1 RESIDUE BG3 24 CONECT C1 3 O5 O1 C2 CONECT C2 4 C1 H2 N1 C3 CONECT C3 4 C2 C4 H3 C6 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 N1 H5 S1 CONECT C6 4 C3 1H6 2H6 3H6 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 HO5 1 O5 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H3 1 C3 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT HO4 1 O4 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 O3 O1 C2 CONECT C2 4 C1 N1 H2 C3 CONECT C3 4 C2 H3 C4 C6 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 H5 N1 N2 CONECT C6 4 C3 1H6 2H6 3H6 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 1H7 2H7 3H7 CONECT O3 1 C1 CONECT HO2 1 O2 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H4 1 C4 CONECT 2H4 1 C4 END HET BG4 26 HETNAM BG4 5-(HYDROXY-METHYL-AMINO)-3-METHYL-PYRROLIDINE-2- HETNAM 2 BG4 CARBOXYLIC ACID FORMUL BG4 C7 H14 N2 O3 RESIDUE BG5 23 CONECT C1 3 O3 O1 C2 CONECT C2 4 C1 N1 H2 C3 CONECT C3 4 C2 H3 C4 C6 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 H5 N1 N2 CONECT C6 4 C3 1H6 2H6 3H6 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 HO2 1 O2 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H4 1 C4 CONECT 2H4 1 C4 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 1HC6 2HC6 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 2 P 1H1O CONECT O2P 2 P 2H2O 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 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1H1O 1 O1P CONECT 2H2O 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 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 1H6C 2H6C 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 H1 1 C1 CONECT H2 1 C2 CONECT HA 1 O1 CONECT H3 1 C3 CONECT HB 1 O2 CONECT H4 1 C4 CONECT HC 1 O3 CONECT H5 1 C5 CONECT HD 1 O4 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 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 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 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 1H22 2H22 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 1H38 2H38 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 1H54 2H54 CONECT H50 1 O50 CONECT H51 1 O51 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT H37 1 C37 CONECT H36 1 N36 CONECT 1H54 1 N54 CONECT 2H54 1 N54 CONECT H19 1 C19 CONECT H18 1 N18 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H35 1 O35 CONECT H34 1 O34 CONECT H17 1 C17 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H7 1 O7 CONECT H16 1 N16 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H11 1 C11 END HET BGD 88 HETSYN BGD 4-BENZOYLAMINO-4-{1-{1-CARBAMOYL-2-[4-(DIFLUORO- HETSYN 2 BGD PHOSPHONO-METHYL)-PHENYL]-ETHYLCARBAMOYL}-2-[4- HETSYN 3 BGD (DIFLUORO-PHOSPHONO-METHYL)-PHENYL]-ETHYLCARBAMOYL}- HETSYN 4 BGD BUTYRIC ACID HETNAM BGD N-BENZOYL-L-GLUTAMYL-[4-PHOSPHONO(DIFLUOROMETHYL)]-L- HETNAM 2 BGD PHENYLALANINE-[4-PHOSPHONO(DIFLUORO-METHYL)]-L- HETNAM 3 BGD PHENYLALANINEAMIDE FORMUL BGD C32 H34 N4 O12 F4 P2 RESIDUE BGF 41 CONECT CA 3 CB C1 O1 CONECT CB 3 CA CB' HB CONECT CB' 3 CB CA' HB' CONECT CA' 3 CB' C1' O1 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 1HN1 2HN1 CONECT N2 3 C7 1HN2 2HN2 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' 1H1' 2H1' CONECT N2' 3 C7' 1H2' 2H2' 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 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT 1H1' 1 N1' CONECT 2H1' 1 N1' CONECT 1H2' 1 N2' CONECT 2H2' 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 1H7 2H7 CONECT O12 2 C7 C14 CONECT C14 3 O12 O15 O16 CONECT O15 1 C14 CONECT O16 2 C14 H16 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H5 1 C5 CONECT 1H7 1 C7 CONECT 2H7 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 C2 O5 O1 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 C1' CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C1' 4 O2 C2' 1H1' 2H1' CONECT C2' 4 C1' C3' 1H2' 2H2' CONECT C3' 4 C2' C4' 1H3' 2H3' CONECT C4' 4 C3' C5' 1H4' 2H4' CONECT C5' 4 C4' C6' 1H5' 2H5' CONECT C6' 4 C5' C7' 1H6' 2H6' CONECT C7' 4 C6' C8' 1H7' 2H7' CONECT C8' 4 C7' 1H8' 2H8' 3H8' 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 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H4' 1 C4' CONECT 2H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT 1H8' 1 C8' CONECT 2H8' 1 C8' CONECT 3H8' 1 C8' END HET BGL 48 HETNAM BGL B-2-OCTYLGLUCOSIDE FORMUL BGL C14 H28 O6 RESIDUE BGM 37 CONECT P 4 O1P O2P O5* O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1H2 2H2 CONECT N1 3 C2 C6 H1 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H3T CONECT O3P 2 P 3HOP CONECT BR 1 C8 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H1 1 N1 CONECT 1H2 1 N2 CONECT 2H2 1 N2 CONECT H3T 1 O3* END HET BGM 37 HETNAM BGM 8-BROMO-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE FORMUL BGM C10 H13 N5 O7 P1 BR1 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 1H6 2H6 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 1H10 2H10 3H10 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 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO6 1 O6 CONECT HN2 1 N2 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 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 1H6 2H6 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 2HOP CONECT O3P 2 P 3HOP CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P END HET BGP 29 HETNAM BGP BETA-GALACTOSE-6-PHOSPHATE FORMUL BGP C6 H13 O9 P1 RESIDUE BGS 32 CONECT C2* 4 CS S1 1H2* 2H2* CONECT O2* 1 S1 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 1H6 2H6 CONECT C2 4 C3 C1 O2 H2 CONECT C4 4 C5 O4 C3 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* 1HS 2HS 3HS CONECT O1* 1 S1 CONECT 1HS 1 CS CONECT 2HS 1 CS CONECT 3HS 1 CS CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1 1 C1 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 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 BGS 32 HETNAM BGS BETA-D-GLUCOPYRANOSYLSULFONYLETHANE FORMUL BGS C8 H16 O7 S1 RESIDUE BGT 32 CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 3 CG NE2 OE1 CONECT OE1 1 CD CONECT NE2 3 CD 1HE2 2HE2 CONECT CT 4 C1 C2 C3 OXT CONECT C1 4 CT 1H1 2H1 3H1 CONECT C2 4 CT 1H2 2H2 3H2 CONECT C3 4 CT 1H3 2H3 3H3 CONECT C 3 OXT O CA CONECT O 1 C CONECT OXT 2 CT C CONECT N 3 CA 1HN 2HN CONECT CA 4 CB C N HA CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HE2 1 NE2 CONECT 2HE2 1 NE2 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 1HC6 2HC6 3HC6 CONECT O1 1 C1 CONECT N1 3 C2 C5 HN1 CONECT O2 2 C1 HO2 CONECT HO2 1 O2 CONECT HC2 1 C2 CONECT HN1 1 N1 CONECT HC5 1 C5 CONECT HC4 1 C4 CONECT HC3 1 C3 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 3HC6 1 C6 END HET BGX 18 HETNAM BGX 4-METHYL-PYRROLINE-5-CARBOXYLIC ACID FORMUL BGX C6 H9 N1 O2 RESIDUE BH0 43 CONECT C1 3 C9 C2 N3 CONECT C2 2 C1 C3 CONECT C3 3 C2 C4 C8 CONECT C4 2 C3 C5 CONECT C5 2 C4 C6 CONECT C6 2 C5 C7 CONECT C7 2 C6 C8 CONECT C8 2 C3 C7 CONECT C9 3 C1 C10 O1 CONECT O1 1 C9 CONECT C10 2 C9 N1 CONECT N1 3 C10 S1 N2 CONECT S1 4 N1 C12 O2 O8 CONECT O2 1 S1 CONECT N2 3 N1 C11 C15 CONECT N3 3 C1 C14 C11 CONECT C11 3 N2 N3 O3 CONECT O3 1 C11 CONECT C14 2 N3 C22 CONECT C15 2 N2 C28 CONECT C12 3 S1 C32 C31 CONECT C17 2 C22 C18 CONECT C18 2 C17 C19 CONECT C19 3 C18 O4 C20 CONECT C20 2 C19 C21 CONECT C21 2 C20 C22 CONECT C22 3 C14 C17 C21 CONECT C23 2 C24 C28 CONECT C24 2 C23 C25 CONECT C25 3 C24 C26 O5 CONECT C26 2 C25 C27 CONECT C27 2 C26 C28 CONECT C28 3 C15 C23 C27 CONECT O4 1 C19 CONECT O5 1 C25 CONECT C31 2 C12 C33 CONECT C32 2 C12 C34 CONECT O8 1 S1 CONECT C33 3 C31 C16 C13 CONECT C34 2 C32 C13 CONECT C13 2 C33 C34 CONECT C16 2 C33 N4 CONECT N4 1 C16 END HET BH0 43 HETNAM BH0 3-({5-BENZYL-6-HYDROXY-2,4-BIS-(4-HYDROXY-BENZYL)-3- HETNAM 2 BH0 OXO-[1,2,4]-TRIAZEPANE-1-SULFONYL)-BENZONITRILE FORMUL BH0 C32 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 1HED 2HED 3HED 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 1HMD 2HMD 3HMD 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 1HAC 2HAC CONECT CBC 4 CAC 1HBC 2HBC 3HBC CONECT C2C 4 C3C CMC C1C H2C CONECT CMC 4 C2C 1HMC 2HMC 3HMC 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 1HBB 2HBB 3HBB CONECT OBB 1 CAB CONECT C2B 3 C3B CMB C1B CONECT CMB 4 C2B 1HMB 2HMB 3HMB 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 1HMA 2HMA 3HMA CONECT C2A 4 C3A C1A CAA H2A CONECT C1A 3 CHA C2A NA CONECT NA 3 C4A C1A HA CONECT CAA 4 C2A CBA 1HAA 2HAA CONECT CBA 4 CAA CGA 1HBA 2HBA CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA C1 CONECT C1 4 O2A C2 1H1C 2H1C CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 1H4C 2H4C 3H4C CONECT C5 4 C3 C6 1H5C 2H5C CONECT C6 4 C5 C7 1H6C 2H6C CONECT C7 4 C6 C8 1H7C 2H7C CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 1H9C 2H9C 3H9C CONECT C10 4 C8 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C13 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 1H19 2H19 3H19 CONECT C20 4 C18 1H20 2H20 3H20 CONECT HBD 1 CBD CONECT 1HED 1 CED CONECT 2HED 1 CED CONECT 3HED 1 CED CONECT HD 1 ND CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT HHD 1 CHD CONECT H3C 1 C3C CONECT HC 1 NC CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT H2C 1 C2C CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 3HBC 1 CBC CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT HHC 1 CHC CONECT HB 1 NB CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 3HBB 1 CBB CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT HHB 1 CHB CONECT H3A 1 C3A CONECT HA 1 NA CONECT 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT H2A 1 C2A CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT H2 1 C2 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 3H4C 1 C4 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT H8 1 C8 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 3H9C 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 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 1H7 2H7 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 1H17 2H17 3H17 CONECT O16 2 C15 H16 CONECT C15 4 C17 O16 C13 H15 CONECT N11 3 C2 1H11 2H11 CONECT O12 1 C4 CONECT C13 4 C6 C15 O14 H13 CONECT O14 2 C13 H14 CONECT HN8 1 N8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H6 1 C6 CONECT HN5 1 N5 CONECT HN3 1 N3 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT H16 1 O16 CONECT H15 1 C15 CONECT 1H11 1 N11 CONECT 2H11 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 1H2 CONECT C3 4 C2 N4 C8 1H3 CONECT N4 3 C3 C5 HN4 CONECT C5 3 N1 N4 O9 CONECT C6 4 C2 S7 1H6 2H6 CONECT S7 2 C6 C8 CONECT C8 4 C3 S7 C10 1H8 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 1H2 1 C2 CONECT 1H3 1 C3 CONECT HN4 1 N4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H8 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)- HETSYN 2 BH7 PENTANOYLAMINO]-HEXANOIC ACID HETNAM BH7 E-AMINO BIOTINYL CAPROIC ACID FORMUL BH7 C16 H27 N3 O4 S1 RESIDUE BHA 18 CONECT C1' 3 C1 O1' O2' CONECT O1' 1 C1' CONECT O2' 2 C1' 'HO2 CONECT C1 3 C1' C6 C2 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 1HN4 2HN4 CONECT 'HO2 1 O2' CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT 1HN4 1 N4 CONECT 2HN4 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 1HN4 2HN4 CONECT C6 3 N4 C5 C1 CONECT C1 3 C6 H1 C2 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 1HN2 2HN2 CONECT N1 3 C8 C7 HN1 CONECT C7 3 N1 C41 O1 CONECT O1 1 C7 CONECT C41 3 C3 C7 C5 CONECT C5 3 C6 C41 H5 CONECT C9 4 C2 1H9 2H9 S1 CONECT S1 2 C9 C16 CONECT C16 4 S1 1H16 2H16 C17 CONECT C17 4 C16 1H17 2H17 N18 CONECT N18 3 C17 C20 C19 CONECT C20 4 N18 1H20 2H20 3H20 CONECT C19 4 N18 1H19 2H19 3H19 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H5 1 C5 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT H1 1 C1 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT HN1 1 N1 END HET BHB 39 HETNAM BHB 2,6-DIAMINO-8-(2-DIMETHYLAMINOETHYLSULFANYLMETHYL)-3H- HETNAM 2 BHB QUINAZOLIN-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 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG OB HB CONECT OB 2 CB HOB 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HOB 1 OB CONECT HOD 1 OD2 CONECT HXT 1 OXT END HET BHD 17 HETNAM BHD BETA-HYDROXYASPARTIC ACID FORMUL BHD C4 H7 N1 O5 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' 1H1' 2H1' CONECT C2' 4 C1' C3' 1H2' 2H2' CONECT C3' 4 C2' C4' 1H3' 2H3' CONECT C4' 4 C3' C5' 1H4' 2H4' CONECT C5' 4 C4' C6' 1H5' 2H5' CONECT C6' 4 C5' 1H6' 2H6' 3H6' 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 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H4' 1 C4' CONECT 2H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 3H6' 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 1H4 2H4 3H4 CONECT C3 4 C4 C2 1H3 2H3 CONECT C2 4 C3 C1 1H2 2H2 CONECT C1 4 C2 NE 1H1 2H1 CONECT NE 3 C1 CZ 1HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ OH 1HH1 CONECT NH2 2 CZ 1HH2 CONECT OH 2 NH1 1HH CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1HE 1 NE CONECT 1HH2 1 NH2 CONECT 1HH1 1 NH1 CONECT 1HH 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 1H10 2H10 CONECT C11 4 C14 1H11 2H11 3H11 CONECT C12 4 C13 O15 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 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 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 END HET BHI 29 HETNAM BHI 4-BROMO-3-HYDROXY-3-METHYL BUTYL DIPHOSPHATE FORMUL BHI C5 H13 O8 P2 BR1 RESIDUE BHL 21 CONECT BR1 1 C1 CONECT C1 4BR1 C2 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 O7 1H6 2H6 CONECT O7 2 C6 HO7 CONECT HO7 1 O7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 END HET BHL 21 HETSYN BHL 6-BROMOHEXANOL HETNAM BHL 6-BROMOHEXAN-1-OL FORMUL BHL C6 H13 O1 BR1 RESIDUE BHM 31 CONECT BRAI 1 C13 CONECT C13 4BRAI C11 1H13 2H13 CONECT C11 4 C13 C12 O11 C10 CONECT O11 2 C11 H11 CONECT C12 4 C11 1H12 2H12 3H12 CONECT C10 3 C11 O10 N09 CONECT O10 1 C10 CONECT N09 3 C10 C06 H09 CONECT C06 3 N09 C01 C05 CONECT C05 3 C06 C04 H05 CONECT C01 3 C06 C02 H01 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 N08 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 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT H11 1 O11 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H09 1 N09 CONECT H01 1 C01 CONECT H02 1 C02 CONECT H05 1 C05 END HET BHM 31 HETNAM BHM (R)-3-BROMO-2-HYDROXY-2-METHYL-N-[4-NITRO-3- HETNAM 2 BHM (TRIFLUOROMETHYL)PHENYL]PROPANAMIDE FORMUL BHM C11 H10 N2 O4 BR1 F3 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 N O1 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 1H9 2H9 CONECT C8 4 C9 C7 1H8 2H8 CONECT C7 4 C8 C6 1H7 2H7 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 1H12 2H12 CONECT C11 4 C12 C10 1H11 2H11 CONECT C10 4 C9 C11 1H10 2H10 CONECT N 3 C13 C14 H CONECT C14 4 N C15 C29 H14 CONECT C15 4 C14 C16 1H15 2H15 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 1H29 2H29 CONECT C30 4 C29 C31 1H30 2H30 CONECT C31 3 C30 O3 O4T CONECT O3 1 C31 CONECT O4T 2 C31 HXT CONECT C22 4 O2 C23 1H22 2H22 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 H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT H 1 N CONECT HXT 1 O4T 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 HO2 C4 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 1H8 2H8 3H8 CONECT C9 4 C7 1H9 2H9 3H9 CONECT C10 4 C7 1H10 2H10 3H10 CONECT C11 4 C5 C12 C13 C14 CONECT C12 4 C11 1H12 2H12 3H12 CONECT C13 4 C11 1H13 2H13 3H13 CONECT C14 4 C11 1H14 2H14 3H14 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO1 1 O1 CONECT H6 1 C6 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 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 1HN2 2HN2 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 1H7 2H7 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' 1H3' 2H3' 3H3' CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN3 1 N3 CONECT HN8 1 N8 CONECT HN5 1 N5 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT HO1 1 O1' CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 3H3' 1 C3' END HET BHS 32 HETNAM BHS 6S-5,6,7,8-TETRAHYDROBIOPTERIN FORMUL BHS C9 H15 N5 O3 RESIDUE BI1 55 CONECT CBD 4 NBC 1HBD 2HBD 3HBD CONECT NBC 3 CBD CBE CBB CONECT CBE 4 NBC 1HBE 2HBE 3HBE CONECT CBB 4 NBC CBA 1HBB 2HBB CONECT CBA 4 CBB CAY 1HBA 2HBA CONECT CAY 4 CBA NAH 1HAY 2HAY 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 1HBD 1 CBD CONECT 2HBD 1 CBD CONECT 3HBD 1 CBD CONECT 1HBE 1 CBE CONECT 2HBE 1 CBE CONECT 3HBE 1 CBE CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT 1HAY 1 CAY CONECT 2HAY 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 CONECT HAO 1 NAO END HET BI1 55 HETSYN BI1 RBT205 INHIBITOR HETNAM BI1 3-{1-[3-(DIMETHYLAMINO)PROPYL]-1H-INDOL-3-YL}-4-(1H- HETNAM 2 BI1 INDOL-3-YL)-1H-PYRROLE-2,5-DIONE FORMUL BI1 C25 H24 N4 O2 RESIDUE BI2 59 CONECT CBD 4 NBC 1HBD 2HBD 3HBD CONECT NBC 3 CBD CBG CBB CONECT CBG 4 NBC CBF 1HBG 2HBG CONECT CBF 4 CBG CBE 1HBF 2HBF CONECT CBE 4 CBF CBB 1HBE 2HBE CONECT CBB 4 NBC CBE CBA HBB CONECT CBA 4 CBB CAY 1HBA 2HBA CONECT CAY 4 CBA NAH 1HAY 2HAY 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 1HBD 1 CBD CONECT 2HBD 1 CBD CONECT 3HBD 1 CBD CONECT 1HBG 1 CBG CONECT 2HBG 1 CBG CONECT HBB 1 CBB CONECT 1HBF 1 CBF CONECT 2HBF 1 CBF CONECT 1HBE 1 CBE CONECT 2HBE 1 CBE CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT 1HAY 1 CAY CONECT 2HAY 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 CONECT HAO 1 NAO END HET BI2 59 HETNAM BI2 3-(1H-INDOL-3-YL)-4-(1-{2-[(2S)-1-METHYLPYRROLIDINYL] HETNAM 2 BI2 ETHYL}-1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE FORMUL BI2 C27 H26 N4 O2 RESIDUE BI3 49 CONECT NBC 32HBC 1HBC CBB CONECT CBB 4 NBC CBA 1HBB 2HBB CONECT CBA 4 CBB CAY 1HBA 2HBA CONECT CAY 4 CBA NAH 1HAY 2HAY 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 1HBC 1 NBC CONECT 2HBC 1 NBC CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT 1HAY 1 CAY CONECT 2HAY 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 CONECT HAO 1 NAO END HET BI3 49 HETSYN BI3 INHIBITOR OF 3-PHOSPHOINOSITIDE DEPENDENT PROTEIN HETSYN 2 BI3 KINASE-1 HETNAM BI3 3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-4-(1H-INDOL-3-YL)- HETNAM 2 BI3 1H-PYRROLE-2,5-DIONE FORMUL BI3 C23 H20 N4 O2 RESIDUE BI5 39 CONECT N1 2 C5 C1 CONECT C1 3 N1 C6 C2 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 1H6 2H6 CONECT N2 3 C6 C7 HN2 CONECT C7 3 N2 O2 C8 CONECT C8 3 C7 C13 C9 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 C19 C15 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 HN2 1 N2 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 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 1HB0 2HB0 3HB0 CONECT NBC 31HBC 2HBC CBB CONECT CBB 4 NBC 1HBB 2HBB CBA CONECT CBA 4 CBB 1HBA 2HBA CAY CONECT CAY 4 CBA 1HAY 2HAY NAH CONECT NAH 3 CAY CAW CAE CONECT CAW 3 NAH HAW CAG CONECT CAE 3 NAH CAF CAD CONECT CAF 3 CAE HAF CAA CONECT CAA 3 CAF HAA CAB CONECT CAB 3 CAA HAB CAC CONECT CAC 3 CAB HAC CAD 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 HAU CAV 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 HAP CAQ CONECT CAQ 3 CAP HAQ CAR CONECT CAR 3 CAQ HAR CAS CONECT CAS 3 CAR HAS CAN CONECT CAN 3 CAM CAS NAO CONECT NAO 3 CB0 CAN CAL CONECT CAL 3 CAK NAO HAL CONECT 1HB0 1 CB0 CONECT 2HB0 1 CB0 CONECT 3HB0 1 CB0 CONECT HAL 1 CAL CONECT HAS 1 CAS CONECT HAR 1 CAR CONECT HAQ 1 CAQ CONECT HAP 1 CAP CONECT HAU 1 NAU CONECT HAW 1 CAW CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAA 1 CAA CONECT HAF 1 CAF CONECT 1HAY 1 CAY CONECT 2HAY 1 CAY CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 1HBC 1 NBC CONECT 2HBC 1 NBC END HET BI8 52 HETNAM BI8 3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-4-(1-METHYL-1H- HETNAM 2 BI8 INDOL-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 1H12 2H12 CONECT N14 3 O17 O18 C28 CONECT C16 4 C21 N23 1H16 2H16 CONECT O17 1 N14 CONECT O18 1 N14 CONECT C19 3 C11 C28 H19 CONECT C21 4 N2 C16 1H21 2H21 CONECT C22 4 C6 C27 1H22 2H22 CONECT N23 3 C12 C16 C27 CONECT C24 3 C26 C33 C37 CONECT C25 4 N2 C12 1H25 2H25 CONECT C26 3 C24 C31 H26 CONECT C27 4 C22 N23 1H27 2H27 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 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H5 1 O5 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H9 1 O9 CONECT H37 1 C37 CONECT H19 1 C19 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H26 1 C26 END HET BIA 51 HETSYN BIA BIA 3-335 HETNAM BIA 1-(3,4,DIHYDROXY-5-NITROPHENYL)-3-{4-[3- HETNAM 2 BIA (TRIFLUOROMETHYL) PHENYL] PIPERAZIN-1-YL}PROPAN-1-ONE FORMUL BIA C20 H20 N3 O5 F3 RESIDUE BIB 15 CONECT O7 1 C5 CONECT C5 3 O7 C3 O6 CONECT O6 1 C5 CONECT C3 4 C5 C4 H3 C2 CONECT C2 4 C3 1H2 2H2 3H2 CONECT C4 4 C3 N1 1H4 2H4 CONECT N1 3 C4 1HN1 2HN1 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 END HET BIB 15 HETNAM BIB BETA-AMINO ISOBUTYRATE FORMUL BIB C4 H8 N1 O2 RESIDUE BIC 39 CONECT C1 4 C2 N2 C8 H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 N1 1H3 2H3 CONECT C4 4 C5 N1 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 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 1HN3 2HN3 CONECT C9 4 C6 C10 1H9 2H9 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H8 1 C8 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT 1H9 1 C9 CONECT 2H9 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- HETNAM 2 BIC DIAZANONAN-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 1H17 2H17 3H17 CONECT C15 4 C16 C14 O4 H15 CONECT O4 2 C15 HO4 CONECT C14 4 C15 N1 1H14 2H14 CONECT N1 3 C14 C13 HN1 CONECT C13 3 N1 O3 C12 CONECT O3 1 C13 CONECT C12 4 C13 C11 1H12 2H12 CONECT C11 4 C12 C9 O2 H11 CONECT C9 4 C11 C10 C8 H9 CONECT C10 4 C9 1H10 2H10 3H10 CONECT C8 4 C9 C7 1H8 2H8 CONECT C7 4 C8 C6 1H7 2H7 CONECT O2 2 C11 C6 CONECT C6 4 C7 O2 C5 H6 CONECT C5 4 C6 C4 1H5 2H5 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 1H1 2H1 3H1 CONECT N2 3 C18 C19 HN2 CONECT C19 4 N2 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 O6 C23 H22 CONECT C23 4 C22 C25 C24 H23 CONECT C24 4 C23 1H24 2H24 3H24 CONECT C25 4 C23 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 O7 C28 O6 CONECT O6 2 C22 C27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 4 C29 C31 1H30 2H30 CONECT C31 4 C30 C32 O7 H31 CONECT O7 2 C27 C31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C33 C36 C35 H34 CONECT C35 4 C34 1H35 2H35 3H35 CONECT C36 3 C34 C37 H36 CONECT C37 3 C36 C38 C39 CONECT C38 4 C37 1H38 2H38 3H38 CONECT C39 4 C37 O8 C40 H39 CONECT C40 4 C39 1H40 2H40 3H40 CONECT O8 2 C39 HO8 CONECT H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT H15 1 C15 CONECT HO4 1 O4 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT HN1 1 N1 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H11 1 C11 CONECT H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT HN2 1 N2 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT H36 1 C36 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 1 C38 CONECT H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 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- HETSYN 2 BID HYDROXY-3,5-DIMETHYLHEPT-4-EN-1-YL]-3-METHYL-1,7- HETSYN 3 BID DIOXASPIRO[5.5]UNDEC-2-YL}PROPYL)-2-METHYL-4-[({(2S, HETSYN 4 BID 3S,6R)-3-METHYL-6-[(3E)-2-OXOPENT-3-EN-1-YL]TETRAHYDRO HETSYN 5 BID -2H-PYRAN-2-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 H10 1 C10 CONECT H12 1 C12 CONECT H11 1 C11 END HET BIE 28 HETNAM BIE (3,4-DIHYDROXY-2-NITROPHENYL)(PHENYL)METHANONE FORMUL BIE C13 H9 N1 O5 RESIDUE BIF 33 CONECT N 3 CA 1HN 2HN CONECT CA 4 N C HA CB CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT CB 4 CA 1HB 2HB CG CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG HD2 CE2 CONECT CE2 3 CD2 HE2 CZ CONECT CZ 3 CE2 CE1 C12 CONECT CE1 3 CZ HE1 CD1 CONECT CD1 3 CG CE1 HD1 CONECT C8 3 C13 H8 C9 CONECT C9 3 C8 H9 C10 CONECT C10 3 C9 H10 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 CZ C11 C13 CONECT C13 3 C8 C12 H13 CONECT O 1 C CONECT HXT 1 OXT CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HE1 1 CE1 CONECT HD1 1 CD1 CONECT H13 1 C13 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 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 C2 O32 O3 CONECT O32 1 S3 CONECT O3 2 S3 HO3 CONECT C2 3 S3 C4 C1 CONECT C1 3 C2 H1 C CONECT C 3 C1 H C8A CONECT C8A 3 C C4A C5 CONECT C5 3 C8A C7 H5 CONECT C4A 3 C8A C9 C4 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 HO6 1 O6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H 1 C CONECT H5 1 C5 CONECT HO3 1 O3 END HET BIH 26 HETSYN BIH 2,6-NAPHTHALENEDISULFONIC ACID; 2,6- HETSYN 2 BIH NAPHTHALENEDISULPHONIC 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 C5 C7 CONECT C7 3 C6 H7 C8 CONECT C8 3 C7 H8 C8A CONECT C8A 3 C8 C4A C1 CONECT C4A 3 C8A C4 C5 CONECT C5 3 C6 C4A H5 CONECT C4 3 C4A C3 H4 CONECT C1 3 C8A H1 C2 CONECT C2 3 C1 C3 O2 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 H32 1 O32 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H1 1 C1 CONECT HO2 1 O2 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 N10 C14 CONECT C11 3 C8 N10 C15 CONECT C12 3 C7 C9 C13 CONECT C13 3 C12 O3A O3B CONECT C14 3 C9 O4A O4B CONECT C15 4 C11 1H15 2H15 3H15 CONECT C16 4 C17 1H16 2H16 3H16 CONECT C17 4 C16 N10 1H17 2H17 CONECT C18 3 C8 O8A O8 CONECT C19 4 O8 C20 C21 H19 CONECT C20 4 C19 1H20 2H20 3H20 CONECT C21 4 C19 1H21 2H21 3H21 CONECT N10 3 C9 C11 C17 CONECT O3A 1 C13 CONECT O3B 2 C13 3HOB CONECT O4A 1 C14 CONECT O4B 2 C14 4HOB 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 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 3HOB 1 O3B CONECT 4HOB 1 O4B END HET BIN 49 HETNAM BIN 2,3-DICARBOXY-4-(2-CHLORO-PHENYL)-1-ETHYL-5- HETNAM 2 BIN ISOPROPOXYCARBONYL-6-METHYL-PYRIDINIUM FORMUL BIN C20 H21 N1 O6 CL1 1+ RESIDUE BIO 28 CONECT N1 2 C2 C8A CONECT N2 3 C2 1HN2 2HN2 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 C9 N5 CONECT N5 2 C4A C6 CONECT C9 4 C6 C10 O9 H9 CONECT O9 2 C9 HO9 CONECT C10 4 C9 C11 O10 H10 CONECT O10 2 C10 HO1 CONECT C11 4 C10 1H11 2H11 3H11 CONECT 1HN2 1 N2 CONECT 2HN2 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 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 END HET BIO 28 HETNAM BIO BIOPTERIN FORMUL BIO C9 H11 N5 O3 RESIDUE BIP 24 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 C H2 CONECT C3 4 C2 I 1H3 2H3 CONECT I 1 C3 CONECT C 4 C2 C1' 1H 2H 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 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H 1 C CONECT 2H 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 O2 I1 RESIDUE BIQ 84 CONECT C1 3 C48 C2 H1 CONECT C2 3 C1 C45 C3 CONECT C3 4 C2 O4 2H3 1H3 CONECT O4 2 C3 C5 CONECT C5 3 O4 O44 N6 CONECT N6 3 C5 C7 HN6 CONECT C7 4 N6 C41 C8 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 2H12 1H12 CONECT C13 3 C12 N14 O15 CONECT N14 3 C13 2H14 1H14 CONECT O15 1 C13 CONECT C16 3 C11 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 HN18 CONECT C19 4 N18 C26 C20 H19 CONECT C20 3 C19 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 C23 HN22 CONECT C23 4 N22 C24 2H23 1H23 CONECT C24 4 C23 C25 2H24 1H24 CONECT C25 4 C24 3H25 2H25 1H25 CONECT C26 4 C19 C27 2H26 1H26 CONECT C27 3 C26 C43 C28 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 C41 C35 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 2H41 1H41 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 1H3 1 C3 CONECT 2H3 1 C3 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H14 1 N14 CONECT 2H14 1 N14 CONECT HN18 1 N18 CONECT H19 1 C19 CONECT HN22 1 N22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT 1H41 1 C41 CONECT 2H41 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 CONECT HN10 1 N10 CONECT H11 1 C11 END HET BIQ 84 HETNAM BIQ BENZYL [12-(2-AMINO-2-OXOETHYL)-4-NITRO-10,13-DIOXO- HETNAM 2 BIQ 15-[(PROPYLAMINO)CARBONYL]-2-OXA-11,14- HETNAM 3 BIQ DIAZATRICYCLO[15 .2.2.1~3,7~]DOCOSA-1(19),3(22),4,6, HETNAM 4 BIQ 17,20-HEXAEN-9-YL]CARBAMATE FORMUL BIQ C33 H36 N6 O9 RESIDUE BIR 56 CONECT C3 4 C2 1H3 2H3 3H3 CONECT C2 4 C3 P4 H2 N1 CONECT N1 3 C2 1HN1 2HN1 CONECT P4 4 C2 C7 O6 O5 CONECT O6 1 P4 CONECT O5 2 P4 HO5 CONECT C7 4 P4 C8 1H7 2H7 CONECT C8 4 C7 C10 H8 C9 CONECT C10 3 C8 N24 O23 CONECT O23 1 C10 CONECT N24 3 C10 C25 H24 CONECT C25 4 N24 C27 H25 C26 CONECT C26 4 C25 1H26 2H26 3H26 CONECT C27 3 C25 O28 O29 CONECT O28 2 C27 H28 CONECT O29 1 C27 CONECT C9 4 C8 1H9 2H9 C11 CONECT C11 3 C9 C12 C16 CONECT C12 3 C11 H12 C13 CONECT C13 3 C12 H13 C14 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 H15 C16 CONECT C16 3 C11 C15 H16 CONECT C17 3 C14 C18 C22 CONECT C18 3 C17 H18 C19 CONECT C19 3 C18 H19 C20 CONECT C20 3 C19 H20 C21 CONECT C21 3 C20 H21 C22 CONECT C22 3 C17 C21 H22 CONECT H28 1 O28 CONECT H25 1 C25 CONECT H24 1 N24 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 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 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT HO5 1 O5 CONECT H2 1 C2 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 END HET BIR 56 HETNAM BIR N-[3-[(1-AMINOETHYL)(HYDROXY)PHOSPHORYL]-2-(1,1'- HETNAM 2 BIR BIPHENYL-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 BHO2 CONECT O3B 1 PB CONECT PA 4 O1A O2A O3A O5* CONECT O1A 2 PA AHO1 CONECT O2A 1 PA CONECT O3A 2 PB PA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* O3* C2* H3* CONECT O3* 2 C3* 3HO* CONECT C2* 4 C3* O2* C1* H2* CONECT O2* 2 C2* 2HO* 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 1HN6 2HN6 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 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 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 BHO2 1 O2B CONECT AHO1 1 O1A CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 3HO* 1 O3* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H2 1 C2 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT HO1 1 ON1 CONECT HO2 1 ON2 END HET BIS 61 HETNAM BIS 1,1,5,5-TETRAFLUOROPHOSPHOPENTYLPHOSPHONIC ACID HETNAM 2 BIS ADENYLATE ESTER FORMUL BIS C15 H22 N5 O12 F4 P3 RESIDUE BIT 38 CONECT O2 1 C4 CONECT C4 3 O2 C3 C5 CONECT C5 3 C4 C10 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C18 C8 CONECT C18 4 C7 1H18 2H18 3H18 CONECT C8 3 C7 C9 H8 CONECT C10 3 C5 C9 N2 CONECT C9 3 C8 C10 H9 CONECT C3 4 C4 C2 C11 O1 CONECT C11 3 C3 N2 N1 CONECT N2 2 C10 C11 CONECT O1 2 C3 HO1 CONECT C2 4 C3 C1 1H2 2H2 CONECT C1 4 C2 N1 1H1 2H1 CONECT N1 3 C11 C1 C12 CONECT C12 3 N1 C17 C13 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 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HO1 1 O1 CONECT H6 1 C6 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 END HET BIT 38 HETSYN BIT (S)-BLEBBISTATIN, (3AS)-3A-HYDROXY-6-METHYL-1-PHENYL- HETSYN 2 BIT 3,3A-DIHYDRO-1H-PYRROLO[2,3-B]QUINOLIN-4(2H)-ONE HETNAM BIT (-)-1-PHENYL-1,2,3,4-TETRAHYDRO-4-HYDROXYPYRROLO[2,3- HETNAM 2 BIT B]-7-METHYLQUINOLIN-4-ONE FORMUL BIT C18 H16 N2 O2 RESIDUE BIZ 94 CONECT C 3 N1 *N1 O 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 N13 O12 CONECT O12 1 C11 CONECT N13 3 C11 C14 C17 CONECT C14 4 N13 C15 1H14 2H14 CONECT C15 4 C14 C16 C18 H15 CONECT C16 3 C15 C17 C23 CONECT C17 3 N13 C16 C19 CONECT C18 4 C15 1H18 2H18 3H18 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C22 O21 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 1H26 2H26 3H26 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 *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 *N13 *O12 CONECT *O12 1*C11 CONECT *N13 3*C11 *C14 *C17 CONECT *C14 4*N13 *C15 1H4* 2H4* CONECT *C15 4*C14 *C16 *C18 *H15 CONECT *C16 3*C15 *C17 *C23 CONECT *C17 3*N13 *C16 *C19 CONECT *C18 4*C15 1H8* 2H8* 3H8* CONECT *C19 3*C17 *C20 *H19 CONECT *C20 3*C19 *C22 *O21 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 1H6* 2H6* 3H6* CONECT *N27 3*C22 *C25 *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 1H14 1 C14 CONECT 2H14 1 C14 CONECT H15 1 C15 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H19 1 C19 CONECT HO2 1 O21 CONECT H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 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*C10 CONECT 1H4* 1*C14 CONECT 2H4* 1*C14 CONECT *H15 1*C15 CONECT 1H8* 1*C18 CONECT 2H8* 1*C18 CONECT 3H8* 1*C18 CONECT *H19 1*C19 CONECT *HO2 1*O21 CONECT *H25 1*C25 CONECT 1H6* 1*C26 CONECT 2H6* 1*C26 CONECT 3H6* 1*C26 CONECT *HN7 1*N27 END HET BIZ 94 HETNAM BIZ BIZELESIN FORMUL BIZ C43 H38 N8 O5 RESIDUE BJH 33 CONECT C2 4 C1 C5 1H2 2H2 CONECT C1 4 C2 N1 B H1 CONECT N1 3 C1 C3 HN1 CONECT C3 3 N1 C4 O2 CONECT C4 4 C3 1H4 2H4 3H4 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 1HOB 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 2HOB CONECT O5 2 C10 HO5 CONECT 1HOB 1 OB1 CONECT 2HOB 1 OB2 CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HN1 1 N1 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HO5 1 O5 CONECT HO3 1 O3 END HET BJH 33 HETNAM BJH 1(R)-1-ACETAMIDO-2-(3-CARBOXY-2-HYDROXYPHENYL)ETHYL HETNAM 2 BJH BORONIC ACID FORMUL BJH C11 H14 N1 O6 B1 RESIDUE BJI 32 CONECT C2 4 C1 C5 1H2 2H2 CONECT C1 4 C2 N1 B H1 CONECT N1 3 C1 C3 HN1 CONECT C3 3 N1 C4 O2 CONECT C4 4 C3 1H4 2H4 3H4 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 1HOB 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 2HOB CONECT 1HOB 1 OB1 CONECT 2HOB 1 OB2 CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HN1 1 N1 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT HO3 1 O3 END HET BJI 32 HETNAM BJI 1(R)-1-ACETAMIDO-2-(3-CARBOXYPHENYL)ETHYL BORONIC ACID FORMUL BJI C11 H14 N1 O5 B1 RESIDUE BJP 42 CONECT C2 4 C1 C5 1H2 2H2 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 1HOB 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 2HOB CONECT C19 3 C20 C24 C25 CONECT C20 3 C19 C21 1H20 CONECT C21 3 C20 C22 1H21 CONECT C22 3 C21 C23 1H22 CONECT C23 3 C22 C24 1H23 CONECT C24 3 C19 C23 1H24 CONECT C25 4 C19 C26 1H25 2H25 CONECT C26 3 C25 O6 N1 CONECT O6 1 C26 CONECT N1 3 C1 C26 HN1 CONECT 1HOB 1 OB1 CONECT 2HOB 1 OB2 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT HO3 1 O3 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H20 1 C20 CONECT 1H21 1 C21 CONECT 1H22 1 C22 CONECT 1H23 1 C23 CONECT 1H24 1 C24 END HET BJP 42 HETNAM BJP (1R)-2-PHENYLACETAMIDO-2-(3-CARBOXYPHENYL)ETHYL HETNAM 2 BJP BORONIC ACID FORMUL BJP C17 H18 N1 O5 B1 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 C10 O9 CONECT O9 1 C8 CONECT C10 4 C8 N16 H10 C11 CONECT C11 4 C10 1H11 2H11 C12 CONECT C12 4 C11 1H12 2H12 C13 CONECT C13 4 C12 1H13 2H13 C14 CONECT C14 4 C13 1H14 2H14 N15 CONECT N15 3 C14 1H15 2H15 CONECT N16 3 C10 C17 H16 CONECT C17 3 N16 C19 O18 CONECT O18 1 C17 CONECT C19 4 C17 C24 H19 C20 CONECT C20 4 C19 1H20 2H20 C21 CONECT C21 4 C20 1H21 2H21 C22 CONECT C22 4 C21 1H22 2H22 C23 CONECT C23 4 C22 1H23 2H23 3H23 CONECT C24 4 C19 N25 1H24 2H24 CONECT N25 3 C24 N26 H25 CONECT N26 3 N25 C27 H26 CONECT C27 4 N26 C32 1H27 2H27 CONECT C32 4 C27 C34 H32 C31 CONECT C31 4 C32 1H31 2H31 C30 CONECT C30 4 C31 1H30 2H30 C29 CONECT C29 4 C30 1H29 2H29 C28 CONECT C28 4 C29 1H28 2H28 3H28 CONECT C34 3 C32 N35 O33 CONECT O33 1 C34 CONECT N35 3 C34 C41 H35 CONECT C41 4 N35 C40 H41 C43 CONECT C40 4 C41 C39 1H40 2H40 CONECT C39 4 C40 C38 1H39 2H39 CONECT C38 4 C39 C37 1H38 2H38 CONECT C37 4 C38 N36 1H37 2H37 CONECT N36 3 C37 1H36 2H36 CONECT C43 3 C41 O42 N44 CONECT O42 1 C43 CONECT N44 3 C43 H44 C45 CONECT C45 3 N44 C50 C46 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 1H36 1 N36 CONECT 2H36 1 N36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT H41 1 C41 CONECT H35 1 N35 CONECT H32 1 C32 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H26 1 N26 CONECT H25 1 N25 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H19 1 C19 CONECT H16 1 N16 CONECT H10 1 C10 CONECT HN7 1 N7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 N15 CONECT 2H15 1 N15 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT H44 1 N44 CONECT H50 1 C50 CONECT H49 1 C49 CONECT H48 1 C48 CONECT H47 1 C47 CONECT H46 1 C46 END HET BL5 112 HETNAM BL5 2-{N'-[2-(5-AMINO-1-PHENYLCARBAMOYL-PENTYLCARBAMOYL)- HETNAM 2 BL5 HEXYL]-HYDRAZINOMETHYL}-HEXANOIC ACID(5-AMINO-1- HETNAM 3 BL5 PHENYLCARBAMOYL-PENTYL)-AMIDE FORMUL BL5 C38 H62 N8 O4 RESIDUE BLA 77 CONECT CHA 3 C1A C4D HHA CONECT N A 3 C1A C4A H A CONECT C1A 3 CHA N A C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 N A C3A CHB CONECT CMA 4 C3A 1HMA 2HMA 3HMA CONECT CAA 4 C2A CBA 1HAA 2HAA CONECT CBA 4 CAA CGA 1HBA 2HBA CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT CHB 3 C4A C1B HHB CONECT N B 3 C1B C4B H B CONECT C1B 3 CHB N B C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 N B C3B O B CONECT CMB 4 C2B 1HMB 2HMB 3HMB CONECT O B 1 C4B CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB 1HBB 2HBB CONECT N C 3 C1C C4C H C CONECT C1C 3 N C C2C O C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 N C C3C CHD CONECT CMC 4 C2C 1HMC 2HMC 3HMC CONECT O C 1 C1C CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC 1HBC 2HBC CONECT CHD 3 C4C C1D HHD CONECT N D 2 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 1HMD 2HMD 3HMD CONECT CAD 4 C3D CBD 1HAD 2HAD CONECT CBD 4 CAD CGD 1HBD 2HBD CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT H A 1 N A CONECT 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT H2A 1 O2A CONECT HHB 1 CHB CONECT H B 1 N B CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT HAB 1 CAB CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT H C 1 N C CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT HAC 1 CAC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT HHD 1 CHD CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HBD 1 CBD CONECT 2HBD 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 H2 C3 NB CONECT C1 3 NA C2 O1 CONECT O1 1 C1 CONECT NC 3 HNC C3 C6 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 H34 C33 CC CONECT C36 3 C34 O36 NL CONECT O36 1 C36 CONECT OH2 2 HO2 C33 CONECT C31 4 NK CB H31 C33 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 1H50 2H50 CONECT C51 4 C50 C52 1H51 2H51 CONECT C52 4 C51 1H52 2H52 C53 CONECT C53 4 C52 1H53 2H53 NR CONECT C54 3 NR NS NT CONECT NR 3 C53 C54 HNR CONECT NS 3 C54 1HNS 2HNS CONECT NT 3 C54 1HNT 2HNT CONECT O59 2 C59 HO59 CONECT O58 2 C58 HO58 CONECT C61 4 O61 C60 1H61 2H61 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 1HNQ 2HNQ CONECT C70 3 O68 NQ O70 CONECT O70 1 C70 CONECT O66 2 C66 HO66 CONECT C66 4 C65 O66 1H66 2H66 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 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 1H50 1 C50 CONECT 2H50 1 C50 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT HNR 1 NR CONECT 1HNS 1 NS CONECT 2HNS 1 NS CONECT 1HNT 1 NT CONECT 2HNT 1 NT CONECT HO59 1 O59 CONECT HO58 1 O58 CONECT 1H61 1 C61 CONECT 2H61 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 1HNQ 1 NQ CONECT 2HNQ 1 NQ CONECT HO66 1 O66 CONECT 1H66 1 C66 CONECT 2H66 1 C66 CONECT HNH 1 NH END HET BLB 183 HETNAM BLB BLEOMYCIN B2 FORMUL BLB C55 H85 N20 O21 S2 RESIDUE BLE 23 CONECT CA 4 CB N B HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG 1HD1 2HD1 3HD1 CONECT CD2 4 CG 1HD2 2HD2 3HD2 CONECT N 3 CA 1HN 2HN CONECT B 3 CA O1 O2 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 CG CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 1 CD2 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HO1 1 O1 CONECT HO2 1 O2 END HET BLE 23 HETNAM BLE LEUCINE BORONIC ACID FORMUL BLE C5 H14 N1 O2 B1 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 C8 O7 CONECT O7 1 C7 CONECT C8 4 C7 1H8 2H8 3H8 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 3HO4 CONECT C6 4 C5 O6 1H6 2H6 CONECT O6 2 C6 HO6 CONECT CA 4 CB N C9 HA CONECT CB 4 O1 CA CG HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG C10 N HD CONECT N 4 CA CD 1HN 2HN CONECT C9 4 CA O9 1H9 2H9 CONECT O9 2 C9 HO9 CONECT C10 3 CD N3 O10 CONECT O10 1 C10 CONECT N3 3 C10 C11 HN3 CONECT C11 4 N3 C12 1H11 2H11 CONECT C12 4 C11 S 1H12 2H12 CONECT S 4 C12 OS1 OS2 OS3 CONECT OS1 1 S CONECT OS2 1 S CONECT OS3 2 S 3HOS 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 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT HO3 1 O3 CONECT 3HO4 1 O43 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO6 1 O6 CONECT HA 1 CA CONECT HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT HD 1 CD CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT HO9 1 O9 CONECT HN3 1 N3 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3HOS 1 OS3 END HET BLG 65 HETSYN BLG BULGECIN A HETNAM BLG 4-O-(4-O-SULFONYL-N-ACETYLGLUCOSAMININYL)-5- HETNAM 2 BLG METHYLHYDROXY-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 1H1 CONECT C2 4 C1 N3 1H2 2H2 CONECT N3 3 C2 C4 S1 CONECT C4 4 N3 C5 1H4 2H4 CONECT C5 3 N1 C4 O11 CONECT O11 1 C5 CONECT C01 4 N1 C09 C03 1H01 CONECT C09 3 C01 O09 N10 CONECT O09 1 C09 CONECT N10 3 C09 C1' 1H10 CONECT C03 4 C01 C06 1H03 2H03 CONECT C06 4 C1 C03 1H06 2H06 CONECT S1 4 N3 O2 C02 O1 CONECT O2 1 S1 CONECT C02 4 S1 C6* 1H02 2H02 CONECT O1 1 S1 CONECT C1' 4 N10 C2' 1H1' 2H1' CONECT C2' 4 C1' C3' C4' 1H2' CONECT C3' 4 C2' C7' 1H3' 2H3' CONECT C7' 4 C3' N1' 1H7' 2H7' CONECT C4' 4 C2' C5' 1H4' 2H4' CONECT C5' 4 C4' N1' 1H5' 2H5' CONECT N1' 3 C7' C5' C6' CONECT C6' 3 N1' N2' N3' CONECT N2' 3 C6' 1HN2 2HN2 CONECT N3' 2 C6' O3' CONECT O3' 2 N3' 1HO3 CONECT C6* 3 C02 C1* C5* CONECT C1* 3 C6* C2* 1H1* CONECT C2* 3 C1* C3* 1H2* CONECT C3* 3 C2* C4* 1H3* CONECT C4* 3 C3* C5* 1H4* CONECT C5* 3 C6* C4* 1H5* CONECT 1H3* 1 C3* CONECT 1H2* 1 C2* CONECT 1H1* 1 C1* CONECT 1H4* 1 C4* CONECT 1H5* 1 C5* CONECT 1H02 1 C02 CONECT 2H02 1 C02 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 1H06 1 C06 CONECT 2H06 1 C06 CONECT 1H03 1 C03 CONECT 2H03 1 C03 CONECT 1H01 1 C01 CONECT 1H10 1 N10 CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 1H2' 1 C2' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H4' 1 C4' CONECT 2H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT 1HN2 1 N2' CONECT 2HN2 1 N2' CONECT 1HO3 1 O3' END HET BLI 66 HETNAM BLI 4-OXO-2-PHENYLMETHANESULFONYL-OCTAHYDRO-PYRROLO[1,2-A] HETNAM 2 BLI PYRAZINE-6-CARBOXYLIC ACID [1-(N-HYDROXYCARBAMIMIDOYL) HETNAM 3 BLI -PIPERIDIN-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 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 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 1H22 2H22 CONECT C23 4 C01 C22 1H23 2H23 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 1H38 2H38 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 1H48 2H48 CONECT H02 1 C02 CONECT H06 1 C06 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H08 1 C08 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H09 1 C09 CONECT H10 1 C10 CONECT H11 1 C11 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H25 1 O25 CONECT H18 1 C18 CONECT H24 1 O24 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H21 1 N21 CONECT H39 1 C39 CONECT H28 1 N28 CONECT H29 1 C29 CONECT H35 1 C35 CONECT H32 1 C32 CONECT H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H36 1 O36 CONECT H46 1 C46 CONECT H42 1 C42 CONECT H45 1 C45 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H47 1 O47 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) HETNAM 3 BLL HEXANEDIAMIDE FORMUL BLL C40 H44 N2 O6 RESIDUE BLM 181 CONECT NA 3 C1 HA2 HA1 CONECT C2 4 C1 H2 C3 NB CONECT C1 3 NA C2 O1 CONECT O1 1 C1 CONECT NC 3 HNC C3 C6 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 H34 C33 CC CONECT C36 3 C34 O36 NL CONECT O36 1 C36 CONECT OH2 2 HO2 C33 CONECT C31 4 NK CB H31 C33 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 1H50 2H50 CONECT C51 4 C50 C52 1H51 2H51 CONECT C52 4 C51 S53 1H52 2H52 CONECT S53 4 C52 C55 C54 H53 CONECT C55 4 S53 1H55 2H55 3H55 CONECT C54 4 S53 1H54 2H54 3H54 CONECT O59 2 C59 HO59 CONECT O58 2 C58 HO58 CONECT C61 4 O61 C60 1H61 2H61 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 1HNQ 2HNQ CONECT C70 3 O68 NQ O70 CONECT O70 1 C70 CONECT O66 2 C66 HO66 CONECT C66 4 C65 O66 1H66 2H66 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 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 1H50 1 C50 CONECT 2H50 1 C50 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT 1H55 1 C55 CONECT 2H55 1 C55 CONECT 3H55 1 C55 CONECT 1H54 1 C54 CONECT 2H54 1 C54 CONECT 3H54 1 C54 CONECT HO59 1 O59 CONECT HO58 1 O58 CONECT 1H61 1 C61 CONECT 2H61 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 1HNQ 1 NQ CONECT 2HNQ 1 NQ CONECT HO66 1 O66 CONECT 1H66 1 C66 CONECT 2H66 1 C66 CONECT H53 1 S53 CONECT HNH 1 NH 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 1HC2 2HC2 CONECT C3 4 C2 O2 1HC3 2HC3 CONECT C5 4 C6 O2 1HC5 2HC5 CONECT C6 4 C5 N1 1HC6 2HC6 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 1HCB 2HCB CONECT CG 4 CB CD1 CD2 HCG CONECT CD1 4 CG 1HD1 2HD1 3HD1 CONECT CD2 4 CG 1HD2 2HD2 3HD2 CONECT C 3 CA O N' CONECT O 1 C CONECT CB' 4 OG CA' 1HB' 2HB' CONECT N' 3 C CA' HN' CONECT OG 2 CB' CD CONECT CD 4 OG C1' 1HCD 2HCD CONECT C1' 3 CD C2' C6' CONECT C2' 3 C1' C3' CH2' CONECT C3' 3 C2' C4' CH3' CONECT C4' 3 C3' C5' CH4' CONECT C5' 3 C4' C6' CH5' CONECT C6' 3 C1' C5' CH6' CONECT C' 2 N40 CA' CONECT N40 1 C' CONECT CA' 4 CB' N' C' CHA' CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT HN 1 N CONECT HCA 1 CA CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT HCG 1 CG CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 1 CD2 CONECT 1HB' 1 CB' CONECT 2HB' 1 CB' CONECT HN' 1 N' CONECT 1HCD 1 CD CONECT 2HCD 1 CD CONECT CH2' 1 C2' CONECT CH3' 1 C3' CONECT CH4' 1 C4' CONECT CH5' 1 C5' CONECT CH6' 1 C6' CONECT CHA' 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 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 1HN4 2HN4 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 1H8 2H8 CONECT C9 4 C8 N9 C10 H9 CONECT N9 3 C9 1HN9 2HN9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 N12 1H11 2H11 CONECT N12 3 C11 C13 C14 CONECT C13 4 N12 1H13 2H13 3H13 CONECT C14 3 N12 N14 N15 CONECT N14 2 C14 HN14 CONECT N15 3 C14 1H15 2H15 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT H5* 1 C5* CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT HN6 1 N6 CONECT 1HN9 1 N9 CONECT 2HN9 1 N9 CONECT HN14 1 N14 CONECT 1H15 1 N15 CONECT 2H15 1 N15 CONECT HO4 1 O4 END HET BLS 56 HETNAM BLS BLASTICIDIN S FORMUL BLS C17 H26 N8 O5 RESIDUE BLT 38 CONECT C1 4 C2 O1 C5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 SE4 1H3 2H3 CONECT SE4 3 C3 C7 C5 CONECT C5 4 C1 SE4 C6 H5 CONECT C6 4 C5 O6 1H6 2H6 CONECT O6 2 C6 HO6 CONECT C7 4SE4 C8 1H7 2H7 CONECT C8 4 C7 C9 O8 H8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 C10 O9 H9 CONECT C10 4 C9 O10 1H10 2H10 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 H10 1 O10 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO6 1 O6 END HET BLT 38 HETSYN BLT DIASTEREOMER OF SELENO-SALACINOL HETNAM BLT 1,4-DIDEOXY-1,4-[[2R,3R)-2,4-DIHYDROXY-3-(SULFOXY) HETNAM 2 BLT BUTYL]EPISELENONIUMYLIDENE]-D-ARABINITOL INNER SALT FORMUL BLT C9 H18 O9 S1 SE1 RESIDUE BLV 77 CONECT N A 3 C1A C4A H A CONECT C1A 3 N A C2A O A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 N A C3A CHB CONECT CMA 4 C3A 1HMA 2HMA 3HMA CONECT O A 1 C1A CONECT CAA 4 C2A CBA 1HAA 2HAA CONECT CBA 4 CAA CGA 1HBA 2HBA CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT CHB 3 C4A C1B HHB CONECT N B 3 C1B C4B H B CONECT C1B 3 CHB N B C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 N B C3B CHC CONECT CMB 4 C2B 1HMB 2HMB 3HMB CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB 1HBB 2HBB CONECT CHC 3 C4B C1C HHC CONECT N C 3 C1C C4C H C CONECT C1C 3 CHC N C C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 N C C3C CHD CONECT CMC 4 C2C 1HMC 2HMC 3HMC CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC 1HBC 2HBC CONECT CHD 3 C4C C1D HHD CONECT N D 2 C1D C4D CONECT C1D 3 CHD N D C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 N D C3D O D CONECT CMD 4 C2D 1HMD 2HMD 3HMD CONECT O D 1 C4D CONECT CAD 4 C3D CBD 1HAD 2HAD CONECT CBD 4 CAD CGD 1HBD 2HBD CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT H A 1 N A CONECT 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT H2A 1 O2A CONECT HHB 1 CHB CONECT H B 1 N B CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT HAB 1 CAB CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT HHC 1 CHC CONECT H C 1 N C CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT HAC 1 CAC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT HHD 1 CHD CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HBD 1 CBD CONECT 2HBD 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 1HN 2HN CONECT CA 4 N CB B HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG CE 1HD 2HD CONECT CE 4 CD NZ 1HE 2HE CONECT NZ 4 CE 1HZ 2HZ 3HZ CONECT B 3 CA O OXT CONECT O 2 B HO CONECT OXT 2 B HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 1HZ 1 NZ CONECT 2HZ 1 NZ CONECT 3HZ 1 NZ CONECT HO 1 O CONECT HXT 1 OXT END HET BLY 26 HETNAM BLY LYSINE BORONIC ACID FORMUL BLY C5 H16 N2 O2 B1 1+ RESIDUE BLZ 51 CONECT C1 4 O2 1H1 2H1 3H1 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 C27 C9 CONECT C9 3 N8 S23 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C22 O12 CONECT O12 2 C11 C13 CONECT C13 4 O12 C15 C14 H13 CONECT C14 4 C13 1H14 2H14 3H14 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 1H26 2H26 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 1H31 2H31 3H31 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT 1H26 1 N26 CONECT 2H26 1 N26 CONECT H28 1 C28 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 END HET BLZ 51 HETNAM BLZ 5-[5,6-BIS(METHYLOXY)-1H-BENZIMIDAZOL-1-YL]-3-{[1-(2- HETNAM 2 BLZ CHLOROPHENYL)ETHYL]OXY}-2-THIOPHENECARBOXAMIDE FORMUL BLZ C22 H20 N3 O4 CL1 S1 RESIDUE BM1 35 CONECT S1 2 C2 C5 CONECT C2 4 S1 C3 1H2 2H2 CONECT C3 4 C2 N4 1H3 2H3 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 1H8 CONECT C9 3 C8 C10 1H9 CONECT C10 3 C9 C11 1H10 CONECT C11 3 C12 C10 1H11 CONECT C13 3 C5 C14 C18 CONECT C14 3 C13 C15 1H14 CONECT C15 3 C14 CA C16 CONECT CA 4 C15 1HA 2HA 3HA CONECT C16 3 C15 C17 1H16 CONECT C17 3 C16 C18 1H17 CONECT C18 3 C13 C17 1H18 CONECT 1H8 1 C8 CONECT 1H9 1 C9 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 3HA 1 CA CONECT 1H14 1 C14 CONECT 1H10 1 C10 CONECT 1H11 1 C11 CONECT 1H18 1 C18 CONECT 1H17 1 C17 CONECT 1H16 1 C16 END HET BM1 35 HETSYN BM1 BM+21.1326 HETNAM BM1 (R)-(+)9B-(3-METHYL)PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A] HETNAM 2 BM1 ISOINDOL-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 1H16 2H16 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 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 N20 C23 C25 H24 CONECT C25 4 C24 N26 1H25 2H25 CONECT N26 3 C25 C27 HN6 CONECT C27 3 N26 O28 C29 CONECT O28 1 C27 CONECT C29 4 C27 C30 1H29 2H29 CONECT C30 4 C29 C31 1H30 2H30 CONECT C31 4 C30 N32 1H31 2H31 CONECT N32 3 C31 C33 HN2 CONECT C33 3 N32 N34 N35 CONECT N34 3 C33 1HN4 2HN4 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 1H16 1 C16 CONECT 2H16 1 C16 CONECT HO7 1 O17 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT HN6 1 N26 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT HN2 1 N32 CONECT 1HN4 1 N34 CONECT 2HN4 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- HETNAM 3 BM2 PYRROLIDINYL] METHYL]BUTANAMIDE FORMUL BM2 C23 H32 N6 O5 S1 RESIDUE BM5 38 CONECT S1 2 C2 C5 CONECT C2 4 S1 C3 1H2 2H2 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 1H8 CONECT C9 3 C8 C10 1H9 CONECT C10 3 C9 C11 1H10 CONECT C11 3 C12 C10 1H11 CONECT C13 3 C5 C14 C18 CONECT C14 3 C13 C15 1H14 CONECT C15 3 C14 C16 1H15 CONECT C16 3 C15 C17 1H16 CONECT C17 3 C16 C18 1H17 CONECT C18 3 C13 C17 1H18 CONECT CA 3 C3 OB OC CONECT OB 1 CA CONECT OC 2 CA CD CONECT CD 4 OC 1HD 2HD 3HD CONECT 1H10 1 C10 CONECT 1H11 1 C11 CONECT 1H14 1 C14 CONECT 1H15 1 C15 CONECT 1H16 1 C16 CONECT 1H17 1 C17 CONECT 1H18 1 C18 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 3HD 1 CD CONECT 1H8 1 C8 CONECT 1H9 1 C9 END HET BM5 38 HETSYN BM5 BM +50.0934 HETNAM BM5 (R)-(+) 5(9BH)-OXO-9B-PHENYL-2,3-DIHYDROTHIAZOLO[2,3- HETNAM 2 BM5 A]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 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C12 C17 C23 C24 CONECT C19 4 O3 C20 1H19 2H19 CONECT C20 4 O4 C19 1H20 2H20 CONECT C21 4 C15 1H21 2H21 3H21 CONECT C22 4 C15 1H22 2H22 3H22 CONECT C23 4 C18 1H23 2H23 3H23 CONECT C24 4 C18 1H24 2H24 3H24 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 END HET BM6 55 HETSYN BM6 BMS649 HETNAM BM6 4-[2-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO- HETNAM 2 BM6 NAPHTHALEN-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 1H16 2H16 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 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 N20 C23 C25 H24 CONECT C25 4 C24 N26 1H25 2H25 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 1H30 2H30 CONECT N31 3 C30 C32 C35 CONECT C32 4 N31 C33 1H32 2H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C29 C33 1H34 2H34 CONECT C35 3 N31 N37 N36 CONECT N37 2 C35 HN7 CONECT N36 3 C35 1HN6 2HN6 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 1H16 1 C16 CONECT 2H16 1 C16 CONECT HO7 1 O17 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT HN6 1 N26 CONECT H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1HN6 1 N36 CONECT 2HN6 1 N36 CONECT HN7 1 N37 END HET BM9 71 HETSYN BM9 BMS-189090 HETNAM BM9 [S-(R*,R*)]-1-(AMINOIMINOMETHYL)-N-[[1-[N-[(2- HETNAM 2 BM9 NAPHTHALENYLSULFONYL)-L-SERYL]-3-PYRROLIDINYL]METHYL]- HETNAM 3 BM9 3-PIPERIDENECARBOXAMIDE 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 1H6 2H6 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 1H6 1 C6 CONECT 2H6 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 3H3 2H3 1H3 CONECT C2 4 C3 C1 2H2 1H2 CONECT C1 4 C2 CA 2H1 1H1 CONECT CA 3 C1 OA NA CONECT OA 1 CA CONECT NA 3 CA 1HN 2HN CONECT 1HN 1 NA CONECT 2HN 1 NA CONECT 3H3 1 C3 CONECT 2H3 1 C3 CONECT 1H3 1 C3 CONECT 2H2 1 C2 CONECT 1H2 1 C2 CONECT 2H1 1 C1 CONECT 1H1 1 C1 END HET BMD 15 HETNAM BMD BUTYRAMIDE FORMUL BMD C4 H9 N1 O1 RESIDUE BME 10 CONECT C1 4 C2 O1 1H1 2H1 CONECT C2 4 C1 S2 1H2 2H2 CONECT O1 2 C1 HO1 CONECT S2 2 C2 HS2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 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 H71 C7 CONECT C7 3 O71 O72 C6 CONECT O72 1 C7 CONECT C6 4 C7 H6 C61 C5 CONECT C61 4 C6 H61 O62 C62 CONECT O62 2 C61 H62 CONECT C62 4 C61 1H62 2H62 3H62 CONECT C5 4 C6 H5 N4 C1 CONECT N4 3 C5 HN4 C3 CONECT C3 3 N4 C2 C31 CONECT C31 4 C3 H31 O31 O32 CONECT O31 1 C31 CONECT O32 2 C31 H32 CONECT C1 4 C5 C2 H1 C11 CONECT C11 4 C1 1H11 2H11 3H11 CONECT C2 3 C3 C1 S21 CONECT S21 2 C2 C22 CONECT C22 4 S21 H22 C27 C23 CONECT C23 4 C22 N24 1H23 2H23 CONECT N24 3 C23 C25 N28 CONECT C25 3 N24 N26 H25 CONECT N28 3 N24 C27 C29 CONECT C27 4 C22 N28 1H27 2H27 CONECT C29 3 N28 H29 N26 CONECT N26 2 C25 C29 CONECT H71 1 O71 CONECT H6 1 C6 CONECT H61 1 C61 CONECT H62 1 O62 CONECT 1H62 1 C62 CONECT 2H62 1 C62 CONECT 3H62 1 C62 CONECT H5 1 C5 CONECT HN4 1 N4 CONECT H22 1 C22 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H29 1 C29 CONECT H25 1 C25 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H1 1 C1 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H31 1 C31 CONECT H32 1 O32 END HET BMH 47 HETSYN BMH BIAPENEM (HYDLYZED) HETNAM BMH 5H-PYRAZOLO(1,2-A)(1,2,4)TRIAZOL-4-IUM, 6-((2-CARBOXY- HETNAM 2 BMH 6-(1-HYDROXYETHYL)-4-METHYL-7-OXO-1-AZABICYCLO(3.2.0) HETNAM 3 BMH HEPT-2-EN-3-YL)THIO)-6,7-DIHYDRO-, HYDROXIDE, INNER HETNAM 4 BMH SALT, (4R-(4ALPHA,5BETA,6BETA(R*)))- FORMUL BMH C15 H22 N4 O5 S1 1+ RESIDUE BML 13 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C6 C2 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 H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 END HET BML 13 HETNAM BML 4-BROMOPHENOL FORMUL BML C6 H5 O1 BR1 RESIDUE BMM 5 CONECT C1 4BR 1H1 2H1 3H1 CONECT BR 1 C1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 END HET BMM 5 HETNAM BMM BROMOMETHANE FORMUL BMM C1 H3 BR1 RESIDUE BMP 35 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* *HO3 CONECT C2* 4 C3* C1* O2* H2* 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 O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT C5 3 C4 C6 1H5 CONECT C6 3 N1 C5 O1 CONECT O1 2 C6 HO1 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 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 1H5 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 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* *HO3 CONECT C2* 4 C3* C1* O2* H2* 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 O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 3 N1 C5 O1 CONECT O1 1 C6 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 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 1H5 1 C5 CONECT 2H5 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 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C12 C17 C19 C20 CONECT C19 4 C18 1H19 2H19 3H19 CONECT C20 4 C18 1H20 2H20 3H20 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 HXT 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H 1 N1 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H10 1 C10 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H29 1 C29 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H27 1 C27 END HET BMS 60 HETNAM BMS 4-[(4,4-DIMETHYL-1,2,3,4-TETRAHYDRO-[1,2'] HETNAM 2 BMS BINAPTHALENYL-7-CARBONYL)-AMINO]-BENZOIC ACID FORMUL BMS C29 H26 N2 O3 RESIDUE BMT 33 CONECT N 3 CN CA HN CONECT CN 4 N 1HCN 2HCN 3HCN CONECT CA 4 N CB C HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG2 OG1 HB CONECT OG1 2 CB HG1 CONECT CG2 4 CB CD1 CD2 HG2 CONECT CD1 4 CG2 1HD1 2HD1 3HD1 CONECT CD2 4 CG2 CE 1HD2 2HD2 CONECT CE 3 CD2 CZ HE CONECT CZ 3 CE CH HZ CONECT CH 4 CZ 1HH 2HH 3HH CONECT HN 1 N CONECT 1HCN 1 CN CONECT 2HCN 1 CN CONECT 3HCN 1 CN CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HG1 1 OG1 CONECT HG2 1 CG2 CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT HE 1 CE CONECT HZ 1 CZ CONECT 1HH 1 CH CONECT 2HH 1 CH CONECT 3HH 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 1H15 2H15 3H15 CONECT C17 4 C16 1H17 2H17 3H17 CONECT C18 4 C16 1H18 2H18 3H18 CONECT C19 4 C16 1H19 2H19 3H19 CONECT C16 4 C13 C17 C18 C19 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H2 1 N2 CONECT H9 1 N9 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 END HET BMU 40 HETNAM BMU 1-(5-TERT-BUTYL-2-METHYL-2H-PYRAZOL-3-YL)-3-(4-CHLORO- HETNAM 2 BMU PHENYL)-UREA FORMUL BMU C15 H19 N4 O1 CL1 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 1HAR 2HAR CONECT CBE 4 CAR NBG HBE CAU CONECT CAU 4 CBE NBF 1HAU 2HAU CONECT NBF 3 CAU CAS CBD CONECT CAS 4 NBF CBA 1HAS 2HAS CONECT CBA 3 CAS NAW CAP CONECT CAP 3 CBA NAV HAP CONECT NAV 3 CAP HAV CAO CONECT CAO 3 NAV HAO NAW CONECT NAW 2 CBA CAO CONECT CBD 3 NBF CAN CBB CONECT CAN 3 CBD HAN CAM CONECT CAM 3 CAN HAM CAY CONECT CAY 3 CAM CAD CAQ CONECT CAD 2 CAY NAA CONECT NAA 1 CAD CONECT CAQ 3 CAY HAQ CBB CONECT CBB 3 CBD CAQ CAT CONECT CAT 4 CBB 1HAT 2HAT NBG 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 HAL CAH CONECT CAH 3 CAL HAH CAI CONECT CAI 3 CAH HAI SAX CONECT SAX 2 CBC CAI CONECT HAV 1 NAV CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT 1HAS 1 CAS CONECT 2HAS 1 CAS CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HAQ 1 CAQ CONECT 1HAT 1 CAT CONECT 2HAT 1 CAT CONECT HBE 1 CBE CONECT 1HAU 1 CAU CONECT 2HAU 1 CAU CONECT 1HAR 1 CAR CONECT 2HAR 1 CAR CONECT HAK 1 CAK CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAJ 1 CAJ 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- HETNAM 2 BMV YLSULFONYL)-2,3,4,5-TETRAHYDRO-1H-1,4-BENZODIAZEPINE- HETNAM 3 BMV 7-CARBONITRILE FORMUL BMV C25 H23 N5 O2 S2 RESIDUE BMY 179 CONECT C1 4 N2 H1A H1B H1C CONECT N2 4 C1 C3 H2A H2B 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 3CL1 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 1H28 2H28 CONECT C29 3 C28 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 1H31 2H31 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 C3" 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 3CL2 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 8HO0 CONECT C1' 4 O59 C2' O6' H1' CONECT C2' 4 C1' C3' 1H2' 2H2' CONECT C3' 4 C2' C4' C7' N8' CONECT C4' 4 C3' C5' O9' O1" CONECT C5' 4 C4' O6' C2" H5' CONECT O6' 2 C1' C5' CONECT C7' 4 C3' 1H7' 2H7' 3H7' CONECT N8' 4 C3' 1H8' 2H8' 3H8' CONECT O9' 2 C4' 9HO' CONECT O1" 2 C4' 1HO" CONECT C2" 4 C5' 1H2" 2H2" 3H2" CONECT C3" 4 O42 C4" O8" H3" CONECT C4" 4 C3" C5" O9" H4" CONECT C5" 4 C4" C6" O1A H5" CONECT C6" 4 C5" C7" O2A H6" CONECT C7" 4 C6" O8" C3A H7" CONECT O8" 2 C3" C7" CONECT O9" 2 C4" H9" CONECT O1A 2 C5" 1HOA CONECT O2A 2 C6" 2HOA CONECT C3A 4 C7" O4A 1H3A 2H3A CONECT O4A 2 C3A H4A CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H1C 1 C1 CONECT H2A 1 N2 CONECT H2B 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 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H31 1 N31 CONECT 2H31 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 H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT H5' 1 C5' CONECT 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT 3H7' 1 C7' CONECT 1H8' 1 N8' CONECT 2H8' 1 N8' CONECT 3H8' 1 N8' CONECT 1H2" 1 C2" CONECT 2H2" 1 C2" CONECT 3H2" 1 C2" CONECT H3" 1 C3" CONECT H4" 1 C4" CONECT H5" 1 C5" CONECT H6" 1 C6" CONECT H7" 1 C7" CONECT H9" 1 O9" CONECT 1HOA 1 O1A CONECT 2HOA 1 O2A CONECT 1H3A 1 C3A CONECT 2H3A 1 C3A CONECT H4A 1 O4A CONECT 8HO0 1 O80 CONECT 9HO' 1 O9' CONECT 1HO" 1 O1" END HET BMY 179 HETNAM BMY BALHIMYCIN FORMUL BMY C66 H77 N9 O25 CL2 RESIDUE BMZ 32 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 HC2 C3 CONECT C3 3 C2 HC3 C4 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 1HH1 2HH1 CONECT N2 3 C7 1HH2 2HH2 CONECT N3 3 C4 HN3 C8 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' HC2' C3' CONECT C3' 3 C2' HC3' C4' CONECT C4' 3 C3' HC4' C5' 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 1HH1 1 N1 CONECT 2HH1 1 N1 CONECT 1HH2 1 N2 CONECT 2HH2 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT HO6 1 O6' CONECT HC5' 1 C5' 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 H1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 H2 N1 C3 CONECT N1 3 C2 H3 H4 CONECT C3 4 C2 H5 H6 C4 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) HETNAM 2 BN1 ISOXAZOL-4-YL]PROPIONIC ACID FORMUL BN1 C8 H10 N6 O4 RESIDUE BN2 52 CONECT C4 3 C5 H4 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C1 CONECT C1 3 C6 C2 CL1 CONECT CL1 1 C1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT N1 3 C8 HN1 C7 CONECT C7 3 C6 N1 O1 CONECT O1 1 C7 CONECT N2 3 C9 HN2 C8 CONECT C9 3 N2 C14 C10 CONECT C10 3 C9 H10 C11 CONECT C11 3 C10 C12 CL2 CONECT CL2 1 C11 CONECT C12 3 C11 O3 C13 CONECT O3 2 C12 C15 CONECT C15 4 O3 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 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 HO5 1 O5 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H14 1 C14 CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H10 1 C10 END HET BN2 52 HETSYN BN2 7-{2,6-DICHLORO-4-[3-(2-CHLORO-BENZOYL)-UREIDO]- HETSYN 2 BN2 PHENOXY}-HEPTANOIC ACID HETNAM BN2 7-[2,6-DICHLORO-4-({[(2-CHLOROBENZOYL)AMINO]CARBONYL} HETNAM 2 BN2 AMINO)PHENOXY]HEPTANOIC ACID FORMUL BN2 C21 H21 N2 O5 CL3 RESIDUE BN3 43 CONECT C4 3 C5 H4 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C1 CONECT C1 3 C6 C2 CL1 CONECT CL1 1 C1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 CL2 CONECT N1 3 C8 HN1 C7 CONECT C7 3 C6 N1 O1 CONECT O1 1 C7 CONECT N2 3 C9 HN2 C8 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 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 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 HO4 1 O4 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H11 1 C11 CONECT H10 1 C10 CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H13 1 C13 END HET BN3 43 HETSYN BN3 4-{3-CHLORO-4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]- HETSYN 2 BN3 PHENOXY}-BUTYRIC ACID HETNAM BN3 4-[3-CHLORO-4-({[(2,4-DICHLOROBENZOYL)AMINO]CARBONYL} HETNAM 2 BN3 AMINO)PHENOXY]BUTANOIC ACID FORMUL BN3 C18 H15 N2 O5 CL3 RESIDUE BN4 49 CONECT C4 3 C5 H4 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C1 CONECT C1 3 C6 C2 CL1 CONECT CL1 1 C1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 CL2 CONECT N1 3 C8 HN1 C7 CONECT C7 3 C6 N1 O1 CONECT O1 1 C7 CONECT N2 3 C9 HN2 C8 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 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 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 1H19 2H19 3H19 CONECT C18 3 C17 O4 O5 CONECT O4 2 C18 HO4 CONECT O5 1 C18 CONECT C20 4 C13 1H20 2H20 3H20 CONECT HO4 1 O4 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H11 1 C11 CONECT H10 1 C10 CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 END HET BN4 49 HETSYN BN4 4-{4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2,3-DIMETHYL- HETSYN 2 BN4 PHENOXY}-BUTYRIC ACID HETNAM BN4 4-[4-({[(2,4-DICHLOROBENZOYL)AMINO]CARBONYL}AMINO)-2, HETNAM 2 BN4 3-DIMETHYLPHENOXY]BUTANOIC ACID FORMUL BN4 C20 H20 N2 O5 CL2 RESIDUE BN5 49 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C1 CONECT C1 3 C6 C2 CL1 CONECT CL1 1 C1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 CL2 CONECT N1 3 C8 C7 HN1 CONECT C7 3 C6 N1 O1 CONECT O1 1 C7 CONECT N2 3 C9 C8 HN2 CONECT C9 3 N2 C14 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C15 4 C14 1H15 2H15 3H15 CONECT C12 3 C11 C13 H12 CONECT O3 2 C13 C16 CONECT C16 4 O3 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 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 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT HO5 1 O5 END HET BN5 49 HETSYN BN5 5-{3-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2-METHYL- HETSYN 2 BN5 PHENOXY}-PENTANOIC ACID HETNAM BN5 5-[3-({[(2,4-DICHLOROBENZOYL)AMINO]CARBONYL}AMINO)-2- HETNAM 2 BN5 METHYLPHENOXY]PENTANOIC ACID FORMUL BN5 C20 H20 N2 O5 CL2 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 1HB1 2HB1 CONECT C1A 3 CB1 C2A AC8A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C3A AC4A H4A CONECT AC4A 3 C4A C5A AC8A CONECT C5A 3AC4A C6A H5A CONECT C6A 3 C5A C7A H6A CONECT C7A 3 C6A C8A H7A CONECT C8A 3 C7A AC8A H8A CONECT AC8A 3 C1A AC4A C8A CONECT CB2 4 CA C1B 1HB2 2HB2 CONECT C1B 3 CB2 C2B AC8B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B AC4B H4B CONECT AC4B 3 C4B C5B AC8B CONECT C5B 3AC4B C6B H5B CONECT C6B 3 C5B C7B H6B CONECT C7B 3 C6B C8B H7B CONECT C8B 3 C7B AC8B H8B CONECT AC8B 3 C1B AC4B C8B CONECT HXT 1 OXT CONECT HA 1 CA CONECT 1HB1 1 CB1 CONECT 2HB1 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 1HB2 1 CB2 CONECT 2HB2 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 1HY1 2HY1 3HY1 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 1HX3 2HX3 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 1H11 2H11 3H11 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 1HX9 2HX9 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 1HY1 1 CY1 CONECT 2HY1 1 CY1 CONECT 3HY1 1 CY1 CONECT H1B 1 O1B CONECT 1HX3 1 CX3 CONECT 2HX3 1 CX3 CONECT HX4 1 CX4 CONECT HA 1 OX4 CONECT HX5 1 CX5 CONECT HB 1 NX5 CONECT HX6 1 CX6 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT HX7 1 CX7 CONECT HC 1 OX7 CONECT HX8 1 CX8 CONECT HD 1 OX8 CONECT 1HX9 1 CX9 CONECT 2HX9 1 CX9 CONECT HE 1 NX6 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT H1Z 1 C1Z CONECT HE2 1 CE2 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 1H4 2H4 CONECT C5 4 C1 C11 1H5 2H5 CONECT C6 3 C2 C12 1H6 CONECT C7 3 C2 C13 1H7 CONECT N8 3 C3 C14 C15 CONECT O9 1 C3 CONECT C10 4 C4 C16 1H10 2H10 CONECT C11 4 C5 1H11 2H11 3H11 CONECT C12 3 C6 O17 C18 CONECT C13 3 C7 C18 1H13 CONECT C14 4 N8 C16 1H14 2H14 CONECT C15 4 N8 1H15 2H15 3H15 CONECT C16 4 C10 C14 1H16 2H16 CONECT O17 2 C12 C19 CONECT C18 3 C12 C13 1H18 CONECT C19 3 O17 C20 C21 CONECT C20 3 C19 C22 C23 CONECT C21 3 C19 C24 1H21 CONECT C22 3 C20 C25 1H22 CONECT C23 2 C20 N26 CONECT C24 3 C21 C25 C27 CONECT C25 3 C22 C24 1H25 CONECT N26 1 C23 CONECT C27 4 C24 C28 C29 N30 CONECT C28 3 C27 N31 C32 CONECT C29 4 C27 1H29 2H29 3H29 CONECT N30 3 C27 1H30 2H30 CONECT N31 3 C28 C33 C34 CONECT C32 3 C28 NZ 1H32 CONECT C33 3 N31 NZ 1H33 CONECT C34 4 N31 1H34 2H34 3H34 CONECT NZ 2 C32 C33 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H7 1 C7 CONECT 1H13 1 C13 CONECT 1H18 1 C18 CONECT 1H6 1 C6 CONECT 1H21 1 C21 CONECT 1H25 1 C25 CONECT 1H22 1 C22 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H30 1 N30 CONECT 2H30 1 N30 CONECT 1H32 1 C32 CONECT 1H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 END HET BNE 68 HETNAM BNE 2-[3-(3-ETHYL-1-METHYL-2-OXO-AZEPAN-3-YL)-PHENOXY]-4- HETNAM 2 BNE [1-AMINO-1-(1-METHYL-1H-IMIDIZOL-5-YL)-ETHYL]- HETNAM 3 BNE BENZONITRILE FORMUL BNE C28 H33 N5 O2 RESIDUE BNF 19 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C12 C6 CONECT C6 3 C1 C5 H6 CONECT C12 4 C5 N13 1H12 2H12 CONECT N13 3 C12 C14 H13 CONECT C14 3 N13 O16 H14 CONECT O16 1 C14 CONECT H14 1 C14 CONECT H13 1 N13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 END HET BNF 19 HETNAM BNF N-BENZYLFORMAMIDE FORMUL BNF C8 H9 N1 O1 RESIDUE BNG 51 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 1H6 2H6 CONECT C1' 4 O1 C2' 1H1' 2H1' CONECT C2' 4 C1' C3' 1H2' 2H2' CONECT C3' 4 C2' C4' 1H3' 2H3' CONECT C4' 4 C3' C5' 1H4' 2H4' CONECT C5' 4 C4' C6' 1H5' 2H5' CONECT C6' 4 C5' C7' 1H6' 2H6' CONECT C7' 4 C6' C8' 1H7' 2H7' CONECT C8' 4 C7' C9' 1H8' 2H8' CONECT C9' 4 C8' 1H9' 2H9' 3H9' 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H4' 1 C4' CONECT 2H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT 1H8' 1 C8' CONECT 2H8' 1 C8' CONECT 1H9' 1 C9' CONECT 2H9' 1 C9' CONECT 3H9' 1 C9' END HET BNG 51 HETNAM BNG B-NONYLGLUCOSIDE FORMUL BNG C15 H30 O6 RESIDUE BNH 101 CONECT C1 3 O3 O2 N8 CONECT O2 1 C1 CONECT O3 2 C1 C4 CONECT C4 4 O3 C5 1H4 2H4 CONECT C5 4 C4 C6 C7 H5 CONECT C6 4 C5 1H6 2H6 3H6 CONECT C7 4 C5 1H7 2H7 3H7 CONECT N8 3 C1 C9 HN8 CONECT C9 4 N8 C16 C10 H9 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C10 C13 1H11 2H11 CONECT C12 4 C10 C14 1H12 2H12 CONECT C13 4 C11 C15 1H13 2H13 CONECT C14 4 C12 C15 1H14 2H14 CONECT C15 4 C13 C14 1H15 2H15 CONECT C16 3 C9 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 H18 CONECT C19 4 N18 C22 C20 H19 CONECT C20 3 C19 O21 N26 CONECT O21 1 C20 CONECT C22 4 C19 C23 1H22 2H22 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C23 C24 1H25 2H25 CONECT N26 3 C20 C27 H26 CONECT C27 4 N26 C28 C33 H27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 4 C28 C30 C31 H29 CONECT C30 4 C29 C31 1H30 2H30 CONECT C31 4 C29 C30 1H31 2H31 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 1H37 2H37 CONECT C38 3 C37 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 C41 H40 CONECT C41 4 N40 C48 C42 H41 CONECT C42 3 C41 C44 C43 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT H5 1 C5 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H18 1 N18 CONECT H19 1 C19 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H26 1 N26 CONECT H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT H36 1 N36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT H40 1 N40 CONECT H41 1 C41 CONECT H49 1 O49 CONECT H44 1 C44 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H45 1 C45 CONECT H43 1 C43 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H12 1 C12 CONECT 2H12 1 C12 END HET BNH 101 HETNAM BNH [(N-{3-[(N-{CYCLOHEXYL[(ISOBUTOXYCARBONYL)AMINO] HETNAM 2 BNH ACETYL}-3-CYCLOPROPYLALANYL)AMINO]-4-CYCLOPROPYL-2- HETNAM 3 BNH OXOBUTANOYL}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 1H10 2H10 CONECT C9 4 C10 C8 1H9 2H9 CONECT C8 4 C9 C7 1H8 2H8 CONECT C7 4 C8 C2 1H7 2H7 CONECT C2 4 C7 C4 S1 1H2 CONECT C6 4 C5 S1 1H6 2H6 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 1HN1 CONECT N2 3 C4 C3 1HN2 CONECT S1 2 C2 C6 CONECT N17 3 C1 C18 1H17 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 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H2 1 C2 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT 1HN1 1 N1 CONECT 1HN2 1 N2 CONECT 1H17 1 N17 CONECT 1H10 1 C10 CONECT 2H10 1 C10 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)- HETNAM 2 BNI PENTANOIC ACID (4-NITRO-PHENYL)-AMIDE FORMUL BNI C16 H20 N4 O4 S1 RESIDUE BNL 22 CONECT C17 3 C16 C12 H17 CONECT C16 3 C17 C15 C2 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C17 C13 H12 CONECT C2 3 C16 C3 C1 CONECT C1 3 C2 C6 H1 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 H17 1 C17 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET BNL 22 HETNAM BNL BIPHENYL FORMUL BNL C12 H10 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 1HH1 2HH1 3HH1 CONECT C11 3 N O1 CH CONECT N16 3 C15 1H16 2H16 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 1H7 2H7 CONECT C15 3 N16 N17 C4 CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT 1HH1 1 CH CONECT 2HH1 1 CH CONECT 3HH1 1 CH CONECT 1H16 1 N16 CONECT 2H16 1 N16 CONECT H17 1 N17 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 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 1HN 2HN CONECT CA 4 N CB B HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG CE 1HD 2HD CONECT CE 4 CD 1HE 2HE 3HE CONECT B 3 CA O1 O2 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 3HE 1 CE CONECT HO1 1 O1 CONECT HO2 1 O2 END HET BNO 23 HETNAM BNO NORLEUCINE BORONIC ACID FORMUL BNO C5 H14 N1 O2 B1 RESIDUE BNP 71 CONECT O1 2 C1 C23 CONECT C1 4 O1 C2 H1 C22 CONECT C2 4 C1 C20 H2 C3 CONECT C3 3 C2 C19 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C18 O2 CONECT O2 2 C6 C8 CONECT C8 4 O2 1H8 2H8 C9 CONECT C9 4 C8 1H9 2H9 C10 CONECT C10 4 C9 1H10 2H10 O3 CONECT O3 2 C10 C11 CONECT C11 4 O3 1H11 2H11 C12 CONECT C12 3 C11 C16 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C17 H15 CONECT C16 3 C12 H16 C17 CONECT C17 3 C15 C16 H17 CONECT C18 3 C6 C19 H18 CONECT C19 3 C3 C18 H19 CONECT C20 4 C2 C21 1H20 2H20 CONECT C21 4 C20 N0 1H21 2H21 CONECT N0 3 C21 HN0 C22 CONECT C22 4 C1 N0 1H22 2H22 CONECT C23 4 O1 1H23 2H23 C24 CONECT C24 3 C23 C25 C33 CONECT C33 3 C24 C30 H33 CONECT C25 3 C24 H25 C26 CONECT C26 3 C25 H26 C27 CONECT C27 3 C26 C28 C30 CONECT C28 3 C27 H28 C29 CONECT C29 3 C28 H29 C32 CONECT C30 3 C33 C27 C31 CONECT C31 3 C30 C32 H31 CONECT C32 3 C29 C31 H32 CONECT HN0 1 N0 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H2 1 C2 CONECT H19 1 C19 CONECT H18 1 C18 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H1 1 C1 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H33 1 C33 CONECT 1H22 1 C22 CONECT 2H22 1 C22 END HET BNP 71 HETNAM BNP (3R,4R)-4-{4-[3-(BENZYLOXY)PROPOXY]PHENYL}-3-(2- HETNAM 2 BNP NAPHTHYLMETHOXY)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 1H11 2H11 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 1H14 2H14 3H14 CONECT C15 4 C12 C16 1H15 2H15 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 1H21 2H21 3H21 CONECT C1* 4 O10 C2* O5* H1* CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C3* 4 C2* O3* C4* H3* CONECT O3* 2 C3* *HO3 CONECT C4* 4 C3* N4* C5* H4* CONECT N4* 4 C4* C7* 1HN* 2HN* CONECT C5* 4 C4* O5* C6* H5* CONECT O5* 2 C1* C5* CONECT C6* 4 C5* 1H6* 2H6* 3H6* CONECT C7* 4 N4* C8* 1H7* 2H7* CONECT C8* 3 C7* C9A C9B 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 1HL' 2HL' 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 1HK' 2HK' 3HK' CONECT 'C15 4'C12 'C16 1HJ' 2HJ' 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 1HI' 2HI' 3HI' CONECT 'C1* 4'O10 'C2* 'O5* 'H1* CONECT 'C2* 4'C1* 'C3* 1H2' 2H2' CONECT 'C3* 4'C2* 'O3* 'C4* 'H3* CONECT 'O3* 2'C3* 'HO3 CONECT 'C4* 4'C3* 'N4* 'C5* 'H4* CONECT 'N4* 4'C4* 'C7* 1HN' 2HN' CONECT 'C5* 4'C4* 'O5* 'C6* 'H5* CONECT 'O5* 2'C1* 'C5* CONECT 'C6* 4'C5* 1H6' 2H6' 3H6' CONECT 'C7* 4'N4* 'C8* 1H7' 2H7' CONECT 'C8* 3'C7* 'C9A 'C9B CONECT C9A 3 C8* 'C9A H9A CONECT C9B 3 C8* 'C9B H9B CONECT 'C9A 3'C8* C9A 'H9A CONECT 'C9B 3'C8* C9B 'H9B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H12 1 O12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H17 1 O17 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT 1HN* 1 N4* CONECT 2HN* 1 N4* CONECT H4* 1 C4* CONECT *HO3 1 O3* CONECT H5* 1 C5* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT 3H6* 1 C6* CONECT 1H7* 1 C7* CONECT 2H7* 1 C7* CONECT 'H1 1'C1 CONECT 'H2 1'C2 CONECT 'H3 1'C3 CONECT 'HO8 1'O8 CONECT 'H10 1'C10 CONECT 1HL' 1'C11 CONECT 2HL' 1'C11 CONECT 'H12 1'O12 CONECT 1HK' 1'C14 CONECT 2HK' 1'C14 CONECT 3HK' 1'C14 CONECT 1HJ' 1'C15 CONECT 2HJ' 1'C15 CONECT 'H17 1'O17 CONECT 1HI' 1'C21 CONECT 2HI' 1'C21 CONECT 3HI' 1'C21 CONECT 'H1* 1'C1* CONECT 1H2' 1'C2* CONECT 2H2' 1'C2* CONECT 'H3* 1'C3* CONECT 1HN' 1'N4* CONECT 2HN' 1'N4* CONECT 'H4* 1'C4* CONECT 'HO3 1'O3* CONECT 'H5* 1'C5* CONECT 1H6' 1'C6* CONECT 2H6' 1'C6* CONECT 3H6' 1'C6* CONECT 1H7' 1'C7* CONECT 2H7' 1'C7* CONECT H9A 1 C9A CONECT H9B 1 C9B CONECT 'H9A 1'C9A CONECT 'H9B 1'C9B END HET BNR 150 HETSYN BNR WP652 HETNAM BNR BIS-DAUNORUBICIN FORMUL BNR C62 H66 N2 O20 2+ RESIDUE BNS 14 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S1 CONECT S1 3 C4 O1 O2 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 END HET BNS 14 HETNAM BNS BENZENESULFONYL FORMUL BNS C6 H5 O2 S1 RESIDUE BNT 24 CONECT CAA 4 CAD 1HAA 2HAA 3HAA CONECT CAD 4 CAA CAE HAD CAC CONECT CAC 4 CAD 1HAC 2HAC 3HAC CONECT CAE 3 CAD CAF CAJ CONECT CAF 3 CAE CAG OAB CONECT OAB 1 CAF CONECT CAG 3 CAF CAL BRAH CONECT BRAH 1 CAG CONECT CAL 3 CAG CAM CAK CONECT CAM 4 CAL 1HAM 2HAM 3HAM CONECT CAK 3 CAL CAJ OAN CONECT OAN 1 CAK CONECT CAJ 3 CAE CAK BRAI CONECT BRAI 1 CAJ CONECT 1HAM 1 CAM CONECT 2HAM 1 CAM CONECT 3HAM 1 CAM CONECT HAD 1 CAD CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 3HAA 1 CAA CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 3HAC 1 CAC 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 O2 BR2 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 BO2 53 CONECT N1 2 C6 C2 CONECT C2 3 N1 C7 C3 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 N9 O8 CONECT O8 1 C7 CONECT N9 3 C7 C10 HN9 CONECT C10 4 N9 C18 C11 H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 3 C11 C17 C13 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 N20 O19 CONECT O19 1 C18 CONECT N20 3 C18 C21 H20 CONECT C21 4 N20 C22 B26 H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 1H24 2H24 3H24 CONECT C25 4 C23 1H25 2H25 3H25 CONECT B26 3 C21 O27 O28 CONECT O27 2 B26 H27 CONECT O28 2 B26 H28 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H21 1 C21 CONECT H20 1 N20 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT HN9 1 N9 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 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- HETNAM 2 BO2 2-YLCARBONYL)-L-PHENYLALANINAMIDE FORMUL BO2 C19 H25 N4 O4 B1 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 H3 O3 B1 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 H4 O4 B1 1- RESIDUE BO9 82 CONECT O36 1 C35 CONECT C35 3 O36 N34 O37 CONECT O37 2 C35 C38 CONECT C38 4 O37 C41 C40 C39 CONECT C41 4 C38 1H41 2H41 3H41 CONECT C40 4 C38 1H40 2H40 3H40 CONECT C39 4 C38 1H39 2H39 3H39 CONECT N34 3 C35 C30 H34 CONECT C30 4 N34 C29 C31 H30 CONECT C31 3 C30 O33 O32 CONECT O33 1 C31 CONECT O32 2 C31 H32 CONECT C29 4 C30 C28 1H29 2H29 CONECT C28 4 C29 C26 1H28 2H28 CONECT C26 3 C28 N25 O27 CONECT O27 1 C26 CONECT N25 3 C26 C9 H25 CONECT C9 4 N25 C7 C10 H9 CONECT C7 3 C9 N6 O8 CONECT O8 1 C7 CONECT N6 3 C7 C4 HN6 CONECT C4 4 N6 C5 B1 H4 CONECT C5 4 C4 1H5 2H5 3H5 CONECT B1 3 C4 O3 O2 CONECT O3 2 B1 HO3 CONECT O2 2 B1 HO2 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 N14 1H13 2H13 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 1H18 2H18 CONECT C19 3 C18 C20 C24 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 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT H4 1 C4 CONECT HN6 1 N6 CONECT H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H14 1 N14 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 N25 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT H30 1 C30 CONECT H34 1 N34 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 1 C40 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT H32 1 O32 CONECT HO3 1 O3 CONECT HO2 1 O2 END HET BO9 82 HETSYN BO9 BOC-GAMMA-D-GLU-L-LYS(CBZ)-D-BOROALA HETNAM BO9 N1-[(1R)-1-(DIHYDROXYBORYL)ETHYL]-N2-[(TERT- HETNAM 2 BO9 BUTOXYCARBONYL)-D-GAMMA-GLUTAMYL]-N6-[(BENZYLOXY) HETNAM 3 BO9 CARBONYL-L-LYSINAMIDE FORMUL BO9 C26 H41 N4 O10 B1 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 N4 O1 BR1 RESIDUE BOC 16 CONECT O1 1 C CONECT C 2 O1 O2 CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT 1H1 2H1 3H1 CONECT C2 4 CT 1H2 2H2 3H2 CONECT C3 4 CT 1H3 2H3 3H3 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 END HET BOC 16 HETNAM BOC TERT-BUTYLOXYCARBONYL GROUP FORMUL BOC C5 H9 O2 RESIDUE BOE 57 CONECT P 4 O5* O3P O1P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 C5 O4 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 1H5M 2H5M 3H5M CONECT C2* 4 C1* C3* O2* H2* CONECT O2* 2 C2* CB' CONECT CB' 4 O2* CC' 1HB' 2HB' CONECT CC' 4 CB' OD' 1HC' 2HC' CONECT OD' 2 CC' CE' CONECT CE' 4 OD' CF' 1HE' 2HE' CONECT CF' 3 CE' CK' CG' 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* H3T CONECT O3P 2 P 3HOP CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H2* 1 C2* CONECT 1HB' 1 CB' CONECT 2HB' 1 CB' CONECT 1HC' 1 CC' CONECT 2HC' 1 CC' CONECT 1HE' 1 CE' CONECT 2HE' 1 CE' CONECT HK' 1 CK' CONECT HJ' 1 CJ' CONECT HI' 1 CI' CONECT HH' 1 CH' CONECT HG' 1 CG' CONECT 2HOP 1 O2P 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 C2 O5 O1 H1 CONECT O1 2 C1 C1' CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C1' 4 O1 C2' 1H1' 2H1' CONECT C2' 4 C1' C3' 1H2' 2H2' CONECT C3' 4 C2' C4' 1H3' 2H3' CONECT C4' 4 C3' C5' 1H4' 2H4' CONECT C5' 4 C4' C6' 1H5' 2H5' CONECT C6' 4 C5' C7' 1H6' 2H6' CONECT C7' 4 C6' C8' 1H7' 2H7' CONECT C8' 4 C7' 1H8' 2H8' 3H8' 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 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H4' 1 C4' CONECT 2H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT 1H8' 1 C8' CONECT 2H8' 1 C8' CONECT 3H8' 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 1H2 2H2 CONECT C4 4 C2 C7 1H4 2H4 CONECT C7 4 C4 C10 1H7 2H7 CONECT C10 4 C7 C13 1H10 2H10 CONECT C13 4 C10 C16 1H13 2H13 CONECT C16 4 C13 C19 1H16 2H16 CONECT C19 4 C16 C22 1H19 2H19 CONECT C22 4 C19 C25 1H22 2H22 CONECT C25 4 C22 C28 1H25 2H25 CONECT C28 3 C25 C31 1H28 CONECT C31 3 C28 C33 1H31 CONECT C33 3 C31 C35 1H33 CONECT C35 3 C33 C37 1H35 CONECT C37 4 C35 C39 1H37 2H37 CONECT C39 4 C37 C42 1H39 2H39 CONECT C42 4 C39 1H42 2H42 3H42 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H35 1 C35 CONECT 1H33 1 C33 CONECT 1H31 1 C31 CONECT 1H28 1 C28 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HO1 1 O1 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 C1 O1 C3 CONECT C3 3 C2 H3 C4 CONECT C4 3 C3 H4 C5 CONECT C5 3 C4 C6 BR1 CONECT C6 3 C5 H6 C1 CONECT O1 2 C2 C7 CONECT C7 4 O1 1H7 2H7 3H7 CONECT BR1 1 C5 CONECT C1 3 C2 C6 H1 CONECT H6 1 C6 CONECT H1 1 C1 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT H3 1 C3 CONECT H4 1 C4 END HET BOP 16 HETNAM BOP 1-BROMO-4-METHOXYBENZENE FORMUL BOP C7 H7 O1 BR1 RESIDUE BOR 27 CONECT O1 2 HO1 B CONECT B 3 O1 O2 CA CONECT O2 2 B HO2 CONECT CA 4 B HA N CB CONECT N 3 CA 1HN 2HN CONECT CB 4 CA 1HB 2HB CG CONECT CG 4 CB 1HG 2HG CD CONECT CD 4 CG 1HD 2HD NE CONECT NE 3 CD HNE CZ CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH1 CONECT NH2 3 CZ 1HH2 2HH2 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT HNE 1 NE CONECT HH1 1 NH1 CONECT 1HH2 1 NH2 CONECT 2HH2 1 NH2 END HET BOR 27 HETSYN BOR BORO ARGININE HETNAM BOR (1R)-1-AMINO-4-{[(E)-AMINO(IMINO)METHYL]AMINO} HETNAM 2 BOR BUTYLBORONIC ACID FORMUL BOR C5 H15 N4 O2 B1 RESIDUE BOS 32 CONECT N1 3 S1 1HN1 2HN1 CONECT S1 4 N1 C1 O2 O1 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 N2 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N2 3 C4 C7 HN2 CONECT C7 3 N2 C8 O3 CONECT O3 1 C7 CONECT C8 3 C7 C13 C9 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 1HN1 1 N1 CONECT 2HN1 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 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 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 1HN1 2HN1 CONECT N2 3 C7 1HN2 2HN2 CONECT N3 2 C4 C8 CONECT N4 3 C5 HN4 C8 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' 1H1' 2H1' CONECT N2' 3 C7' 1H2' 2H2' CONECT N3' 3 C4' C8' ZN CONECT N4' 3 C5' 'HN4 C8' CONECT C8' 3 N3' N4' C9 CONECT C9 3 C8 C8' O9 CONECT O9 1 C9 CONECT ZN 1 N3' CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN4 1 N4 CONECT 1H1' 1 N1' CONECT 2H1' 1 N1' CONECT 1H2' 1 N2' CONECT 2H2' 1 N2' CONECT 'HN4 1 N4' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H6' 1 C6' CONECT H7' 1 C7' END HET BOZ 45 HETNAM BOZ BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANONE ZINC FORMUL BOZ C17 H18 N8 O1 ZN1 RESIDUE BP 39 CONECT C10 4 C9 C1A 1H10 2H10 CONECT C9 4 C10 C8 H9 O9 CONECT C8 4 C9 C7 H8 O8 CONECT C7 4 C8 C6A H7 O7 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 1H10 1 C10 CONECT 2H10 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] HETNAM 2 BP PYRENE FORMUL BP C20 H16 O3 RESIDUE BP1 13 CONECT N9 2 C8 C4 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 H2 N1 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 HN7 C8 CONECT C8 3 N9 N7 H8 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H2 1 C2 END HET BP1 13 HETSYN BP1 BROMOPURINE HETNAM BP1 6-BROMO-7H-PURINE FORMUL BP1 C5 H3 N4 BR1 RESIDUE BP2 36 CONECT C2 4 C3 C7 C8 C11 CONECT C3 4 C2 C4 O3 HC3 CONECT C4 4 C3 C5 1HC4 2HC4 CONECT C5 4 C4 C6 C8 HC5 CONECT C6 4 C5 C7 1HC6 2HC6 CONECT C7 4 C2 C6 1HC7 2HC7 CONECT C8 4 C2 C5 C9 C10 CONECT C9 4 C8 1HC9 2HC9 3HC9 CONECT C10 4 C8 1H10 2H10 3H10 CONECT C11 4 C2 1H11 2H11 3H11 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 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT HC5 1 C5 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 3HC9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 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 1HA 2HA 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 H25 1 C25 CONECT H26 1 C26 CONECT H23 1 C23 CONECT H18 1 C18 CONECT H11 1 C11 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H6 1 C6 CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT H 1 C 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 1H10 2H10 CONECT C9 4 C10 C8 H9 O9 CONECT C8 4 C9 C7 H8 O8 CONECT C7 4 C8 C6A H7 O7 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 1H10 1 C10 CONECT 2H10 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 N A 2 C1A C4A CONECT C1A 3 CHA N A C2A CONECT C2A 4 C1A C3A CAA H2A CONECT C3A 4 C2A C4A CMA H3A CONECT C4A 3 CHB N A C3A CONECT CMA 4 C3A 1HMA 2HMA 3HMA CONECT CAA 4 C2A CBA 1HAA 2HAA CONECT CBA 4 CAA CGA 1HBA 2HBA CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA C1 CONECT N B 3 C1B C4B HNB 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 1HMB 2HMB 3HMB CONECT CAB 3 C3B CBB OBB CONECT OBB 1 CAB CONECT CBB 4 CAB 1HBB 2HBB 3HBB CONECT N C 2 C1C C4C CONECT C1C 3 CHC N C C2C CONECT C2C 4 C1C C3C CMC H2C CONECT C3C 4 C2C C4C CAC H3C CONECT C4C 3 CHD N C C3C CONECT CMC 4 C2C 1HMC 2HMC 3HMC CONECT CAC 4 C3C CBC 1HAC 2HAC CONECT CBC 4 CAC 1HBC 2HBC 3HBC CONECT N D 3 C1D C4D HND 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 1HMD 2HMD 3HMD 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 1HED 2HED 3HED CONECT C1 4 O2A C2 1H1 2H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 1H4 2H4 3H4 CONECT C5 4 C3 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 1H9 2H9 3H9 CONECT C10 4 C8 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C13 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 1H19 2H19 3H19 CONECT C20 4 C18 1H20 2H20 3H20 CONECT HNB 1 N B CONECT HND 1 N D CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 3HBB 1 CBB CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 3HBC 1 CBC CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT HBD 1 CBD CONECT 1HED 1 CED CONECT 2HED 1 CED CONECT 3HED 1 CED CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 END HET BPB 141 HETNAM BPB BACTERIOPHEOPHYTIN B FORMUL BPB C55 H76 N4 O6 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- HETNAM 2 BPD DICARBOXYLIC ACID FORMUL BPD C21 H12 N1 O5 F3 RESIDUE BPE 26 CONECT N 3 CA 1HN 2HN CONECT CA 4 N C HA CB CONECT CB 4 CA 1HB 2HB SG CONECT SG 2 CB C05 CONECT C05 4 SG 1H05 2H05 C08 CONECT C 4 CA O 1H 2H CONECT O 2 C HO CONECT C08 4 C05 1H08 2H08 C09 CONECT C09 4 C08 1H09 2H09 N10 CONECT N10 3 C09 1H10 2H10 CONECT HO 1 O CONECT 1H 1 C CONECT 2H 1 C CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1H05 1 C05 CONECT 2H05 1 C05 CONECT 1H08 1 C08 CONECT 2H08 1 C08 CONECT 1H09 1 C09 CONECT 2H09 1 C09 CONECT 1H10 1 N10 CONECT 2H10 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 1H9 2H9 3H9 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' 1HN1 2HN1 CONECT N2' 2 C7' C8' CONECT C8' 4 N2' C9' 1H8' 2H8' CONECT C9' 4 C8' 1H9' 2H9' 3H9' CONECT HB 1 CB CONECT HB' 1 CB' CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 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 H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1HN1 1 N1' CONECT 2HN1 1 N1' CONECT 1H8' 1 C8' CONECT 2H8' 1 C8' CONECT 1H9' 1 C9' CONECT 2H9' 1 C9' CONECT 3H9' 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* 1H3* 2H3* CONECT O3* 2 C3* H3* CONECT C2* 4 C3* C12 1H2* 2H2* CONECT C12 4 C2* C1* 1H12 2H12 CONECT C1* 4 C12 N9 1H1* 2H1* 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 1HN2 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 1H04 CONECT C05 3 C04 C06 1H05 CONECT C06 3 C05 C01 1H06 CONECT C01 3 N2 C06 C02 CONECT C02 3 C01 C03 1H02 CONECT C03 3 C04 C02 1H03 CONECT H8 1 C8 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT H3* 1 O3* CONECT 1H3* 1 C3* CONECT 2H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H1* 1 C1* CONECT 2H1* 1 C1* CONECT 1H02 1 C02 CONECT 1H03 1 C03 CONECT 1H04 1 C04 CONECT 1H05 1 C05 CONECT 1H06 1 C06 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 N A 2 C1A C4A CONECT C1A 3 CHA N A C2A CONECT C2A 4 C1A C3A CAA H2A CONECT C3A 4 C2A C4A CMA H3A CONECT C4A 3 CHB N A C3A CONECT CMA 4 C3A 1HMA 2HMA 3HMA CONECT CAA 4 C2A CBA 1HAA 2HAA CONECT CBA 4 CAA CGA 1HBA 2HBA CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA C1 CONECT N B 3 C1B C4B HNB 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 1HMB 2HMB 3HMB CONECT CAB 3 C3B CBB OBB CONECT OBB 1 CAB CONECT CBB 4 CAB 1HBB 2HBB 3HBB CONECT N C 2 C1C C4C CONECT C1C 3 CHC N C C2C CONECT C2C 4 C1C C3C CMC H2C CONECT C3C 4 C2C C4C CAC H3C CONECT C4C 3 CHD N C C3C CONECT CMC 4 C2C 1HMC 2HMC 3HMC CONECT CAC 4 C3C CBC 1HAC 2HAC CONECT CBC 4 CAC 1HBC 2HBC 3HBC CONECT N D 3 C1D C4D HND 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 1HMD 2HMD 3HMD 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 1HED 2HED 3HED CONECT C1 4 O2A C2 1H1 2H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 1H4 2H4 3H4 CONECT C5 4 C3 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 1H9 2H9 3H9 CONECT C10 4 C8 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C13 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 1H19 2H19 3H19 CONECT C20 4 C18 1H20 2H20 3H20 CONECT HNB 1 N B CONECT HND 1 N D CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 3HBB 1 CBB CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 3HBC 1 CBC CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT HBD 1 CBD CONECT 1HED 1 CED CONECT 2HED 1 CED CONECT 3HED 1 CED CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 END HET BPH 141 HETNAM BPH BACTERIOPHEOPHYTIN A FORMUL BPH C55 H76 N4 O6 RESIDUE BPI 37 CONECT C1 41H1 2H1 C2 C13 CONECT C2 4 C1 H2 O2 C3 CONECT O2 2 C2 2HO CONECT C3 4 C2 H3 O3 C4 CONECT O3 2 C3 3HO CONECT C4 4 C3 H4 O4 C14 CONECT O4 2 C4 4HO CONECT C5 3 H5 C6 C14 CONECT C6 3 C5 H6 C15 CONECT C7 3 H7 C8 C15 CONECT C8 3 C7 H8 C18 CONECT C9 3 H9 C10 C18 CONECT C10 3 C9 H10 C11 CONECT C11 3 C10 H11 C12 CONECT C12 3 C11 H12 C17 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 2HO 1 O2 CONECT H3 1 C3 CONECT 3HO 1 O3 CONECT H4 1 C4 CONECT 4HO 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- HETNAM 2 BPI TRIOL FORMUL BPI C18 H16 O3 RESIDUE BPJ 37 CONECT C1 41H1 2H1 C2 C13 CONECT C2 4 C1 H2 O2 C3 CONECT O2 2 C2 2HO CONECT C3 4 C2 H3 O3 C4 CONECT O3 2 C3 3HO CONECT C4 4 C3 H4 O4 C14 CONECT O4 2 C4 4HO CONECT C5 3 H5 C6 C14 CONECT C6 3 C5 H6 C15 CONECT C7 3 H7 C8 C15 CONECT C8 3 C7 H8 C18 CONECT C9 3 H9 C10 C18 CONECT C10 3 C9 H10 C11 CONECT C11 3 C10 H11 C12 CONECT C12 3 C11 H12 C17 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 2HO 1 O2 CONECT H3 1 C3 CONECT 3HO 1 O3 CONECT H4 1 C4 CONECT 4HO 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- HETNAM 2 BPJ TRIOL FORMUL BPJ C18 H16 O3 RESIDUE BPL 41 CONECT C1 3 H1 C2 C14 CONECT C2 3 C1 H2 C3 CONECT C3 3 C2 H3 C4 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 H12 C13 CONECT C13 3 C12 H13 C14 CONECT C14 3 C1 C5 C13 CONECT C15 3 C4 H15 C16 CONECT C16 3 C7 C15 H16 CONECT C17 3 C9 H17 C18 CONECT C18 3 C17 H18 C19 CONECT C19 3 C18 H19 C20 CONECT C20 3 C10 C19 H20 CONECT N21 3 C8 H21 C22 CONECT C22 3 N21 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 H24 C25 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 1HC0 2HC0 CONECT C1A 3 C0 C2A C6A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C5A 3 C4A C6A 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 3HOA CONECT O4A 2 PA 4HOA CONECT C1B 3 C0 C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C5B 3 C4B C6B 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 3HOB CONECT O4B 2 PB 4HOB CONECT 1HC0 1 C0 CONECT 2HC0 1 C0 CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT 3HOA 1 O3A CONECT 4HOA 1 O4A CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT 3HOB 1 O3B CONECT 4HOB 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 1H7 2H7 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 1H7 1 C7 CONECT 2H7 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 1HN1 2HN1 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 1H17 2H17 CONECT C16 4 C17 N3 1H16 2H16 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 1H20 2H20 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 1H21 2H21 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 H23 1 C23 CONECT H27 1 C27 CONECT H1 1 C1 CONECT H 1 C CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H2 1 C2 CONECT H7 1 C7 CONECT HA 1 N CONECT H4 1 C4 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT HB 1 N2 CONECT H13 1 C13 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H18 1 C18 CONECT H14 1 C14 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 END HET BPO 63 HETNAM BPO 3-[(Z)-AMINO(IMINO)METHYL]-N-[2-(4-BENZOYL-1- HETNAM 2 BPO PIPERIDINYL)-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 1H14 2H14 CONECT N15 3 C13 1H15 2H15 CONECT C17 3 C11 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 C20 C24 CONECT C20 4 N19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 C33 H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 N19 C23 1H24 2H24 CONECT C33 4 C22 C35 1H33 2H33 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 H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H38 1 C38 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H10 1 C10 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H14 1 N14 CONECT 2H14 1 N14 CONECT 1H15 1 N15 CONECT 2H15 1 N15 CONECT H39 1 C39 END HET BPP 52 HETNAM BPP (4-BENZYL-PIPERIDIN-1-YL)-(5-AMIDINOMETHYL-3AH-INDOL- HETNAM 2 BPP 2-YL-METHANONE FORMUL BPP C22 H25 N4 O1 1+ RESIDUE BPR 32 CONECT N 3 CD CA HN CONECT CA 4 N C CB HA CONECT C 3 CA N1 O CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 N CG 1HD 2HD CONECT O1 2 B HO1 CONECT N1 3 C C1 C2 CONECT C1 4 N1 C4 1H1 2H1 CONECT C2 4 N1 B C3 H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C1 C3 1H4 2H4 CONECT O2 2 B HO2 CONECT B 3 O1 C2 O2 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT HN 1 N END HET BPR 32 HETNAM BPR (2R)-N-[(2R)-2-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN- HETNAM 2 BPR 2-YL]-N-[(5R)-5-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN- HETNAM 3 BPR 2-YL]-L-PROLINAMIDE FORMUL BPR C9 H17 N2 O3 B1 RESIDUE BPS 25 CONECT CX1 3 CX6 H1 CX2 CONECT CX2 3 CX1 CX3 CX7 CONECT CX3 3 CX2 SX1 CX4 CONECT CX4 3 CX3 HX4 CX5 CONECT CX5 3 CX4 HX5 CX6 CONECT CX6 3 CX1 CX5 HX6 CONECT CX7 3 CX2 CX12 CX8 CONECT CX8 3 CX7 CX9 HX8 CONECT CX9 3 CX8 CX10 HX9 CONECT CX10 3 CX9 CX11 HX10 CONECT CX11 3CX10 CX12 HX11 CONECT CX12 3 CX7 CX11 HX12 CONECT SX1 3 CX3 OX1 OX2 CONECT OX1 2 SX1 HX1 CONECT OX2 1 SX1 CONECT HX1 1 OX1 CONECT HX4 1 CX4 CONECT HX5 1 CX5 CONECT HX6 1 CX6 CONECT H1 1 CX1 CONECT HX12 1CX12 CONECT HX11 1CX11 CONECT HX10 1CX10 CONECT HX9 1 CX9 CONECT HX8 1 CX8 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 N1 N3 N4 CL1 CONECT CL1 1PT1 CONECT N1 4PT1 C1 1HN1 2HN1 CONECT C1 4 N1 C2 1HC1 2HC1 CONECT C2 4 C1 C3 1HC2 2HC2 CONECT C3 4 C2 C4 1HC3 2HC3 CONECT C4 4 C3 N2 1HC4 2HC4 CONECT N2 4 C4 PT2 1HN2 2HN2 CONECT PT2 4 N2 N5 N6 CL2 CONECT N3 4PT1 1HN3 2HN3 3HN3 CONECT N4 4PT1 1HN4 2HN4 3HN4 CONECT N5 4PT2 1HN5 2HN5 3HN5 CONECT N6 4PT2 1HN6 2HN6 3HN6 CONECT CL2 1PT2 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT 3HN3 1 N3 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT 3HN4 1 N4 CONECT 1HN5 1 N5 CONECT 2HN5 1 N5 CONECT 3HN5 1 N5 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT 3HN6 1 N6 END HET BPT 38 HETSYN BPT 1,1/T,T HETNAM BPT BIS(TRANS-PLATINUM ETHYLENEDIAMINE DIAMINE CHLORO) HETNAM 2 BPT COMPLEX FORMUL BPT C4 H24 N6 CL2 PT2 2+ 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 CK12 CONECT CK8 3 CK7 CK9 HCK8 CONECT CK9 3 CK8 CK10 HCK9 CONECT CK10 3 CK9 CK11 HC10 CONECT CK11 3CK10 CK12 HC11 CONECT CK12 3 CK7 CK11 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 1CK10 CONECT HC11 1CK11 CONECT HC12 1CK12 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 CONECT BR 0 END HET BR 1 HETNAM BR BROMIDE ION FORMUL BR BR1 1- RESIDUE BR3 28 CONECT CA1 3 HA1 CB2 CB1 CONECT CB2 3 CA1 O CG2 CONECT O 2 CB2 CZ2 CONECT CZ2 4 O HZ2 CA2 CZ3 CONECT CA2 4 CZ2 1HA2 2HA2 P CONECT P 3 CA2 OP1 OP2 CONECT OP1 1 P CONECT OP2 1 P CONECT CZ3 4 CZ2 1HZ3 2HZ3 CE3 CONECT CE3 4 CZ3 1HE3 2HE3 CG2 CONECT CG2 3 CB2 CE3 CD CONECT CD 3 CG2 HD CG1 CONECT CG1 3 CD CB1 CH2 CONECT CB1 3 CA1 CG1 HB1 CONECT CH2 4 CG1 1HH2 2HH2 3HH2 CONECT HA1 1 CA1 CONECT HZ2 1 CZ2 CONECT 1HA2 1 CA2 CONECT 2HA2 1 CA2 CONECT 1HZ3 1 CZ3 CONECT 2HZ3 1 CZ3 CONECT 1HE3 1 CE3 CONECT 2HE3 1 CE3 CONECT HD 1 CD CONECT HB1 1 CB1 CONECT 1HH2 1 CH2 CONECT 2HH2 1 CH2 CONECT 3HH2 1 CH2 END HET BR3 28 HETNAM BR3 (6-METHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL)METHYLPHOSPHINATE FORMUL BR3 C11 H13 O3 P1 RESIDUE BR4 62 CONECT C9 4 C8 C10 1H9 2H9 CONECT C8 4 C9 C7 1H8 2H8 CONECT C7 4 C8 C6 1H7 2H7 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 1H1 CONECT C5 3 C6 C4 1H5 CONECT C2 3 C1 C3 1H2 CONECT C4 3 C5 C3 1H4 CONECT C3 3 C2 C4 1H3 CONECT C13 3 O1 C12 N1 CONECT O1 1 C13 CONECT C12 4 C13 C11 1H12 2H12 CONECT C11 4 C12 C10 1H11 2H11 CONECT C10 4 C9 C11 1H10 2H10 CONECT N1 3 C13 C14 1HN1 CONECT C23 4 C14 C24 1H23 2H23 CONECT C14 4 N1 C23 C15 1H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 1H18 CONECT C22 3 C17 C21 1H22 CONECT C19 3 C18 C20 1H19 CONECT C21 3 C22 C20 1H21 CONECT C20 3 C19 C21 1H20 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 3 C24 O2 OT3 CONECT O2 1 C25 CONECT OT3 2 C25 1HO3 CONECT 1H1 1 C1 CONECT 1H2 1 C2 CONECT 1H3 1 C3 CONECT 1H4 1 C4 CONECT 1H5 1 C5 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1HN1 1 N1 CONECT 1H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1HO3 1 OT3 CONECT 1H22 1 C22 CONECT 1H21 1 C21 CONECT 1H20 1 C20 CONECT 1H19 1 C19 CONECT 1H18 1 C18 END HET BR4 62 HETNAM BR4 6-PHENYL-4(R)-(7-PHENYL-HEPTANOYLAMINO)-HEXANOIC ACID FORMUL BR4 C25 H33 N1 O3 RESIDUE BR5 17 CONECT CA1 41HA1 2HA1 3HA1 CB2 CONECT CB2 4 CA1 1HB2 2HB2 O CONECT O 2 CB2 CZ2 CONECT CZ2 4 O 1HZ2 2HZ2 CA2 CONECT CA2 4 CZ2 1HA2 2HA2 P CONECT P 3 CA2 OP1 OP2 CONECT OP1 1 P CONECT OP2 1 P CONECT 1HA1 1 CA1 CONECT 2HA1 1 CA1 CONECT 3HA1 1 CA1 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 1HZ2 1 CZ2 CONECT 2HZ2 1 CZ2 CONECT 1HA2 1 CA2 CONECT 2HA2 1 CA2 END HET BR5 17 HETNAM BR5 2-ETHOXYETHYLPHOSPHINATE FORMUL BR5 C4 H9 O3 P1 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 1H7 2H7 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT HO1 1 O1 END HET BRB 16 HETNAM BRB PARA-BROMOBENZYL ALCOHOL FORMUL BRB C7 H7 O1 BR1 RESIDUE BRC 38 CONECT C1 3 OE1 OE2 C2 CONECT OE1 1 C1 CONECT OE2 2 C1 HO2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 BR1 1H12 2H12 CONECT BR1 1 C12 CONECT HO2 1 OE2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 END HET BRC 38 HETNAM BRC 12-BROMODODECANOIC ACID FORMUL BRC C12 H23 O2 BR1 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' 1H3' CONECT C2' 4 C1' C3' O2' H2' CONECT O2' 2 C2' 1H2' CONECT O3' 2 C3' H3' CONECT C5' 4 C4' O5' 1H5' 2H5' CONECT O5' 2 C5' H5' CONECT C5 3 C4 C6 HC5 CONECT H5' 1 O5' CONECT H3' 1 O3' CONECT H2' 1 C2' CONECT 1H2' 1 O2' CONECT 1H3' 1 C3' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT HN3 1 N3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC7 1 C7 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 1H1 2H1 3H1 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 1H8 CONECT C9 3 C23 C13 1H9 CONECT O1 1 C5 CONECT O2 2 C5 HO2 CONECT C10 3 C6 C14 1H10 CONECT C11 3 C7 C15 1H11 CONECT C12 3 C8 C16 1H12 CONECT C13 3 C9 C16 1H13 CONECT C14 3 C10 C15 F1 CONECT C15 3 C11 C14 1H15 CONECT C16 3 C12 C13 C17 CONECT F1 1 C14 CONECT C17 3 C16 C18 C19 CONECT C18 3 C17 C20 1H18 CONECT C19 3 C17 C22 1H19 CONECT C20 3 C18 C21 1H20 CONECT C21 3 C20 C22 1H21 CONECT C22 3 C19 C21 1H22 CONECT 1H10 1 C10 CONECT 1H15 1 C15 CONECT 1H11 1 C11 CONECT 1H13 1 C13 CONECT 1H12 1 C12 CONECT 1H19 1 C19 CONECT 1H22 1 C22 CONECT 1H21 1 C21 CONECT 1H20 1 C20 CONECT 1H18 1 C18 CONECT HO2 1 O2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H9 1 C9 CONECT 1H8 1 C8 END HET BRE 43 HETSYN BRE BREQUINAR ANALOG HETNAM BRE 2-BIPHENYL-4-YL-6-FLUORO-3-METHYL-QUINOLINE-4- HETNAM 2 BRE CARBOXYLIC ACID FORMUL BRE C23 H16 N1 O2 F1 RESIDUE BRF 43 CONECT C1 4 C2 1H1C 2H1C 3H1C 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 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 3H1C 1 C1 CONECT H2 1 O2 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 H15 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H21 1 C21 END HET BRF 43 HETNAM BRF 6-FLUORO-2-(2'-FLUORO-1,1'-BIPHENYL-4-YL)-3- HETNAM 2 BRF METHYLQUINOLINE-4-CARBOXYLIC ACID FORMUL BRF C23 H15 N1 O2 F2 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 1H2 2H2 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 H7 1 N7 CONECT H1 1 N1 CONECT 1H2 1 N2 CONECT 2H2 1 N2 END HET BRG 16 HETNAM BRG 8-BROMOGUANINE FORMUL BRG C5 H4 N5 O1 BR1 RESIDUE BRH 20 CONECT O1 2 H1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 H2 N1 C3 CONECT N1 3 C2 H3 H4 CONECT C3 4 C2 H5 H6 C4 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) HETNAM 2 BRH PROPIONIC ACID FORMUL BRH C6 H7 N2 O4 BR1 RESIDUE BRI 25 CONECT OGL 2 C1 HOG CONECT C1 4 OGL H1 C2 O1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 H3 O3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CME CONECT CME 4 O4 1H4 2H4 3H4 CONECT C5 4 C4 O1 C6 H5 CONECT O1 2 C1 C5 CONECT C6 4 C5 1H6 2H6 3H6 CONECT HOG 1 OGL CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H4 1 CME CONECT 2H4 1 CME CONECT 3H4 1 CME CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 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 1HB1 2HB1 CONECT CB 4 CB1 BR1 1HB 2HB CONECT BR1 1 CB CONECT HB1 1 OB1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HB 1 CB CONECT 2HB 1 CB END HET BRJ 9 HETNAM BRJ 2-BROMOETHANOL FORMUL BRJ C2 H5 O1 BR1 RESIDUE BRK 43 CONECT CAB 4 OAP 1HAB 2HAB 3HAB 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 1HAC 2HAC CONECT NAM 3 CAV CAX HAM CONECT CAX 3 SAQ NAM NAN CONECT NAN 3 CAX CAS HAN 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 1HAA 2HAA 3HAA CONECT CAH 3 CAT CAF HAH CONECT CAF 3 CAS CAH HAF CONECT 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT 3HAB 1 CAB CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT 1HAC 1 NAC CONECT 2HAC 1 NAC CONECT HAM 1 NAM CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 3HAA 1 CAA CONECT HAN 1 NAN END HET BRK 43 HETNAM BRK [4-AMINO-2-(4-METHOXYANILINO)-1,3-THIAZOL-5-YL](4- HETNAM 2 BRK METHOXYPHENYL)METHANONE FORMUL BRK C18 H18 N3 O3 S1 1+ 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 1H6 2H6 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 1H14 2H14 CONECT C15 4 N16 C14 1H15 2H15 CONECT C16 4 N16 1H16 2H16 3H16 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT H11 1 C11 CONECT H12 1 C12 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- HETNAM 2 BRL PYRIDINYLAMINO)ETHOXY]PHENYL]METHYL]-(9CL) FORMUL BRL C18 H19 N3 O3 S1 RESIDUE BRM 7 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 1 C1 CONECT C2 4 C1 BR2 1H2 2H2 CONECT BR2 1 C2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 END HET BRM 7 HETNAM BRM 2-BROMOACETYL GROUP FORMUL BRM C2 H2 O2 BR1 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 1HB 2HB 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' 1HB' 2HB' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HA 1 NA CONECT 1HB 1 NB CONECT 2HB 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 1HB' 1 NB' CONECT 2HB' 1 NB' END HET BRN 36 HETSYN BRN DIMINAZINE ACETURATE; 1,3-TRIS-(4'AMIDINOPHENYL) HETSYN 2 BRN TRIAZINE HETNAM BRN BERENIL FORMUL BRN C14 H15 N7 RESIDUE BRO 1 CONECT BR 0 END HET BRO 1 HETNAM BRO BROMO GROUP FORMUL BRO BR1 RESIDUE BRP 10 CONECT C1 3 C2 1H1 2H1 CONECT C2 3 C1 C3 BR CONECT C3 4 C2 O 1H3 2H3 CONECT BR 1 C2 CONECT O 2 C3 H CONECT H 1 O CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 END HET BRP 10 HETNAM BRP 2-BROMO-2-PROPENE-1-OL FORMUL BRP C3 H5 O1 BR1 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 1H 2H 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 1H 1 NAA CONECT 2H 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- HETNAM 2 BRQ FLUOROPHENYL)METHANONE FORMUL BRQ C16 H12 N3 O1 CL1 F1 S1 1+ RESIDUE BRR 28 CONECT C10 4 C9 1H10 2H10 3H10 CONECT C9 4 C10 C8 1H9 2H9 CONECT C8 4 C9 C7 1H8 2H8 CONECT C7 4 C8 C6 1H7 2H7 CONECT C6 4 C7 C5 H6 C11 CONECT C11 3 C6 O12 O13 CONECT O12 1 C11 CONECT O13 2 C11 H13 CONECT C5 4 C6 N3 1H5 2H5 CONECT N3 3 C5 O4 C2 CONECT C2 3 N3 H2 O1 CONECT O1 1 C2 CONECT O4 2 N3 HO4 CONECT HO4 1 O4 CONECT H2 1 C2 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H6 1 C6 CONECT H13 1 O13 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 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 1H22 2H22 3H22 CONECT HC19 1 C19 CONECT HC14 1 C14 CONECT HC16 1 C16 CONECT HC17 1 C17 CONECT HC21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT HO13 1 O13 CONECT HC7 1 C7 CONECT HC9 1 C9 END HET BRS 33 HETSYN BRS DNP-19 HETNAM BRS 2-[1-(4-CHLORO-PHENYL)-ETHYL]-4,6-DINITRO-PHENOL FORMUL BRS C14 H11 N2 O5 CL1 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 1H8N 2H8N CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT 1H8N 1 N8 CONECT 2H8N 1 N8 END HET BRT 15 HETNAM BRT 5-BROMONICOTINAMIDE FORMUL BRT C6 H5 N2 O1 BR1 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* 1H2* 2H2* 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* 1H5* 2H5* CONECT O5* 2 C5* P CONECT P 4 O5* O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P END HET BRU 33 HETNAM BRU 5-BROMO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE FORMUL BRU C9 H12 N2 O8 BR1 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 H11 1 C11 CONECT H4 1 N4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H16 1 N16 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H21 1 C21 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 N3 O2 BR1 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 H11 1 C11 CONECT H4 1 N4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H16 1 N16 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H20 1 C20 END HET BRY 30 HETNAM BRY (2Z)-5'-BROMO-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE HETNAM 2 BRY AMMONIATE FORMUL BRY C16 H9 N2 O2 BR1 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 1HC1 2HC1 CONECT O14 1 C8 CONECT C15 4 C9 C16 C17 C18 CONECT C16 4 C15 1HC6 2HC6 3HC6 CONECT C17 4 C15 1HC7 2HC7 3HC7 CONECT C18 3 C15 C19 HC18 CONECT C19 3 C18 1HC9 2HC9 CONECT C20 4 C12 O21 C22 C23 CONECT O21 2 C20 HO21 CONECT C22 4 C20 1HC2 2HC2 3HC2 CONECT C23 4 C20 1HC3 2HC3 3HC3 CONECT 1HC3 1 C23 CONECT 2HC3 1 C23 CONECT 3HC3 1 C23 CONECT HO21 1 O21 CONECT 1HC2 1 C22 CONECT 2HC2 1 C22 CONECT 3HC2 1 C22 CONECT HC12 1 C12 CONECT 1HC1 1 C13 CONECT 2HC1 1 C13 CONECT HC2 1 C2 CONECT HC5 1 C5 CONECT HC10 1 C10 CONECT 1HC7 1 C17 CONECT 2HC7 1 C17 CONECT 3HC7 1 C17 CONECT 1HC6 1 C16 CONECT 2HC6 1 C16 CONECT 3HC6 1 C16 CONECT 1HC9 1 C19 CONECT 2HC9 1 C19 CONECT HC18 1 C18 END HET BRZ 45 HETNAM BRZ 6-(1,1-DIMETHYLALLYL)-2-(1-HYDROXY-1-METHYLETHYL)-2,3- HETNAM 2 BRZ DIHYDRO-7H-FURO[3,2-G]CHROMEN-7-ONE FORMUL BRZ C19 H22 O4 RESIDUE BSA 26 CONECT C1 3 C13 C6 C2 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 1H7 2H7 C10 CONECT S8 4 C7 O11 O12 O15 CONECT N9 3 C10 HN9 C13 CONECT C10 4 C7 N9 1H10 2H10 CONECT O11 2 S8 H11 CONECT O12 1 S8 CONECT C13 3 C1 N9 O14 CONECT O14 1 C13 CONECT O15 1 S8 CONECT H11 1 O11 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT HN9 1 N9 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 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 CH01 CONECT C02 3 C01 C03 CH02 CONECT C03 3 C02 C04 S11 CONECT C04 3 C03 C05 CH04 CONECT C05 3 C04 C06 CH05 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 NH09 CONECT C10 4 N09 C15 1H10 2H10 CONECT S11 4 C03 NP2 O13 O14 CONECT NP2 3 S11 1HNP 2HNP CONECT O13 1 S11 CONECT O14 1 S11 CONECT C15 3 C10 C16 C20 CONECT C16 3 C15 C17 CH16 CONECT C17 3 C16 C18 CH17 CONECT C18 3 C17 C19 CH18 CONECT C19 3 C18 C20 CH19 CONECT C20 3 C15 C19 CH20 CONECT CH20 1 C20 CONECT CH19 1 C19 CONECT CH18 1 C18 CONECT CH17 1 C17 CONECT CH16 1 C16 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT NH09 1 N09 CONECT CH01 1 C01 CONECT CH02 1 C02 CONECT CH04 1 C04 CONECT CH05 1 C05 CONECT 1HNP 1 NP2 CONECT 2HNP 1 NP2 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 1HAB 2HAB 3HAB CONECT CAC 4 CAB CAD 1HAC 2HAC CONECT CAD 4 CAC CAE 1HAD 2HAD CONECT CAE 4 CAD SAF 1HAE 2HAE CONECT SAF 5 CAE CAH OAG NAA HSAF CONECT NAA 3 SAF 1HAA 2HAA CONECT OAG 1 SAF CONECT CAH 4 SAF CB 1HAH 2HAH CONECT CB 4 CAH CA 1HB 2HB CONECT CA 4 CB N C HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HOXT CONECT N 3 CA 1HN 2HN CONECT 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT 3HAB 1 CAB CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HAE 1 CAE CONECT 2HAE 1 CAE CONECT HSAF 1 SAF CONECT 1HAA 1 NAA CONECT 2HAA 1 NAA CONECT 1HAH 1 CAH CONECT 2HAH 1 CAH CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HA 1 CA CONECT HOXT 1 OXT CONECT 1HN 1 N CONECT 2HN 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 HN2 CONECT CC 4 N 1HC 2HC CA CONECT CA 4 CC C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG 1HB 2HB CONECT OG 2 CB HG CONECT OXT 2 C HXT CONECT 1HC 1 CC CONECT 2HC 1 CC CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 1HC7 2HC7 CONECT C9 4 C10 N8 C43 HC9 CONECT C10 4 C9 C4 1HC0 2HC0 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 HC5 1 C5 CONECT HC6 1 C6 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT HC9 1 C9 CONECT 1HC0 1 C10 CONECT 2HC0 1 C10 CONECT HO46 1 O46 CONECT HC17 1 C17 CONECT HC18 1 C18 CONECT HC20 1 C20 CONECT HC21 1 C21 CONECT HC23 1 C23 CONECT HC24 1 C24 CONECT HC25 1 C25 CONECT HC26 1 C26 CONECT HC27 1 C27 END HET BSI 47 HETNAM BSI 2-(BIPHENYL-4-SULFONYL)-1,2,3,4-TETRAHYDRO- HETNAM 2 BSI ISOQUINOLINE-3-CARBOXYLIC ACID FORMUL BSI C22 H19 N1 O4 S1 RESIDUE BSM 45 CONECT C22 4 O21 1H22 2H22 3H22 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 1H26 2H26 CONECT C27 4 C26 1H27 2H27 3H27 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 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H16 1 C16 CONECT H10 1 N10 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 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- HETNAM 2 BSM METHOXYPHENYL)-1H-PYRAZOLE-3-CARBOXAMIDE FORMUL BSM C19 H18 N3 O4 CL1 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' C1* 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 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* OSA OSB OSC CONECT OSA 1 S1* CONECT OSB 1 S1* CONECT OSC 1 S1* CONECT H2' 1 C2' CONECT H4' 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H2* 1 C2* CONECT H4* 1 O4* CONECT H5* 1 C5* CONECT H6* 1 C6* END HET BSP 44 HETSYN BSP BROMOSULFALEIN HETNAM BSP 3,3'-(4,5,6,7-TETRABROMO-3-OXO-1(3H)- HETNAM 2 BSP ISOBENZOFURANYLIDENE)BIS [6-HYDROXYBENZENESULFONIC HETNAM 3 BSP ACID]ANION FORMUL BSP C20 H8 O10 BR4 S2 2- RESIDUE BST 59 CONECT O4 2 HO4 C6' CONECT N1 3 C1' C6 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 O6 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 O5' H1' C2' CONECT C2' 3 C1' H2' C3' CONECT C3' 3 C2' H3' C4' CONECT C4' 4 C3' C5' H4' N6 CONECT C5' 4 C4' C6' H5' O5' CONECT O5' 2 C1' C5' CONECT O3 1 C6' CONECT C6' 3 O4 C5' O3 CONECT N6 3 C4' HN6 C7 CONECT C7 3 N6 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 1H8 2H8 C9 CONECT C9 4 C8 H9 N9 C10 CONECT N9 3 C9 1HN9 2HN9 CONECT C10 4 C9 1H10 2H10 C11 CONECT C11 4 C10 1H11 2H11 N12 CONECT N12 3 C11 C14 C13 CONECT C13 4 N12 1H13 2H13 3H13 CONECT C14 3 N12 N14 N15 CONECT N14 2 C14 H14 CONECT N15 3 C14 1H15 2H15 CONECT N4 3 C4 1HN4 2HN4 CONECT O6 2 C4 HO6 CONECT HO4 1 O4 CONECT H5' 1 C5' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HN6 1 N6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H9 1 C9 CONECT 1HN9 1 N9 CONECT 2HN9 1 N9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H14 1 N14 CONECT 1H15 1 N15 CONECT 2H15 1 N15 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HO6 1 O6 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT HN3 1 N3 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- HETNAM 2 BST YL)-3-[3-AMINO-5-(N-METHYL-GUANIDINO)-PENT ANOYLAMINO] HETNAM 3 BST -3,6-DIHYDRO-2H-PYRAN-2-CARBOXYLIC ACID FORMUL BST C17 H28 N8 O6 RESIDUE BSU 28 CONECT N7 3 C8 H22 C5 CONECT C8 3 N7 N9 O11 CONECT N9 3 C8 H23 C10 CONECT O11 1 C8 CONECT C5 3 N7 C4 C6 CONECT C4 3 C5 C3 1H4 CONECT C3 3 C4 C2 1H3 CONECT C2 3 C3 C1 1H2 CONECT C1 3 C2 C6 1H1 CONECT C6 3 C5 C1 1H6 CONECT C10 3 N9 C16 C12 CONECT C16 3 C10 C15 1H16 CONECT C15 3 C16 C14 1H15 CONECT C14 3 C15 C13 1H14 CONECT C13 3 C14 C12 1H13 CONECT C12 3 C10 C13 1H12 CONECT H22 1 N7 CONECT H23 1 N9 CONECT 1H12 1 C12 CONECT 1H13 1 C13 CONECT 1H14 1 C14 CONECT 1H15 1 C15 CONECT 1H16 1 C16 CONECT 1H4 1 C4 CONECT 1H3 1 C3 CONECT 1H2 1 C2 CONECT 1H1 1 C1 CONECT 1H6 1 C6 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 1H24 2H24 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 1H25 2H25 CONECT C17 4 C23 C27 1H17 2H17 CONECT C23 4 C17 C26 1H23 2H23 CONECT C26 4 C23 N2 1H26 2H26 CONECT N2 3 C26 C27 C33 CONECT C27 4 C17 N2 1H27 2H27 CONECT C22 4 N3 C30 1H22 2H22 CONECT N3 3 C22 C28 C34 CONECT C28 4 N3 C29 1H28 2H28 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 4 C22 C29 1H30 2H30 CONECT C33 4 C25 N2 1H33 2H33 CONECT C34 4 C24 N3 1H34 2H34 CONECT O1 1 C7 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H20 1 C20 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H21 1 C21 CONECT H1 1 C1 CONECT H18 1 C18 END HET BT1 74 HETNAM BT1 {2-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-PHENYL]-BENZO[B] HETNAM 2 BT1 THIOPHEN-3-YL}-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-PHENYL]- HETNAM 3 BT1 METHANONE 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 1H24 2H24 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 1H25 2H25 CONECT C17 4 C23 C27 1H17 2H17 CONECT C23 4 C17 C26 1H23 2H23 CONECT C26 4 C23 N2 1H26 2H26 CONECT N2 3 C26 C27 C33 CONECT C27 4 C17 N2 1H27 2H27 CONECT C22 4 N3 C30 1H22 2H22 CONECT N3 3 C22 C28 C34 CONECT C28 4 N3 C29 1H28 2H28 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 4 C22 C29 1H30 2H30 CONECT C33 4 C25 N2 1H33 2H33 CONECT C34 4 C24 N3 1H34 2H34 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H20 1 C20 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H32 1 C32 CONECT H21 1 C21 CONECT H1 1 C1 CONECT H18 1 C18 END HET BT2 76 HETNAM BT2 3-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-BENZYL]-2-4-(2- HETNAM 2 BT2 PYRROLIDIN-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 1H24 2H24 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 1H25 2H25 CONECT C17 4 C23 C27 1H17 2H17 CONECT C23 4 C17 C26 1H23 2H23 CONECT C26 4 C23 N2 1H26 2H26 CONECT N2 3 C26 C27 C33 CONECT C27 4 C17 N2 1H27 2H27 CONECT C22 4 N3 C30 1H22 2H22 CONECT N3 3 C22 C28 C34 CONECT C28 4 N3 C29 1H28 2H28 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 4 C22 C29 1H30 2H30 CONECT C33 4 C25 N2 1H33 2H33 CONECT C34 4 C24 N3 1H34 2H34 CONECT O1 2 C1 HO1 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H20 1 C20 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H32 1 C32 CONECT H21 1 C21 CONECT HO1 1 O1 END HET BT3 76 HETNAM BT3 3-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-BENZYL]-2-4-(2- HETNAM 2 BT3 PYRROLIDIN-1-YL-ETHOXY)-PHENYL] -BENZO[B]THIOPHEN-6-OL FORMUL BT3 C32 H37 N3 O3 S1 RESIDUE BT5 66 CONECT C11B 3O11B O12B C10B CONECT O11B 2C11B P CONECT O12B 1C11B CONECT C10B 4C11B C9B CONECT C9B 4C10B 1H9B 2H9B C8B CONECT C8B 4 C9B 1H8B 2H8B C7B CONECT C7B 4 C8B 1H7B 2H7B C2B CONECT C2B 4 C7B H2B S1B C4B CONECT S1B 2 C2B C6B CONECT C6B 4 S1B 1H6B 2H6B C5B CONECT C5B 4 C6B H5B N1B C4B CONECT N1B 3 C5B H1B C3B CONECT C3B 3 N1B O3B N2B CONECT O3B 1 C3B CONECT N2B 3 C3B H4 C4B CONECT C4B 4 C2B C5B N2B H4B CONECT P 4O11B O5* O1P O2P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* H4* O4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* H3* O3* CONECT O3* 2 C3* H2 CONECT C2* 4 C3* O2* H1 C1* CONECT O2* 2 C2* H2* CONECT C1* 4 O4* C2* H1* N9 CONECT N9 3 C1* C8 C4 CONECT C8 3 N9 H8 N7 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 H3 N3 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H2* 1 O2* CONECT H1 1 C2* CONECT H3* 1 C3* CONECT H2 1 O3* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H3 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H2P 1 O2P CONECT 1C10B CONECT 1C10B CONECT 1H9B 1 C9B CONECT 2H9B 1 C9B CONECT 1H8B 1 C8B CONECT 2H8B 1 C8B CONECT 1H7B 1 C7B CONECT 2H7B 1 C7B CONECT H2B 1 C2B CONECT 1H6B 1 C6B CONECT 2H6B 1 C6B CONECT H5B 1 C5B CONECT H1B 1 N1B CONECT H4 1 N2B CONECT H4B 1 C4B END HET BT5 66 HETNAM BT5 BIOTINYL-5-AMP FORMUL BT5 C20 H28 N7 O9 P1 S1 RESIDUE BTA 19 CONECT N 3 CA 1HN 2HN CONECT CA 4 N HA CB C CONECT CB 4 CA 1HB 2HB CG CONECT CG 4 CB 1HG 2HG CD CONECT CD 4 CG 1HD 2HD 3HD CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 3HD 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 C2 O1 1H1 2H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 C4 N CONECT C3 4 C2 O3 1H3 2H3 CONECT O3 2 C3 HO3 CONECT C4 4 C2 O4 1H4 2H4 CONECT O4 2 C4 HO4 CONECT N 3 C2 C5 C7 CONECT C5 4 N C6 1H5 2H5 CONECT C6 4 C5 O6 1H6 2H6 CONECT O6 2 C6 HO6 CONECT C7 4 N C8 1H7 2H7 CONECT C8 4 C7 O8 1H8 2H8 CONECT O8 2 C8 HO8 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT HO1 1 O1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT HO3 1 O3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT HO4 1 O4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO6 1 O6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 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- HETNAM 2 BTB PROPANE-1,3-DIOL FORMUL BTB C8 H19 N1 O5 RESIDUE BTC 14 CONECT N 3 CA 1HN 2HN CONECT CA 4 N HA CB C CONECT CB 4 CA 1HB 2HB SG CONECT SG 2 CB HSG CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HXT 1 OXT CONECT HSG 1 SG 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* 1H5* 2H5* 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* 1H2* 2H2* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* *HO3 CONECT *HO5 1 O5* CONECT 1H5* 1 C5* CONECT 2H5* 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 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT *HO3 1 O3* END HET BTD 35 HETNAM BTD 5-BROMOTHIENYLDEOXYURIDINE FORMUL BTD C13 H13 N2 O5 BR1 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 C31 O39 CONECT O39 1 C34 CONECT C31 4 C34 1H31 2H31 3H31 CONECT C35 4 C33 C15 1H35 2H35 CONECT C15 3 C35 O37 O36 CONECT O37 1 C15 CONECT O36 2 C15 H36 CONECT C24 4 C25 C23 C26 H24 CONECT C26 3 C24 C27 S41 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 1H23 2H23 CONECT C22 4 C23 C9 1H22 2H22 CONECT C9 4 C22 C10 1H9 2H9 CONECT C10 4 C9 N3 1H10 2H10 CONECT N3 3 C10 C17 HN3 CONECT C17 3 N3 O38 C30 CONECT O38 1 C17 CONECT C30 3 C17 C13 C32 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 C16 N1 CONECT N1 2 C20 C21 CONECT C16 3 C20 N5 H16 CONECT N5 2 C16 C29 CONECT C29 3 N5 C7 C21 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 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT H33 1 C33 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT H36 1 O36 CONECT HN4 1 N4 CONECT H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT HN3 1 N3 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H19 1 C19 CONECT H32 1 C32 CONECT HN2 1 N2 CONECT H16 1 C16 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H18 1 C18 CONECT H6 1 C6 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H14 1 C14 END HET BTH 72 HETNAM BTH 4-OXO-3-{6-[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-2- HETNAM 2 BTH THIOPHEN-2-YL-HEXANOYLAMINO}-PENTANOIC ACID FORMUL BTH C30 H31 N5 O5 S1 RESIDUE BTI 31 CONECT C11 3 C10 O11 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 C4 H2 S1 CONECT S1 2 C2 C6 CONECT C6 4 S1 H62 H63 C5 CONECT C5 4 C6 N3 C4 H5 CONECT N3 3 C5 HN3 C3 CONECT C3 3 N3 O3 N2 CONECT O3 1 C3 CONECT N2 3 C3 HN2 C4 CONECT C4 4 C2 C5 N2 H4 CONECT HN3 1 N3 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H5 1 C5 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H11 1 C11 END HET BTI 31 HETNAM BTI 5-(HEXAHYDRO-2-OXO-1H-THIENO[3,4-D]IMIDAZOL-6-YL) HETNAM 2 BTI PENTANAL 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 1HA 2HA CONECT N 4 CA C3 C2 C1 CONECT C3 4 N 1H3 2H3 3H3 CONECT C2 4 N 1H2 2H2 3H2 CONECT C1 4 N 1H1 2H1 3H1 CONECT H 1 C CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 END HET BTL 19 HETSYN BTL [FORMYLMETHYL]TRIMETHYL-AMMONIUM, N,N,N-TRIMETHYL HETSYN 2 BTL AMMONIUM ACETALDEHYDE HETNAM BTL BETAINE ALDEHYDE FORMUL BTL C5 H12 N1 O1 1+ RESIDUE BTN 32 CONECT C11 3 C10 O11 O12 CONECT O11 1 C11 CONECT O12 2 C11 HO2 CONECT C10 4 C11 C9 1H10 2H10 CONECT C9 4 C10 C8 1H9 2H9 CONECT C8 4 C9 C7 1H8 2H8 CONECT C7 4 C8 C2 1H7 2H7 CONECT C2 4 C7 C4 S1 H2 CONECT S1 2 C2 C6 CONECT C6 4 S1 C5 1H6 2H6 CONECT C5 4 C6 C4 N1 H5 CONECT N1 3 C5 C3 HN1 CONECT C3 3 N1 N2 O3 CONECT O3 1 C3 CONECT N2 3 C3 C4 HN2 CONECT C4 4 C2 C5 N2 H4 CONECT HO2 1 O12 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H2 1 C2 CONECT 1H6 1 C6 CONECT 2H6 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 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' 1H3 2H3 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* 1H* 2H* CONECT S* 2 C* HS* CONECT HO2 1 O2 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT 1H* 1 C* CONECT 2H* 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 1H10 2H10 CONECT C9 4 C10 C8 1H9 2H9 CONECT C8 4 C9 C7 1H8 2H8 CONECT C7 4 C8 C2 1H7 2H7 CONECT C2 4 C7 S1 C4 H2 CONECT S1 2 C2 C6 CONECT C6 4 S1 C5 1H6 2H6 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 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H2 1 C2 CONECT 1H6 1 C6 CONECT 2H6 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] HETSYN 2 BTQ IMIDAZOL-4-YL]PENTANOIC ACID HETNAM BTQ EPI-BIOTIN FORMUL BTQ C10 H16 N2 O3 S1 RESIDUE BTR 27 CONECT N 3 CA 1HN 2HN 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 1HB 2HB 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT 1HB 1 CB CONECT 2HB 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 N2 O2 BR1 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 S2 S1 CONECT S1 2 C2 C7A CONECT C7A 3 S1 C7 C3A CONECT C3A 3 C4 N3 C7A CONECT C7 3 C6 C7A H7 CONECT S2 2 C2 C1 CONECT C1 4 S2 C8 1H1 2H1 CONECT C8 4 C1 C9 1H8 2H8 CONECT C9 4 C8 S3 1H9 2H9 CONECT S3 4 C9 O2 O3 O4 CONECT O2 1 S3 CONECT O3 1 S3 CONECT O4 2 S3 HO4 CONECT HO4 1 O4 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 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 O1 C6 C2 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 HO1 1 O1 CONECT H6 1 C6 CONECT HO5 1 O5 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO2 1 O2 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* O11B CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H4 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C11B 4O11B C10B 1H11 2H11 CONECT O11B 2 P C11B CONECT C10B 4C11B C9B 1H10 2H10 CONECT C9B 4C10B C8B 1H9B 2H9B CONECT C8B 4 C9B C7B 1H8B 2H8B CONECT C7B 4 C8B C2B 1H7B 2H7B CONECT C2B 4 C7B S1B C4B H2B CONECT S1B 2 C2B C6B CONECT C6B 4 S1B C5B 1H6B 2H6B 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 1H5* 1 C5* CONECT 2H5* 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 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H4 1 C2 CONECT 1H11 1C11B CONECT 2H11 1C11B CONECT 1H10 1C10B CONECT 2H10 1C10B CONECT 1H9B 1 C9B CONECT 2H9B 1 C9B CONECT 1H8B 1 C8B CONECT 2H8B 1 C8B CONECT 1H7B 1 C7B CONECT 2H7B 1 C7B CONECT H2B 1 C2B CONECT 1H6B 1 C6B CONECT 2H6B 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- HETNAM 3 BTX HEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL)PENTYL HETNAM 4 BTX HYDROGEN PHOSPHATE FORMUL BTX C20 H30 N7 O8 P1 S1 RESIDUE BU1 16 CONECT C1 4 C2 O5 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 O6 1H4 2H4 CONECT O5 2 C1 HO5 CONECT O6 2 C4 HO6 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 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 1HC1 2HC1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 1HC2 2HC2 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 1HC4 2HC4 3HC4 CONECT HO1 1 O1 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 3HC4 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 1H4 2H4 3H4 CONECT C2 4 C3 O5 C1 H2 CONECT O5 2 C2 HO5 CONECT C1 4 C2 1H1 2H1 3H1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET BU3 16 HETNAM BU3 (R,R)-2,3-BUTANEDIOL FORMUL BU3 C4 H10 O2 RESIDUE BUA 14 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 3 C3 O1 O2 CONECT O1 1 C4 CONECT O2 2 C4 HO2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 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 1H1 2H1 3H1 CONECT C2 4 C1 C6 1H2 2H2 CONECT C6 4 C2 C9 1H6 2H6 CONECT C9 4 C6 B12 1H9 2H9 CONECT B12 3 C9 O15 O16 CONECT O15 2 B12 HO15 CONECT O16 2 B12 HO16 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT HO15 1 O15 CONECT HO16 1 O16 END HET BUB 18 HETNAM BUB 1-BUTANE BORONIC ACID FORMUL BUB C4 H11 O2 B1 RESIDUE BUC 27 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA SG 1HB 2HB CONECT SG 2 CB SD CONECT SD 2 SG C1 CONECT C1 4 SD C2 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 1H4 2H4 3H4 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 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 1H1 2H1 CONECT CA 4 N CB C 1HA CONECT CB 4 CA CG1 CG2 CG3 CONECT CG1 4 CB 1HG1 2HG1 3HG1 CONECT CG2 4 CB 1HG2 2HG2 3HG2 CONECT CG3 4 CB 1HG3 2HG3 3HG3 CONECT C 3 CA O N2 CONECT O 1 C CONECT N2 3 C 1HN2 2HN2 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1H1 1 N CONECT 2H1 1 N CONECT 1HG3 1 CG3 CONECT 2HG3 1 CG3 CONECT 3HG3 1 CG3 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 3HG1 1 CG1 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 1 CG2 CONECT 1HA 1 CA END HET BUG 23 HETNAM BUG TERT-LEUCYL AMINE FORMUL BUG C6 H14 N2 O1 RESIDUE BUK 85 CONECT CX 4 CY OX CZ 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 1H06 2H06 CONECT C07 4 C06 C08 1H07 2H07 CONECT C08 4 C07 N09 1H08 2H08 CONECT N09 3 C08 C10 H09 CONECT C10 3 N09 N11 NP2 CONECT N11 3 C10 1H11 2H11 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 C26 C18 H17 CONECT C18 4 N17 C21 C19 H18 CONECT C19 3 N02 C18 O20 CONECT O20 1 C19 CONECT C21 4 C18 C22 C23 H21 CONECT C22 4 C21 1H22 2H22 3H22 CONECT C23 4 C21 1H23 2H23 3H23 CONECT N24 3 C32 C25 H24 CONECT C25 4 N24 C28 C26 H25 CONECT C26 3 N17 C25 O27 CONECT O27 1 C26 CONECT C28 4 C25 C29 1H28 2H28 CONECT C29 3 C28 N31 O30 CONECT O30 1 C29 CONECT N31 3 C29 1H31 2H31 CONECT C32 3 N24 N34 O33 CONECT O33 1 C32 CONECT N34 3 C32 C35 H34 CONECT C35 4 N34 H35 C43 C36 CONECT C36 3 C35 C41 C37 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 1H43 2H43 3H43 CONECT H35 1 C35 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 3H43 1 C43 CONECT H34 1 N34 CONECT H24 1 N24 CONECT H25 1 C25 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H31 1 N31 CONECT 2H31 1 N31 CONECT H17 1 N17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT H02 1 N02 CONECT HY 1 CY CONECT 1H06 1 C06 CONECT 2H06 1 C06 CONECT 1H07 1 C07 CONECT 2H07 1 C07 CONECT 1H08 1 C08 CONECT 2H08 1 C08 CONECT H09 1 N09 CONECT 1H11 1 N11 CONECT 2H11 1 N11 CONECT HP2 1 NP2 CONECT HX 1 CX CONECT HOX 1 OX CONECT HZ 1 CZ CONECT H13 1 N13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H41 1 C41 CONECT H40 1 C40 CONECT H38 1 C38 CONECT H37 1 C37 END HET BUK 85 HETSYN BUK N-((R)-1-(4-BROMOPHENYL)ETHYL)UREA-ASN-VAL-ARG-ALPHA- HETSYN 2 BUK KETOTHIAZOLE HETNAM BUK N~2~-({[(1R)-1-(4-BROMOPHENYL)ETHYL]AMINO}CARBONYL) HETNAM 2 BUK ASPARAGINYL-N~1~-{4-{[AMINO(IMINO)METHYL]AMINO}-1-[2, HETNAM 3 BUK 3-DIHYDRO-1,3-THIAZOL-2-YL(HYDROXY)METHYL]BUTYL} HETNAM 4 BUK VALINAMIDE FORMUL BUK C27 H42 N9 O5 BR1 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 1H9 2H9 CONECT C10 4 C9 C11 O20 H10 CONECT C11 4 N7 C10 C21 H11 CONECT C12 4 C6 O13 1H12 2H12 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 1H19 2H19 3H19 CONECT O20 2 C2 C10 CONECT C21 4 C11 O22 1H21 2H21 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 1H26 2H26 CONECT C27 4 C26 S28 1H27 2H27 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 1H9 1 C9 CONECT 2H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 O13 CONECT H15 1 O15 CONECT H16 1 N16 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H22 1 O22 CONECT H25 1 N25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 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 1HG2 2HG2 3HG2 CONECT CG3 4 CB 1HG3 2HG3 3HG3 CONECT CB 4 CG2 CG3 CA CG1 CONECT CA 4 CB C N HA CONECT CG1 4 CB 1HG1 2HG1 3HG1 CONECT C 3 CA O N2 CONECT O 1 C CONECT N 3 CA 1HN 2HN CONECT N2 3 C CN2 H2 CONECT CN2 4 N2 1HN2 2HN2 3HN2 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 1 CG2 CONECT 1HG3 1 CG3 CONECT 2HG3 1 CG3 CONECT 3HG3 1 CG3 CONECT HA 1 CA CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 3HG1 1 CG1 CONECT 1HN 1 N CONECT 2HN 1 N CONECT H2 1 N2 CONECT 1HN2 1 CN2 CONECT 2HN2 1 CN2 CONECT 3HN2 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 1H1 2H1 3H1 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 O5 1H4 2H4 CONECT O5 2 C4 1HO5 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1HO5 1 O5 END HET BUQ 14 HETNAM BUQ 4-HYDROXY-2-BUTANONE FORMUL BUQ C4 H8 O2 RESIDUE BUT 13 CONECT C1 3 C2 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 1H4 2H4 3H4 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 END HET BUT 13 HETNAM BUT BUTYL GROUP FORMUL BUT C4 H9 RESIDUE BV1 152 CONECT N9 3 C32 HN9 C38 CONECT C38 3 N9 O12 C39 CONECT O12 1 C38 CONECT C39 3 C38 C44 C40 CONECT C44 3 C39 H44 C43 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 N10 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 H45 O16 C49 CONECT O16 2 C45 C46 CONECT C46 4 O16 H46 C50 C47 CONECT C50 4 C46 1H50 2H50 O20 CONECT O20 2 C50 H20 CONECT C47 4 C46 H47 O17 C48 CONECT O17 2 C47 H17 CONECT C48 4 C47 H48 O18 C49 CONECT O18 2 C48 H18 CONECT C49 4 C45 C48 H49 O19 CONECT O19 2 C49 H19 CONECT O1 2 HO1 C1 CONECT C1 4 O1 1H1 2H1 C2 CONECT C2 4 C1 H2 O2 C37 CONECT O2 2 C2 C3 CONECT C3 4 O2 H3 O3 C35 CONECT O3 2 C3 C4 CONECT C4 3 O3 C5 C9 CONECT C5 3 C4 H5 C6 CONECT C6 3 C5 C7 C10 CONECT C7 3 C6 H7 C8 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 HN2 C11 CONECT C11 4 N2 1H11 2H11 C12 CONECT C12 4 C11 1H12 2H12 C13 CONECT C13 4 C12 1H13 2H13 N3 CONECT N3 3 C13 C14 C17 CONECT C14 4 N3 1H14 2H14 C15 CONECT C15 4 C14 1H15 2H15 N4 CONECT N4 3 C15 C16 C18 CONECT C16 4 N4 1H16 2H16 C17 CONECT C17 4 N3 C16 1H17 2H17 CONECT C18 4 N4 1H18 2H18 C19 CONECT C19 4 C18 1H19 2H19 C20 CONECT C20 4 C19 1H20 2H20 N5 CONECT N5 3 C20 HN5 C21 CONECT C21 3 N5 C22 C34 CONECT C22 3 C21 N6 C33 CONECT N6 3 C22 HN6 C23 CONECT C23 4 N6 1H23 2H23 C24 CONECT C24 4 C23 1H24 2H24 C25 CONECT C25 4 C24 1H25 2H25 N7 CONECT N7 3 C25 C26 C29 CONECT C26 4 N7 1H26 2H26 C27 CONECT C27 4 C26 1H27 2H27 N8 CONECT N8 3 C27 C28 C30 CONECT C28 4 N8 1H28 2H28 C29 CONECT C29 4 N7 C28 1H29 2H29 CONECT C30 4 N8 1H30 2H30 C31 CONECT C31 4 C30 1H31 2H31 C32 CONECT C32 4 N9 C31 1H32 2H32 CONECT C33 3 C22 O7 C34 CONECT O7 1 C33 CONECT C34 3 C21 C33 O8 CONECT O8 1 C34 CONECT C35 4 C3 H35 O9 C36 CONECT O9 2 C35 HO9 CONECT C36 4 C35 H36 O10 C37 CONECT O10 2 C36 H10 CONECT C37 4 C2 C36 H37 O11 CONECT O11 2 C37 H11 CONECT HO1 1 O1 CONECT 1H1 1 C1 CONECT 2H1 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 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT HN5 1 N5 CONECT HN6 1 N6 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT HN9 1 N9 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT 1H50 1 C50 CONECT 2H50 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 H42 1 C42 CONECT H40 1 C40 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)- HETNAM 2 BV1 BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO] -2- HETNAM 3 BV1 (3-{4-[3-(3-NITRO-5-[GALACTOPYRANOSYLOXY]- HETNAM 4 BV1 BENZOYLAMINO)-PROPYL]-PIPERAZIN-1-YL} -PROPYL-AMINO)- HETNAM 5 BV1 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 C46 H47 O19 CONECT O19 2 C47 H19 CONECT C46 4 C47 C50 H46 O18 CONECT O18 2 C46 H18 CONECT C50 4 C46 O21 H50 C51 CONECT C51 4 C50 1H51 2H51 O22 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 H43 C42 CONECT C42 3 C43 C41 N11 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 N10 O14 CONECT O14 1 C39 CONECT N10 3 C39 C35 H10 CONECT O1 2 HO1 C1 CONECT C1 4 O1 1H1 2H1 C2 CONECT C2 4 C1 H2 O2 C38 CONECT O2 2 C2 C3 CONECT C3 4 O2 H3 O3 C36 CONECT O3 2 C3 C4 CONECT C4 3 O3 C5 C9 CONECT C5 3 C4 H5 C6 CONECT C6 3 C5 C7 C10 CONECT C7 3 C6 H7 C8 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 HN2 C11 CONECT C11 4 N2 1H11 2H11 C12 CONECT C12 4 C11 1H12 2H12 C13 CONECT C13 4 C12 1H13 2H13 N3 CONECT N3 3 C13 C14 C17 CONECT C14 4 N3 1H14 2H14 C15 CONECT C15 4 C14 1H15 2H15 N4 CONECT N4 3 C15 C16 C18 CONECT C16 4 N4 1H16 2H16 C17 CONECT C17 4 N3 C16 1H17 2H17 CONECT C18 4 N4 1H18 2H18 C19 CONECT C19 4 C18 1H19 2H19 C20 CONECT C20 4 C19 1H20 2H20 N5 CONECT N5 3 C20 HN5 C21 CONECT C21 3 N5 O7 O8 CONECT O7 1 C21 CONECT O8 2 C21 C22 CONECT C22 4 O8 1H22 2H22 C23 CONECT C23 4 C22 H23 N6 C24 CONECT N6 3 C23 1HN6 2HN6 CONECT C24 4 C23 1H24 2H24 O9 CONECT O9 2 C24 C25 CONECT C25 3 O9 O10 N7 CONECT O10 1 C25 CONECT N7 3 C25 HN7 C26 CONECT C26 4 N7 1H26 2H26 C27 CONECT C27 4 C26 1H27 2H27 C28 CONECT C28 4 C27 1H28 2H28 N8 CONECT N8 3 C28 C29 C32 CONECT C29 4 N8 1H29 2H29 C30 CONECT C30 4 C29 1H30 2H30 N9 CONECT N9 3 C30 C31 C33 CONECT C31 4 N9 1H31 2H31 C32 CONECT C32 4 N8 C31 1H32 2H32 CONECT C33 4 N9 1H33 2H33 C34 CONECT C34 4 C33 1H34 2H34 C35 CONECT C35 4 N10 C34 1H35 2H35 CONECT C36 4 C3 H36 O11 C37 CONECT O11 2 C36 H11 CONECT C37 4 C36 H37 O12 C38 CONECT O12 2 C37 H12 CONECT C38 4 C2 C37 H38 O13 CONECT O13 2 C38 H13 CONECT HO1 1 O1 CONECT 1H1 1 C1 CONECT 2H1 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 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT HN5 1 N5 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H23 1 C23 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT HN7 1 N7 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT H10 1 N10 CONECT H45 1 C45 CONECT H49 1 C49 CONECT H50 1 C50 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT H22 1 O22 CONECT H46 1 C46 CONECT H18 1 O18 CONECT H47 1 C47 CONECT H19 1 O19 CONECT H48 1 C48 CONECT H20 1 O20 CONECT H43 1 C43 CONECT H41 1 C41 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)- HETNAM 2 BV2 BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYL-AMINO]- HETNAM 3 BV2 CARBONYLOXY)-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 C58 H59 O23 CONECT O23 2 C59 H23 CONECT C58 4 C59 C62 H58 O22 CONECT O22 2 C58 H22 CONECT C62 4 C58 O25 H62 C63 CONECT C63 4 C62 1H63 2H63 O26 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 C55 C57 CONECT C57 3 C56 C52 H57 CONECT C55 3 C56 C54 H55 CONECT C54 3 C55 C53 N15 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 N14 O18 CONECT O18 1 C51 CONECT N14 3 C51 C43 H14 CONECT O1 2 HO1 C1 CONECT C1 4 O1 1H1 2H1 C2 CONECT C2 4 C1 H2 O2 C50 CONECT O2 2 C2 C3 CONECT C3 4 O2 H3 O3 C48 CONECT O3 2 C3 C4 CONECT C4 3 O3 C5 C9 CONECT C5 3 C4 H5 C6 CONECT C6 3 C5 C7 C10 CONECT C7 3 C6 H7 C8 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 HN2 C11 CONECT C11 4 N2 1H11 2H11 C12 CONECT C12 4 C11 1H12 2H12 C13 CONECT C13 4 C12 1H13 2H13 N3 CONECT N3 3 C13 C14 C17 CONECT C14 4 N3 1H14 2H14 C15 CONECT C15 4 C14 1H15 2H15 N4 CONECT N4 3 C15 C16 C18 CONECT C16 4 N4 1H16 2H16 C17 CONECT C17 4 N3 C16 1H17 2H17 CONECT C18 4 N4 1H18 2H18 C19 CONECT C19 4 C18 1H19 2H19 C20 CONECT C20 4 C19 1H20 2H20 N5 CONECT N5 3 C20 HN5 C21 CONECT C21 3 N5 C22 C47 CONECT C22 3 C21 N6 C46 CONECT N6 3 C22 HN6 C23 CONECT C23 4 N6 1H23 2H23 C24 CONECT C24 4 C23 1H24 2H24 N7 CONECT N7 3 C24 HN7 C25 CONECT C25 3 N7 O7 O8 CONECT O7 1 C25 CONECT O8 2 C25 C26 CONECT C26 4 O8 1H26 2H26 C27 CONECT C27 4 C26 H27 N8 C28 CONECT N8 3 C27 1HN8 2HN8 CONECT C28 4 C27 1H28 2H28 O9 CONECT O9 2 C28 C29 CONECT C29 3 O9 O10 N9 CONECT O10 1 C29 CONECT N9 3 C29 HN9 C30 CONECT C30 4 N9 1H30 2H30 C31 CONECT C31 4 C30 1H31 2H31 N10 CONECT N10 3 C31 H10 C32 CONECT C32 3 N10 C33 C45 CONECT C33 3 C32 N11 C44 CONECT N11 3 C33 H11 C34 CONECT C34 4 N11 1H34 2H34 C35 CONECT C35 4 C34 1H35 2H35 C36 CONECT C36 4 C35 1H36 2H36 N12 CONECT N12 3 C36 C37 C40 CONECT C37 4 N12 1H37 2H37 C38 CONECT C38 4 C37 1H38 2H38 N13 CONECT N13 3 C38 C39 C41 CONECT C39 4 N13 1H39 2H39 C40 CONECT C40 4 N12 C39 1H40 2H40 CONECT C41 4 N13 1H41 2H41 C42 CONECT C42 4 C41 1H42 2H42 C43 CONECT C43 4 N14 C42 1H43 2H43 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 H48 O15 C49 CONECT O15 2 C48 H15 CONECT C49 4 C48 H49 O16 C50 CONECT O16 2 C49 H16 CONECT C50 4 C2 C49 H50 O17 CONECT O17 2 C50 H17 CONECT HO1 1 O1 CONECT 1H1 1 C1 CONECT 2H1 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 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT HN5 1 N5 CONECT HN6 1 N6 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT HN7 1 N7 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H27 1 C27 CONECT 1HN8 1 N8 CONECT 2HN8 1 N8 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT HN9 1 N9 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT H10 1 N10 CONECT H11 1 N11 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT H14 1 N14 CONECT H53 1 C53 CONECT H55 1 C55 CONECT H61 1 C61 CONECT H62 1 C62 CONECT 1H63 1 C63 CONECT 2H63 1 C63 CONECT H26 1 O26 CONECT H58 1 C58 CONECT H22 1 O22 CONECT H59 1 C59 CONECT H23 1 O23 CONECT H60 1 C60 CONECT H24 1 O24 CONECT H57 1 C57 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)- HETNAM 2 BV3 BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO-3,4- HETNAM 3 BV3 DIOXO-CYCLOBUTENYL]-AMINO-ETHYL]-AMINO-CARBONYLOXY)-2- HETNAM 4 BV3 AMINO-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 C71 H72 O30 CONECT O30 2 C72 H30 CONECT C71 4 C72 C70 H71 O29 CONECT O29 2 C71 H29 CONECT C70 4 C71 O28 H70 C75 CONECT C75 4 C70 1H75 2H75 O32 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 H67 C68 CONECT C68 3 C67 C69 N14 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 N13 O24 CONECT O24 1 C13 CONECT N13 3 C13 C60 H13 CONECT O1 2 HO1 C1 CONECT C1 4 O1 1H1 2H1 C2 CONECT C2 4 C1 H2 O2 C79 CONECT O2 2 C2 C3 CONECT C3 4 O2 H3 O3 C77 CONECT O3 2 C3 C4 CONECT C4 3 O3 C5 C9 CONECT C5 3 C4 H5 C6 CONECT C6 3 C5 C7 C10 CONECT C7 3 C6 H7 C8 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 HN2 C11 CONECT C11 4 N2 1H11 2H11 C12 CONECT C12 4 C11 1H12 2H12 C14 CONECT C14 4 C12 1H14 2H14 N3 CONECT N3 3 C14 C15 C18 CONECT C15 4 N3 1H15 2H15 C16 CONECT C16 4 C15 1H16 2H16 N4 CONECT N4 3 C16 C17 C19 CONECT C17 4 N4 1H17 2H17 C18 CONECT C18 4 N3 C17 1H18 2H18 CONECT C19 4 N4 1H19 2H19 C20 CONECT C20 4 C19 1H20 2H20 C21 CONECT C21 4 C20 1H21 2H21 N5 CONECT N5 3 C21 HN5 C22 CONECT C22 3 N5 C23 C76 CONECT C23 3 C22 N6 C63 CONECT N6 3 C23 HN6 C24 CONECT C24 4 N6 1H24 2H24 C25 CONECT C25 4 C24 1H25 2H25 C26 CONECT C26 4 C25 1H26 2H26 O7 CONECT O7 2 C26 C27 CONECT C27 4 O7 1H27 2H27 C28 CONECT C28 4 C27 1H28 2H28 O8 CONECT O8 2 C28 C29 CONECT C29 4 O8 1H29 2H29 C30 CONECT C30 4 C29 1H30 2H30 O9 CONECT O9 2 C30 C31 CONECT C31 4 O9 1H31 2H31 C32 CONECT C32 4 C31 1H32 2H32 C33 CONECT C33 4 C32 1H33 2H33 N7 CONECT N7 3 C33 HN7 C34 CONECT C34 3 N7 O10 O11 CONECT O10 1 C34 CONECT O11 2 C34 C35 CONECT C35 4 O11 1H35 2H35 C36 CONECT C36 4 C35 H36 N8 C37 CONECT N8 3 C36 1HN8 2HN8 CONECT C37 4 C36 1H37 2H37 O12 CONECT O12 2 C37 C38 CONECT C38 3 O12 O13 N9 CONECT O13 1 C38 CONECT N9 3 C38 HN9 C39 CONECT C39 4 N9 1H39 2H39 C40 CONECT C40 4 C39 1H40 2H40 C41 CONECT C41 4 C40 1H41 2H41 O14 CONECT O14 2 C41 C42 CONECT C42 4 O14 1H42 2H42 C43 CONECT C43 4 C42 1H43 2H43 O15 CONECT O15 2 C43 C44 CONECT C44 4 O15 1H44 2H44 C45 CONECT C45 4 C44 1H45 2H45 O16 CONECT O16 2 C45 C46 CONECT C46 4 O16 1H46 2H46 C47 CONECT C47 4 C46 1H47 2H47 C48 CONECT C48 4 C47 1H48 2H48 N10 CONECT N10 3 C48 H10 C49 CONECT C49 3 N10 C50 C62 CONECT C50 3 C49 N11 C61 CONECT N11 3 C50 H11 C51 CONECT C51 4 N11 1H51 2H51 C52 CONECT C52 4 C51 1H52 2H52 C53 CONECT C53 4 C52 1H53 2H53 N12 CONECT N12 3 C53 C54 C57 CONECT C54 4 N12 1H54 2H54 C55 CONECT C55 4 C54 1H55 2H55 N15 CONECT N15 3 C55 C56 C58 CONECT C56 4 N15 1H56 2H56 C57 CONECT C57 4 N12 C56 1H57 2H57 CONECT C58 4 N15 1H58 2H58 C59 CONECT C59 4 C58 1H59 2H59 C60 CONECT C60 4 N13 C59 1H60 2H60 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 H77 O21 C78 CONECT O21 2 C77 H21 CONECT C78 4 C77 H78 O22 C79 CONECT O22 2 C78 H22 CONECT C79 4 C2 C78 H79 O23 CONECT O23 2 C79 H23 CONECT HO1 1 O1 CONECT 1H1 1 C1 CONECT 2H1 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 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT HN5 1 N5 CONECT HN6 1 N6 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT HN7 1 N7 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT H36 1 C36 CONECT 1HN8 1 N8 CONECT 2HN8 1 N8 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT HN9 1 N9 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT H10 1 N10 CONECT H11 1 N11 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 1H54 1 C54 CONECT 2H54 1 C54 CONECT 1H55 1 C55 CONECT 2H55 1 C55 CONECT 1H56 1 C56 CONECT 2H56 1 C56 CONECT 1H57 1 C57 CONECT 2H57 1 C57 CONECT 1H58 1 C58 CONECT 2H58 1 C58 CONECT 1H59 1 C59 CONECT 2H59 1 C59 CONECT 1H60 1 C60 CONECT 2H60 1 C60 CONECT H13 1 N13 CONECT H65 1 C65 CONECT H74 1 C74 CONECT H70 1 C70 CONECT 1H75 1 C75 CONECT 2H75 1 C75 CONECT H32 1 O32 CONECT H71 1 C71 CONECT H29 1 O29 CONECT H72 1 C72 CONECT H30 1 O30 CONECT H73 1 C73 CONECT H31 1 O31 CONECT H67 1 C67 CONECT H69 1 C69 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- HETNAM 2 BV4 (GALACTOPYRANOSYLOXY)-BENZOYLAMINO]-PROPYL}-PIPERAZIN- HETNAM 3 BV4 1-YL)-PROPYLAMINO-3,4-DIOXO-CYCLOBUTENYL]-AMINO- HETNAM 4 BV4 PROPOXY-ETHOXY-ETHOXY]-PROPYL-]AMINO-CARBONYLOXY)-2- HETNAM 5 BV4 AMINO-PROPANE FORMUL BV4 C79 H123 N15 O32 RESIDUE BVC 14 CONECT C1 3 C5 S2 H1 CONECT S2 2 C1 C3 CONECT C3 3 S2 C4 H3 CONECT C4 3 C3 C6 C5 CONECT C5 3 C1 C4 H5 CONECT C6 4 C4 N7 1H6 2H6 CONECT N7 3 C6 1HN7 2HN7 CONECT 1HN7 1 N7 CONECT 2HN7 1 N7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H3 1 C3 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* 1H5* 2H5* 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* 1H2* 2H2* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* *HO3 CONECT *HO5 1 O5* CONECT 1H5* 1 C5* CONECT 2H5* 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 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT *HO3 1 O3* END HET BVD 32 HETNAM BVD 5-BROMOVINYLDEOXYURIDINE FORMUL BVD C11 H13 N2 O5 BR1 RESIDUE BVF 16 CONECT C1 3 C2 N6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C8 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 N7 CONECT N6 2 C1 C5 CONECT N7 3 C5 1HN7 2HN7 CONECT C8 4 C3 1H8 2H8 3H8 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT H2 1 C2 CONECT H1 1 C1 CONECT 1HN7 1 N7 CONECT 2HN7 1 N7 CONECT H4 1 C4 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 1H6 2H6 CONECT C4 3 C6 N3 N5 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 1H6 1 C6 CONECT 2H6 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 BVP 37 CONECT O3* 2 H3* C3* CONECT C3* 4 O3* H1 C2* C4* CONECT C2* 4 C3* 1H2* 2H2* C1* CONECT C1* 4 C2* H1* O4* N1 CONECT O4* 2 C1* C4* CONECT C4* 4 C3* O4* H4* C5* CONECT C5* 4 C4* 1H5* 2H5* O5* 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 H6 C5 CONECT C5 3 C6 C5A C4 CONECT C5A 3 C5 H5A C5B CONECT C5B 3 C5A H5B BR CONECT BR 1 C5B CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 HN3 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT H3* 1 O3* CONECT H1 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 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 N2 O8 BR1 P1 RESIDUE BW2 53 CONECT O22 2 H22 C22 CONECT C22 3 O22 O23 C21 CONECT O23 1 C22 CONECT C21 4 C22 1H21 2H21 C20 CONECT C20 4 C21 1H20 2H20 C18 CONECT C18 4 C20 H18 N C19 CONECT N 3 C18 HN C17 CONECT C17 3 N O17 C11 CONECT O17 1 C17 CONECT C11 3 C17 C12 C16 CONECT C12 3 C11 H12 C13 CONECT C13 3 C12 H13 C14 CONECT C14 3 C13 C15 S10 CONECT C15 3 C14 H15 C16 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 HN9 C6 CONECT C6 3 N9 C5 C7 CONECT C5 3 C6 H5 C4A 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 1HN2 2HN2 CONECT N3 3 C2 HN3 C4 CONECT C4 3 C4A N3 O4 CONECT O4 1 C4 CONECT C8 3 C8A H8 C7 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 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 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 1HN2 1 N2 CONECT 2HN2 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) HETNAM 2 BW2 AMINO]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 1H7 2H7 CONECT C8 4 C7 N8 C9 H8 CONECT N8 3 C8 1H8 2H8 CONECT C9 3 C8 O91 O92 CONECT O91 1 C9 CONECT O92 2 C9 OH92 CONECT H3 1 N3 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT 1H8 1 N8 CONECT 2H8 1 N8 CONECT OH92 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- HETNAM 2 BWD 1-YL)-PROPIONIC ACID FORMUL BWD C7 H8 N3 O4 BR1 RESIDUE BWP 53 CONECT C22 4 O21 C23 2H22 1H22 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 1H24 2H24 CONECT N25 3 C24 C26 C27 CONECT C26 4 N25 1H26 2H26 3H26 CONECT C27 4 N25 1H27 2H27 3H27 CONECT O28 2 C23 H28 CONECT H23 1 C23 CONECT H2 1 C2 CONECT H14 1 N14 CONECT H7 1 N7 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H19 1 C19 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H28 1 O28 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H22 1 C22 CONECT 2H22 1 C22 END HET BWP 53 HETNAM BWP (2S)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO] HETNAM 2 BWP PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL FORMUL BWP C21 H24 N5 O2 BR1 RESIDUE BX3 64 CONECT N1 2 C2 HN1 CONECT C2 3 N1 N3 C4 CONECT N3 3 C2 1HN3 2HN3 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 1H14 2H14 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 1H27 2H27 CONECT N28 3 C29 C31 C34 CONECT C29 4 N28 C30 1H29 2H29 CONECT C30 4 C26 C29 1H30 2H30 CONECT C31 3 N28 N32 C33 CONECT N32 2 C31 HN3 CONECT C33 4 C31 1H33 2H33 3H33 CONECT C34 4 C27 N28 1H34 2H34 CONECT HN1 1 N1 CONECT 1HN3 1 N3 CONECT 2HN3 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 1H14 1 C14 CONECT 2H14 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 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT HN3 1 N32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 END HET BX3 64 HETSYN BX3 BX5633 HETNAM BX3 (+)-2-[4-[(-1-ACETIMIDOYL-4-PIPERIDINYL)OXY]-3-(7- HETNAM 2 BX3 AMIDINO-2-NAPHTHYL)PROPIONIC ACID FORMUL BX3 C27 H30 N4 O3 RESIDUE BYM 24 CONECT C1 3 C5 N2 O7 CONECT C3 3 N2 O6 S4 CONECT C8 3 O10 C9 C11 CONECT C9 3 C8 C13 O12 CONECT C11 3 C8 C15 H11 CONECT C13 3 C9 C16 H13 CONECT C14 4 O12 F17 F19 O10 CONECT C15 3 C11 C18 C16 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 HN2 1 N2 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H11 1 C11 END HET BYM 24 HETNAM BYM (5E)-5-[(2,2-DIFLUORO-1,3-BENZODIOXOL-5-YL)METHYLENE]- HETNAM 2 BYM 1,3-THIAZOLIDINE-2,4-DIONE FORMUL BYM C11 H5 N1 O4 F2 S1 RESIDUE BYP 53 CONECT C22 4 C23 1H22 2H22 O21 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 C18 H17 C16 CONECT C16 3 C17 C15 H16 CONECT C13 3 C8 C12 H13 CONECT C15 3 C16 N14 C20 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 1H24 2H24 CONECT N25 3 C24 C27 C26 CONECT C26 4 N25 1H26 2H26 3H26 CONECT C27 4 N25 1H27 2H27 3H27 CONECT O28 2 C23 H28 CONECT H2 1 C2 CONECT H14 1 N14 CONECT H7 1 N7 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H19 1 C19 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H28 1 O28 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 END HET BYP 53 HETNAM BYP (2R)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO] HETNAM 2 BYP PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL FORMUL BYP C21 H24 N5 O2 BR1 RESIDUE BYS 43 CONECT C1 4 C2 C5 C12 1HC1 CONECT C2 3 C1 O3 O4 CONECT O3 1 C2 CONECT O4 2 C2 1HXT CONECT C5 4 C1 C6 1HC5 2HC5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 1HC7 CONECT C8 3 C7 C9 1HC8 CONECT C9 3 C8 C10 1HC9 CONECT C10 3 C9 C11 1H10 CONECT C11 3 C6 C10 1H11 CONECT C12 4 C1 C13 C16 1H12 CONECT C13 3 C12 O14 O15 CONECT O14 1 C13 CONECT O15 2 C13 2HXT CONECT C16 4 C12 C17 1H16 2H16 CONECT C17 3 C16 C18 C25 CONECT C18 3 C17 C19 1H18 CONECT C19 3 C18 O20 C23 CONECT O20 2 C19 C21 CONECT C21 4 O20 O22 1H21 2H21 CONECT O22 2 C21 C23 CONECT C23 3 C19 O22 C24 CONECT C24 3 C23 C25 1H24 CONECT C25 3 C17 C24 1H25 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H24 1 C24 CONECT 1H25 1 C25 CONECT 1H18 1 C18 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H12 1 C12 CONECT 1HXT 1 O4 CONECT 1HC1 1 C1 CONECT 2HXT 1 O15 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 1HC7 1 C7 CONECT 1H11 1 C11 CONECT 1H10 1 C10 CONECT 1HC8 1 C8 CONECT 1HC9 1 C9 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 1H3 2H3 CONECT C9 3 C10 C11 C8 CONECT C10 3 C9 S2 S3 CONECT C11 4 C9 C12 N1 H11 CONECT C12 4 C11 N3 1H12 2H12 CONECT S1 4 N2 O3 O4 C7 CONECT C4 4 C3 O1 1H4 2H4 CONECT C5 4 C6 1H5 2H5 3H5 CONECT C6 4 C5 N1 1H6 2H6 CONECT S2 2 C10 C7 CONECT N2 3 S1 1HN2 2HN2 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 1H2 2H2 CONECT O1 2 C4 C1 CONECT C1 4 O1 1H1 2H1 3H1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H8 1 C8 CONECT HN1 1 N1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 END HET BZ1 44 HETNAM BZ1 (+)-4-ETHYLAMINO-3,4-DIHYDRO-2-(METHOXY)PROPYL-2H- HETNAM 2 BZ1 THIENO[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 1H4C 2H4C 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 1H4C 1 C4C CONECT 2H4C 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 H7A 1 C7A CONECT H6A 1 C6A 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 1HO1 CONECT O2 2 B 1HO2 CONECT C1 3 B C2 S CONECT C2 3 C1 C3 1HC2 CONECT C8 3 C3 C7 S CONECT C3 3 C2 C8 C4 CONECT C7 3 C8 C6 1HC7 CONECT S 2 C1 C8 CONECT C4 3 C3 C5 1HC4 CONECT C6 3 C7 C5 1HC6 CONECT C5 3 C4 C6 1HC5 CONECT 1HO1 1 O1 CONECT 1HO2 1 O2 CONECT 1HC2 1 C2 CONECT 1HC4 1 C4 CONECT 1HC5 1 C5 CONECT 1HC6 1 C6 CONECT 1HC7 1 C7 END HET BZB 19 HETNAM BZB BENZO[B]THIOPHENE-2-BORONIC ACID FORMUL BZB C8 H7 O2 B1 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 1HN1 2HN1 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 1H18 2H18 3H18 CONECT HN4 1 N4 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H2 1 C2 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 1H6 2H6 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 1H10 CONECT C11 3 C10 C12 1H11 CONECT C12 3 C11 C13 1H12 CONECT C13 3 C12 C14 1H13 CONECT C14 3 C9 C13 1H14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT 1H14 1 C14 CONECT 1H13 1 C13 CONECT 1H12 1 C12 CONECT 1H11 1 C11 CONECT 1H10 1 C10 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 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 2H8 1H8 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 2H8 1 C8 CONECT 1H8 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 17 CONECT C1 2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 1H2 2H2 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 1H2 1 C2 CONECT 2H2 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 17 HETNAM BZO CARBOBENZOXY GROUP FORMUL BZO C8 H7 O2 RESIDUE BZP 19 CONECT N1 3 C2 C6 C1 CONECT C1 3 N1 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 N1 C3 1H2 2H2 CONECT C3 4 C2 N4 1H3 2H3 CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C6 1H5 2H5 CONECT C6 4 N1 C5 1H6 2H6 CONECT HO2 1 O2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT HN4 1 N4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 END HET BZP 19 HETNAM BZP N1-CARBOXYPIPERAZINE FORMUL BZP C5 H10 N2 O2 RESIDUE BZQ 24 CONECT C1 3 H1 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 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 1H4C 2H4C 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 1H4C 1 C4C CONECT 2H4C 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 H7A 1 C7A CONECT H6A 1 C6A 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 1H2 2H2 CONECT CA 4 C2 C CB HA CONECT C 3 CA O3 O4 CONECT CB 4 CA CG 1HB 2HB 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 1H24 2H24 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 1H31 2H31 CONECT C17 4 C23 C27 1H17 2H17 CONECT C23 4 C17 C26 1H23 2H23 CONECT C26 4 C23 N2 1H26 2H26 CONECT N2 3 C31 C26 C27 CONECT C27 4 C17 N2 1H27 2H27 CONECT C22 4 N3 C30 1H22 2H22 CONECT N3 3 C22 C28 C34 CONECT C28 4 N3 C29 1H28 2H28 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 4 C22 C29 1H30 2H30 CONECT C34 4 C24 N3 1H34 2H34 CONECT O1 2 C1 HO1 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H21 1 C21 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HO1 1 O1 END HET BZT 73 HETNAM BZT 3-(3-BROMO-4-PYRROLIDIN-1-YLMETHYL-BENZYL)-2-[4- HETNAM 2 BZT PYRROLIDIN-1-YL-ETHOXY)-PHENYL]-BENZO[B]THIOPHEN-6-OL FORMUL BZT C32 H35 N2 O2 BR1 S1 RESIDUE BZU 44 CONECT C3 3 S1 C4 S2 CONECT C9 4 C10 N8 1H9 2H9 CONECT C10 4 C9 C5 N16 H10 CONECT C11 4 C12 N8 1H11 2H11 CONECT C12 4 C11 O13 1H12 2H12 CONECT C14 4 C15 O13 1H14 2H14 CONECT C15 4 C14 1H15 2H15 3H15 CONECT O1A 1 S1 CONECT O2A 1 S1 CONECT N21 3 S1 1HN1 2HN1 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 1H17 2H17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1HN1 1 N21 CONECT 2HN1 1 N21 CONECT H4 1 C4 CONECT HN6 1 N16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 END HET BZU 44 HETNAM BZU (4R)-2-(2-ETHOXYETHYL)-4-(ETHYLAMINO)-3,4-DIHYDRO-2H- HETNAM 2 BZU THIENO[3,2-E][1,2]THIAZINE-6-SULFONAMIDE 1,1-DIOXIDE FORMUL BZU C12 H21 N3 O5 S3 RESIDUE C 35 CONECT O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 2HO* 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 1H4 2H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H1* 1 C1* CONECT 1H4 1 N4 CONECT 2H4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3T 1 O3* END HET C 35 HETNAM C CYTIDINE-5'-MONOPHOSPHATE FORMUL C C9 H14 N3 O8 P1 RESIDUE C01 61 CONECT C1 3 C26 C6 C2 CONECT C2 3 C1 C3 O36 CONECT C3 3 C2 C4 C16 CONECT C4 3 C3 O8 C5 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 1H11 2H11 3H11 CONECT O15 1 C10 CONECT C16 4 C3 C17 1H16 2H16 CONECT C17 4 C16 C20 1H17 2H17 CONECT C20 4 C17 1H20 2H20 3H20 CONECT C26 4 C1 C27 1H26 2H26 CONECT C27 4 C26 C30 1H27 2H27 CONECT C30 4 C27 1H30 2H30 3H30 CONECT O36 2 C2 C37 CONECT C37 4 O36 C39 C38 H37 CONECT C38 3 C37 C44 C40 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 1H50 2H50 3H50 CONECT C54 4 C49 1H54 2H54 3H54 CONECT O60 1 C39 CONECT O61 1 C39 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H6 1 C6 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT H37 1 C37 CONECT H44 1 C44 CONECT H43 1 C43 CONECT H41 1 C41 CONECT H40 1 C40 CONECT H49 1 C49 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT 3H50 1 C50 CONECT 1H54 1 C54 CONECT 2H54 1 C54 CONECT 3H54 1 C54 END HET C01 61 HETSYN C01 ALPHA-ARYLOXYPHENYLACETIC ACID AGONIST HETNAM C01 (2S)-(4-ISOPROPYLPHENYL)[(2-METHYL-3-OXO-5,7-DIPROPYL- HETNAM 2 C01 2,3-DIHYDRO-1,2-BENZISOXAZOL-6-YL)OXY]ACETATE FORMUL C01 C25 H30 N1 O5 RESIDUE C02 51 CONECT N1 2 C2 HN1 CONECT C2 3 N1 N3 C4 CONECT N3 3 C2 1HN3 2HN3 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 1H10 2H10 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 1H16 2H16 3H16 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 NH21 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 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT NH21 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- HETNAM 2 C02 YLMETHYL)-BENZAMIDINE FORMUL C02 C22 H21 N5 O2 S1 RESIDUE C0R 55 CONECT C1 4 C2 C10 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C14 C9 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 O2 C12 H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C17 C14 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C19 4 C10 1H19 2H19 3H19 CONECT C20 3 C17 C21 O3 CONECT C21 4 C20 O4 1H21 2H21 CONECT O1 1 C3 CONECT O2 2 C11 HO2 CONECT O3 1 C20 CONECT O4 2 C21 HO4 CONECT HO4 1 O4 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H14 1 C14 CONECT H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H4 1 C4 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT H9 1 C9 CONECT H11 1 C11 CONECT HO2 1 O2 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 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 1H1C 2H1C 3H1C CONECT C2 4 C1 C3 1H2C 2H2C CONECT C3 4 C2 C4 1H3C 2H3C CONECT C4 4 C3 C5 1H4C 2H4C CONECT C5 4 C4 C6 1H5C 2H5C CONECT C6 4 C5 C7 1H6C 2H6C CONECT C7 4 C6 C8 1H7C 2H7C CONECT C8 4 C7 C9 1H8C 2H8C CONECT C9 4 C8 C10 1H9C 2H9C CONECT C10 4 C9 O11 1H10 2H10 CONECT O11 2 C10 C12 CONECT C12 4 O11 C13 1H12 2H12 CONECT C13 4 C12 O14 1H13 2H13 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 1H15 2H15 CONECT C16 4 C15 O17 1H16 2H16 CONECT O17 2 C16 C18 CONECT C18 4 O17 C19 1H18 2H18 CONECT C19 4 C18 O20 1H19 2H19 CONECT O20 2 C19 C21 CONECT C21 4 O20 C22 1H21 2H21 CONECT C22 4 C21 O23 1H22 2H22 CONECT O23 2 C22 C24 CONECT C24 4 O23 C25 1H24 2H24 CONECT C25 4 C24 O26 1H25 2H25 CONECT O26 2 C25 C27 CONECT C27 4 O26 C28 1H27 2H27 CONECT C28 4 C27 O29 1H28 2H28 CONECT O29 2 C28 H29 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 3H1C 1 C1 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 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 P C2 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT P 4 C1 O1P O2P HP CONECT O1P 1 P CONECT O2P 2 P CY1 CONECT CY1 4 O2P 1HY1 2HY1 CY2 CONECT CY2 4 CY1 1HY2 2HY2 CY3 CONECT CY3 4 CY2 1HY3 2HY3 CY4 CONECT CY4 4 CY3 1HY4 2HY4 3HY4 CONECT HP 1 P CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1HY1 1 CY1 CONECT 2HY1 1 CY1 CONECT 1HY2 1 CY2 CONECT 2HY2 1 CY2 CONECT 1HY3 1 CY3 CONECT 2HY3 1 CY3 CONECT 1HY4 1 CY4 CONECT 2HY4 1 CY4 CONECT 3HY4 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 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT CA2 3 N2 CB2 C2 CONECT CG1 4 CB1 1HG1 2HG1 3HG1 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 CB1 N1 HA1 CONECT N1 3 CA1 1HN1 2HN1 CONECT CB1 4 CG1 OG1 CA1 HB1 CONECT CA3 4 N3 C3 1HA3 2HA3 CONECT C3 3 CA3 O3 H3 CONECT O3 1 C3 CONECT CB2 4 CA2 CG2 1HB2 2HB2 CONECT CG2 3 CB2 CD2 CD1 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 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 3HG1 1 CG1 CONECT HB1 1 CB1 CONECT HG1 1 OG1 CONECT HA1 1 CA1 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HOH 1 OH CONECT HE1 1 CE1 CONECT HD1 1 CD1 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT H3 1 C3 END HET C12 40 HETSYN C12 PEPTIDE DERIVED CHROMOPHORE HETNAM C12 2-(1-AMINO-2-HYDROXYPROPYL)-4-(4-HYDROXYBENZYL)-1-(2- HETNAM 2 C12 OXOETHYL)-1H-IMIDAZOL-5-OLATE FORMUL C12 C15 H18 N3 O4 1- RESIDUE C14 44 CONECT C01 4 C02 1H01 2H01 3H01 CONECT C02 4 C01 C03 1H02 2H02 CONECT C03 4 C02 C04 1H03 2H03 CONECT C04 4 C03 C05 1H04 2H04 CONECT C05 4 C04 C06 1H05 2H05 CONECT C06 4 C05 C07 1H06 2H06 CONECT C07 4 C06 C08 1H07 2H07 CONECT C08 4 C07 C09 1H08 2H08 CONECT C09 4 C08 C10 1H09 2H09 CONECT C10 4 C09 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT 1H01 1 C01 CONECT 2H01 1 C01 CONECT 3H01 1 C01 CONECT 1H02 1 C02 CONECT 2H02 1 C02 CONECT 1H03 1 C03 CONECT 2H03 1 C03 CONECT 1H04 1 C04 CONECT 2H04 1 C04 CONECT 1H05 1 C05 CONECT 2H05 1 C05 CONECT 1H06 1 C06 CONECT 2H06 1 C06 CONECT 1H07 1 C07 CONECT 2H07 1 C07 CONECT 1H08 1 C08 CONECT 2H08 1 C08 CONECT 1H09 1 C09 CONECT 2H09 1 C09 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 END HET C14 44 HETNAM C14 TETRADECANE FORMUL C14 C14 H30 RESIDUE C15 60 CONECT C1 4 S1 C2 1H1C 2H1C CONECT C2 4 C1 C3 1H2C 2H2C CONECT C3 4 C2 N1 1H3C 2H3C CONECT C5 4 C6 1H5C 2H5C 3H5C CONECT C6 4 C5 C7 1H6C 2H6C CONECT C7 4 C6 C8 1H7C 2H7C CONECT C8 4 C7 C9 1H8C 2H8C CONECT N1 4 C3 C16 C1N C2N CONECT C1N 4 N1 1HCN 2HCN 3HCN CONECT C2N 4 N1 4HCN 5HCN 6HCN CONECT C9 4 C8 C10 1H9C 2H9C CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 N1 C15 1H16 2H16 CONECT S1 4 C1 O1S O2S O3S CONECT O1S 1 S1 CONECT O2S 1 S1 CONECT O3S 2 S1 H3S CONECT H3S 1 O3S CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT 3H5C 1 C5 CONECT 1HCN 1 C1N CONECT 2HCN 1 C1N CONECT 3HCN 1 C1N CONECT 4HCN 1 C2N CONECT 5HCN 1 C2N CONECT 6HCN 1 C2N END HET C15 60 HETNAM C15 N-DODECYL-N,N-DIMETHYL-3-AMMONIO-1-PROPANESULFONATE FORMUL C15 C17 H38 N1 O3 S1 RESIDUE C1A 46 CONECT C1 3 C4 H1 C2 CONECT C2 3 C1 C11 C3 CONECT C3 4 C2 1H3 2H3 3H3 CONECT C4 3 C1 C8 C5 CONECT C5 4 C4 1H5 2H5 S1 CONECT S1 2 C5 C6 CONECT C6 3 S1 N1 N2 CONECT N1 2 C6 HN1 CONECT N2 3 C6 HN2 C7 CONECT C7 3 N2 N3 N4 CONECT N3 2 C7 HN3 CONECT N4 3 C7 1HN4 2HN4 CONECT C8 3 C4 C10 C9 CONECT C9 4 C8 1H9 2H9 3H9 CONECT C10 3 C8 C11 H10 CONECT C11 3 C2 C10 C12 CONECT C12 4 C11 S2 1H12 2H12 CONECT S2 2 C12 C13 CONECT C13 3 S2 N5 N6 CONECT N5 2 C13 HN5 CONECT N6 3 C13 HN6 C14 CONECT C14 3 N6 N7 N8 CONECT N7 2 C14 HN7 CONECT N8 3 C14 1HN8 2HN8 CONECT HN5 1 N5 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H10 1 C10 CONECT H1 1 C1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT 1HN8 1 N8 CONECT 2HN8 1 N8 END HET C1A 46 HETSYN C1A 4-({[(E)-{[(E)-AMINO(IMINO)METHYL]AMINO}(IMINO)METHYL] HETSYN 2 C1A SULFANYL}METHYL)-2,5-DIMETHYLBENZYL N-[(E)- HETSYN 3 C1A AMINO(IMINO)METHYL]IMIDOTHIOCARBAMATE HETNAM C1A 1,4-BIS-{[N-(1-IMINO-1GUANIDINO-METHYL)] HETNAM 2 C1A SULFANYLMETHYL}-3,6-DIMETHYL-BENZENE FORMUL C1A C14 H22 N8 S2 RESIDUE C1B 63 CONECT C1 3 C6 C2 C7 CONECT C2 3 C1 H2 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N3 C5 CONECT C5 3 C4 N4 C6 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N1 N2 CONECT N1 2 C7 HN1 CONECT N2 3 C7 1HN2 2HN2 CONECT N3 2 C4 C8 CONECT N4 3 C5 C8 HN4 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C6' C2' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C31' C4' CONECT C31' 4 C3' C42' H31' C32' CONECT C32' 3C31' O33' O34' CONECT O33' 1C32' CONECT O34' 2C32' H34' CONECT C42' 4C31' C43' 1H42 2H42 CONECT C43' 3C42' O44' O45' CONECT O44' 2C43' H44' CONECT O45' 1C43' CONECT C4' 3 C3' H4' C5' CONECT C5' 3 C4' C6' C1'' CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' H6' CONECT C1'' 3 C5' C6'' C2'' CONECT C2'' 3C1'' C3'' O2'' CONECT C3'' 3C2'' C4'' H3'' CONECT C4'' 3C3'' C5'' H4'' CONECT C5'' 3C4'' C6'' C51 CONECT C51 4C5'' 1H51 2H51 N52 CONECT N52 3 C51 H52 C53 CONECT C53 3 N52 O54 N55 CONECT O54 1 C53 CONECT N55 3 C53 1H55 2H55 CONECT C6'' 3C1'' C5'' H6'' CONECT O2'' 2C2'' H2'' CONECT H44' 1O44' CONECT 1H42 1C42' CONECT 2H42 1C42' CONECT H31' 1C31' CONECT H34' 1O34' CONECT H4' 1 C4' CONECT H6' 1 O6' CONECT H2' 1 C2' CONECT HN4 1 N4 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H6'' 1C6'' CONECT H4'' 1C4'' CONECT H3'' 1C3'' CONECT H2'' 1O2'' CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT H52 1 N52 CONECT 1H55 1 N55 CONECT 2H55 1 N55 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 54 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 1H12 2H12 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 1H24 2H24 CONECT C25 4 C24 N28 1H25 2H25 CONECT N28 3 C25 C29 H28 CONECT C29 4 N28 C30 1H29 2H29 CONECT C30 3 C29 C33 C37 CONECT C33 3 C30 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C2 4 C37 1H2C 2H2C 3H2C CONECT C35 3 C34 N6 N29 CONECT C37 3 C30 C2 N29 CONECT O42 2 C19 H42 CONECT N6 3 C35 1H6N 2H6N CONECT CL43 1 C21 CONECT N29 2 C35 C37 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H15 1 N15 CONECT H42 1 O42 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H22 1 C22 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H28 1 N28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT H33 1 C33 CONECT H34 1 C34 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 3H2C 1 C2 CONECT 1H6N 1 N6 CONECT 2H6N 1 N6 END HET C1D 54 HETNAM C1D 1-(2-{[(6-AMINO-2-METHYLPYRIDIN-3-YL)METHYL]AMINO} HETNAM 2 C1D ETHYL)-6-CHLORO-3-[(2,2-DIFLUORO-2-PYRIDIN-2-YLETHYL) HETNAM 3 C1D AMINO]-1,4-DIHYDROPYRAZIN-2-OL FORMUL C1D C20 H23 N7 O1 CL1 F2 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 1H4C 2H4C CONECT C6 4 C1 1H6C 2H6C 3H6C CONECT O 2 C3 C40 CONECT C7 41H7C 2H7C 3H7C C12 CONECT C9 4 C4 2H9C C70 1H9C CONECT C11 41H11 2H11 C40 C12 CONECT C40 3 C1 O C11 CONECT C12 4 C7 C11 1H12 2H12 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 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 3H6C 1 C6 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 3H7C 1 C7 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 3CL1 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 H12 1 N12 CONECT H11 1 N11 END HET C1M 19 HETSYN C1M INHIBITOR OF THROMBIN HETNAM C1M 1-(4-CHLOROPHENYL)-2,3-DIHYDRO-1H-TETRAZOLE FORMUL C1M C7 H7 N4 CL1 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 1H7 2H7 CONECT O8 2 C7 C9 CONECT C9 3 O8 N11 O10 CONECT O10 1 C9 CONECT N11 3 C9 C12 H11 CONECT C12 4 N11 C17 C16 H12 CONECT C13 4 C14 C15 C17 H13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C13 1H15 2H15 3H15 CONECT C16 3 C12 O18 N19 CONECT C17 4 C12 C13 1H17 2H17 CONECT O18 1 C16 CONECT N19 3 C16 C20 H19 CONECT C20 4 N19 C21 C25 H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 C24 H22 CONECT C23 4 C22 1H23 2H23 3H23 CONECT C24 4 C22 1H24 2H24 3H24 CONECT C25 3 C20 O29 N26 CONECT N26 3 C25 C27 H26 CONECT C27 4 N26 C28 C30 H27 CONECT C28 4 C27 C33 1H28 2H28 CONECT O29 1 C25 CONECT C30 3 C27 C32 O31 CONECT O31 1 C30 CONECT C32 4 C30 F1 1H32 2H32 CONECT C33 3 C28 C39 C35 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 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H12 1 C12 CONECT H11 1 N11 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H19 1 N19 CONECT H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT H26 1 N26 CONECT H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H39 1 C39 CONECT H38 1 C38 CONECT H40 1 O40 CONECT H36 1 C36 CONECT H35 1 C35 CONECT 1H32 1 C32 CONECT 2H32 1 C32 END HET C1N 80 HETSYN C1N CBZ-LEU-LEU-TYR-CH2F HETNAM C1N N-[(BENZYLOXY)CARBONYL]LEUCYL-N~1~-[3-FLUORO-1-(4- HETNAM 2 C1N HYDROXYBENZYL)-2-OXOPROPYL]LEUCINAMIDE FORMUL C1N C30 H40 N3 O6 F1 RESIDUE C1O 2 CONECT CU4 1 O3 CONECT O3 1CU4 END HET C1O 2 HETNAM C1O CU-O LINKAGE FORMUL C1O O1 CU1 RESIDUE C1P 74 CONECT N1 3 HN1 C15 C2 CONECT C15 3 N1 O16 N9 CONECT O16 1 C15 CONECT N9 3 C15 C14 C10 CONECT C14 4 N9 1H14 2H14 C13 CONECT C13 4 C14 1H13 2H13 O12 CONECT O12 2 C13 C11 CONECT C11 4 O12 1H11 2H11 C10 CONECT C10 4 N9 C11 1H10 2H10 CONECT C2 4 N1 H2 C3 C5 CONECT C3 3 C2 O4 N28 CONECT O4 1 C3 CONECT N28 3 C3 H28 C19 CONECT C19 4 N28 H19 C18 C20 CONECT C18 3 C19 H18 C17 CONECT C17 3 C18 H17 S33 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 H36 C37 CONECT C37 3 C36 H37 C29 CONECT C29 3 C37 H29 C30 CONECT C30 3 C29 H30 C31 CONECT C31 3 C32 C30 H31 CONECT C20 4 C19 1H20 2H20 C21 CONECT C21 4 C20 1H21 2H21 C22 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 H23 C24 CONECT C24 3 C23 H24 C25 CONECT C25 3 C24 H25 C26 CONECT C26 3 C25 H26 C27 CONECT C27 3 C22 C26 H27 CONECT C5 4 C2 1H5 2H5 C6 CONECT C6 4 C5 H6 C7 C8 CONECT C7 4 C6 1H7 2H7 3H7 CONECT C8 4 C6 1H8 2H8 3H8 CONECT HN1 1 N1 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 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 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 END HET C1P 74 HETSYN C1P MORPHOLINE-4-CARBOXYLIC ACID (1-(3-BENZENESULFONYL-1- HETSYN 2 C1P PHENETHYLALLYLCARBAMOYL)-3-METHYLBUTYL)-AMIDE HETNAM C1P N~2~-(MORPHOLIN-4-YLCARBONYL)-N~1~-[(1S,2E)-1-(2- HETNAM 2 C1P PHENYLETHYL)-3-(PHENYLSULFONYL)PROP-2-ENYL]-D- HETNAM 3 C1P LEUCINAMIDE FORMUL C1P C28 H37 N3 O5 S1 RESIDUE C1R 28 CONECT C1 4 C2 N6 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 C7 H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 N6 1H5 2H5 CONECT N6 3 C1 C5 HN6 CONECT C7 4 C3 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT O12 1 C10 CONECT C10 3 C9 O12 H10 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT HN6 1 N6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 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 1H10 2H10 CONECT C9 4 C10 C8 1H9C 2H9C CONECT C8 4 C9 C7 C3 H8 CONECT C7 4 C8 S6 1H7C 2H7C CONECT C5 4 C4 S6 1H5C 2H5C CONECT C3 4 C8 C2 C4 HA CONECT C2 4 C3 C1 1H2C 2H2C 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 1HEC 2HEC CONECT CD 4 CE CG 1HDC 2HDC CONECT CG 4 CD CB 1HGC 2HGC CONECT CB 4 CG CA 1HBC 2HBC CONECT CA 4 CB N C HB CONECT N 3 CA 1HN 2HN 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 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT H8 1 C8 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT HA 1 C3 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT H2 1 O2 CONECT 1HEC 1 CE CONECT 2HEC 1 CE CONECT 1HDC 1 CD CONECT 2HDC 1 CD CONECT 1HGC 1 CG CONECT 2HGC 1 CG CONECT 1HBC 1 CB CONECT 2HBC 1 CB CONECT HB 1 CA CONECT 1HN 1 N CONECT 2HN 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) HETNAM 2 C1X DIHYDRO-2H-THIOPYRAN-3(4H)-YLIDENE]-L-LYSINE FORMUL C1X C16 H26 N2 O6 S1 RESIDUE C20 92 CONECT C1 4 C2 1H1 2H1 3H1 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 1H7 2H7 3H7 CONECT C8 4 C6 1H8 2H8 3H8 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 1H13 2H13 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 1H22 2H22 CONECT N23 3 C22 C24 N31 CONECT C24 4 N23 C25 1H24 2H24 CONECT C25 4 C24 C26 C30 H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 4 C25 C29 1H30 2H30 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 1H37 2H37 3H37 CONECT C38 4 C36 1H38 2H38 3H38 CONECT C39 3 N35 O40 C41 CONECT O40 1 C39 CONECT C41 4 C39 1H41 2H41 3H41 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT HN1 1 N11 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 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 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT HN3 1 N31 CONECT H34 1 C34 CONECT HN5 1 N35 CONECT H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 1 C38 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 END HET C20 92 HETSYN C20 CGP 53820 HETNAM C20 ACETYL-NH-VAL-CYCLOHEXYL-CH2[NCH2CHOH]CH2-BENZYL-VAL- HETNAM 2 C20 NH-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 NH10 CONECT C11 4 N10 C12 1H11 2H11 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 1H29 2H29 CONECT C30 4 C29 C31 1H30 2H30 CONECT C31 3 C30 O32 O33 CONECT O32 1 C31 CONECT O33 2 C31 C34 CONECT C34 4 O33 C35 1H34 2H34 CONECT C35 4 C34 1H35 2H35 3H35 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 1H17 2H17 3H17 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 1HN8 2HN8 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT 1HN8 1 N8 CONECT 2HN8 1 N8 CONECT HN9 1 N9 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT NH10 1 N10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 END HET C24 66 HETNAM C24 3-({2-[(4-CARBAMIMIDOYL-PHENYLAMINO)-METHYL]-3-METHYL- HETNAM 2 C24 3H-BENZOIMIDAZOLE-5-CARBONYL}-PYRIDIN-2-YL-AMINO)- HETNAM 3 C24 PROPIONIC ACID ETHYL ESTER FORMUL C24 C27 H29 N7 O3 RESIDUE C25 35 CONECT O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* O3* C2* H3* CONECT O3* 2 C3* 3HO* CONECT C2* 4 C3* O2* C1* H2* CONECT O2* 2 C2* 2HO* 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 1H4 2H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H1* 1 C1* CONECT 1H4 1 N4 CONECT 2H4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 3HO* 1 O3* 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 1H1C 2H1C CONECT C2 4 C1 C7 C3 H2 CONECT C7 4 C2 C8 1H7C 2H7C CONECT C8 4 C7 1H8C 2H8C 3H8C CONECT C3 4 C2 C4 1H3C 2H3C CONECT C4 4 C3 C5 1H4C 2H4C CONECT C5 4 C4 C6 1H5C 2H5C CONECT C6 4 C5 1H6C 2H6C 3H6C CONECT H3 1 O3 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT H2 1 C2 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 3H8C 1 C8 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 3H6C 1 C6 END HET C26 31 HETNAM C26 (2R)-2-ETHYL-1-HEXANESULFONIC ACID FORMUL C26 C8 H18 O4 S1 RESIDUE C28 58 CONECT C2 3 F7 C3 C1 CONECT C4 3 C3 C5 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 C10 N9 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 O17 N16 CONECT C13 4 C11 S14 1H13 2H13 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 1H19 2H19 CONECT C20 4 C18 C19 1H20 2H20 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 1H26 2H26 CONECT C27 4 C26 O28 1H27 2H27 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 1H29 2H29 CONECT C30 4 N15 C29 1H30 2H30 CONECT N32 3 C31 1H32 2H32 CONECT C31 4 C18 N32 1H31 2H31 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 1H13 1 C13 CONECT 2H13 1 C13 CONECT HN16 1 N16 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H32 1 N32 CONECT 2H32 1 N32 CONECT 1H31 1 C31 CONECT 2H31 1 C31 END HET C28 58 HETNAM C28 N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(MORPHOLIN-4- HETNAM 2 C28 YLSULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4- HETNAM 3 C28 FLUOROPHENYL)ETHYL]-L-ALANINAMIDE FORMUL C28 C19 H26 N4 O4 F4 S1 RESIDUE C2A 17 CONECT N 3 C 1HN 2HN CONECT C 4 N C1 1HC 2HC 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 1HN 1 N CONECT 2HN 1 N CONECT 1HC 1 C CONECT 2HC 1 C CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H4 1 C4 END HET C2A 17 HETSYN C2A INHIBITOR OF THROMBIN HETNAM C2A 1-(3-CHLOROPHENYL)METHANAMINE FORMUL C2A C7 H8 N1 CL1 RESIDUE C2C 3 CONECT CU2 1CL CONECT CL 2CU2 CU3 CONECT CU3 1CL END HET C2C 3 HETNAM C2C CU-CL-CU LINKAGE FORMUL C2C CL1 CU2 3+ RESIDUE C2D 53 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 3CL2 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 1H13 2H13 CONECT N14 3 C13 C15 H14 CONECT C15 4 N14 C16 1H15 2H15 CONECT C16 4 C15 N18 1H16 2H16 CONECT C17 3CL3 N18 C19 CONECT N18 3 C16 C17 C20 CONECT C19 3 C17 N21 H19 CONECT C20 3 O1 N18 C22 CONECT N21 2 C19 C22 CONECT C22 3 C20 N21 N23 CONECT N23 3 C22 C24 H23 CONECT C24 4 N23 C25 1H24 2H24 CONECT C25 4 C24 C27 1H25 2H25 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 H1 1 O1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H11 1 C11 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H14 1 N14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H19 1 C19 CONECT H23 1 N23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 END HET C2D 53 HETNAM C2D 6-CHLORO-1-(2-{[(5-CHLORO-1-BENZOTHIEN-3-YL)METHYL] HETNAM 2 C2D AMINO}ETHYL)-3-[(2-PYRIDIN-2-YLETHYL)AMINO]-1,4- HETNAM 3 C2D DIHYDROPYRAZIN-2-OL FORMUL C2D C22 H22 N5 O1 CL2 S1 RESIDUE C2F 58 CONECT N1 2 C2 C8A CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 1HN2 2HN2 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 1H7 2H7 CONECT N8 3 C7 C8A HN8 CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 1H9 2H9 CONECT N10 3 C9 C15 HN1 CONECT C11 4 N5 1H11 2H11 3H11 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 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD 2HOE CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT 1HN2 1 NA2 CONECT 2HN2 1 NA2 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT HN8 1 N8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT HN1 1 N10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 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 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 2HOE 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 1HN4 2HN4 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* 1HC5 2HC5 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 1H1G 2H1G CONECT C2G 4 C1G O2G C3G H2G CONECT O2G 2 C2G HOG CONECT C3G 4 O3B C2G 1H3G 2H3G CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC1 1 C1* CONECT HC2 1 C2* CONECT HC3 1 C3* CONECT HC4 1 C4* CONECT HO2 1 O2* CONECT HO3 1 O3* CONECT 1HC5 1 C5* CONECT 2HC5 1 C5* CONECT H2A 1 O2A CONECT H2B 1 O2B CONECT 1H3G 1 C3G CONECT 2H3G 1 C3G CONECT H2G 1 C2G CONECT HOG 1 O2G CONECT 1H1G 1 C1G CONECT 2H1G 1 C1G CONECT H1G 1 O1G 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 O3P 2 P 3HOP CONECT P 4 O3P O5* O1P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* H4* C3* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* H3* O3* CONECT O3* 2 C3* CA* CONECT C2* 4 C3* O2* H2* C1* CONECT O2* 2 C2* 2HO* CONECT C1* 4 O4* C2* H1* N1 CONECT N1 3 C1* C6 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT N4 3 C4 1H4 2H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 H6 CONECT CA* 4 O3* 1HA* 2HA* CB* CONECT CB* 4 CA* 1HB* 2HB* OC* CONECT OC* 2 CB* CD* CONECT CD* 4 OC* 1HD* 2HD* 3HD* CONECT C7 4 C5 1H7 2H7 3H7 CONECT 2HO* 1 O2* CONECT H2* 1 C2* CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT H3* 1 C3* CONECT H6 1 C6 CONECT 1H4 1 N4 CONECT 2H4 1 N4 CONECT 1HA* 1 CA* CONECT 2HA* 1 CA* CONECT 1HB* 1 CB* CONECT 2HB* 1 CB* CONECT 1HD* 1 CD* CONECT 2HD* 1 CD* CONECT 3HD* 1 CD* CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 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 C5 C2 CONECT C2 3 N1 N3 N2 CONECT N2 2 C2 C3 CONECT C3 3 N2 N4 C4 CONECT C4 3 C3 C5 C6 CONECT C5 3 N1 C4 C12 CONECT C6 3 C4 C11 C7 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 1HN3 2HN3 CONECT N4 3 C3 1HN4 2HN4 CONECT C12 4 C5 1H12 2H12 3H12 CONECT CL1 1 C9 CONECT CL2 1 C8 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H7 1 C7 END HET C2M 27 HETSYN C2M METOPRINE, METHODICHLOROPHEN HETNAM C2M 5-(3,4-DICHLOROPHENYL)-6-METHYLPYRIMIDINE-2,4-DIAMINE FORMUL C2M C11 H10 N4 CL2 RESIDUE C2N 13 CONECT CL 1 CB CONECT CB 4CL CA 1HB 2HB CONECT CA 4 CB N HA C CONECT C 3 CA O1 O CONECT O1 1 C CONECT O 1 C CONECT N 4 CA 1HN 2HN 3HN CONECT 1HN 1 N CONECT 2HN 1 N CONECT 3HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB END HET C2N 13 HETSYN C2N 3-CHLOROALANINATE HETNAM C2N B-CHLORO-D-ALANINE FORMUL C2N C3 H6 N1 O2 CL1 RESIDUE C2O 3 CONECT CU2 1 O1 CONECT CU3 1 O1 CONECT O1 2CU2 CU3 END HET C2O 3 HETNAM C2O CU-O-CU LINKAGE FORMUL C2O O1 CU2 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 1HN4 2HN4 CONECT C1* 4 N1 C2* O4* H1* CONECT C2* 4 C1* C3* O2* 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* 1H5* 2H5* CONECT O5* 2 C5* *HO5 CONECT P 4 O2* O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT *HO5 1 O5* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P END HET C2P 35 HETNAM C2P CYTIDINE-2'-MONOPHOSPHATE FORMUL C2P C9 H14 N3 O8 P1 RESIDUE C2R 36 CONECT PA 4 O5* O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA H3A CONECT O5* 2 PA C5* CONECT C2* 4 C3* C1* O2* H2* CONECT O2* 2 C2* H3 CONECT C3* 4 C2* C4* O3* H3* CONECT O3* 2 C3* H1 CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C3* C5* O4* H4* CONECT O4* 2 C4* C1* CONECT C1* 4 C2* O4* N1 H1* CONECT N1 3 C1* C2 C5 CONECT C5 3 N1 N5 C4 CONECT C4 3 C5 N3 C6 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 H2 CONECT N5 3 C5 1HN5 2HN5 CONECT C6 3 C4 O7 O8 CONECT O7 2 C6 HO7 CONECT O8 1 C6 CONECT 1HN5 1 N5 CONECT 2HN5 1 N5 CONECT H2 1 C2 CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H2A 1 O2A CONECT H3A 1 O3A CONECT H3* 1 C3* CONECT H1 1 O3* CONECT H2* 1 C2* CONECT H3 1 O2* 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- HETNAM 2 C2R IMIDAZOLE-4-CARBOXYLIC ACID FORMUL C2R C9 H14 N3 O9 P1 RESIDUE C2S 35 CONECT O3P 2 P 3HOP CONECT P 4 O3P S1P S2P O5* CONECT S1P 1 P CONECT S2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 2HO* 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 1H4 2H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT 3HOP 1 O3P CONECT 2HOP 1 S2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H1* 1 C1* CONECT 1H4 1 N4 CONECT 2H4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3T 1 O3* END HET C2S 35 HETNAM C2S CYTIDINE-5'-DITHIOPHOSPHORATE FORMUL C2S C9 H14 N3 O6 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* 1H5* 2H5* 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 1H4N 2H4N CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT CA* 4 O2* CB* 1HA* 2HA* CONECT CB* 4 CA* CC 1HB* 2HB* CONECT CC 4 CB* ND* 1HCC 2HCC CONECT ND* 3 CC 1HD* 2HD* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H1* 1 C1* CONECT HA 1 O3* CONECT H2* 1 C2* CONECT 1HA* 1 CA* CONECT 2HA* 1 CA* CONECT H6 1 C6 CONECT 1H4N 1 N4 CONECT 2H4N 1 N4 CONECT H5 1 C5 CONECT 1HB* 1 CB* CONECT 2HB* 1 CB* CONECT 1HCC 1 CC CONECT 2HCC 1 CC CONECT 1HD* 1 ND* CONECT 2HD* 1 ND* CONECT H1P 1 O1P CONECT H3P 1 O3P 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 H3P 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* 1H5* 2H5* 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* 1H2* 2H2* 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 1H4N 2H4N CONECT C5 3 C4 C6 BR CONECT C6 3 N1 C5 H6 CONECT BR 1 C5 CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H1* 1 C1* CONECT HA 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H6 1 C6 CONECT 1H4N 1 N4 CONECT 2H4N 1 N4 CONECT H2P 1 O2P CONECT H3P 1 O3P END HET C32 34 HETNAM C32 5-BROMO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE FORMUL C32 C9 H13 N3 O7 BR1 P1 RESIDUE C33 83 CONECT C5 3 C10 C6 C4 CONECT C10 3 C5 C1 C19 CONECT C1 4 C10 O1 H1 C2 CONECT C2 4 C1 C3 H2 C28 CONECT C3 4 C2 C4 H3 O3 CONECT C4 4 C5 C3 1H4 2H4 CONECT C6 3 C5 H6 C7 CONECT C7 3 C6 H7 C8 CONECT C8 3 C7 C9 C14 CONECT C14 4 C8 C13 H14 C15 CONECT C13 4 C14 C12 C18 C17 CONECT C12 4 C13 C11 1H12 2H12 CONECT C11 4 C12 C9 1H11 2H11 CONECT C9 4 C8 C11 1H9 2H9 CONECT C15 4 C14 1H15 2H15 C16 CONECT C16 4 C15 1H16 2H16 C17 CONECT C17 4 C13 C16 H17 C20 CONECT C19 3 C10 1H19 2H19 CONECT O3 2 C3 HO3 CONECT O1 2 C1 HO1 CONECT C20 4 C17 H20 C21 C22 CONECT C22 4 C20 1H22 2H22 C23 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C23 4 C22 1H23 2H23 C24 CONECT C24 4 C23 1H24 2H24 C25 CONECT C25 4 C24 O25 C27 C26 CONECT O25 2 C25 H25 CONECT C27 4 C25 1H27 2H27 3H27 CONECT C26 4 C25 1H26 2H26 3H26 CONECT C28 4 C2 1H28 2H28 C29 CONECT C29 4 C28 1H29 2H29 C30 CONECT C30 4 C29 1H30 2H30 3H30 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H6 1 C6 CONECT H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H25 1 O25 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 END HET C33 83 HETSYN C33 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2- HETSYN 2 C33 PROPYL-,(1A,2A,3B,5Z,7E) HETNAM C33 2ALPHA-PROPYL-1ALPHA,25-DIHYDROXYVITAMIN D3 FORMUL C33 C30 H50 O3 RESIDUE C34 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* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* C2* N1 H1* CONECT N1 3 C1* C2 C6 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 1H7C 2H7C 3H7C CONECT C5 3 C6 C4 H5 CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* HA CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H1* 1 C1* CONECT HA 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H6 1 C6 CONECT H4 1 N4 CONECT H5 1 C5 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 3H7C 1 C7 CONECT H2P 1 O2P CONECT H3P 1 O3P END HET C34 37 HETNAM C34 N4-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE FORMUL C34 C10 H16 N3 O7 P1 RESIDUE C36 38 CONECT OXT 2 C HXT CONECT O3P 2 H3P 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* 1H5* 2H5* 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* 1H2* 2H2* 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 4 N3 N4 C5 C CONECT N4 3 C4 1H4N 2H4N CONECT C5 4 C4 C6 F C CONECT C6 3 N1 C5 H6 CONECT F 2 C5 C CONECT C 4 OXT C4 C5 F CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H1* 1 C1* CONECT HA 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H6 1 C6 CONECT H3 1 N3 CONECT 1H4N 1 N4 CONECT 2H4N 1 N4 CONECT HXT 1 OXT CONECT H2P 1 O2P CONECT H3P 1 O3P END HET C36 38 HETNAM C36 5-METHYL-5-FLUORO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE FORMUL C36 C10 H15 N3 O8 F1 P1 RESIDUE C37 34 CONECT O3P 2 H3P 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* 1H5* 2H5* 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* 1H2* 2H2* 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 1H4N 2H4N CONECT C5 3 C4 C6 F CONECT C6 3 N1 C5 H6 CONECT F 1 C5 CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H1* 1 C1* CONECT HA 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H6 1 C6 CONECT 1H4N 1 N4 CONECT 2H4N 1 N4 CONECT H2P 1 O2P CONECT H3P 1 O3P END HET C37 34 HETNAM C37 5-FLUORO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE FORMUL C37 C9 H13 N3 O7 F1 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* 1H5* 2H5* 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* 1H2* 2H2* 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 1H4N 2H4N CONECT C5 3 C4 C6 I CONECT C6 3 N1 C5 H6 CONECT I 1 C5 CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H1* 1 C1* CONECT HA 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT 1H4N 1 N4 CONECT 2H4N 1 N4 CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT H6 1 C6 END HET C38 34 HETNAM C38 5-IODO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE FORMUL C38 C9 H13 N3 O7 I1 P1 RESIDUE C3A 76 CONECT C2 3 C1 C3 H2 CONECT C5 3 O4 O6 N7 CONECT C1 3 C2 1H1 2H1 CONECT C3 4 C2 O4 1H3 2H3 CONECT O4 2 C5 C3 CONECT O6 1 C5 CONECT C8 4 N7 C9 C16 H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT N7 3 C5 C8 HN7 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 C15 H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 N14 1H13 2H13 CONECT N14 3 C13 C15 H14 CONECT C15 4 C11 N14 1H15 2H15 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 1H22 2H22 CONECT C23 3 C22 C28 C24 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 C40 C33 H32 CONECT C33 4 C32 C34 1H33 2H33 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 1H40 2H40 CONECT N41 2 C18 C21 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H14 1 N14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H31 1 N31 CONECT H32 1 C32 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 CONECT 1H33 1 C33 CONECT 2H33 1 C33 END HET C3A 76 HETNAM C3A ALLYL {(1S)-1-[(5-{4-[(2,3-DIHYDRO-1H-INDEN-2-YLAMINO) HETNAM 2 C3A CARBONYL]BENZYL}-1,2,4-OXADIAZOL-3-YL)CARBONYL]-3- HETNAM 3 C3A PYRROLIDIN-3-YLPROPYL}CARBAMATE FORMUL C3A C31 H35 N5 O5 RESIDUE C3M 48 CONECT N1 3 C2 1H1N 2H1N CONECT C2 4 N1 C3 C10 H2 CONECT C3 4 C2 C4 1H3C 2H3C 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 1H12 2H12 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 H18 C19 CONECT C19 3 C18 H19 C20 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 H21 C22 CONECT C22 3 C21 H22 C23 CONECT C23 3 C22 H23 C24 CONECT C24 3 C23 H24 C25 CONECT C25 3 C20 C24 C26 CONECT C26 3 C17 C25 H26 CONECT 1H1N 1 N1 CONECT 2H1N 1 N1 CONECT H2 1 C2 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT H10 1 C10 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 O11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 N13 CONECT H18 1 C18 CONECT H26 1 C26 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 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 C10 C6 C4 CONECT C4 4 C5 1H4 2H4 C3 CONECT C3 4 C4 H3 O2 C2 CONECT C2 4 C3 C1 H2 O28 CONECT C1 4 C2 O1 H1 C10 CONECT C10 3 C5 C1 C19 CONECT C6 3 C5 H6 C7 CONECT C7 3 C6 H7 C8 CONECT C8 3 C7 C9 C14 CONECT C14 4 C8 C13 H14 C15 CONECT C13 4 C14 C12 C18 C17 CONECT C12 4 C13 C11 1H12 2H12 CONECT C11 4 C12 C9 1H11 2H11 CONECT C9 4 C8 C11 1H9 2H9 CONECT C15 4 C14 1H15 2H15 C16 CONECT C16 4 C15 1H16 2H16 C17 CONECT C17 4 C13 C16 H17 C20 CONECT C19 3 C10 1H19 2H19 CONECT O2 2 C3 HO2 CONECT O1 2 C1 HO1 CONECT C20 4 C17 H20 C21 C22 CONECT C22 4 C20 1H22 2H22 C23 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C23 4 C22 1H23 2H23 C24 CONECT C24 4 C23 1H24 2H24 C25 CONECT C25 4 C24 O25 C27 C26 CONECT O25 2 C25 H25 CONECT C27 4 C25 1H27 2H27 3H27 CONECT C26 4 C25 1H26 2H26 3H26 CONECT O28 2 C2 C29 CONECT C29 4 O28 1H29 2H29 C30 CONECT C30 4 C29 1H30 2H30 C31 CONECT C31 4 C30 1H31 2H31 3H31 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H6 1 C6 CONECT H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H25 1 O25 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H3 1 C3 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 END HET C3O 84 HETSYN C3O 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2- HETSYN 2 C3O PROPOXY-,(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 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 C5* *HO5 CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* O4* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 P C3* CONECT C2* 4 C3* C1* O2* 1H2* 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 1HN4 2HN4 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT *HO5 1 O5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT *HO2 1 O2* CONECT H1* 1 C1* CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET C3P 35 HETNAM C3P CYTIDINE-3'-MONOPHOSPHATE FORMUL C3P C9 H14 N3 O8 P1 RESIDUE C3S 78 CONECT C65 4 C63 1H65 2H65 3H65 CONECT C63 4 C65 C60 H63 C69 CONECT C69 4 C63 1H69 2H69 3H69 CONECT C60 4 C63 C57 1H60 2H60 CONECT C57 4 C60 C54 1H57 2H57 CONECT C54 4 C57 C48 1H54 2H54 CONECT C48 4 C54 C38 H48 C50 CONECT C50 4 C48 1H50 2H50 3H50 CONECT C38 4 C48 C29 H38 C35 CONECT C35 4 C38 1H35 2H35 C32 CONECT C29 4 C38 C26 C40 C30 CONECT C26 4 C29 C23 1H26 2H26 CONECT C40 4 C29 1H40 2H40 3H40 CONECT C30 4 C29 C32 C18 H30 CONECT C32 4 C35 C30 1H32 2H32 CONECT C18 4 C30 C15 H18 C20 CONECT C15 4 C18 C13 1H15 2H15 CONECT C20 4 C18 H20 C23 C22 CONECT C23 4 C26 C20 1H23 2H23 CONECT C22 4 C20 C12 C44 C1 CONECT C44 4 C22 1H44 2H44 3H44 CONECT C12 3 C22 C9 C13 CONECT C9 4 C12 C7 1H9 2H9 CONECT C13 3 C15 C12 H13 CONECT C1 4 C22 1H1 2H1 C4 CONECT C4 4 C1 C7 1H4 2H4 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 HO3 1 O3 CONECT H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H18 1 C18 CONECT H20 1 C20 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 1 C40 CONECT H38 1 C38 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H30 1 C30 CONECT H48 1 C48 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT 3H50 1 C50 CONECT 1H54 1 C54 CONECT 2H54 1 C54 CONECT 1H57 1 C57 CONECT 2H57 1 C57 CONECT 1H60 1 C60 CONECT 2H60 1 C60 CONECT H63 1 C63 CONECT 1H65 1 C65 CONECT 2H65 1 C65 CONECT 3H65 1 C65 CONECT 1H69 1 C69 CONECT 2H69 1 C69 CONECT 3H69 1 C69 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H4 1 C4 CONECT 2H4 1 C4 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 1H5 2H5 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' 1H1' 2H1' CONECT C2' 4 C1' C3' O' H2' CONECT C3' 4 C2' O' 1H3' 2H3' CONECT O' 2 C2' C3' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT H2' 1 C2' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' END HET C3X 28 HETNAM C3X 2,3-EPOXYPROPYL-BETA-D-XYLOSIDE FORMUL C3X C8 H14 O6 RESIDUE C42 35 CONECT N1 3 C1* C2 C6 CONECT C2 3 N1 O2 N3 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 1H4N 2H4N CONECT C1* 4 N1 O4* C2* H1* CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C3* 4 C2* C4* N H3* CONECT C4* 4 C3* C5* O4* H4* CONECT O4* 2 C1* C4* CONECT C5* 4 C4* O5* 1H5* 2H5* 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* 1HN 2HN CONECT H1P 1 O1P CONECT H3P 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT 1HN 1 N CONECT 2HN 1 N CONECT H6 1 C6 CONECT 1H4N 1 N4 CONECT 2H4N 1 N4 CONECT H5 1 C5 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 O3P O2P 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* 1H5* 2H5* 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 1H4N 2H4N CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT CA* 4 O2* CB* 1HA* 2HA* CONECT CB* 4 CA* OC* 1HB* 2HB* CONECT CD* 4 OC* 1HD* 2HD* 3HD* CONECT OC* 2 CB* CD* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H1* 1 C1* CONECT HA 1 O3* CONECT H2* 1 C2* CONECT 1HA* 1 CA* CONECT 2HA* 1 CA* CONECT H6 1 C6 CONECT 1H4N 1 N4 CONECT 2H4N 1 N4 CONECT H5 1 C5 CONECT 1HB* 1 CB* CONECT 2HB* 1 CB* CONECT 1HD* 1 CD* CONECT 2HD* 1 CD* CONECT 3HD* 1 CD* CONECT H2P 1 O2P CONECT H1P 1 O1P 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 C1* C2 C6 CONECT C2 3 N1 O2 N3 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 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 O4* C2* H1* CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT CM2 4 O 1HM2 2HM2 3HM2 CONECT C3* 4 C2* C4* O3* H3* CONECT C4* 4 C3* C5* O4* H4* CONECT O4* 2 C1* C4* CONECT O3* 2 C3* HA CONECT C5* 4 C4* O5* 1H5* 2H5* 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H1* 1 C1* CONECT HA 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H6 1 C6 CONECT H4 1 N4 CONECT H5 1 C5 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 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* 1H5* 2H5* 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* 1H2* 2H2* 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 1HM5 2HM5 CONECT O4 2 N4 C7 CONECT C7 4 CM5 O4 1H7C 2H7C CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H1* 1 C1* CONECT HA 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H6 1 C6 CONECT H4 1 N4 CONECT 1HM5 1 CM5 CONECT 2HM5 1 CM5 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT H1P 1 O1P CONECT H3P 1 O3P END HET C46 39 HETNAM C46 6H,8H-3,4-DIHYDROPYRIMIDO[4,5-C][1,2]OXAZIN-7- HETNAM 2 C46 0NE(CYTIDINE)-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 1H10 2H10 CONECT C11 3 O2 C10 C12 CONECT C12 3 O3 N5 C11 CONECT C13 4 N5 C14 C21 H13 CONECT C14 4 C13 C15 1H14 2H14 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 1H22 2H22 3H22 CONECT C23 4 N6 1H23 2H23 3H23 CONECT C24 4 N7 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 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 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H13 1 C13 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 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- HETNAM 2 C48 PYRIDIN-2-YL-ETHYL)-SUCCINAMIDE FORMUL C48 C22 H26 N4 O4 RESIDUE C49 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* 1H5* 2H5* 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* 1H2* 2H2* 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 1 C4 CONECT C5 4 C4 C6 F CM5 CONECT C6 3 N1 C5 SG CONECT CM5 4 C5 1HM5 2HM5 3HM5 CONECT F 1 C5 CONECT SG 1 C6 CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H1* 1 C1* CONECT HA 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3 1 N3 CONECT 1HM5 1 CM5 CONECT 2HM5 1 CM5 CONECT 3HM5 1 CM5 CONECT H2P 1 O2P CONECT H3P 1 O3P END HET C49 37 HETNAM C49 4-THIO,5-FLUORO,5-METHYL-2'-DEOXY-CYTIDINE-5'- HETNAM 2 C49 MONOPHOSPHATE FORMUL C49 C10 H14 N3 O7 F1 P1 S1 RESIDUE C4A 71 CONECT N1 3 C2 1HN1 2HN1 CONECT C2 4 N1 C3 1H2 2H2 CONECT C4 4 C5 C3 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 N7 C13 H6 CONECT C3 4 C2 C4 1H3 2H3 CONECT C8 3 O10 O9 N7 CONECT O9 1 C8 CONECT N7 3 C6 C8 HN7 CONECT O10 2 C8 C11 CONECT C11 4 O10 C12 1H11 2H11 CONECT C12 4 C11 1H12 2H12 3H12 CONECT O14 1 C13 CONECT C15 3 C13 N16 N38 CONECT N16 2 C15 O17 CONECT O17 2 N16 C18 CONECT C18 3 O17 C19 N38 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 3 C19 C25 C21 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 C33 C30 H29 CONECT C30 4 C29 C31 1H30 2H30 CONECT C31 3 C30 C32 C37 CONECT C32 3 C31 C33 C34 CONECT C33 4 C29 C32 1H33 2H33 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 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT HN7 1 N7 CONECT H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H28 1 N28 CONECT H29 1 C29 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 END HET C4A 71 HETNAM C4A ETHYL {(1S)-5-AMINO-1-[(5-{4-[(2,3-DIHYDRO-1H-INDEN-2- HETNAM 2 C4A YLAMINO)CARBONYL]BENZYL}-1,2,4-OXADIAZOL-3-YL) HETNAM 3 C4A CARBONYL]PENTYL}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 C7 N4 CONECT N4 3 C3 C5 C6 CONECT C5 4 N4 1H5 2H5 3H5 CONECT C6 4 N4 1H6 2H6 3H6 CONECT C7 3 C3 H7 C8 CONECT C8 3 C7 H8 C9 CONECT C9 3 C8 H9 C10 CONECT C10 3 C1 C9 C11 CONECT C11 3 C10 S14 C12 CONECT C12 3 C11 H12 C13 CONECT C13 3 C2 C12 H13 CONECT S14 4 C11 N15 O26 O27 CONECT N15 3 S14 C16 H15 CONECT C16 4 N15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 N20 1H19 2H19 CONECT N20 3 C19 C21 H20 CONECT C21 3 N20 C23 O22 CONECT O22 1 C21 CONECT C23 4 C21 C24 1H23 2H23 CONECT C24 4 C23 S25 1H24 2H24 CONECT S25 2 C24 H25 CONECT O26 1 S14 CONECT O27 1 S14 CONECT H25 1 S25 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H20 1 N20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H15 1 N15 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 END HET C4H 54 HETSYN C4H N-[2-(5-DIMETHYLAMINO-NAPHTHALENE-1-SULFONYLAMINO) HETSYN 2 C4H BUTHYL]-3-MERCAPTOPROPIONAMIDE HETNAM C4H N-[4-({[5-(DIMETHYLAMINO)-1-NAPHTHYL]SULFONYL}AMINO) HETNAM 2 C4H BUTYL]-3-SULFANYLPROPANAMIDE FORMUL C4H C19 H27 N3 O3 S2 RESIDUE C4M 55 CONECT C1 4 O2 1H1C 2H1C 3H1C 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 1H6C 2H6C 3H6C CONECT C7 3 C5 C8 S12 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 1H9C 2H9C 3H9C CONECT C10 3 C3 C8 C11 CONECT C11 4 C10 1H11 2H11 3H11 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 1H16 2H16 CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 H18 CONECT C19 4 C17 N20 C21 H19 CONECT N20 3 C19 1H20 2H20 CONECT C21 4 C19 C22 1H21 2H21 CONECT C22 3 C21 C27 C23 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 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 3H1C 1 C1 CONECT H4 1 C4 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 3H6C 1 C6 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 3H9C 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H15 1 N15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT H18 1 O18 CONECT H19 1 C19 CONECT 1H20 1 N20 CONECT 2H20 1 N20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 END HET C4M 55 HETSYN C4M INHIBITOR OF THROMBIN HETNAM C4M N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-4-METHOXY- HETNAM 2 C4M 2,3,6-TRIMETHYLBENZENESULFONAMIDE FORMUL C4M C20 H28 N2 O4 S1 RESIDUE C4P 61 CONECT N43 3 H43 C40 C44 CONECT C40 3 N43 O41 N1 CONECT O41 1 C40 CONECT N1 3 C40 C2 C6 CONECT C2 4 N1 1H2 2H2 C3 CONECT C3 4 C2 1H3 2H3 O4 CONECT O4 2 C3 C5 CONECT C5 4 O4 1H5 2H5 C6 CONECT C6 4 N1 C5 1H6 2H6 CONECT C44 4 N43 H44 C45 C47 CONECT C45 3 C44 O46 N54 CONECT O46 1 C45 CONECT N54 3 C45 H54 C55 CONECT C55 4 N54 H55 C56 C58 CONECT C56 3 C55 H56 O57 CONECT O57 1 C56 CONECT C58 4 C55 1H58 2H58 S1 CONECT S1 2 C58 C1 CONECT C1 4 S1 1H1 2H1 C62 CONECT C62 3 C1 C67 C63 CONECT C67 3 C62 H67 C66 CONECT C66 3 C67 H66 C65 CONECT C65 3 C66 H65 C64 CONECT C64 3 C65 H64 C63 CONECT C63 3 C62 C64 H63 CONECT C47 4 C44 1H47 2H47 C48 CONECT C48 3 C47 C49 C50 CONECT C49 3 C48 H49 C51 CONECT C51 3 C49 H51 C53 CONECT C53 3 C51 H53 C52 CONECT C52 3 C53 H52 C50 CONECT C50 3 C48 C52 H50 CONECT H43 1 N43 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H44 1 C44 CONECT H54 1 N54 CONECT H55 1 C55 CONECT H56 1 C56 CONECT 1H58 1 C58 CONECT 2H58 1 C58 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H67 1 C67 CONECT H66 1 C66 CONECT H65 1 C65 CONECT H64 1 C64 CONECT H63 1 C63 CONECT 1H47 1 C47 CONECT 2H47 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- HETSYN 2 C4P FORMYL-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 1H5 2H5 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' 1H1' 2H1' CONECT C2' 4 C1' C3' 1H2' 2H2' CONECT C3' 4 C2' C4' O' H3' CONECT C4' 4 C3' O' 1H4' 2H4' CONECT O' 2 C3' C4' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT H3' 1 C3' CONECT 1H4' 1 C4' CONECT 2H4' 1 C4' END HET C4X 31 HETNAM C4X 3,4-EPOXYBUTYL-BETA-D-XYLOSIDE FORMUL C4X C9 H16 O6 RESIDUE C5C 28 CONECT N 3 CA 1HN 2HN CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG 1HB 2HB CONECT SG 2 CB SD CONECT SD 2 SG C1 CONECT C1 4 SD C2 C5 H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C1 C4 1H5 2H5 CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 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 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 1H4 2H4 CONECT C1* 4 N1 C2* O4* H1* CONECT C2* 4 C1* O2* C3* H2* CONECT O2* 2 C2* 2HO* 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* 1H5* 2H5* 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 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' 2HO' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' 3HO' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' 4HO' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' 1H6' 2H6' CONECT O6' 2 C6' 6HO' CONECT O5' 2 C1' C5' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT 2HO' 1 O2' CONECT H3' 1 C3' CONECT 3HO' 1 O3' CONECT H4' 1 C4' CONECT 4HO' 1 O4' CONECT H5' 1 C5' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 6HO' 1 O6' CONECT 1H4 1 N4 CONECT 2H4 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 2HO* 1 O2* CONECT H3T 1 O3* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT HO2A 1 O2A CONECT HO2B 1 O2B END HET C5G 61 HETNAM C5G [CYTIDINE-5'-PHOSPHATE]-BETA-GLUCOSYL-PHOSPHORIC ACID HETNAM 2 C5G ESTER FORMUL C5G C15 H25 N3 O16 P2 RESIDUE C5M 68 CONECT C1 41H1C 2H1C 3H1C O2 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C10 CONECT C4 3 C3 H4 C5 CONECT C5 3 C4 C6 C7 CONECT C6 4 C5 1H6C 2H6C 3H6C CONECT C7 3 C5 C8 S12 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 1H9C 2H9C 3H9C CONECT C10 3 C3 C8 C11 CONECT C11 4 C10 1H11 2H11 3H11 CONECT S12 4 C7 O13 O14 N15 CONECT O13 1 S12 CONECT O14 1 S12 CONECT N15 3 S12 H15 C16 CONECT C16 4 N15 1H16 2H16 C17 CONECT C17 4 C16 H17 O18 C19 CONECT O18 2 C17 H18 CONECT C19 4 C17 N27 H19 C20 CONECT C20 4 C19 C21 1H20 2H20 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 1H28 2H28 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 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 3H1C 1 C1 CONECT H4 1 C4 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 3H6C 1 C6 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 3H9C 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H15 1 N15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT H18 1 O18 CONECT H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H27 1 N27 CONECT H22 1 C22 CONECT H26 1 C26 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H30 1 C30 CONECT H35 1 C35 CONECT H31 1 C31 CONECT H32 1 C32 END HET C5M 68 HETNAM C5M N-{(2R,3S)-3-[(3-CHLOROBENZYL)AMINO]-2-HYDROXY-4- HETNAM 2 C5M PHENYLBUTYL}-4-METHOXY-2,3,6- HETNAM 3 C5M TRIMETHYLBENZENESULFONAMIDE FORMUL C5M C27 H33 N2 O4 CL1 S1 RESIDUE C5P 35 CONECT O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* O4* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* *HO3 CONECT C2* 4 C3* C1* O2* 1H2* 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 1HN4 2HN4 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT *HO3 1 O3* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT *HO2 1 O2* CONECT H1* 1 C1* CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 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 1H5 2H5 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' 1H1' 2H1' CONECT C2' 4 C1' C3' 1H2' 2H2' CONECT C3' 4 C2' C4' 1H3' 2H3' CONECT C4' 4 C3' C5' O' H4' CONECT C5' 4 C4' O' 1H5' 2H5' CONECT O' 2 C4' C5' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 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 1HS2 2HS2 3HS2 CONECT CS3 4 CS1 1HS3 2HS3 3HS3 CONECT CS4 4 CS1 1HS4 2HS4 3HS4 CONECT SS 4 CS1 CNF OS1 OS2 CONECT OS1 1 SS CONECT OS2 1 SS CONECT CNF 4 SS CAF 1HNF 2HNF CONECT CAF 4 CNF CBF CF HAF CONECT CBF 4 CAF C1F 1HBF 2HBF 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 1HBH 2HBH CONECT C1H 3 CBH C2H N1H CONECT N1H 3 C1H C3H 1HNH CONECT C2H 3 C1H N2H H2H CONECT N2H 2 C2H C3H CONECT C3H 3 N1H N2H H3H CONECT CH 3 CAH NC OH CONECT OH 1 CH CONECT NC 3 CH CAC HNC CONECT CAC 4 NC CBC CC HAC CONECT CBC 4 CAC C1C 1HBC 2HBC CONECT C1C 4 CBC C2C C6C H1C CONECT C2C 4 C1C C3C 1H2C 2H2C CONECT C3C 4 C2C C4C 1H3C 2H3C CONECT C4C 4 C3C C5C 1H4C 2H4C CONECT C5C 4 C4C C6C 1H5C 2H5C CONECT C6C 4 C1C C5C 1H6C 2H6C CONECT CC 3 CAC CNV OC CONECT OC 1 CC CONECT CNV 4 CC CAV 1HNV 2HNV CONECT CAV 4 CNV CV CBV HAV CONECT CBV 4 CAV C1V C2V HBV CONECT C1V 4 CBV 1H1V 2H1V 3H1V CONECT C2V 4 CBV 1H2V 2H2V 3H2V CONECT CV 3 CAV NT OV CONECT OV 1 CV CONECT NT 3 CV C1T HNT CONECT C1T 4 NT C2T 1H1T 2H1T CONECT C2T 4 C1T C3T 1H2T 2H2T CONECT C3T 4 C2T C4T 1H3T 2H3T CONECT C4T 4 C3T 1H4T 2H4T 3H4T CONECT 1HS2 1 CS2 CONECT 2HS2 1 CS2 CONECT 3HS2 1 CS2 CONECT 1HS3 1 CS3 CONECT 2HS3 1 CS3 CONECT 3HS3 1 CS3 CONECT 1HS4 1 CS4 CONECT 2HS4 1 CS4 CONECT 3HS4 1 CS4 CONECT 1HNF 1 CNF CONECT 2HNF 1 CNF CONECT HAF 1 CAF CONECT 1HBF 1 CBF CONECT 2HBF 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 1HBH 1 CBH CONECT 2HBH 1 CBH CONECT H2H 1 C2H CONECT 1HNH 1 N1H CONECT H3H 1 C3H CONECT HNC 1 NC CONECT HAC 1 CAC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT H1C 1 C1C CONECT 1H2C 1 C2C CONECT 2H2C 1 C2C CONECT 1H3C 1 C3C CONECT 2H3C 1 C3C CONECT 1H4C 1 C4C CONECT 2H4C 1 C4C CONECT 1H5C 1 C5C CONECT 2H5C 1 C5C CONECT 1H6C 1 C6C CONECT 2H6C 1 C6C CONECT 1HNV 1 CNV CONECT 2HNV 1 CNV CONECT HAV 1 CAV CONECT HBV 1 CBV CONECT 1H1V 1 C1V CONECT 2H1V 1 C1V CONECT 3H1V 1 C1V CONECT 1H2V 1 C2V CONECT 2H2V 1 C2V CONECT 3H2V 1 C2V CONECT HNT 1 NT CONECT 1H1T 1 C1T CONECT 2H1T 1 C1T CONECT 1H2T 1 C2T CONECT 2H2T 1 C2T CONECT 1H3T 1 C3T CONECT 2H3T 1 C3T CONECT 1H4T 1 C4T CONECT 2H4T 1 C4T CONECT 3H4T 1 C4T END HET C60 112 HETNAM C60 [[[3-(2-METHYL-PROPANE-2-SULFONYL)-1-BENZENYL]-2- HETNAM 2 C60 PROPYL]-CARBONYL-HISTIDYL]-AMINO-[CYCLOHEXYLMETHYL]- HETNAM 3 C60 [2-HYDROXY-4-ISOPROPYL]-PENTAN-5-OIC ACID BUTYLAMIDE FORMUL C60 C39 H61 N5 O6 S1 RESIDUE C66 48 CONECT C8' 4 C7' N1 1H8' 2H8' CONECT C7' 3 C8' N4' O7' CONECT O7' 1 C7' CONECT C5' 4 N4' C' 1H5' CB 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' 1H3' 2H3' CONECT C2' 4 C3' N1' 1H2' 2H2' CONECT N1' 3 C2' 1H1' 2H1' 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 1HN4 2HN4 CONECT CB 4 C5' CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG CE 1HD 2HD CONECT CE 4 CD NZ 1HE 2HE CONECT NZ 3 CE 1HZ 2HZ CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 1HZ 1 NZ CONECT 2HZ 1 NZ CONECT 1H1' 1 N1' CONECT 2H1' 1 N1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT HXT 1 OXT CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H5' 1 C5' CONECT 1H8' 1 C8' CONECT 2H8' 1 C8' CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET C66 48 HETNAM C66 2-AMINOETHYLLYSINE-CARBONYLMETHYLENE-CYTOSINE FORMUL C66 C14 H24 N6 O4 RESIDUE C6C 31 CONECT N 3 CA 1HN 2HN CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG 1HB 2HB CONECT SG 2 CB SD CONECT SD 2 SG C1 CONECT C1 4 SD C2 C6 H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C1 C5 1H6 2H6 CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 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 C3 C1 1H2 2H2 CONECT C5 3 C6 N7 N4 CONECT C6 4 C5 1H6 2H6 3H6 CONECT C1 4 C2 C27 C31 C30 CONECT C3 4 C2 N4 C12 H3 CONECT C9 3 S8 C26 C22 CONECT N4 3 C5 C3 HN4 CONECT N7 2 C5 S8 CONECT S8 4 C9 N7 O11 O10 CONECT O10 1 S8 CONECT O11 1 S8 CONECT C12 3 C3 O14 N13 CONECT N13 3 C12 C15 HN13 CONECT O14 1 C12 CONECT C15 4 N13 C17 C21 C16 CONECT C17 4 C15 C18 1H17 2H17 CONECT C18 4 C17 S19 1H18 2H18 CONECT S19 4 C18 O32 O33 C20 CONECT C20 4 S19 C21 1H20 2H20 CONECT C21 4 C15 C20 1H21 2H21 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 1H27 2H27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 4 C1 C29 1H30 2H30 CONECT C31 4 C1 1H31 2H31 3H31 CONECT O32 1 S19 CONECT O33 1 S19 CONECT N34 3 C16 1H34 2H34 CONECT C16 4 C15 N34 1H16 2H16 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT HN13 1 N13 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H34 1 N34 CONECT 2H34 1 N34 CONECT 1H16 1 C16 CONECT 2H16 1 C16 END HET C71 70 HETNAM C71 N-[4-(AMINOMETHYL)-1,1-DIOXIDOTETRAHYDRO-2H-THIOPYRAN- HETNAM 2 C71 4-YL]-3-(1-METHYLCYCLOPENTYL)-N~2~-[(1E)-N- HETNAM 3 C71 (PHENYLSULFONYL)ETHANIMIDOYL]-L-ALANINAMIDE FORMUL C71 C23 H36 N4 O5 S2 RESIDUE C78 88 CONECT N1 3 C2 1HN1 2HN1 CONECT C2 3 N1 C3 C6 CONECT C3 3 C2 C4 1HC3 CONECT C4 3 C3 C5 1HC4 CONECT C5 3 C4 C7 1HC5 CONECT C7 3 C5 C6 C8 CONECT C6 3 C2 C7 1HC6 CONECT C8 4 C7 O9 1HC8 2HC8 CONECT O9 2 C8 C10 CONECT C10 3 O9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 1H12 CONECT C13 4 N12 C14 C21 1H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 1H16 CONECT C17 3 C16 C20 1H17 CONECT C18 3 C15 C19 1H18 CONECT C19 3 C18 C20 1H19 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 1H25 CONECT O26 1 P24 CONECT O27 2 P24 1H27 CONECT N28 3 C21 C29 1H28 CONECT C29 4 N28 C30 C34 C35 CONECT C30 4 C29 C31 1H30 2H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C29 C33 1H34 2H34 CONECT C35 3 C29 O36 N37 CONECT O36 1 C35 CONECT N37 3 C35 C38 1H37 CONECT C38 4 N37 C39 C43 1H38 CONECT C39 4 C38 C40 1H39 2H39 CONECT C40 4 C39 C41 1H40 2H40 CONECT C41 4 C40 C42 1H41 2H41 CONECT C42 4 C41 C43 1H42 2H42 CONECT C43 4 C38 C42 C44 1H43 CONECT C44 3 C43 N45 O46 CONECT N45 3 C44 1H45 2H45 CONECT O46 1 C44 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HC3 1 C3 CONECT 1HC4 1 C4 CONECT 1HC5 1 C5 CONECT 1HC6 1 C6 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 1H12 1 N12 CONECT 1H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H16 1 C16 CONECT 1H17 1 C17 CONECT 1H18 1 C18 CONECT 1H19 1 C19 CONECT 1H25 1 O25 CONECT 1H27 1 O27 CONECT 1H28 1 N28 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H37 1 N37 CONECT 1H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H43 1 C43 CONECT 1H45 1 N45 CONECT 2H45 1 N45 END HET C78 88 HETNAM C78 [1-[1-(6-CARBAMOYL-CYCLOHEX-2-ENYLCARBAMOYL)- HETNAM 2 C78 CYCLOHEXYLCARBAMOYL]-2-(4-PHOSPHONOOXY-PHENYL)- ETHYL] HETNAM 3 C78 -CARBAMIC ACID 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 H51 H50 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 H65 N39 CONECT N39 2 C38 N40 CONECT N40 3 N39 H40 N41 CONECT N41 3 N37 N40 H41 CONECT H15 1 C14 CONECT H18 1 C17 CONECT H27 1 N26 CONECT H28 1 N26 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 H52 1 O16 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 H60 1 C29 CONECT H61 1 C29 CONECT H62 1 C31 CONECT H63 1 C34 CONECT H64 1 C35 CONECT H65 1 C38 CONECT H41 1 N41 CONECT H40 1 N40 END HET C7M 67 HETSYN C7M INHIBITOR OF THROMBIN HETNAM C7M (2S,3R)-N-[5-CHLORO-2-(2,3-DIHYDRO-1H-TETRAZOL-1-YL) HETNAM 2 C7M BENZYL]-3-HYDROXY-4-{[(4-METHOXYPHENYL)SULFONYL]AMINO} HETNAM 3 C7M -1-PHENYLBUTAN-2-AMINIUM FORMUL C7M C25 H30 N6 O4 CL1 S1 RESIDUE C8E 55 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 O9 1H8 2H8 CONECT O9 2 C8 C10 CONECT C10 4 O9 C11 1H10 2H10 CONECT C11 4 C10 O12 1H11 2H11 CONECT O12 2 C11 C13 CONECT C13 4 O12 C14 1H13 2H13 CONECT C14 4 C13 O15 1H14 2H14 CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 1H16 2H16 CONECT C17 4 C16 O18 1H17 2H17 CONECT O18 2 C17 C19 CONECT C19 4 O18 C20 1H19 2H19 CONECT C20 4 C19 O21 1H20 2H20 CONECT O21 2 C20 HO2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT HO2 1 O21 END HET C8E 55 HETNAM C8E (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE FORMUL C8E C16 H34 O5 RESIDUE CA 1 CONECT CA 0 END HET CA 1 HETNAM CA CALCIUM ION FORMUL CA CA1 2+ RESIDUE CA1 17 CONECT CX5 4 H1 CX6 1HX5 2HX5 CONECT CX6 4 CX5 H2 H3 CX7 CONECT CX7 3 CX6 OX8 OX9 CONECT OX8 1 CX7 CONECT OX9 2 CX7 CJ1 CONECT CJ1 4 OX9 H4 H5 CJ2 CONECT CJ2 4 CJ1 H6 H7 H8 CONECT H1 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 CONECT 1HX5 1 CX5 CONECT 2HX5 1 CX5 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 1H2C 2H2C 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 1H6C 2H6C CONECT C8 4 C3 C9 1H8C 2H8C CONECT C9 4 C8 C10 1H9C 2H9C CONECT C10 4 C9 O11 1H10 2H10 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 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT HA 1 C3 CONECT H4 1 C4 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT HB 1 O4 CONECT H5 1 C5 CONECT HC 1 O5 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 END HET CA2 44 HETSYN CA2 1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)-CYCLOHEXANE-1- HETSYN 2 CA2 CARBOXYLIC A CID HETNAM CA2 (1S,3R,4R,5S)-1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL) HETNAM 2 CA2 CYCLOHEXANECARBOXYLIC 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 1H6 2H6 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' 2HO' 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' 1H5' 2H5' 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 1HP9 2HP9 CONECT CPA 4 CP8 1HPA 2HPA 3HPA CONECT CPB 4 CP8 1HPB 2HPB 3HPB 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 1HP5 2HP5 CONECT CP4 4 CP5 CP3 1HP4 2HP4 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HP1 CONECT CP2 4 NP1 CP1 1HP2 2HP2 CONECT CP1 4 CP2 S 1HP1 2HP1 CONECT S 2 CP1 CA1 CONECT CT2 4 CT3 CT1 1HT2 2HT2 CONECT CT3 3 CT2 CT4 CT6 CONECT CT4 3 CT3 CT5 0CT1 CONECT CT5 3 CT4 NT6 CT7 CONECT 0CT1 3 CT4 CT9 0HT1 CONECT CT6 3 CT3 NT6 HT6 CONECT NT6 3 CT5 CT6 6HNT CONECT CT7 3 CT5 CT8 HT7 CONECT CT9 30CT1 CT8 HT9 CONECT CT8 3 CT7 CT9 HT8 CONECT CA1 4 S CA3 1HA1 2HA1 CONECT CA2 3 OA2 NT1 CA5 CONECT OA2 1 CA2 CONECT NT1 3 CA2 CT1 HT1 CONECT CT1 4 CT2 NT1 1HT1 2HT1 CONECT CA3 4 CA1 CA4 1HA3 2HA3 CONECT CA4 4 CA3 CA5 1HA4 2HA4 CONECT CA5 4 CA2 CA4 1HA5 2HA5 CONECT H32 1 O32 CONECT H33 1 O33 CONECT H2 1 C2 CONECT 1H6 1 N6 CONECT 2H6 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT 2HO' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H12 1 O12 CONECT H22 1 O22 CONECT 1HP9 1 CP9 CONECT 2HP9 1 CP9 CONECT 1HPA 1 CPA CONECT 2HPA 1 CPA CONECT 3HPA 1 CPA CONECT 1HPB 1 CPB CONECT 2HPB 1 CPB CONECT 3HPB 1 CPB CONECT HP7 1 CP7 CONECT HP3 1 OP3 CONECT HP2 1 NP2 CONECT 1HP5 1 CP5 CONECT 2HP5 1 CP5 CONECT 1HP4 1 CP4 CONECT 2HP4 1 CP4 CONECT HP1 1 NP1 CONECT 1HP2 1 CP2 CONECT 2HP2 1 CP2 CONECT 1HP1 1 CP1 CONECT 2HP1 1 CP1 CONECT 1HA1 1 CA1 CONECT 2HA1 1 CA1 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT 1HA4 1 CA4 CONECT 2HA4 1 CA4 CONECT 1HA5 1 CA5 CONECT 2HA5 1 CA5 CONECT HT1 1 NT1 CONECT 1HT1 1 CT1 CONECT 2HT1 1 CT1 CONECT 1HT2 1 CT2 CONECT 2HT2 1 CT2 CONECT HT6 1 CT6 CONECT 6HNT 1 NT6 CONECT HT7 1 CT7 CONECT HT8 1 CT8 CONECT HT9 1 CT9 CONECT 0HT1 10CT1 END HET CA3 120 HETNAM CA3 COA-S-TRIMETHYLENE-ACETYL-TRYPTAMINE FORMUL CA3 C36 H54 N9 O17 P3 S1 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 1HN6 2HN6 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' 2HO' 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' 1H5' 2H5' 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 1HP9 2HP9 CONECT CPA 4 CP8 1HCA 2HCA 3HCA CONECT CPB 4 CP8 1HCB 2HCB 3HCB 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 1HP5 2HP5 CONECT CP4 4 CP5 CP3 1HP4 2HP4 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HP1 CONECT CP2 4 NP1 CP1 1HP2 2HP2 CONECT CP1 4 CP2 S 1HP1 2HP1 CONECT S 2 CP1 CA1 CONECT CT2 4 CT3 CT1 1HT2 2HT2 CONECT CT3 3 CT2 CT4 CT6 CONECT CT4 3 CT3 CT5 0CT1 CONECT CT5 3 CT4 NT6 CT7 CONECT 0CT1 3 CT4 CT9 0HT1 CONECT CT6 3 CT3 NT6 HT6 CONECT NT6 3 CT5 CT6 6HNT CONECT CT7 3 CT5 CT8 HT7 CONECT CT9 30CT1 CT8 BR CONECT CT8 3 CT7 CT9 HT8 CONECT CA1 4 S CA2 1HA1 2HA1 CONECT CA2 3 CA1 OA2 NT1 CONECT OA2 1 CA2 CONECT NT1 3 CA2 CT1 HT1 CONECT CT1 4 CT2 NT1 1HT1 2HT1 CONECT BR 1 CT9 CONECT H32 1 O32 CONECT H33 1 O33 CONECT 2HO' 1 O2' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H8 1 C8 CONECT H12 1 O12 CONECT H22 1 O22 CONECT 1HP9 1 CP9 CONECT 2HP9 1 CP9 CONECT 1HCA 1 CPA CONECT 2HCA 1 CPA CONECT 3HCA 1 CPA CONECT 1HCB 1 CPB CONECT 2HCB 1 CPB CONECT 3HCB 1 CPB CONECT HP7 1 CP7 CONECT HP3 1 OP3 CONECT HP2 1 NP2 CONECT 1HP2 1 CP2 CONECT 2HP2 1 CP2 CONECT 1HP1 1 CP1 CONECT 2HP1 1 CP1 CONECT 1HA1 1 CA1 CONECT 2HA1 1 CA1 CONECT HT1 1 NT1 CONECT 1HT1 1 CT1 CONECT 2HT1 1 CT1 CONECT 1HT2 1 CT2 CONECT 2HT2 1 CT2 CONECT HT6 1 CT6 CONECT 6HNT 1 NT6 CONECT HT7 1 CT7 CONECT HT8 1 CT8 CONECT 0HT1 10CT1 CONECT 1HP5 1 CP5 CONECT 2HP5 1 CP5 CONECT 1HP4 1 CP4 CONECT 2HP4 1 CP4 CONECT HP1 1 NP1 END HET CA5 111 HETNAM CA5 COA-S-ACETYL 5-BROMOTRYPTAMINE FORMUL CA5 C33 H47 N9 O17 BR1 P3 S1 RESIDUE CAA 94 CONECT AN1 2AC2 AC6 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN3 AC5 AN9 CONECT AC5 3AC4 AC6 AN7 CONECT AC6 3AN1 AC5 AN6 CONECT AN6 3AC6 AH61 AH62 CONECT AN7 2AC5 AC8 CONECT AC8 3AN7 AN9 AH8 CONECT AN9 3AC4 AC8 AC1* CONECT AC1* 4AN9 AC2* AO4* AH1* CONECT AC2* 4AC1* AC3* AO2* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC3* 4AC2* AC4* AO3* AH3* CONECT AO3* 2AC3* AP3* CONECT AP3* 4AO3* AO7 AO8 AO9 CONECT AO7 1AP3* CONECT AO8 2AP3* 8HOA CONECT AO9 2AP3* 9HOA CONECT AC4* 4AC3* AC5* AO4* AH4* CONECT AO4* 2AC1* AC4* CONECT AC5* 4AC4* AO5* AH51 AH52 CONECT AO5* 2AC5* AP1 CONECT AP1 4AO5* AO1 AO2 AO3 CONECT AO1 1AP1 CONECT AO2 2AP1 2HOA CONECT AO3 2AP1 AP2 CONECT AP2 4AO3 AO4 AO5 AO6 CONECT AO4 1AP2 CONECT AO5 2AP2 5HOA CONECT AO6 2AP2 PC12 CONECT PC11 4PC10 PC12 PC13 PC14 CONECT PC12 4AO6 PC11 1H12 2H12 CONECT PC13 4PC11 1H13 2H13 3H13 CONECT PC14 4PC11 1H14 2H14 3H14 CONECT PC10 4PC11 PC9 PO10 H10 CONECT PO10 2PC10 HO1 CONECT PC9 3PC10 PO9 PN8 CONECT PO9 1PC9 CONECT PN8 3PC9 PC7 HN8 CONECT PC7 4PN8 PC6 1H7 2H7 CONECT PC6 4PC7 PC5 1H6 2H6 CONECT PC5 3PC6 PN4 PO5 CONECT PO5 1PC5 CONECT PN4 3PC5 PC3 HN4 CONECT PC3 4PN4 PC2 1H3 2H3 CONECT PC2 4PC3 PS1 1H2 2H2 CONECT PS1 2PC2 C1 CONECT C1 3PS1 C2 O1 CONECT O1 1 C1 CONECT C2 4 C1 C3 1H2' 2H2' CONECT C3 3 C2 C4 O3 CONECT O3 1 C3 CONECT C4 4 C3 1H4' 2H4' 3H4' CONECT AH2 1AC2 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH8 1AC8 CONECT AH1* 1AC1* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH3* 1AC3* CONECT 8HOA 1AO8 CONECT 9HOA 1AO9 CONECT AH4* 1AC4* CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT 2HOA 1AO2 CONECT 5HOA 1AO5 CONECT 1H12 1PC12 CONECT 2H12 1PC12 CONECT 1H13 1PC13 CONECT 2H13 1PC13 CONECT 3H13 1PC13 CONECT 1H14 1PC14 CONECT 2H14 1PC14 CONECT 3H14 1PC14 CONECT H10 1PC10 CONECT HO1 1PO10 CONECT HN8 1PN8 CONECT 1H7 1PC7 CONECT 2H7 1PC7 CONECT 1H6 1PC6 CONECT 2H6 1PC6 CONECT HN4 1PN4 CONECT 1H3 1PC3 CONECT 2H3 1PC3 CONECT 1H2 1PC2 CONECT 2H2 1PC2 CONECT 1H2' 1 C2 CONECT 2H2' 1 C2 CONECT 1H4' 1 C4 CONECT 2H4' 1 C4 CONECT 3H4' 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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 N4 C4' H4 CONECT C4' 3 C4 O1' O2' CONECT N4 3 C4 1HN4 2HN4 CONECT O1 1 C1 CONECT O1' 1 C4' CONECT O2' 2 C4' HO2 CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT HO2 1 O2' 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 1AS CONECT O2 1AS CONECT C1 4AS 1H1 2H1 3H1 CONECT C2 4AS 1H2 2H2 3H2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 END HET CAC 11 HETNAM CAC CACODYLATE ION FORMUL CAC C2 H6 O2 AS1 1- RESIDUE CAD 12 CONECT AS 4 C1 C2 O1 O2 CONECT C1 4AS 1H1 2H1 3H1 CONECT C2 4AS 1H2 2H2 3H2 CONECT O1 2AS HO1 CONECT O2 1AS CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT HO1 1 O1 END HET CAD 12 HETSYN CAD HYDROXYDIMETHYLARSINE OXIDE HETNAM CAD CACODYLIC ACID FORMUL CAD C2 H7 O2 AS1 RESIDUE CAE 28 CONECT C1 4 C2 C6 C7 C10 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 C7 H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C1 C5 1H6 2H6 CONECT C7 4 C1 C4 C8 C9 CONECT C8 4 C7 1H8 2H8 3H8 CONECT C9 4 C7 1H9 2H9 3H9 CONECT C10 4 C1 1H10 2H10 3H10 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 END HET CAE 28 HETNAM CAE CAMPHANE FORMUL CAE C10 H18 RESIDUE CAF 23 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA SG 1HB 2HB 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 4AS 1HE1 2HE1 3HE1 CONECT CE2 4AS 1HE2 2HE2 3HE2 CONECT O1 1AS CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HXT 1 OXT CONECT 1HE1 1 CE1 CONECT 2HE1 1 CE1 CONECT 3HE1 1 CE1 CONECT 1HE2 1 CE2 CONECT 2HE2 1 CE2 CONECT 3HE2 1 CE2 END HET CAF 23 HETSYN CAF CYSTEIN-S-YL CACODYLATE HETNAM CAF S-DIMETHYLARSINOYL-CYSTEINE FORMUL CAF C5 H12 N1 O3 AS1 S1 RESIDUE CAG 66 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG 2HOG CONECT O3G 2 PG C' CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PB PA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1H2 2H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C' 4 O3G CM' C1' H' CONECT CM' 4 C' 1HCM 2HCM 3HCM CONECT C1' 3 C' C2' C6' CONECT C2' 3 C1' C3' N2' CONECT N2' 3 C2' 1O2' 2O2' CONECT 1O2' 1 N2' CONECT 2O2' 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 2HOG 1 O2G CONECT 2HOB 1 O2B CONECT 2HOA 1 O2A CONECT H' 1 C' CONECT 1HCM 1 CM' CONECT 2HCM 1 CM' CONECT 3HCM 1 CM' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H8 1 C8 CONECT H1 1 N1 CONECT 1H2 1 N2 CONECT 2H2 1 N2 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 1H5* 1 C5* CONECT 2H5* 1 C5* END HET CAG 66 HETNAM CAG GUANOSINE 5'-TRIPHOSPHATE P3-[1-(2-NITROPHENYL)ETHYL HETNAM 2 CAG ESTER] FORMUL CAG C18 H23 N6 O16 P3 RESIDUE CAH 28 CONECT C1 4 C2 C6 C7 C10 CONECT C2 3 C1 C3 O2 CONECT O2 1 C2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 C7 H4 CONECT C5 4 C4 C6 O5 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C1 C5 1H6 2H6 CONECT C7 4 C1 C4 C8 C9 CONECT C8 4 C7 1H8 2H8 3H8 CONECT C9 4 C7 1H9 2H9 3H9 CONECT C10 4 C1 1H10 2H10 3H10 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 END HET CAH 28 HETNAM CAH 5-EXO-HYDROXYCAMPHOR FORMUL CAH C10 H16 O2 RESIDUE CAI 126 CONECT C20 4 C21 C6 1H20 2H20 CONECT C21 3 C20 O21 H21 CONECT O21 1 C21 CONECT C1 3 C2 O1 O15 CONECT C2 4 C1 C3 1H2 2H2 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 1H7 2H7 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 1H14 2H14 CONECT C15 4 C14 C16 O15 H15 CONECT C16 4 C15 1H16 2H16 3H16 CONECT C22 4 C8 1H22 2H22 3H22 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 1H6A 2H6A 3H6A CONECT C7A 4 N3A 1H7A 2H7A 3H7A 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 1H2B 2H2B 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 1H6B 2H6B 3H6B CONECT C7B 4 C3B 1H7B 2H7B 3H7B 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 1H2C 2H2C CONECT C3C 4 C2C C4C C5C HC3C CONECT C4C 4 C3C 1H4C 2H4C 3H4C CONECT C5C 4 C3C 1H5C 2H5C 3H5C CONECT O1C 1 C1C CONECT C17 3 C18 O3 O17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT C19 4 O4 1H19 2H19 3H19 CONECT O3 2 C3 C17 CONECT O17 1 C17 CONECT C8A 4 N3A 1H8A 2H8A 3H8A CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT HC1A 1 C1A CONECT HC2A 1 C2A CONECT HC3A 1 C3A CONECT HC4A 1 C4A CONECT HC5A 1 C5A CONECT 1H6A 1 C6A CONECT 2H6A 1 C6A CONECT 3H6A 1 C6A CONECT 1H7A 1 C7A CONECT 2H7A 1 C7A CONECT 3H7A 1 C7A CONECT 1H8A 1 C8A CONECT 2H8A 1 C8A CONECT 3H8A 1 C8A CONECT HC1B 1 C1B CONECT 1H2B 1 C2B CONECT 2H2B 1 C2B CONECT HC4B 1 C4B CONECT HC5B 1 C5B CONECT 1H6B 1 C6B CONECT 2H6B 1 C6B CONECT 3H6B 1 C6B CONECT 1H7B 1 C7B CONECT 2H7B 1 C7B CONECT 3H7B 1 C7B CONECT 1H2C 1 C2C CONECT 2H2C 1 C2C CONECT HC3C 1 C3C CONECT 1H4C 1 C4C CONECT 2H4C 1 C4C CONECT 3H4C 1 C4C CONECT 1H5C 1 C5C CONECT 2H5C 1 C5C CONECT 3H5C 1 C5C CONECT HO3B 1 O3B CONECT HO2A 1 O2A END HET CAI 126 HETNAM CAI CARBOMYCIN A FORMUL CAI C42 H67 N1 O16 RESIDUE CAL 51 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB CH HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG CE1 1HD1 2HD1 CONECT CD2 4 CG CE2 1HD2 2HD2 CONECT CE1 4 CD1 CZ 1HE1 2HE1 CONECT CE2 4 CD2 CZ 1HE2 2HE2 CONECT CZ 4 CE1 CE2 1HZ 2HZ CONECT CH 4 CA CM OH HH CONECT OH 2 CH HO CONECT CM 4 CH CA2 1HM 2HM CONECT CA2 4 CM C CB2 HA2 CONECT CB2 4 CA2 CG2 1HB2 2HB2 CONECT CG2 4 CB2 CD3 CD4 HG2 CONECT CD3 4 CG2 1HD3 2HD3 3HD3 CONECT CD4 4 CG2 1HD4 2HD4 3HD4 CONECT C 3 CA2 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 CG CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 1HE1 1 CE1 CONECT 2HE1 1 CE1 CONECT 1HE2 1 CE2 CONECT 2HE2 1 CE2 CONECT 1HZ 1 CZ CONECT 2HZ 1 CZ CONECT HH 1 CH CONECT HO 1 OH CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT HA2 1 CA2 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT HG2 1 CG2 CONECT 1HD3 1 CD3 CONECT 2HD3 1 CD3 CONECT 3HD3 1 CD3 CONECT 1HD4 1 CD4 CONECT 2HD4 1 CD4 CONECT 3HD4 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 C3 O CONECT O 1 C2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 C7 H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C1 C5 1H6 2H6 CONECT C7 4 C1 C4 C8 C9 CONECT C8 4 C7 1H8 2H8 3H8 CONECT C9 4 C7 1H9 2H9 3H9 CONECT C10 4 C1 1H10 2H10 3H10 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 END HET CAM 27 HETNAM CAM CAMPHOR FORMUL CAM C10 H16 O1 RESIDUE CAN 19 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB OG 1HG 2HG CONECT OG 2 CG NZ CONECT NZ 3 OG 1HNZ 2HNZ CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HNZ 1 NZ CONECT 2HNZ 1 NZ CONECT HXT 1 OXT END HET CAN 19 HETNAM CAN CANALINE FORMUL CAN C4 H10 N2 O3 RESIDUE CAO 85 CONECT AN1 2AC2 AC6 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN3 AC5 AN9 CONECT AC5 3AC4 AC6 AN7 CONECT AC6 3AN1 AC5 AN6 CONECT AN6 3AC6 AH61 AH62 CONECT AN7 2AC5 AC8 CONECT AC8 3AN7 AN9 AH8 CONECT AN9 3AC4 AC8 AC1* CONECT AC1* 4AN9 AC2* AO4* AH1* CONECT AC2* 4AC1* AC3* AO2* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC3* 4AC2* AC4* AO3* AH3* CONECT AO3* 2AC3* AP3* CONECT AP3* 4AO3* AO7 AO8 AO9 CONECT AO7 1AP3* CONECT AO8 2AP3* 8HOA CONECT AO9 2AP3* 9HOA CONECT AC4* 4AC3* AC5* AO4* AH4* CONECT AO4* 2AC1* AC4* CONECT AC5* 4AC4* AO5* AH51 AH52 CONECT AO5* 2AC5* AP1 CONECT AP1 4AO5* AO1 AO2 AO3 CONECT AO1 1AP1 CONECT AO2 2AP1 2HOA CONECT AO3 2AP1 AP2 CONECT AP2 4AO3 AO4 AO5 AO6 CONECT AO4 1AP2 CONECT AO5 2AP2 5HOA CONECT AO6 2AP2 PC12 CONECT PC11 4PC10 PC12 PC13 PC14 CONECT PC12 4AO6 PC11 1H12 2H12 CONECT PC13 4PC11 1H13 2H13 3H13 CONECT PC14 4PC11 1H14 2H14 3H14 CONECT PC10 4PC11 PC9 PO10 H10 CONECT PO10 2PC10 HO1 CONECT PC9 3PC10 PO9 PN8 CONECT PO9 1PC9 CONECT PN8 3PC9 PC7 HN8 CONECT PC7 4PN8 PC6 1H7 2H7 CONECT PC6 4PC7 PC5 1H6 2H6 CONECT PC5 3PC6 PN4 PO5 CONECT PO5 1PC5 CONECT PN4 3PC5 PC3 HN4 CONECT PC3 4PN4 PC2 1H3 2H3 CONECT PC2 4PC3 PS1 1H2 2H2 CONECT PS1 2PC2 PO1 CONECT PO1 2PS1 1HOS CONECT AH2 1AC2 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH8 1AC8 CONECT AH1* 1AC1* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH3* 1AC3* CONECT 8HOA 1AO8 CONECT 9HOA 1AO9 CONECT AH4* 1AC4* CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT 2HOA 1AO2 CONECT 5HOA 1AO5 CONECT 1H12 1PC12 CONECT 2H12 1PC12 CONECT 1H13 1PC13 CONECT 2H13 1PC13 CONECT 3H13 1PC13 CONECT 1H14 1PC14 CONECT 2H14 1PC14 CONECT 3H14 1PC14 CONECT H10 1PC10 CONECT HO1 1PO10 CONECT HN8 1PN8 CONECT 1H7 1PC7 CONECT 2H7 1PC7 CONECT 1H6 1PC6 CONECT 2H6 1PC6 CONECT HN4 1PN4 CONECT 1H3 1PC3 CONECT 2H3 1PC3 CONECT 1H2 1PC2 CONECT 2H2 1PC2 CONECT 1HOS 1PO1 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 1H1 2H1 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 1H5 2H5 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 2HOP CONECT O3P 2 P1 3HOP CONECT O4P 1 P2 CONECT O5P 2 P2 5HOP CONECT O6P 2 P2 6HOP CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO7 1 O7 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 5HOP 1 O5P CONECT 6HOP 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 H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HO4 1 O4 CONECT HO3 1 O3 END HET CAQ 14 HETSYN CAQ 1,2-DIHYDROXYBENZENE HETNAM CAQ CATECHOL FORMUL CAQ C6 H6 O2 RESIDUE CAR 35 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* O4* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H3T CONECT C2* 4 C3* C1* O2* H2* CONECT O2* 2 C2* 2HO* CONECT C1* 4 O4* C2* N1 H1* CONECT N1 3 C1* C2 C6 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT N4 3 C4 1HN4 2HN4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H1* 1 C1* CONECT 1HN4 1 N4 CONECT 2HN4 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 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA SG 1HB 2HB 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 4AS 1HE1 2HE1 3HE1 CONECT CE2 4AS 1HE2 2HE2 3HE2 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HXT 1 OXT CONECT 1HE1 1 CE1 CONECT 2HE1 1 CE1 CONECT 3HE1 1 CE1 CONECT 1HE2 1 CE2 CONECT 2HE2 1 CE2 CONECT 3HE2 1 CE2 END HET CAS 22 HETNAM CAS S-(DIMETHYLARSENIC)CYSTEINE FORMUL CAS C5 H12 N1 O2 AS1 S1 RESIDUE CAT 50 CONECT C1 4 C2 NE1 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 1H12 2H12 3H12 CONECT CA1 4 NE1 1HA1 2HA1 3HA1 CONECT CB1 4 NE1 1HB1 2HB1 3HB1 CONECT CC1 4 NE1 1HC1 2HC1 3HC1 CONECT NE1 4 C1 CA1 CB1 CC1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1HA1 1 CA1 CONECT 2HA1 1 CA1 CONECT 3HA1 1 CA1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 3HB1 1 CB1 CONECT 1HC1 1 CC1 CONECT 2HC1 1 CC1 CONECT 3HC1 1 CC1 END HET CAT 50 HETNAM CAT DODECANE-TRIMETHYLAMINE FORMUL CAT C15 H34 N1 1+ RESIDUE CAV 49 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB CH HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG CE1 1HD1 2HD1 CONECT CD2 4 CG CE2 1HD2 2HD2 CONECT CE1 4 CD1 CZ 1HE1 2HE1 CONECT CE2 4 CD2 CZ 1HE2 2HE2 CONECT CZ 4 CE1 CE2 1HZ 2HZ CONECT CH 4 CA CB1 OH HH CONECT OH 2 CH HO CONECT CB1 4 CH CA* OB1 HB1 CONECT CA* 4 CB1 C CB* HA* CONECT CB* 4 CA* CG1 CG2 HB* CONECT CG1 4 CB* 1HG1 2HG1 3HG1 CONECT CG2 4 CB* 1HG2 2HG2 3HG2 CONECT OB1 2 CB1 1HOB CONECT C 3 CA* O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 CG CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 1HE1 1 CE1 CONECT 2HE1 1 CE1 CONECT 1HE2 1 CE2 CONECT 2HE2 1 CE2 CONECT 1HZ 1 CZ CONECT 2HZ 1 CZ CONECT HH 1 CH CONECT HO 1 OH CONECT HB1 1 CB1 CONECT 1HOB 1 OB1 CONECT HA* 1 CA* CONECT HB* 1 CB* CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 3HG1 1 CG1 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 1 CG2 CONECT HXT 1 OXT END HET CAV 49 HETNAM CAV 5-AMINO-6-CYCLOHEXYL-3,4-DIHYDROXY-2-ISOPROPYL- HETNAM 2 CAV HEXANOIC ACID FORMUL CAV C15 H29 N1 O4 RESIDUE CAX 31 CONECT O3 2 HO3 C10 CONECT C10 4 O3 H10 O2 C9 CONECT O2 2 C10 HO2 CONECT C9 4 C10 1H9 2H9 C1 CONECT C1 4 C9 H1 C5 C2 CONECT C2 4 C1 C3 C8 C7 CONECT C8 4 C2 1H8 2H8 3H8 CONECT C7 4 C2 1H7 2H7 3H7 CONECT C3 4 C2 C4 H3 C6 CONECT C6 4 C3 1H6 2H6 3H6 CONECT C4 3 C3 C5 O1 CONECT O1 1 C4 CONECT C5 4 C1 C4 1H5 2H5 CONECT HO3 1 O3 CONECT H10 1 C10 CONECT HO2 1 O2 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H1 1 C1 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H3 1 C3 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 END HET CAX 31 HETSYN CAX (2S,4S)-ALPHA-CAMPHOLINIC ACID HETNAM CAX (2S,4S)-4-(2,2-DIHYDROXYETHYL)-2,3,3- HETNAM 2 CAX TRIMETHYLCYCLOPENTANONE FORMUL CAX C10 H18 O3 RESIDUE CAY 20 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA SD 1HB 2HB CONECT CG 4 CE SD 1HG 2HG 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT HF2 1 OF2 CONECT HXT 1 OXT 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 1HC2 2HC2 CONECT C3 3 C2 C3' C4 CONECT C3' 3 C3 1HC3 2HC3 CONECT C4 3 C3 C4' N5 CONECT C4' 3 C4 O4A O4B CONECT O4A 2 C4' OH4A 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 NH10 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 CH15 CONECT S16 2 C15 C17 CONECT C17 3 S16 N18 N19 CONECT N18 3 C17 1H18 2H18 CONECT N19 2 C14 C17 CONECT C19 4 C18 1H19 2H19 3H19 CONECT C20 4 C18 1H20 2H20 3H20 CONECT C21 3 C18 O2A O2B CONECT O2A 2 C21 OH2A CONECT O2B 1 C21 CONECT OH2A 1 O2A CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H18 1 N18 CONECT 2H18 1 N18 CONECT CH15 1 C15 CONECT NH10 1 N10 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC6 1 C6 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 1HC3 1 C3' CONECT 2HC3 1 C3' CONECT OH4A 1 O4A END HET CAZ 50 HETNAM CAZ ACYLATED CEFTAZIDIME FORMUL CAZ C17 H19 N5 O7 S2 RESIDUE CB1 26 CONECT C 3 C1 C8 1H CONECT C1 3 C C2 N CONECT C2 3 C1 C4 C3 CONECT C4 3 C2 C5 1H4 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 1HN1 2HN1 CONECT O 1 C3 CONECT N6 3 C5 C7 C9 CONECT C7 4 N6 C9 1H7 2H7 CONECT C9 4 N6 C7 1H9 2H9 CONECT N3 3 C8 O3 O4 CONECT O3 1 N3 CONECT O4 1 N3 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H4 1 C4 CONECT 1H 1 C CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 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 H3T C3* CONECT C3* 4 O3* H3* C2* C4* CONECT C2* 4 C3* 1H2* O2* C1* CONECT O2* 2 C2* 2HO* CONECT C1* 4 C2* H1* O4* N1 CONECT O4* 2 C1* C4* CONECT C4* 4 C3* O4* H4* C5* CONECT C5* 4 C4* 1H5* 2H5* O5* 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 H6 C5 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 1HN4 2HN4 CONECT H3T 1 O3* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2HO* 1 O2* CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT H6 1 C6 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 END HET CB2 35 HETSYN CB2 5-BROMO-CYTIDINEMONOPHOSPHATE HETNAM CB2 PHOSPHORIC ACID MONO-[5-(4-AMINO-5-BROMO-2-OXO-2H- HETNAM 2 CB2 PYRIMIDIN-1-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2- HETNAM 3 CB2 YLMETHYL] ESTER FORMUL CB2 C9 H13 N3 O8 BR1 P1 RESIDUE CB3 58 CONECT N1 3 C2 C8A HN1 CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 1HN2 2HN2 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 1H9 2H9 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 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD 2HOE CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT CP1 4 N10 CP2 1HP1 2HP1 CONECT CP2 2 CP1 CP3 CONECT CP3 2 CP2 HP3 CONECT HN1 1 N1 CONECT 1HN2 1 NA2 CONECT 2HN2 1 NA2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 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 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 2HOE 1 OE2 CONECT HO2 1 O2 CONECT 1HP1 1 CP1 CONECT 2HP1 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 OHB1 CONECT OB2 2 B OHB2 CONECT C7 4 B N10 1HC7 2HC7 CONECT N10 3 C7 C11 NH10 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 CH15 CONECT S16 2 C15 C17 CONECT C17 3 S16 N18 N19 CONECT N18 3 C17 1H18 2H18 CONECT N19 2 C14 C17 CONECT C19 4 C18 1H19 2H19 3H19 CONECT C20 4 C18 1H20 2H20 3H20 CONECT C21 3 C18 O2A O2B CONECT O2A 1 C21 CONECT O2B 2 C21 OH2B CONECT OHB1 1 OB1 CONECT OHB2 1 OB2 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT NH10 1 N10 CONECT 1H18 1 N18 CONECT 2H18 1 N18 CONECT CH15 1 C15 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT OH2B 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 H15 C10 N4 O6 B1 S1 RESIDUE CB5 45 CONECT B7 6 C2 B8 B11 B12 H7 CO CONECT CO 10 B7 C1 C2 B4 B8 C21 C22 B24 B27 B28 CONECT B24 5CO C21 B28 B29 H24 CONECT B29 5 B24 B28 B32 B30 H29 CONECT B25 5 C21 B26 B9 B30 H25 CONECT B30 6 B29 B25 B26 B31 B32 H30 CONECT B32 6 B29 B30 B28 B27 B31 H32 CONECT B31 6 B30 B32 C22 B27 B26 H31 CONECT B26 6 B25 B30 B31 C21 C22 H26 CONECT C22 6CO B31 B26 C21 B27 H22 CONECT B27 6CO B32 B31 C22 B28 H27 CONECT B8 6 B7 CO B4 B9 B12 H8 CONECT B4 5CO B8 C1 B9 H4 CONECT B9 7 B25 B8 B4 B12 B5 B10 H9 CONECT B5 5 B9 C1 B6 B10 H5 CONECT B12 6 B7 B8 B9 B11 B10 H12 CONECT B11 6 B7 B12 C2 B6 B10 H11 CONECT B6 6 B5 B11 C1 C2 B10 H6 CONECT C2 6 B7 CO B11 B6 C1 H2 CONECT C1 6CO B4 B5 B6 C2 H1 CONECT B28 6CO B24 B29 B32 B27 H28 CONECT C21 6CO B24 B25 B26 C22 H21 CONECT B10 6 B9 B5 B12 B11 B6 H10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 B4 CONECT H5 1 B5 CONECT H6 1 B6 CONECT H7 1 B7 CONECT H8 1 B8 CONECT H9 1 B9 CONECT H10 1 B10 CONECT H11 1 B11 CONECT H12 1 B12 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 B24 CONECT H25 1 B25 CONECT H26 1 B26 CONECT H27 1 B27 CONECT H28 1 B28 CONECT H29 1 B29 CONECT H30 1 B30 CONECT H31 1 B31 CONECT H32 1 B32 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 1H2A 2H2A 3H2A CONECT C3 3 C2 C4 O3 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 C4A CONECT C4A 4 C4 N 1H4A 2H4A CONECT C5 3 C4 C6 C5A CONECT C5A 4 C5 O4P 1H5A 2H5A CONECT C6 3 N1 C5 H6 CONECT P 4 O1P O2P O3P O4P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O4P 2 C5A P CONECT N 3 C4A CA HN CONECT CA 4 N CB OA C CONECT OA 2 CA HOA CONECT CB 4 CA CG OB 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 2HOD CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT HO3 1 O3 CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT H6 1 C6 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT HN 1 N CONECT HOA 1 OA CONECT HB 1 CB CONECT HOB 1 OB CONECT HOT 1 OT CONECT 2HOD 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 55 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 1H10 2H10 CONECT C11 3 C10 C14 C18 CONECT C14 3 C11 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 4 C16 C18 C19 H17 CONECT C18 2 C11 C17 CONECT C19 3 C17 N20 N21 CONECT N20 3 C19 1H20 2H20 CONECT N21 2 C19 H21 CONECT C31 3 C8 O32 O49 CONECT O32 2 C31 C33 CONECT C33 4 O32 C34 1H33 2H33 CONECT C34 3 C33 C37 C41 CONECT C37 3 C34 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 4 C39 C41 C42 H40 CONECT C41 2 C34 C40 CONECT C42 3 C40 N43 N44 CONECT N43 3 C42 1H43 2H43 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 1H10 1 C10 CONECT 2H10 1 C10 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT 1H20 1 N20 CONECT 2H20 1 N20 CONECT H21 1 N21 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT 1H43 1 N43 CONECT 2H43 1 N43 CONECT H44 1 N44 END HET CBB 55 HETNAM CBB 1-(3-CARBAMIMIDOYL-BENZYL)-1H-INDOLE-2-CARBOXYLIC ACID HETNAM 2 CBB 3-CARBAMIMIDOYL-BENZYLESTER FORMUL CBB C25 H23 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 N33 O38 O39 CONECT O38 1 S1 CONECT O39 1 S1 CONECT N33 3 S1 N32 H33 CONECT N32 3 N33 C39 H32 CONECT C39 3 N32 C54 O37 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 C52 C50 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 H32 1 N32 CONECT H33 1 N33 CONECT H45 1 C45 CONECT H44 1 C44 CONECT H43 1 C43 CONECT H42 1 C42 CONECT H53 1 C53 CONECT H49 1 C49 CONECT H47 1 C47 CONECT H52 1 C52 END HET CBC 37 HETNAM CBC N'-(5-CHLOROBENZOFURAN-2-CARBONYL)-2-(TRIFLUOROMETHYL) HETNAM 2 CBC BENZENESULFONOHYDRAZIDE FORMUL CBC C16 H10 N2 O4 CL1 F3 S1 RESIDUE CBD 71 CONECT C1 3 C2 C14 SA CONECT SA 4 C1 O1A O2A O3A CONECT O1A 1 SA CONECT O2A 1 SA CONECT O3A 2 SA 3HOA CONECT C2 3 C1 C3 N2 CONECT N2 3 C2 1HN2 2HN2 CONECT C3 3 C2 C4 C12 CONECT C4 3 C3 C5 O4 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 C12 O11 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 CB2 CB6 SB CONECT SB 4 CB1 O1B O2B O3B CONECT O1B 1 SB CONECT O2B 1 SB CONECT O3B 2 SB 3HOB 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 NC3 CL 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 CD2 CD6 SD CONECT SD 4 CD1 O1D O2D O3D CONECT O1D 1 SD CONECT O2D 1 SD CONECT O3D 2 SD 3HOD 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 3HOA 1 O3A CONECT 1HN2 1 N2 CONECT 2HN2 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 3HOB 1 O3B CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB6 1 CB6 CONECT HNC 1 NC CONECT HND 1 ND CONECT 3HOD 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 N7 O11 CL1 S3 RESIDUE CBE 29 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 3 C1 C3 O7 CONECT C3 3 C2 C8 S4 CONECT S4 2 C3 C5 CONECT C5 4 S4 C6 1H5 2H5 CONECT C6 4 C5 O7 1H6 2H6 CONECT O7 2 C2 C6 CONECT C8 3 C3 N10 O9 CONECT O9 1 C8 CONECT N10 3 C8 H10 C11 CONECT C11 3 N10 C16 C12 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 H10 1 N10 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 END HET CBE 29 HETSYN CBE 5,6-DIHYDRO-2-METHYL-1,4-OXATHIIN-3-CARBOXANILID; HETSYN 2 CBE CARBOXIN; CBX HETNAM CBE 2-METHYL-N-PHENYL-5,6-DIHYDRO-1,4-OXATHIINE-3- HETNAM 2 CBE CARBOXAMIDE FORMUL CBE C12 H13 N1 O2 S1 RESIDUE CBF 28 CONECT O6 2 HO6 C6 CONECT C6 4 O6 1H6 2H6 C5 CONECT C5 4 C6 H5 O5 C4 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 1HN1 2HN1 CONECT C2 4 C1 H2 O2 C3 CONECT O2 2 C2 HO2 CONECT C3 4 C2 H3 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 H4 O4 CONECT O4 2 C4 HO4 CONECT HO6 1 O6 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H5 1 C5 CONECT HO1 1 O1 CONECT 1HN1 1 N1 CONECT 2HN1 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 8 CONECT C1 2 C2 O1 CONECT O1 1 C1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 3 C2 1H3 2H3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 END HET CBG 8 HETNAM CBG DIMETHYLENE CARBONYL GROUP FORMUL CBG C3 H4 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 1H15 2H15 CONECT C16 4 C14 C17 1H16 2H16 CONECT C17 4 C16 S18 1H17 2H17 CONECT S18 2 C17 C19 CONECT C19 4 S18 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H10 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 3 C22 O25 O24 CONECT O25 1 C23 CONECT O24 2 C23 H24 CONECT H24 1 O24 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H20 1 C20 CONECT 2H10 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 N15 CONECT 2H15 1 N15 CONECT H14 1 C14 CONECT H11 1 O11 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 O4' 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 1H6 2H6 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' 1H6' 2H6' 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 1H6 1 C6 CONECT 2H6 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 1H6' 1 C6' CONECT 2H6' 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 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 3 C9 O18 O19 CONECT N11 3 C1 C12 C15 CONECT C12 4 N11 C13 1H12 2H12 CONECT C13 4 C12 CL14 1H13 2H13 CONECT CL14 1 C13 CONECT C15 4 N11 C16 1H15 2H15 CONECT C16 4 C15 CL17 1H16 2H16 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT HO9 1 O19 END HET CBL 38 HETNAM CBL CHLORAMBUCIL FORMUL CBL C14 H19 N1 O2 CL2 RESIDUE CBM 7 CONECT C1 3 O1 O2 C2 CONECT C2 4 C1 1H2 2H2 3H2 CONECT O1 1 C1 CONECT O2 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 END HET CBM 7 HETNAM CBM CARBOXYMETHYL GROUP FORMUL CBM C2 H3 O2 RESIDUE CBN 86 CONECT C7 4 O1 1H7 2H7 3H7 CONECT C8 4 C24 1H8 2H8 3H8 CONECT C12 4 C24 1H12 2H12 3H12 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 3CL1 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 1H25 2H25 CONECT C26 3 C25 C29 H26 CONECT C29 3 C26 C30 C34 CONECT C30 4 C29 1H30 2H30 3H30 CONECT C34 4 C29 1H34 2H34 3H34 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 1H6 2H6 3H6 CONECT C10 3 O2 C3 O10 CONECT O10 1 C10 CONECT O11 2 C22 H11 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT HN2 1 N2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H21 1 C21 CONECT H11 1 O11 CONECT H22 1 C22 CONECT H13 1 C13 CONECT H23 1 C23 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT H35 1 C35 CONECT H33 1 C33 CONECT H5 1 O5 CONECT HN1 1 N1 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H9 1 O9 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H26 1 C26 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 END HET CBN 86 HETNAM CBN CLOROBIOCIN FORMUL CBN C35 H37 N2 O11 CL1 RESIDUE CBO 91 CONECT C1 4 C2 C10 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 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 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 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 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 C23 C28 CONECT C18 4 C13 C17 C20 H18 CONECT C19 4 C10 1H19 2H19 3H19 CONECT C20 4 C18 C21 1H20 2H20 CONECT C21 4 C20 C22 C33 C34 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C17 C22 1H23 2H23 CONECT C24 4 C4 1H24 2H24 3H24 CONECT C25 4 C4 1H25 2H25 3H25 CONECT C26 4 C8 1H26 2H26 3H26 CONECT C27 4 C14 1H27 2H27 3H27 CONECT C28 4 C17 1H28 2H28 3H28 CONECT C29 3 C30 O3 O29 CONECT C30 4 C29 C31 1H30 2H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 3 C31 O32 O33 CONECT C33 3 C21 O34 O35 CONECT C34 4 C21 1H34 2H34 3H34 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 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 IHO1 CONECT N2 3 O1 C3 1HN2 CONECT C3 3 N2 O4 C5 CONECT O4 1 C3 CONECT C5 4 C3 C6 1HC5 2HC5 CONECT C6 4 C5 C7 C11 S12 CONECT C7 4 C6 C8 1HC7 2HC7 CONECT C8 4 C7 O9 1HC8 2HC8 CONECT O9 2 C8 C10 CONECT C10 4 O9 C11 1H10 2H10 CONECT C11 4 C6 C10 1H11 2H11 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 1H16 CONECT C17 3 C16 C18 1H17 CONECT C18 3 C17 C19 O21 CONECT C19 3 C18 C20 1H19 CONECT C20 3 C15 C19 1H20 CONECT O21 2 C18 C22 CONECT C22 3 O21 C23 C27 CONECT C23 3 C22 C24 1H23 CONECT C24 3 C23 C25 1H24 CONECT C25 3 C24 C26 CL28 CONECT C26 3 C25 C27 1H26 CONECT C27 3 C22 C26 1H27 CONECT CL28 1 C25 CONECT IHO1 1 O1 CONECT 1HN2 1 N2 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H16 1 C16 CONECT 1H17 1 C17 CONECT 1H19 1 C19 CONECT 1H20 1 C20 CONECT 1H23 1 C23 CONECT 1H24 1 C24 CONECT 1H26 1 C26 CONECT 1H27 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 N1 O6 CL1 S1 RESIDUE CBQ 26 CONECT O1 2 HO1 P1 CONECT P1 4 O1 O2 O3 C1 CONECT O2 1 P1 CONECT O3 2 P1 HO3 CONECT C1 4 P1 H1 N1 P2 CONECT N1 3 C1 HN1 C2 CONECT C2 3 N1 N2 C6 CONECT N2 2 C2 C3 CONECT C3 3 N2 H3 C4 CONECT C4 3 C3 CL1 C5 CONECT CL1 1 C4 CONECT C5 3 C4 H5 C6 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- HETSYN 2 CBQ BISPHOSPHONATE HETNAM CBQ [(5-CHLORO-PYRIDIN-2-YLAMINO)-PHOSPHONO-METHYL]- HETNAM 2 CBQ PHOSPHONIC ACID FORMUL CBQ C6 H9 N2 O6 CL1 P2 RESIDUE CBR 34 CONECT BR 1 C5 CONECT P 4 O5* O1P O3P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT N1 3 C1* C6 C2 CONECT C6 3 N1 H6 C5 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT N4 3 C4 1H4 2H4 CONECT C5 3BR C6 C4 CONECT C2* 4 C3* 1H2* 2H2* C1* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 3HOP CONECT H3T 1 O3* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT H6 1 C6 CONECT 1H4 1 N4 CONECT 2H4 1 N4 END HET CBR 34 HETNAM CBR 5-BROMO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE FORMUL CBR C9 H13 N3 O7 BR1 P1 RESIDUE CBS 57 CONECT AC1 4AC2 AO1 AO5 AH1 CONECT AC2 4AC1 AC3 AN2 AH2 CONECT AC3 4AC2 AC4 AO3 AH3 CONECT AC4 4AC3 AC5 AO4 AH4 CONECT AC5 4AC4 AC6 AO5 AH5 CONECT AC6 4AC5 AO6 AH61 AH62 CONECT AC7 3AC8 AN2 AO7 CONECT AC8 4AC7 AH81 AH82 AH83 CONECT AN2 3AC2 AC7 AHN2 CONECT AO1 2AC1 BC4 CONECT AO3 2AC3 AHO3 CONECT AO4 2AC4 AHO4 CONECT AO5 2AC1 AC5 CONECT AO6 2AC6 AHO6 CONECT AO7 1AC7 CONECT BC1 4BC2 BO1 BO5 BH1 CONECT BC2 4BC1 BC3 BN2 BH2 CONECT BC3 4BC2 BC4 BO3 BH3 CONECT BC4 4AO1 BC3 BC5 BH4 CONECT BC5 4BC4 BC6 BO5 BH5 CONECT BC6 4BC5 BO6 BH61 BH62 CONECT BC7 3BC8 BN2 BO7 CONECT BC8 4BC7 BH81 BH82 BH83 CONECT BN2 3BC2 BC7 BHN2 CONECT BO1 2BC1 BHO1 CONECT BO3 2BC3 BHO3 CONECT BO5 2BC1 BC5 CONECT BO6 2BC6 BHO6 CONECT BO7 1BC7 CONECT AH1 1AC1 CONECT AH2 1AC2 CONECT AH3 1AC3 CONECT AH4 1AC4 CONECT AH5 1AC5 CONECT AH61 1AC6 CONECT AH62 1AC6 CONECT AH81 1AC8 CONECT AH82 1AC8 CONECT AH83 1AC8 CONECT AHN2 1AN2 CONECT AHO3 1AO3 CONECT AHO4 1AO4 CONECT AHO6 1AO6 CONECT BH1 1BC1 CONECT BH2 1BC2 CONECT BH3 1BC3 CONECT BH4 1BC4 CONECT BH5 1BC5 CONECT BH61 1BC6 CONECT BH62 1BC6 CONECT BH81 1BC8 CONECT BH82 1BC8 CONECT BH83 1BC8 CONECT BHN2 1BN2 CONECT BHO1 1BO1 CONECT BHO3 1BO3 CONECT BHO6 1BO6 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 3CL3 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 1H17 2H17 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 1H1 2H1 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H20 1 N20 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET CBT 35 HETNAM CBT N,N-BIS(4-CHLOROBENZYL)-1H-1,2,3,4-TETRAAZOL-5-AMINE FORMUL CBT C15 H13 N5 CL2 RESIDUE CBX 4 CONECT C 2 O1 O2 CONECT O1 1 C CONECT O2 2 C HO2 CONECT HO2 1 O2 END HET CBX 4 HETNAM CBX CARBOXY GROUP FORMUL CBX C1 H1 O2 RESIDUE CBZ 17 CONECT C 2 O1 O2 CONECT O1 1 C CONECT O2 2 C C1' CONECT C1' 4 O2 C1 1H1' 2H1' 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 1H1' 1 C1' CONECT 2H1' 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 17 HETNAM CBZ CARBOBENZOXY GROUP FORMUL CBZ C8 H7 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 1HC1 CONECT N1 3 C1 C3 1HN1 CONECT C0 4 C3 N2 C4 1HC0 CONECT C3 3 N1 C0 O2 CONECT O2 1 C3 CONECT N2 3 C0 C12 1HN2 CONECT C4 4 C0 C5 1HC4 2HC4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C5 C8 1HC6 CONECT C7 3 C5 C9 1HC7 CONECT C8 3 P1 C6 C10 CONECT C9 3 C7 C10 1HC9 CONECT C10 3 C8 C9 O3 CONECT O3 2 C10 C28 CONECT C11 4 C1 1H11 2H11 3H11 CONECT C12 3 N2 C13 O4 CONECT C13 4 C12 1H13 2H13 3H13 CONECT O4 1 C12 CONECT O5 2 C17 C20 CONECT C14 3 C1 C15 C19 CONECT C15 3 C14 C16 1H15 CONECT C16 3 C15 C17 C27 CONECT C17 3 O5 C16 C18 CONECT C18 3 C17 C19 1H18 CONECT C19 3 C14 C18 1H19 CONECT C20 4 O5 C21 1H20 2H20 CONECT C21 4 C20 C22 C26 1H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C21 C25 1H26 2H26 CONECT C27 3 C16 N3 O6 CONECT N3 3 C27 1HN3 2HN3 CONECT O6 1 C27 CONECT C28 4 O3 C29 1H28 2H28 CONECT C29 3 C28 O7 O8 CONECT O7 1 C29 CONECT O8 2 C29 HXT CONECT 1H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H18 1 C18 CONECT 1H19 1 C19 CONECT 1H15 1 C15 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT 1HC1 1 C1 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1HN1 1 N1 CONECT 1HC0 1 C0 CONECT 1HN2 1 N2 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 1HC7 1 C7 CONECT 1HC6 1 C6 CONECT 1HC9 1 C9 CONECT H10 1 O10 CONECT HR1 1 OR1 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT HXT 1 O8 END HET CC0 81 HETNAM CC0 (4-{2-ACETYLAMINO-2-[1-(3-CARBAMOYL-4- HETNAM 2 CC0 CYCLOHEXYLMETHOXY-PHENYL)-ETHYLCARBAMOYL}-ETHYL}-2- HETNAM 3 CC0 PHOSPHONO-PHENOXY)-ACETIC ACID FORMUL CC0 C29 H38 N3 O10 P1 RESIDUE CC1 86 CONECT C1 4 N1 C11 C14 1HC1 CONECT N1 3 C1 C2 1HN1 CONECT C2 3 N1 CO O3 CONECT CO 4 C2 N2 C4 1HCO CONECT N2 3 CO C12 1HN2 CONECT C12 3 N2 C13 O4 CONECT C13 4 C12 1H13 2H13 3H13 CONECT O4 1 C12 CONECT C4 4 CO C5 1HC4 2HC4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C5 C8 1HC6 CONECT C8 3 C6 P2 C10 CONECT P2 4 C8 OR1 OR2 OR3 CONECT OR1 2 P2 1HR1 CONECT OR2 1 P2 CONECT OR3 2 P2 1HR3 CONECT C10 3 C8 P1 C9 CONECT P1 4 C10 OR4 OR5 OR6 CONECT OR4 2 P1 1HR4 CONECT OR5 2 P1 1HR5 CONECT OR6 1 P1 CONECT C9 3 C10 C7 1HC9 CONECT C7 3 C5 C9 1HC7 CONECT O3 1 C2 CONECT C11 4 C1 C30 1H11 2H11 CONECT C30 4 C11 C28 1H30 2H30 CONECT C28 4 C30 C31 1H28 2H28 CONECT C31 4 C28 C19 1H31 2H31 CONECT C19 3 C31 C18 C14 CONECT C18 3 C19 C17 1H18 CONECT C17 3 C18 O5 C16 CONECT O5 2 C17 C20 CONECT C20 4 O5 C21 1H20 2H20 CONECT C21 4 C20 C22 C26 1H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C21 C25 1H26 2H26 CONECT C16 3 C17 C15 C27 CONECT C15 3 C16 C14 1H15 CONECT C14 3 C1 C19 C15 CONECT C27 3 C16 N3 O6 CONECT N3 3 C27 1HN3 2HN3 CONECT O6 1 C27 CONECT 1H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT 1H15 1 C15 CONECT 1H18 1 C18 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1HC1 1 C1 CONECT 1HN1 1 N1 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1HCO 1 CO CONECT 1HN2 1 N2 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 1HC6 1 C6 CONECT 1HC7 1 C7 CONECT 1HC9 1 C9 CONECT 1HR3 1 OR3 CONECT 1HR1 1 OR1 CONECT 1HR5 1 OR5 CONECT 1HR4 1 OR4 END HET CC1 86 HETNAM CC1 {4-[2-ACETYLAMINO-2-(3-CARBAMOYL-2-CYCLOHEXYLMETHOXY- HETNAM 2 CC1 6,7,8,9-TETRAHYDRO-5H-BENZOCYCLOHEPTEN-5YLCARBAMOYL)- HETNAM 3 CC1 ETHYL]-2-PHOSPHONO-PHENYL}-PHOSPHONIC ACID FORMUL CC1 C30 H41 N3 O10 P2 RESIDUE CC3 48 CONECT O27 1 C26 CONECT C26 3 O27 N25 C28 CONECT C28 4 C26 C30 C29 H28 CONECT C30 4 C28 C29 1H30 2H30 CONECT C29 4 C28 C30 1H29 2H29 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 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H29 1 C29 CONECT 2H29 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- HETNAM 2 CC3 2-YL)AMINO]PHENYL}CYCLOPROPANECARBOXAMIDE FORMUL CC3 C21 H18 N5 O1 F3 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 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 CONECT H13 1 N12 END HET CCA 44 HETSYN CCA COCAINE HETNAM CCA 2-BENZOYLOXY-8-METHYL-8-AZA-BICYCLO[3.2.1]OCTANE-3- HETNAM 2 CCA CARBOXYLIC 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 C10 C7 H5 CONECT C6 4 N1 C22 C20 H6 CONECT C7 4 C5 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C5 C9 1H10 2H10 CONECT C20 4 C6 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C6 C21 1H22 2H22 CONECT H2 1 C2 CONECT H5 1 C5 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H6 1 C6 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 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 O2* O3* O1C O2C CONECT O1C 1 PC CONECT O2C 2 PC 2HOC CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1H4 2H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT 1H4 1 N4 CONECT 2H4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 2HOC 1 O2C CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H2* 1 C2* CONECT H1* 1 C1* 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 1H2C 2H2C CONECT C3 4 C2 O4 1H3C 2H3C CONECT O4 2 C3 C5 CONECT C5 3 O4 O7 N6 CONECT O7 1 C5 CONECT C8 4 N1 1H8C 2H8C 3H8C CONECT C9 4 N1 1H9C 2H9C 3H9C CONECT C10 4 N1 1H10 2H10 3H10 CONECT N6 3 C5 1H6N 2H6N CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 3H8C 1 C8 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 3H9C 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 1H6N 1 N6 CONECT 2H6N 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 RESIDUE CCG 158 CONECT OCD 2 CCC CBX CONECT CBC 4 CBA 3HBC 2HBC 1HBC CONECT CAN 4 CAM OAS CAO HAN CONECT CCV 4 SDF 3HCV 2HCV 1HCV CONECT SDF 2 CCV SDE CONECT SDE 2 SDF SDD CONECT SDD 2 SDE CCU CONECT CCU 4 SDD CCT 2HCU 1HCU CONECT CCT 3 CCU CCS HCT CONECT CCS 3 CCT CCN CCR CONECT CCR 3 CCS CCG CCQ CONECT CCQ 3 CCR CCP NDC CONECT NDC 3 CCQ CCW HNDC CONECT CCW 3 NDC ODB ODA CONECT ODA 1 CCW CONECT ODB 2 CCW CCX CONECT CCX 4 ODB 3HCX 2HCX 1HCX CONECT CCP 3 CCQ CCO OCZ CONECT OCZ 1 CCP CONECT CCO 4 CCP CCN 2HCO 1HCO CONECT CCN 4 CCS CCO CCM OCY 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 OAK CAB HAA CONECT CAB 4 CAA CAC OAH HAB CONECT CAC 4 CAB CAD OAI HAC CONECT OAI 2 CAC HOAI CONECT OAH 2 CAB CBV CONECT CBV 4 OAH CBW OCF HBV CONECT CBW 4 CBV CBX 2HBW 1HBW CONECT CBX 4 OCD CBW CBY HBX CONECT CCC 4 OCD 3HCC 2HCC 1HCC CONECT OCF 2 CBV CBZ CONECT CBZ 4 OCF CBY 2HBZ 1HBZ CONECT CBY 4 CBX CBZ NCE HBY CONECT NCE 3 CBY CCA HNCE CONECT CCA 4 NCE CCB 2HCA 1HCA CONECT CCB 4 CCA 3HCB 2HCB 1HCB CONECT OAK 2 CAA CAE CONECT CAE 4 OAK CAF CAD HAE CONECT CAF 4 CAE 3HAF 2HAF 1HAF 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 2HAM 1HAM CONECT OAS 2 CAN HOAS CONECT OAT 2 CAL CAP CONECT CAP 4 OAT CAO CAQ HAP CONECT CAQ 4 CAP 3HAQ 2HAQ 1HAQ 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 CAY CBA CONECT CBA 3 CBC CAZ CAV CONECT CAV 3 CBA CAW IBI CONECT IBI 1 CAV CONECT CAY 3 CAZ OBG CAX CONECT OBG 2 CAY CBE CONECT CBE 4 OBG 3HBE 2HBE 1HBE CONECT CAX 3 CAY OBF CAW CONECT OBF 2 CAX CBD CONECT CBD 4 OBF 3HBD 2HBD 1HBD 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 3HBO 2HBO 1HBO CONECT CBM 4 CBN OBT CBL HBM CONECT OBT 2 CBM HOBT CONECT CBL 4 CBM CBK OBS HBL CONECT OBS 2 CBL CBP CONECT CBP 4 OBS 3HBP 2HBP 1HBP CONECT CBK 4 CBJ CBL OBR HBK CONECT OBR 2 CBK HOBR CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 3HBC 1 CBC CONECT HAN 1 CAN CONECT 1HCV 1 CCV CONECT 2HCV 1 CCV CONECT 3HCV 1 CCV CONECT 1HCU 1 CCU CONECT 2HCU 1 CCU CONECT HCT 1 CCT CONECT HNDC 1 NDC CONECT 1HCX 1 CCX CONECT 2HCX 1 CCX CONECT 3HCX 1 CCX CONECT 1HCO 1 CCO CONECT 2HCO 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 1HBW 1 CBW CONECT 2HBW 1 CBW CONECT HBX 1 CBX CONECT 1HCC 1 CCC CONECT 2HCC 1 CCC CONECT 3HCC 1 CCC CONECT 1HBZ 1 CBZ CONECT 2HBZ 1 CBZ CONECT HBY 1 CBY CONECT HNCE 1 NCE CONECT 1HCA 1 CCA CONECT 2HCA 1 CCA CONECT 1HCB 1 CCB CONECT 2HCB 1 CCB CONECT 3HCB 1 CCB CONECT HAE 1 CAE CONECT 1HAF 1 CAF CONECT 2HAF 1 CAF CONECT 3HAF 1 CAF CONECT HAD 1 CAD CONECT HNAJ 1 NAJ CONECT HAL 1 CAL CONECT 1HAM 1 CAM CONECT 2HAM 1 CAM CONECT HOAS 1 OAS CONECT HAP 1 CAP CONECT 1HAQ 1 CAQ CONECT 2HAQ 1 CAQ CONECT 3HAQ 1 CAQ CONECT HAO 1 CAO CONECT 1HBE 1 CBE CONECT 2HBE 1 CBE CONECT 3HBE 1 CBE CONECT 1HBD 1 CBD CONECT 2HBD 1 CBD CONECT 3HBD 1 CBD CONECT HBJ 1 CBJ CONECT HBN 1 CBN CONECT 1HBO 1 CBO CONECT 2HBO 1 CBO CONECT 3HBO 1 CBO CONECT HBM 1 CBM CONECT HOBT 1 OBT CONECT HBL 1 CBL CONECT 1HBP 1 CBP CONECT 2HBP 1 CBP CONECT 3HBP 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)- HETSYN 2 CCG 5-(ETHYLAMINO)-4-METHOXYTETRAHYDRO-2H-PYRAN-2-YL]OXY}- HETSYN 3 CCG 4-HYDROXY-6-{[(2S,9R,13R)-9-HYDROXY-12- HETSYN 4 CCG [(METHOXYCARBONYL)AMINO]-13-[2-(METHYLTRISULFANYL) HETSYN 5 CCG ETHYL]-11-OXOBICYCLO[7.3.1]TRIDEC-1(12)-ENE-3,7-DIYN- HETSYN 6 CCG 2-YL]OXY}-2-METHYLTETRAHYDRO-2H-PYRAN-3-YL]AMINO}OXY)- HETSYN 7 CCG 4-HYDROXY-2-METHYLTETRAHYDRO-2H-PYRAN-3-YL] 4-{[(2S, HETSYN 8 CCG 3R,4R,5S,6S)-3,5-DIHYDROXY-4-METHOXY-6- HETSYN 9 CCG METHYLTETRAHYDRO-2H-PYRAN-2-YL]OXY}-3-IODO-5,6- HETSYN 10 CCG DIMETHOXY-2-METHYLBENZENECARBOTHIOATE' HETNAM CCG CALICHEAMICIN GAMMA-1 FORMUL CCG C55 H74 N3 O21 I1 S4 RESIDUE CCH 73 CONECT FE 4 N A N B N C N D CONECT N A 3FE C1A C4A CONECT N B 3FE C1B C4B CONECT N C 3FE C1C C4C CONECT N D 3FE C4D C1D CONECT C1A 3 N A CHA C2A CONECT CHA 3 C1A C4D HHA CONECT C4D 3 N D CHA C3D CONECT C1B 3 N B CHB C2B CONECT CHB 3 C1B C4A HHB CONECT C4A 3 N A CHB C3A CONECT C1C 3 N C CHC C2C CONECT CHC 3 C1C C4B HHC CONECT C4B 3 N B CHC C3B CONECT C1D 3 N D CHD C2D CONECT CHD 3 C1D C4C HHD CONECT C4C 3 N C CHD C3C CONECT C2A 3 C1A CAA C3A CONECT CAA 4 C2A CBA 1HAA 2HAA CONECT C3A 3 C4A C2A CMA CONECT CMA 4 C3A 1HMA 2HMA 3HMA CONECT CBA 4 CAA CGA 1HBA 2HBA CONECT CGA 3 CBA O1A O2A CONECT O1A 2 CGA AHO1 CONECT O2A 1 CGA CONECT C2B 3 C1B CMB C3B CONECT CMB 4 C2B 1HMB 2HMB 3HMB 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 1HMC 2HMC 3HMC CONECT C3C 3 C4C C2C CAC CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC 1HBC 2HBC CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D 1HMD 2HMD 3HMD CONECT C3D 3 C4D C2D CAD CONECT CAD 4 C3D CBD 1HAD 2HAD CONECT CBD 4 CAD CGD 1HBD 2HBD CONECT CGD 3 CBD O1D O2D CONECT O1D 2 CGD DHO1 CONECT O2D 1 CGD CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT AHO1 1 O1A CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT HAB 1 CAB CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT HAC 1 CAC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HBD 1 CBD CONECT 2HBD 1 CBD CONECT DHO1 1 O1D END HET CCH 73 HETSYN CCH CLOROCRUORO HEM HETNAM CCH [7-ETHENYL-12-FORMYL-3,8,13,17-TERTRAMETHYL-21H,23H- HETNAM 2 CCH PORPHINE-2,18-DIPROPANOATO(2)-N21,N22,N23,N24]IRON FORMUL CCH C33 H30 N4 O5 FE1 RESIDUE CCI 120 CONECT C1D 4 OCD OD C2D H1D CONECT C2D 4 C1D O2D H2D C3D CONECT C3D 4 C2D H3D O3D C4D CONECT C4D 4 C3D H4D O4D C5D CONECT C5D 4 C4D H5D OD C6D CONECT C6D 4 C5D 1H6D 2H6D 3H6D CONECT OCD 2 C1D C4C CONECT O2D 2 C2D 2HOD CONECT O3D 2 C3D C7D CONECT O4D 2 C4D 4HOD CONECT OD 2 C1D C5D CONECT C7D 4 O3D 1H7D 2H7D 3H7D CONECT C3C 3 C2C C4C 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 1H8C 2H8C 3H8C CONECT O6C 2 C6C C9C CONECT C9C 4 O6C 1H9C 2H9C 3H9C CONECT C7C 4 C2C 1H7C 2H7C 3H7C CONECT CBC 3 C1C OBC SBC CONECT OBC 1 CBC CONECT SBC 2 CBC C4B CONECT C1B 4 OAB C2B OB H1B CONECT C2B 4 C1B C3B 1H2B 2H2B CONECT C3B 4 C2B C4B H3B O3B CONECT C4B 4 SBC C3B C5B H4B CONECT C5B 4 C4B OB C6B H5B CONECT C6B 4 C5B 1H6B 2H6B 3H6B CONECT OAB 2 C1B NAB CONECT O3B 2 C3B 3HOB CONECT OB 2 C1B C5B CONECT C1A 4 C2A OA H1A ORA CONECT C2A 4 C1A C3A H2A OEA CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A H4A NAB CONECT C5A 4 C4A OA C6A H5A CONECT C6A 4 C5A 1H6A 2H6A 3H6A CONECT ORA 2 C1A CAN CONECT OEA 2 C2A C1E CONECT O3A 2 C3A 3HOA CONECT NAB 3 OAB C4A HAB CONECT OA 2 C1A C5A CONECT CAN 4 ORA 1HAN 2HAN 3HAN CONECT C1E 4 OEA C2E H1E OE CONECT C2E 4 C1E C3E 2H2E 1H2E CONECT C3E 4 C2E O3E H3E C4E CONECT C4E 4 C3E C5E H4E N4E CONECT C5E 4 C4E OE 1H5E 2H5E CONECT O3E 2 C3E C6E CONECT C6E 4 O3E 1H6E 2H6E 3H6E CONECT N4E 3 C4E C7E 2HNE CONECT C7E 4 N4E C8E 1H7E 2H7E CONECT C8E 4 C7E 1H8E 2H8E 3H8E 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 2HOD 1 O2D CONECT 4HOD 1 O4D CONECT 1H6D 1 C6D CONECT 2H6D 1 C6D CONECT 3H6D 1 C6D CONECT 1H7D 1 C7D CONECT 2H7D 1 C7D CONECT 3H7D 1 C7D CONECT 1H7C 1 C7C CONECT 2H7C 1 C7C CONECT 3H7C 1 C7C CONECT 1H8C 1 C8C CONECT 2H8C 1 C8C CONECT 3H8C 1 C8C CONECT 1H9C 1 C9C CONECT 2H9C 1 C9C CONECT 3H9C 1 C9C CONECT H1B 1 C1B CONECT 1H2B 1 C2B CONECT 2H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT 1H6B 1 C6B CONECT 2H6B 1 C6B CONECT 3H6B 1 C6B CONECT 3HOB 1 O3B CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT 3HOA 1 O3A CONECT 1H6A 1 C6A CONECT 2H6A 1 C6A CONECT 3H6A 1 C6A CONECT HAB 1 NAB CONECT 1HAN 1 CAN CONECT 2HAN 1 CAN CONECT 3HAN 1 CAN CONECT H1E 1 C1E CONECT 1H2E 1 C2E CONECT 2H2E 1 C2E CONECT H3E 1 C3E CONECT 1H6E 1 C6E CONECT 2H6E 1 C6E CONECT 3H6E 1 C6E CONECT H4E 1 C4E CONECT 2HNE 1 N4E CONECT 1H7E 1 C7E CONECT 2H7E 1 C7E CONECT 1H8E 1 C8E CONECT 2H8E 1 C8E CONECT 3H8E 1 C8E CONECT 1H5E 1 C5E CONECT 2H5E 1 C5E END HET CCI 120 HETNAM CCI CALICHEAMICIN GAMMA-1-I FORMUL CCI C38 H61 N2 O17 I1 S1 RESIDUE CCM 21 CONECT CH2 4 CA 1HH2 2HH2 3HH2 CONECT CA 4 CH2 CB1 CB2 C CONECT CB1 4 CA CG1 1HB1 2HB1 CONECT CB2 4 CA CG2 1HB2 2HB2 CONECT CG1 4 CB1 CG2 1HG1 2HG1 CONECT CG2 4 CB2 CG1 1HG2 2HG2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HH2 1 CH2 CONECT 2HH2 1 CH2 CONECT 3HH2 1 CH2 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 1HG2 1 CG2 CONECT 2HG2 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 1H2 2H2 3H2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 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 CL5 C6 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 1H1B 2H1B 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 1H1B 1 C1B CONECT 2H1B 1 C1B CONECT HO2 1 O2 END HET CCO 24 HETNAM CCO CARBOXYMETHYLTHIO-3-(3-CHLOROPHENYL)-1,2,4-OXADIAZOL FORMUL CCO C10 H7 N2 O3 CL1 S1 RESIDUE CCP 19 CONECT P 4 O1P O2P O3P C1 CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT C1 4 P C2 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 1H4 2H4 3H4 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 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 PS1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 O3 H3 C4 CONECT C4 4 C3 1H4 2H4 N5 CONECT N5 4 C4 C5C C5B C5A CONECT C5C 4 N5 1H5C 2H5C 3H5C CONECT C5B 4 N5 1H5B 2H5B 3H5B CONECT C5A 4 N5 1H5A 2H5A 3H5A CONECT O3 2 C3 HO3 CONECT PS1 2 C1 PC2 CONECT PC2 4PS1 1H1 2H1 PC3 CONECT PC3 4PC2 1H3 2H3 PN4 CONECT PN4 3PC3 HN4 PC5 CONECT PC5 3PN4 PO5 PC6 CONECT PO5 1PC5 CONECT PC6 4PC5 1H6 2H6 PC7 CONECT PC7 4PC6 1H7 2H7 PN8 CONECT PN8 3PC7 HN8 PC9 CONECT PC9 3PN8 PO9 PC10 CONECT PO9 1PC9 CONECT PC10 4PC9 H10 PO10 PC11 CONECT PO10 2PC10 H1 CONECT PC11 4PC10 PC13 PC14 PC12 CONECT PC13 4PC11 1H13 2H13 3H13 CONECT PC14 4PC11 1H14 2H14 3H14 CONECT PC12 4PC11 1H12 2H12 AO6 CONECT AO6 2PC12 AP2 CONECT AP2 4AO6 AO4 AO5 AO3 CONECT AO4 1AP2 CONECT AO5 1AP2 CONECT AO3 2AP2 AP1 CONECT AP1 4AO3 AO1 AO2 AO5* CONECT AO1 1AP1 CONECT AO2 2AP1 HO2 CONECT AO5* 2AP1 AC5* CONECT AC5* 4AO5* 1H5* 2H5* AC4* CONECT AC4* 4AC5* H4* AO4* AC3* CONECT AC3* 4AC4* AC2* H3* AO3* CONECT AO3* 2AC3* AP3* CONECT AP3* 4AO3* AO7 AO8 AO9 CONECT AO7 1AP3* CONECT AO8 2AP3* HO8 CONECT AO9 2AP3* HO9 CONECT AC2* 4AC3* AC1* H2* AO2* CONECT AO2* 2AC2* H4 CONECT AC1* 4AC2* AO4* H1* AN9 CONECT AO4* 2AC4* AC1* CONECT AN9 3AC1* AC8 AC4 CONECT AC4 3AN9 AC5 AN3 CONECT AC5 3AC4 AN7 AC6 CONECT AN7 2AC5 AC8 CONECT AC8 3AN9 AN7 H8 CONECT AC6 3AC5 AN1 AN6 CONECT AN6 3AC6 1HN6 2HN6 CONECT AN1 2AC6 AC2 CONECT AC2 3AN1 AN3 H2 CONECT AN3 2AC4 AC2 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1PC2 CONECT 2H1 1PC2 CONECT 1H3 1PC3 CONECT 2H3 1PC3 CONECT HN4 1PN4 CONECT 1H6 1PC6 CONECT 2H6 1PC6 CONECT 1H7 1PC7 CONECT 2H7 1PC7 CONECT HN8 1PN8 CONECT H10 1PC10 CONECT H1 1PO10 CONECT 1H13 1PC13 CONECT 2H13 1PC13 CONECT 3H13 1PC13 CONECT 1H14 1PC14 CONECT 2H14 1PC14 CONECT 3H14 1PC14 CONECT 1H12 1PC12 CONECT 2H12 1PC12 CONECT HO2 1AO2 CONECT 1H5* 1AC5* CONECT 2H5* 1AC5* CONECT H4* 1AC4* CONECT H1* 1AC1* CONECT H8 1AC8 CONECT H2 1AC2 CONECT 1HN6 1AN6 CONECT 2HN6 1AN6 CONECT H2* 1AC2* CONECT H4 1AO2* CONECT H3* 1AC3* CONECT HO8 1AO8 CONECT HO9 1AO9 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5C 1 C5C CONECT 2H5C 1 C5C CONECT 3H5C 1 C5C CONECT 1H5B 1 C5B CONECT 2H5B 1 C5B CONECT 3H5B 1 C5B CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 3H5A 1 C5A END HET CCQ 107 HETSYN CCQ O5'-(4-(3-{2-[2-((R)-3-HYDROXY-4-(TRIMETHYLAMMONIO)-1- HETSYN 2 CCQ OXO-BUTYL)SULFANYL-ETHYLCARBAMOYL]-ETHYLCARBAMOYL}-(R) HETSYN 3 CCQ -3-HYDROXY-2,2-DIMETHYL-PROPYL)-1-HYDROXY-3-OXIDO-1,3- HETSYN 4 CCQ DIOXO-2,4-DIOXA-1,3-DIPHOSPHABUT-1-YL) 3'-PHOSPHO- HETSYN 5 CCQ ADENOSINE 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 1H52 CONECT C53 3 C52 C54 1H53 CONECT C55 3 C56 C54 1H55 CONECT C56 3 C51 C55 1H56 CONECT C54 3 C53 C55 C57 CONECT C57 3 C54 N58 N59 CONECT N58 3 C57 1H58 2H58 CONECT N59 2 C57 1H59 CONECT C44 4 C51 C41 1H44 2H44 CONECT C41 4 C44 N40 C42 1H41 CONECT N40 3 C41 C35 1H40 CONECT C42 3 C41 O43 N60 CONECT O43 1 C42 CONECT N60 3 C42 C61 C65 CONECT C61 4 N60 C62 1H61 2H61 CONECT C62 4 C61 C63 1H62 2H62 CONECT C63 4 C62 C64 1H63 2H63 CONECT C64 4 C63 C65 1H64 2H64 CONECT C65 4 N60 C64 1H65 2H65 CONECT N23 3 S20 C30 1H23 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 1H15 CONECT C16 3 C11 C15 C10 CONECT C17 4 C12 1H17 2H17 3H17 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C10 4 C16 1H10 2H10 3H10 CONECT O11 2 C14 C19 CONECT C19 4 O11 1H19 2H19 3H19 CONECT C30 4 N23 C31 C35 1H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 3 C31 O33 O34 CONECT O33 1 C32 CONECT O34 2 C32 1H34 CONECT C35 3 N40 C30 O36 CONECT O36 1 C35 CONECT 1H65 1 C65 CONECT 2H65 1 C65 CONECT 1H64 1 C64 CONECT 2H64 1 C64 CONECT 1H63 1 C63 CONECT 2H63 1 C63 CONECT 1H62 1 C62 CONECT 2H62 1 C62 CONECT 1H61 1 C61 CONECT 2H61 1 C61 CONECT 1H58 1 N58 CONECT 2H58 1 N58 CONECT 1H59 1 N59 CONECT 1H52 1 C52 CONECT 1H53 1 C53 CONECT 1H55 1 C55 CONECT 1H56 1 C56 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 1H41 1 C41 CONECT 1H40 1 N40 CONECT 1H34 1 O34 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H30 1 C30 CONECT 1H23 1 N23 CONECT 1H15 1 C15 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 END HET CCR 81 HETSYN CCR CRC200 (CHIRON-BEHRING) HETNAM CCR [N-[N-(4-METHOXY-2,3,6-TRIMETHYLPHENYLSULFONYL)-L- HETNAM 2 CCR ASPARTYL]-D-(4-AMIDINO-PHENYLALANYL)]-PIPERIDINE FORMUL CCR C29 H39 N5 O7 S1 RESIDUE CCS 20 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA SG 1HB 2HB CONECT SG 2 CB CD CONECT CD 4 SG CE 1HD 2HD CONECT CE 3 CD OZ1 OZ2 CONECT OZ1 1 CE CONECT OZ2 2 CE HOZ CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT HOZ 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 C6 H1 C2 CONECT C2 3 C1 C12 C3 CONECT C3 3 C2 H3 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C10 C6 CONECT C6 3 C1 C5 H6 CONECT C7 3 C14 S11 C8 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 H17 S18 CONECT S18 4 N17 O26 O27 C20 CONECT C19 3 C24 C20 C25 CONECT C20 3 S18 C19 C21 CONECT C21 3 C20 H21 C22 CONECT C22 3 C21 H22 C23 CONECT C23 3 C22 H23 C24 CONECT C24 3 C19 C23 H24 CONECT C25 4 C19 1H25 2H25 3H25 CONECT O26 1 S18 CONECT O27 1 S18 CONECT H15 1 O15 CONECT H9 1 C9 CONECT H17 1 N17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 END HET CCT 41 HETNAM CCT 5-(4-CYANOPHENYL)-3-{[(2-METHYLPHENYL)SULFONYL]AMINO} HETNAM 2 CCT THIOPHENE-2-CARBOXYLIC ACID FORMUL CCT C19 H14 N2 O4 S2 RESIDUE CCU 16 CONECT C2 3 C3 H2 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C6 3 O3 O4 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 HO3 1 O3 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 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 3H4 2H4 1H4 CONECT C5 3 N1 C3 C11 CONECT C11 4 C5 C12 2H11 1H11 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 O3 2H13 1H13 CONECT C14 4 C12 O4 2H14 1H14 CONECT O3 2 C13 H3 CONECT O4 2 C14 H4 CONECT H1 1 N1 CONECT H2 1 N2 CONECT 3H4 1 C4 CONECT 2H4 1 C4 CONECT 1H4 1 C4 CONECT 2H11 1 C11 CONECT 1H11 1 C11 CONECT H12 1 C12 CONECT 2H13 1 C13 CONECT 1H13 1 C13 CONECT 2H14 1 C14 CONECT 1H14 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, HETNAM 2 CCV 3H)-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 N3 O2 CONECT O2 1 C2 CONECT N3 3 C1 C2 CA3 CONECT CA3 4 N3 C3 1HA3 2HA3 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT CA1 4 C1 CB1 N1 HA1 CONECT N1 3 CA1 1HN1 2HN1 CONECT CB1 4 CA1 SG 1HB1 2HB1 CONECT SG 2 CB1 HSG CONECT CB2 4 CA2 CG 1HB2 2HB2 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 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT HA1 1 CA1 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT HSG 1 SG CONECT 1HB2 1 CB2 CONECT 2HB2 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- HETNAM 2 CCY (ETHANOYL)-3,5-DIHYDRO-IMIDAZOL-4-ONE FORMUL CCY C14 H19 N3 O4 S1 RESIDUE CD 1 CONECT CD 0 END HET CD 1 HETNAM CD CADMIUM ION FORMUL CD CD1 2+ RESIDUE CD1 4 CONECT CD 1 O1 CONECT O1 3CD 1HO1 2HO1 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 END HET CD1 4 HETNAM CD1 CADMIUM ION, 1 WATER COORDINATED FORMUL CD1 H2 O1 CD1 2+ RESIDUE CD3 10 CONECT CD 3 O1 O2 O3 CONECT O1 3CD 1HO1 2HO1 CONECT O2 3CD 1HO2 2HO2 CONECT O3 3CD 1HO3 2HO3 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 CONECT 1HO2 1 O2 CONECT 2HO2 1 O2 CONECT 1HO3 1 O3 CONECT 2HO3 1 O3 END HET CD3 10 HETNAM CD3 CADMIUM ION, 3 WATERS COORDINATED FORMUL CD3 H6 O3 CD1 2+ RESIDUE CD5 16 CONECT CD 5 O1 O2 O3 O4 O5 CONECT O1 3CD 1HO1 2HO1 CONECT O2 3CD 1HO2 2HO2 CONECT O3 3CD 1HO3 2HO3 CONECT O4 3CD 1HO4 2HO4 CONECT O5 3CD 1HO5 2HO5 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 CONECT 1HO2 1 O2 CONECT 2HO2 1 O2 CONECT 1HO3 1 O3 CONECT 2HO3 1 O3 CONECT 1HO4 1 O4 CONECT 2HO4 1 O4 CONECT 1HO5 1 O5 CONECT 2HO5 1 O5 END HET CD5 16 HETNAM CD5 CADMIUM ION, 5 WATERS COORDINATED FORMUL CD5 H10 O5 CD1 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 1H12 2H12 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 1H29 2H29 3H29 CONECT C33 4 N23 C34 1H33 2H33 CONECT C34 3 C33 N37 O38 CONECT N37 3 C34 C39 H37 CONECT O38 1 C34 CONECT C39 4 N37 C40 1H39 2H39 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 1H12 1 C12 CONECT 2H12 1 C12 CONECT H18 1 N18 CONECT H25 1 C25 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT H37 1 N37 CONECT 1H39 1 C39 CONECT 2H39 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] HETNAM 2 CDA AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-6- HETNAM 3 CDA PYRIDINYL)METHYL]ACETAMIDE FORMUL CDA C20 H19 N6 O2 F3 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 1H12 2H12 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 1H29 2H29 3H29 CONECT C33 4 N23 C34 1H33 2H33 CONECT C34 3 C33 N37 O38 CONECT N37 3 C34 C39 H37 CONECT O38 1 C34 CONECT C39 4 N37 C40 1H39 2H39 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 1H1 2H1 3H1 CONECT H1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H18 1 N18 CONECT H26 1 N26 CONECT H25 1 C25 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT H37 1 N37 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H45 1 C45 CONECT H50 1 C50 END HET CDB 55 HETNAM CDB 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL] HETNAM 2 CDB AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-3-METHYL-6- HETNAM 3 CDB PYRIDINYL)METHYL]ACETAMIDE FORMUL CDB C21 H23 N6 O2 F3 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 1H4 2H4 CONECT C1* 4 N1 C2* O4* H1* CONECT C2* 4 C1* O2* C3* H2* CONECT O2* 2 C2* 2HO* 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* 1H5* 2H5* 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 1H14 2H14 CONECT C15 4 C14 N11 1H15 2H15 CONECT N11 4 C15 C16 C17 C18 CONECT C16 4 N11 1H16 2H16 3H16 CONECT C17 4 N11 1H17 2H17 3H17 CONECT C18 4 N11 1H18 2H18 3H18 CONECT 1H4 1 N4 CONECT 2H4 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 2HO* 1 O2* CONECT H3T 1 O3* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT HO2A 1 O2A CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 END HET CDC 57 HETNAM CDC [2-CYTIDYLATE-O'-PHOSPHONYLOXYL]-ETHYL-TRIMETHYL- HETNAM 2 CDC AMMONIUM 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 1H12 2H12 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 1H24 2H24 CONECT C25 3 C24 N28 O44 CONECT N28 3 C25 C29 H28 CONECT C29 4 N28 C30 1H29 2H29 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 H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H15 1 N15 CONECT H22 1 C22 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H28 1 N28 CONECT 1H29 1 C29 CONECT 2H29 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) HETNAM 2 CDD ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2- HETNAM 3 CDD FLUOROPHENYL)METHYL]ACETAMIDE FORMUL CDD C20 H17 N5 O3 F3 CL1 RESIDUE CDE 19 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB 1HG1 2HG1 3HG1 CONECT CG2 4 CB 1HG2 2HG2 3HG2 CONECT C 4 CA 1H 2H 3H CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 3HG1 1 CG1 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 1 CG2 CONECT 1H 1 C CONECT 2H 1 C CONECT 3H 1 C END HET CDE 19 HETNAM CDE 1,2-DIMETHYL-PROPYLAMINE FORMUL CDE C5 H13 N1 RESIDUE CDF 37 CONECT O3B 1 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* 1H5* 2H5* 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 1H4N 2H4N CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT 1H5* 1 C5* CONECT 2H5* 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 1H4N 1 N4 CONECT 2H4N 1 N4 CONECT H5 1 C5 END HET CDF 37 HETNAM CDF CYTIDINE-5'-DIPHOSPHATE FORMUL CDF C9 H12 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 1H6C 2H6C CONECT C7 4 C8 C9 O4 O6 CONECT C8 3 C7 O8A O8B CONECT C9 4 C7 1H9C 2H9C 3H9C 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 1H10 2H10 3H10 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 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 3H9C 1 C9 CONECT H8A 1 O8A CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 END HET CDG 34 HETNAM CDG METHYL 4,6-O-[(1R)-1-CARBOXYETHYLIDENE]-BETA-D- HETNAM 2 CDG GALACTOPYRANOSIDE 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 1H37 2H37 CONECT C33 4 C32 1H33 2H33 3H33 CONECT N29 3 C30 C13 H29 CONECT C13 3 N29 O18 C12 CONECT O18 1 C13 CONECT C12 4 C13 C16 1H12 N30 CONECT C16 4 C12 1H16 2H16 S CONECT S 2 C16 HS CONECT N30 3 C12 NH30 C25 CONECT C25 3 N30 O25 C24 CONECT O25 1 C25 CONECT C24 4 C25 1H24 2H24 C23 CONECT C23 4 C24 1H23 2H23 C22 CONECT C22 4 C23 1H22 2H22 C21 CONECT C21 4 C22 N31 1H21 C20 CONECT N31 3 C21 1H31 2H31 CONECT C20 3 C21 O20 O21 CONECT O20 1 C20 CONECT O21 2 C20 H21 CONECT H42 1 O42 CONECT H30 1 C30 CONECT H29 1 N29 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT 1H12 1 C12 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT NH30 1 N30 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H21 1 C21 CONECT 1H31 1 N31 CONECT 2H31 1 N31 CONECT H21 1 O21 CONECT HS 1 S 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 1HC4 2HC4 CONECT C3 4 C4 OB4 C2 C5 CONECT OB4 2 C3 PB CONECT PB 4 OB4 OB2 OB3 OB1 CONECT OB2 2 PB OHB2 CONECT OB3 1 PB CONECT PA 4 OA3 OA1 OA2 OB1 CONECT OA3 2 PA C1 CONECT OA1 2 PA OHA1 CONECT OA2 1 PA CONECT C1 4 OA3 C2 1HC1 2HC1 CONECT C2 4 C3 C1 O1 HC2 CONECT O1 2 C2 HO1 CONECT C5 4 C3 1HC5 2HC5 3HC5 CONECT O2 2 C4 HO2 CONECT OB1 2 PB PA CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT HC2 1 C2 CONECT HO1 1 O1 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT HO2 1 O2 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 3HC5 1 C5 CONECT OHB2 1 OB2 CONECT OHA1 1 OA1 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 1H1O CONECT CA2 4 C1 OA2 2HA2 1HA2 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 2HA3 1HA3 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 2H11 1H11 CONECT C12 4 C11 C13 2H12 1H12 CONECT C13 4 C12 C14 2H13 1H13 CONECT C14 4 C13 C15 2H14 1H14 CONECT C15 4 C14 C16 2H15 1H15 CONECT C16 4 C15 C17 2H16 1H16 CONECT C17 4 C16 C18 2H17 1H17 CONECT C18 4 C17 C19 2H18 1H18 CONECT C19 4 C18 C20 2H19 1H19 CONECT C20 4 C19 C21 2H20 1H20 CONECT C21 4 C20 C22 2H21 1H21 CONECT C22 4 C21 C23 2H22 1H22 CONECT C23 4 C22 C24 2H23 1H23 CONECT C24 4 C23 C25 2H24 1H24 CONECT C25 4 C24 C26 2H25 1H25 CONECT C26 4 C25 C27 2H26 1H26 CONECT C27 4 C26 3H27 2H27 1H27 CONECT CA6 4 CA4 OA8 2HA6 1HA6 CONECT OA8 2 CA6 CA7 CONECT CA7 3 OA8 OA9 C31 CONECT OA9 1 CA7 CONECT C31 4 CA7 C32 2H31 1H31 CONECT C32 4 C31 C33 2H32 1H32 CONECT C33 4 C32 C34 2H33 1H33 CONECT C34 4 C33 C35 2H34 1H34 CONECT C35 4 C34 C36 2H35 1H35 CONECT C36 4 C35 C37 2H36 1H36 CONECT C37 4 C36 C38 2H37 1H37 CONECT C38 4 C37 C39 2H38 1H38 CONECT C39 4 C38 C40 2H39 1H39 CONECT C40 4 C39 C41 2H40 1H40 CONECT C41 4 C40 C42 2H41 1H41 CONECT C42 4 C41 C43 2H42 1H42 CONECT C43 4 C42 C44 2H43 1H43 CONECT C44 4 C43 C45 2H44 1H44 CONECT C45 4 C44 C46 2H45 1H45 CONECT C46 4 C45 C47 2H46 1H46 CONECT C47 4 C46 3H47 2H47 1H47 CONECT CB2 4 C1 OB2 2HB2 1HB2 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 2HB3 1HB3 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 2H51 1H51 CONECT C52 4 C51 C53 2H52 1H52 CONECT C53 4 C52 C54 2H53 1H53 CONECT C54 4 C53 C55 2H54 1H54 CONECT C55 4 C54 C56 2H55 1H55 CONECT C56 4 C55 C57 2H56 1H56 CONECT C57 4 C56 C58 2H57 1H57 CONECT C58 4 C57 C59 2H58 1H58 CONECT C59 4 C58 C60 2H59 1H59 CONECT C60 4 C59 C61 2H60 1H60 CONECT C61 4 C60 C62 2H61 1H61 CONECT C62 4 C61 C63 2H62 1H62 CONECT C63 4 C62 C64 2H63 1H63 CONECT C64 4 C63 C65 2H64 1H64 CONECT C65 4 C64 C66 2H65 1H65 CONECT C66 4 C65 C67 2H66 1H66 CONECT C67 4 C66 3H67 2H67 1H67 CONECT CB6 4 CB4 OB8 2HB6 1HB6 CONECT OB8 2 CB6 CB7 CONECT CB7 3 OB8 OB9 C71 CONECT OB9 1 CB7 CONECT C71 4 CB7 C72 2H71 1H71 CONECT C72 4 C71 C73 2H72 1H72 CONECT C73 4 C72 C74 2H73 1H73 CONECT C74 4 C73 C75 2H74 1H74 CONECT C75 4 C74 C76 2H75 1H75 CONECT C76 4 C75 C77 2H76 1H76 CONECT C77 4 C76 C78 2H77 1H77 CONECT C78 4 C77 C79 2H78 1H78 CONECT C79 4 C78 C80 2H79 1H79 CONECT C80 4 C79 C81 2H80 1H80 CONECT C81 4 C80 C82 2H81 1H81 CONECT C82 4 C81 C83 2H82 1H82 CONECT C83 4 C82 C84 2H83 1H83 CONECT C84 4 C83 C85 2H84 1H84 CONECT C85 4 C84 C86 2H85 1H85 CONECT C86 4 C85 C87 2H86 1H86 CONECT C87 4 C86 3H87 2H87 1H87 CONECT H1 1 C1 CONECT 1H1O 1 O1 CONECT 2HA2 1 CA2 CONECT 1HA2 1 CA2 CONECT 2HA3 1 CA3 CONECT 1HA3 1 CA3 CONECT HA4 1 CA4 CONECT 2H11 1 C11 CONECT 1H11 1 C11 CONECT 2H12 1 C12 CONECT 1H12 1 C12 CONECT 2H13 1 C13 CONECT 1H13 1 C13 CONECT 2H14 1 C14 CONECT 1H14 1 C14 CONECT 2H15 1 C15 CONECT 1H15 1 C15 CONECT 2H16 1 C16 CONECT 1H16 1 C16 CONECT 2H17 1 C17 CONECT 1H17 1 C17 CONECT 2H18 1 C18 CONECT 1H18 1 C18 CONECT 2H19 1 C19 CONECT 1H19 1 C19 CONECT 2H20 1 C20 CONECT 1H20 1 C20 CONECT 2H21 1 C21 CONECT 1H21 1 C21 CONECT 2H22 1 C22 CONECT 1H22 1 C22 CONECT 2H23 1 C23 CONECT 1H23 1 C23 CONECT 2H24 1 C24 CONECT 1H24 1 C24 CONECT 2H25 1 C25 CONECT 1H25 1 C25 CONECT 2H26 1 C26 CONECT 1H26 1 C26 CONECT 3H27 1 C27 CONECT 2H27 1 C27 CONECT 1H27 1 C27 CONECT 2HA6 1 CA6 CONECT 1HA6 1 CA6 CONECT 2H31 1 C31 CONECT 1H31 1 C31 CONECT 2H32 1 C32 CONECT 1H32 1 C32 CONECT 2H33 1 C33 CONECT 1H33 1 C33 CONECT 2H34 1 C34 CONECT 1H34 1 C34 CONECT 2H35 1 C35 CONECT 1H35 1 C35 CONECT 2H36 1 C36 CONECT 1H36 1 C36 CONECT 2H37 1 C37 CONECT 1H37 1 C37 CONECT 2H38 1 C38 CONECT 1H38 1 C38 CONECT 2H39 1 C39 CONECT 1H39 1 C39 CONECT 2H40 1 C40 CONECT 1H40 1 C40 CONECT 2H41 1 C41 CONECT 1H41 1 C41 CONECT 2H42 1 C42 CONECT 1H42 1 C42 CONECT 2H43 1 C43 CONECT 1H43 1 C43 CONECT 2H44 1 C44 CONECT 1H44 1 C44 CONECT 2H45 1 C45 CONECT 1H45 1 C45 CONECT 2H46 1 C46 CONECT 1H46 1 C46 CONECT 3H47 1 C47 CONECT 2H47 1 C47 CONECT 1H47 1 C47 CONECT 2HB2 1 CB2 CONECT 1HB2 1 CB2 CONECT 2HB3 1 CB3 CONECT 1HB3 1 CB3 CONECT HB4 1 CB4 CONECT 2H51 1 C51 CONECT 1H51 1 C51 CONECT 2H52 1 C52 CONECT 1H52 1 C52 CONECT 2H53 1 C53 CONECT 1H53 1 C53 CONECT 2H54 1 C54 CONECT 1H54 1 C54 CONECT 2H55 1 C55 CONECT 1H55 1 C55 CONECT 2H56 1 C56 CONECT 1H56 1 C56 CONECT 2H57 1 C57 CONECT 1H57 1 C57 CONECT 2H58 1 C58 CONECT 1H58 1 C58 CONECT 2H59 1 C59 CONECT 1H59 1 C59 CONECT 2H60 1 C60 CONECT 1H60 1 C60 CONECT 2H61 1 C61 CONECT 1H61 1 C61 CONECT 2H62 1 C62 CONECT 1H62 1 C62 CONECT 2H63 1 C63 CONECT 1H63 1 C63 CONECT 2H64 1 C64 CONECT 1H64 1 C64 CONECT 2H65 1 C65 CONECT 1H65 1 C65 CONECT 2H66 1 C66 CONECT 1H66 1 C66 CONECT 3H67 1 C67 CONECT 2H67 1 C67 CONECT 1H67 1 C67 CONECT 2HB6 1 CB6 CONECT 1HB6 1 CB6 CONECT 2H71 1 C71 CONECT 1H71 1 C71 CONECT 2H72 1 C72 CONECT 1H72 1 C72 CONECT 2H73 1 C73 CONECT 1H73 1 C73 CONECT 2H74 1 C74 CONECT 1H74 1 C74 CONECT 2H75 1 C75 CONECT 1H75 1 C75 CONECT 2H76 1 C76 CONECT 1H76 1 C76 CONECT 2H77 1 C77 CONECT 1H77 1 C77 CONECT 2H78 1 C78 CONECT 1H78 1 C78 CONECT 2H79 1 C79 CONECT 1H79 1 C79 CONECT 2H80 1 C80 CONECT 1H80 1 C80 CONECT 2H81 1 C81 CONECT 1H81 1 C81 CONECT 2H82 1 C82 CONECT 1H82 1 C82 CONECT 2H83 1 C83 CONECT 1H83 1 C83 CONECT 2H84 1 C84 CONECT 1H84 1 C84 CONECT 2H85 1 C85 CONECT 1H85 1 C85 CONECT 2H86 1 C86 CONECT 1H86 1 C86 CONECT 3H87 1 C87 CONECT 2H87 1 C87 CONECT 1H87 1 C87 END HET CDL 256 HETSYN CDL DIPHOSPHATIDYL GLYCEROL; BIS-(1,2-DIACYL-SN-GLYCERO-3- HETSYN 2 CDL PHOSPHO)-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 1H4 2H4 CONECT C1* 4 N1 C2* O4* H1* CONECT C2* 4 C1* O2* C3* H2* CONECT O2* 2 C2* 2HO* 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* 1H5* 2H5* 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 O3B O2B CONECT O1B 2 PB HO1B CONECT O2B 1 PB CONECT O3B 2 PB C1M CONECT C1M 4 O3B 1H1M 2H1M C2M CONECT C2M 4 C1M O2M 1H2M C3M CONECT O2M 2 C2M 2H2M CONECT C3M 4 C2M C5M O3M C4M CONECT C4M 4 C3M 1H4M 2H4M O4M CONECT C5M 4 C3M 1H5M 2H5M 3H5M CONECT O3M 2 C3M H3M CONECT O4M 2 C4M H4M CONECT 1H4 1 N4 CONECT 2H4 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 2HO* 1 O2* CONECT H3T 1 O3* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT HO2A 1 O2A CONECT HO1B 1 O1B CONECT 1H1M 1 C1M CONECT 2H1M 1 C1M CONECT 1H2M 1 C2M CONECT 2H2M 1 O2M CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT H3M 1 O3M CONECT 1H4M 1 C4M CONECT 2H4M 1 C4M 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 1HO1 CONECT OB5 2 PB2 CB3 CONECT OB2 2 PB2 CB2 CONECT OB3 2 PB2 1HB3 CONECT OB4 1 PB2 CONECT CB2 4 OB2 C1 1HB2 2HB2 CONECT C1 4 O1 CB2 CA2 1HC1 CONECT CB3 4 OB5 CB4 2HB3 3HB3 CONECT CB4 4 CB3 CB6 OB6 1HB4 CONECT CB6 4 CB4 OB8 1HB6 2HB6 CONECT OB8 2 CB6 CB7 CONECT OB9 2 CB7 1HB9 CONECT CB7 4 OB8 OB9 C71 1HB7 CONECT C71 4 CB7 C72 1H71 2H71 CONECT C72 4 C71 C73 1H72 2H72 CONECT C73 4 C72 C74 1H73 2H73 CONECT C74 4 C73 C75 1H74 2H74 CONECT C75 4 C74 1H75 2H75 3H75 CONECT OB6 2 CB4 CB5 CONECT OB7 2 CB5 OHB7 CONECT CB5 4 OB6 OB7 C51 1HB5 CONECT C51 4 CB5 C52 1H51 2H51 CONECT C52 4 C51 C53 1H52 2H52 CONECT C53 4 C52 C54 1H53 2H53 CONECT C54 4 C53 C55 1H54 2H54 CONECT C55 4 C54 C56 1H55 2H55 CONECT C56 4 C55 C57 1H56 2H56 CONECT C57 4 C56 C58 1H57 2H57 CONECT C58 4 C57 C59 1H58 2H58 CONECT C59 4 C58 C60 1H59 2H59 CONECT C60 4 C59 C61 1H60 2H60 CONECT C61 4 C60 C62 1H61 2H61 CONECT C62 4 C61 C63 1H62 2H62 CONECT C63 4 C62 C64 1H63 2H63 CONECT C64 4 C63 1H64 2H64 3H64 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 OHA3 CONECT CA2 4 C1 OA2 1HA2 2HA2 CONECT CA3 4 OA5 CA4 1HA3 2HA3 CONECT CA4 4 CA3 CA6 OA6 1HA4 CONECT CA6 4 CA4 OA8 1HA6 2HA6 CONECT OA8 2 CA6 CA7 CONECT OA9 2 CA7 1HA9 CONECT CA7 4 OA8 OA9 C31 1HA7 CONECT C31 4 CA7 C32 1H31 2H31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C33 C35 1H34 2H34 CONECT C35 4 C34 C36 1H35 2H35 CONECT C36 4 C35 C37 1H36 2H36 CONECT C37 4 C36 C38 1H37 2H37 CONECT C38 4 C37 C39 1H38 2H38 CONECT C39 4 C38 C40 1H39 2H39 CONECT C40 4 C39 C41 1H40 2H40 CONECT C41 4 C40 C42 1H41 2H41 CONECT C42 4 C41 1H42 2H42 3H42 CONECT OA6 2 CA4 CA5 CONECT OA7 2 CA5 OHA7 CONECT CA5 4 OA6 OA7 C11 1HA5 CONECT C11 4 CA5 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 1H24 2H24 3H24 CONECT 1H64 1 C64 CONECT 2H64 1 C64 CONECT 3H64 1 C64 CONECT 1H63 1 C63 CONECT 2H63 1 C63 CONECT 1H62 1 C62 CONECT 2H62 1 C62 CONECT 1H61 1 C61 CONECT 2H61 1 C61 CONECT 1H60 1 C60 CONECT 2H60 1 C60 CONECT 1H59 1 C59 CONECT 2H59 1 C59 CONECT 1H58 1 C58 CONECT 2H58 1 C58 CONECT 1H57 1 C57 CONECT 2H57 1 C57 CONECT 1H56 1 C56 CONECT 2H56 1 C56 CONECT 1H55 1 C55 CONECT 2H55 1 C55 CONECT 1H54 1 C54 CONECT 2H54 1 C54 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 1HB5 1 CB5 CONECT OHB7 1 OB7 CONECT 1HB4 1 CB4 CONECT 1HB6 1 CB6 CONECT 2HB6 1 CB6 CONECT 1HB7 1 CB7 CONECT 1HB9 1 OB9 CONECT 1H71 1 C71 CONECT 2H71 1 C71 CONECT 1H72 1 C72 CONECT 2H72 1 C72 CONECT 1H73 1 C73 CONECT 2H73 1 C73 CONECT 1H74 1 C74 CONECT 2H74 1 C74 CONECT 1H75 1 C75 CONECT 2H75 1 C75 CONECT 3H75 1 C75 CONECT 1HB3 1 OB3 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 1HC1 1 C1 CONECT 1HO1 1 O1 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT 1HA4 1 CA4 CONECT 1HA5 1 CA5 CONECT OHA7 1 OA7 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1HA9 1 OA9 CONECT 1HA7 1 CA7 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 CONECT 2HB3 1 CB3 CONECT 3HB3 1 CB3 CONECT 1HA6 1 CA6 CONECT 2HA6 1 CA6 CONECT 1HA2 1 CA2 CONECT 2HA2 1 CA2 CONECT OHA3 1 OA3 END HET CDN 197 HETNAM CDN CARDIOLIPIN FORMUL CDN C58 H120 O17 P2 RESIDUE CDO 65 CONECT C1 3 C2 H1 C6 CONECT C2 3 C1 N3 C8 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C7 C6 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 N11 1H7 2H7 CONECT C8 3 C2 N9 N10 CONECT N9 2 C8 HN9 CONECT N10 3 C8 1H10 2H10 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 1H17 2H17 CONECT N18 3 C13 C17 C19 CONECT C19 3 N18 C20 O21 CONECT C20 4 C19 N22 H20 C27 CONECT O21 1 C19 CONECT N22 3 C20 C23 H22 CONECT C23 4 N22 C24 1H23 2H23 CONECT C24 3 C23 O25 O26 CONECT O25 2 C24 H25 CONECT O26 1 C24 CONECT C27 4 C20 1H27 2H27 C28 CONECT C28 4 C27 H28 C33 C29 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 4 C29 C31 1H30 2H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C28 C32 1H33 2H33 CONECT H25 1 O25 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H22 1 N22 CONECT H20 1 C20 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H11 1 N11 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT 1H10 1 N10 CONECT 2H10 1 N10 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H28 1 C28 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H29 1 C29 CONECT 2H29 1 C29 END HET CDO 65 HETNAM CDO 2-((R)-1-((S)-2-(N-(6-CARBAMIMIDOYLPYRIDIN-3-YL) HETNAM 2 CDO METHYLCARBAMOYL)-2H-PYRROL-1(5H)-YL)-3-CYCLOHEXYL-1- HETNAM 3 CDO OXOPROPAN-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 1H4 2H4 CONECT C1* 4 N1 C2* O4* H1* CONECT C2* 4 C1* O2* C3* H2* CONECT O2* 2 C2* 2HO* 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* 1H5* 2H5* 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 1H4 1 N4 CONECT 2H4 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 2HO* 1 O2* CONECT H3T 1 O3* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT HO2A 1 O2A CONECT HO2B 1 O2B CONECT HO1B 1 O1B 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 H1 C2 O1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 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 1H6 2H6 3H6 CONECT HOG 1 OGL CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 END HET CDR 21 HETNAM CDR 2,3-DIDEOXYFUCOSE FORMUL CDR C6 H12 O3 RESIDUE CDT 24 CONECT NT 3 CT 1HT 2HT CONECT CT 3 NT OT N CONECT OT 1 CT CONECT N 3 CT CA 1HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB SD 1HG 2HG CONECT SD 2 CG CE CONECT CE 4 SD 1HE 2HE 3HE CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT 1HN 1 N CONECT 1HT 1 NT CONECT 2HT 1 NT CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 3HE 1 CE CONECT HA 1 CA 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 1HC1 2HC1 CONECT C2 4 C1 C3 1HC2 2HC2 CONECT C3 4 C2 C4 1HC3 2HC3 CONECT C4 4 C3 C5 1HC4 2HC4 CONECT C5 4 C4 C6 N1 1HC5 CONECT C6 4 C1 C5 1HC6 2HC6 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 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 1H20 2H20 3H20 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1HC5 1 C5 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 END HET CDU 54 HETNAM CDU N-CYCLOHEXYL-N'-DECYLUREA FORMUL CDU C17 H34 N2 O1 RESIDUE CDV 23 CONECT NT 3 CT 1HT 2HT CONECT CT 3 NT OT N CONECT OT 1 CT CONECT N 3 CT CA 1HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB 1HG1 2HG1 3HG1 CONECT CG2 4 CB 1HG2 2HG2 3HG2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HA 1 CA CONECT HB 1 CB CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 3HG1 1 CG1 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 1 CG2 CONECT 1HN 1 N CONECT 1HT 1 NT CONECT 2HT 1 NT 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 CAQ NAI CONECT NAI 3 CAP HAI CAC CONECT CAC 3 NAI OAB CAD CONECT OAB 1 CAC CONECT CAD 4 CAC 1HAD 2HAD NAJ CONECT CAQ 4 CAP NAJ 1HAQ 2HAQ CONECT NAJ 3 CAD CAQ CAK CONECT CAK 4 NAJ 1HAK 2HAK CAL CONECT CAL 4 CAK HAL NAM CAE CONECT CAE 4 CAL 1HAE 2HAE 3HAE CONECT NAM 3 CAL CAF CAR CONECT CAR 4 NAM CAS 1HAR 2HAR CONECT CAS 3 CAR NAN OAT CONECT OAT 1 CAS CONECT NAN 3 CAS CAG HAN CONECT CAG 3 NAN CAF OAH CONECT CAF 4 NAM CAG 1HAF 2HAF CONECT OAH 1 CAG CONECT HAI 1 NAI CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HAQ 1 CAQ CONECT 2HAQ 1 CAQ CONECT 1HAK 1 CAK CONECT 2HAK 1 CAK CONECT HAL 1 CAL CONECT 1HAF 1 CAF CONECT 2HAF 1 CAF CONECT HAN 1 NAN CONECT 1HAR 1 CAR CONECT 2HAR 1 CAR CONECT 1HAE 1 CAE CONECT 2HAE 1 CAE CONECT 3HAE 1 CAE END HET CDX 35 HETSYN CDX ICRF-187 HETNAM CDX (S)-4,4'-(1-METHYL-1,2-ETHANEDIYL)BIS-2,6- HETNAM 2 CDX PIPERAZINEDIONE FORMUL CDX C11 H16 N4 O4 RESIDUE CDY 30 CONECT O5* 2 C5* HO5 CONECT C5* 4 O5* C4* 1HC5 2HC5 CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* 1HC3 2HC3 CONECT C2* 4 C3* C1* 1HC2 2HC2 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 N1 CL CONECT CL 1 C2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 1HN6 2HN6 CONECT HO5 1 O5* CONECT 1HC5 1 C5* CONECT 2HC5 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT 1HC2 1 C2* CONECT 2HC2 1 C2* CONECT 1HC3 1 C3* CONECT 2HC3 1 C3* CONECT HC8 1 C8 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 END HET CDY 30 HETNAM CDY 2-CHLORODIDEOXYADENOSINE FORMUL CDY C10 H12 N5 O2 CL1 RESIDUE CE 1 CONECT CE 0 END HET CE 1 HETNAM CE CERIUM (III) ION FORMUL CE CE1 3+ RESIDUE CE1 95 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 O13 1H12 2H12 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 1H14 2H14 CONECT C15 4 C14 O16 1H15 2H15 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 1H17 2H17 CONECT C18 4 C17 O19 1H18 2H18 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 1H20 2H20 CONECT C21 4 C20 O22 1H21 2H21 CONECT O22 2 C21 C23 CONECT C23 4 O22 C24 1H23 2H23 CONECT C24 4 C23 O25 1H24 2H24 CONECT O25 2 C24 C26 CONECT C26 4 O25 C27 1H26 2H26 CONECT C27 4 C26 O28 1H27 2H27 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 1H29 2H29 CONECT C30 4 C29 O31 1H30 2H30 CONECT O31 2 C30 C32 CONECT C32 4 O31 C33 1H32 2H32 CONECT C33 4 C32 O34 1H33 2H33 CONECT O34 2 C33 C35 CONECT C35 4 O34 C36 1H35 2H35 CONECT C36 4 C35 O37 1H36 2H36 CONECT O37 2 C36 H37 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 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 41H12 2H12 3H12 C7 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 1H6 2H6 C11 CONECT C11 4 C6 H11 C25 N24 CONECT C25 3 C11 O28 O27 CONECT O28 1 C25 CONECT O27 1 C25 CONECT N24 4 C11 1H24 2H24 3H24 CONECT C13 4 C7 1H13 2H13 3H13 CONECT C14 4 C7 1H14 2H14 3H14 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H11 1 C11 CONECT 1H24 1 N24 CONECT 2H24 1 N24 CONECT 3H24 1 N24 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 END HET CE2 31 HETSYN CE2 (S)-ATPA, (S)-2-AMINO-3-(3-HYDROXY-5-TERT-BUTYL- HETSYN 2 CE2 ISOXAZOL-4-YL)PROPIONIC ACID HETNAM CE2 3-(5-TERT-BUTYL-3-OXIDOISOXAZOL-4-YL)-L-ALANINATE FORMUL CE2 C10 H15 N2 O4 RESIDUE CE3 47 CONECT C 4 S C1 N HC CONECT C1 4 C N1 H1 C5 CONECT S 2 C C2 CONECT C2 4 S C3 1H2 2H2 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 C7 O2 CONECT O2 1 C6 CONECT C7 3 C6 C14 N2 CONECT N2 2 C7 O1 CONECT O1 2 N2 C8 CONECT C8 4 O1 1H8 2H8 3H8 CONECT C14 3 C7 N3 C13 CONECT N3 2 C14 C15 CONECT C15 3 N3 N4 S1 CONECT N4 3 C15 1H4 2H4 CONECT S1 2 C15 C13 CONECT C13 3 C14 S1 H13 CONECT C9 4 C3 1H9 2H9 O3 CONECT O3 2 C9 C10 CONECT C10 3 O3 O4 C11 CONECT O4 1 C10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT C12 3 C4 O5 O6 CONECT O5 1 C12 CONECT O6 2 C12 HO6 CONECT 1H4 1 N4 CONECT 2H4 1 N4 CONECT H13 1 C13 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HC 1 C 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- HETNAM 2 CE3 THIAZOL-4-YL)-2-(METHOXYIMINO)ETHANOYL]AMINO}-8-OXO-5- HETNAM 3 CE3 THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID FORMUL CE3 C16 H17 N5 O7 S2 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 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA SG 1HB 2HB 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 1H10 2H10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT C12 4 C8 1H12 2H12 3H12 CONECT N13 3 C6 C14 HN3 CONECT C14 4 N13 C15 1H14 2H14 CONECT C15 4 C14 1H15 2H15 3H15 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT HN3 1 N13 CONECT HN7 1 N7 END HET CEB 32 HETSYN CEB DG-420314 HETNAM CEB 2-CHLORO-4-ETHYLAMINO-6-(S(-)-2'-CYANO-4-BUTYLAMINO)- HETNAM 2 CEB 1,3,5-TRIAZINE FORMUL CEB C10 H15 N6 CL1 RESIDUE CEC 11 CONECT C1 2 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 C2 HN1 CONECT C2 4 N1 C3 1H2 2H2 CONECT C3 4 C2 CL1 1H3 2H3 CONECT CL1 1 C3 CONECT HN1 1 N1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 END HET CEC 11 HETNAM CEC CHLOROETHYLCARBAMOYL GROUP FORMUL CEC C3 H5 N1 O1 CL1 RESIDUE CED 38 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 1H2 2H2 CONECT C3 3 C2 C4 C3' CONECT C3' 4 C3 1H3' 2H3' 3H3' CONECT C4 3 C3 N5 C4' CONECT C4' 3 C4 O4A O4B CONECT O4A 1 C4' CONECT O4B 2 C4' HO4 CONECT N5 3 C4 HN5 C6 CONECT C6 4 S1 N5 C7 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 C7 H8 O9 CONECT O9 1 C8 CONECT N10 3 C7 C11 HN1 CONECT C11 3 N10 C13 O12 CONECT O12 1 C11 CONECT C13 4 C11 C14 1H13 2H13 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 3H3' 1 C3' CONECT HO4 1 O4B CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN1 1 N10 CONECT HN5 1 N5 CONECT 1H13 1 C13 CONECT 2H13 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)- HETNAM 2 CED ETHYL]-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID FORMUL CED C14 H16 N2 O4 S2 RESIDUE CEF 47 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 1H2 2H2 CONECT C3 3 C2 C4 C3' CONECT C3' 4 C3 C2' 1H3' 2H3' CONECT C2' 3 C3' O1' O2' CONECT O1' 1 C2' CONECT O2' 2 C2' C1' CONECT C1' 4 O2' 1H1' 2H1' 3H1' CONECT C4 3 C3 N5 C4' CONECT C4' 3 C4 O4A O4B CONECT O4A 1 C4' CONECT O4B 2 C4' HO4 CONECT N5 2 C4 C6 CONECT C6 4 S1 N5 C7 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 2 C7 O9 CONECT O9 1 C8 CONECT N10 3 C7 C11 HN1 CONECT C11 3 N10 C13 O12 CONECT O12 1 C11 CONECT C13 3 C11 C14 N16 CONECT N16 2 C13 O17 CONECT O17 2 N16 C18 CONECT C18 4 O17 1H18 2H18 3H18 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 1HN8 2HN8 CONECT N19 2 C14 C17 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 3H1' 1 C1' CONECT HO4 1 O4B CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN1 1 N10 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H15 1 C15 CONECT 1HN8 1 N18 CONECT 2HN8 1 N18 END HET CEF 47 HETNAM CEF CEFOTAXIME GROUP FORMUL CEF C16 H17 N5 O7 S2 RESIDUE CEG 31 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 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 8HOB 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 8HOB 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 1H1 2H1 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 1H5 2H5 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 1H10 2H10 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 1H17 2H17 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 1H20 2H20 CONECT C25 4 C30 1H25 2H25 3H25 CONECT C27 4 N3 C28 C29 H27 CONECT C28 4 C27 1H28 2H28 3H28 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 1H21 2H21 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 1H32 2H32 3H32 CONECT O12 1 C26 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT HO13 1 O13 CONECT H4 1 C4 CONECT HN1 1 N1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT HO2 1 O2 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H18 1 C18 CONECT HN4 1 N4 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H22 1 C22 CONECT HO5 1 O5 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT HN5 1 N5 CONECT HN3 1 N3 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT HN6 1 N6 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT HO10 1 O10 CONECT H27 1 C27 CONECT H30 1 C30 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]- HETNAM 3 CEH PROPYL}-2-(CARBOXY-PHENYLACETYLAMINO-METHYL)-3,6- HETNAM 4 CEH DIHYDRO-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 N1 C10 CONECT C10 4 C2 1H10 2H10 C11 CONECT C11 3 C10 C16 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 O17 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 N7 C26 CONECT C26 4 C8 1H26 2H26 C27 CONECT C27 3 C26 C32 C28 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 C19 C5 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 H25 1 O25 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H17 1 O17 CONECT H13 1 C13 CONECT H12 1 C12 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H28 1 C28 END HET CEI 52 HETSYN CEI COELENTERAMIDE HETNAM CEI N-[3-BENZYL-5-(4-HYDROXYPHENYL)PYRAZIN-2-YL]-2-(4- HETNAM 2 CEI HYDROXYPHENYL)ACETAMIDE FORMUL CEI C25 H21 N3 O3 RESIDUE CEJ 13 CONECT C1 4 C2 C5 1H1C 2H1C CONECT O3 1 C2 CONECT C2 3 C1 O3 C10 CONECT C7 3 C5 O8 C10 CONECT C5 4 C1 C7 1H5C 2H5C CONECT O8 1 C7 CONECT C10 4 C2 C7 1H10 2H10 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT 1H10 1 C10 CONECT 2H10 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 CH14 CONECT C13 3 C14 C12 CH13 CONECT C12 3 C13 C17 N2 CONECT C17 3 C12 C16 CH17 CONECT C16 3 C15 C17 CH16 CONECT N2 3 C12 C3 N1 CONECT C3 3 N2 C5 C2 CONECT C5 3 C3 C10 C6 CONECT C10 3 C5 C9 CH10 CONECT C9 3 C10 C8 HC9 CONECT C8 3 C9 C11 C7 CONECT C11 4 C8 1H11 2H11 3H11 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 1HN3 2HN3 CONECT O2 1 S1 CONECT O1 1 S1 CONECT CH14 1 C14 CONECT CH13 1 C13 CONECT CH17 1 C17 CONECT CH16 1 C16 CONECT CH10 1 C10 CONECT HC9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT HC7 1 C7 CONECT HC6 1 C6 CONECT HC2 1 C2 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 END HET CEL 40 HETSYN CEL CELECOXIB HETNAM CEL 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL- HETNAM 2 CEL 1-YL]BENZENESULFONAMIDE FORMUL CEL C17 H14 N3 O2 F3 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 1H9 2H9 CONECT C10 3 C9 O11 H10 CONECT O11 1 C10 CONECT C12 3 C3 O13 O14 CONECT O13 1 C12 CONECT O14 2 C12 4HO1 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 1H9 1 C9 CONECT 2H9 1 C9 CONECT H10 1 C10 CONECT 4HO1 1 O14 END HET CEM 25 HETNAM CEM N-(1-CARBOXY-2-HYDROXY-4-OXO-BUTYL)-N-(3-OXO- HETNAM 2 CEM CISPROPENYL)AMINE FORMUL CEM C8 H11 N1 O5 RESIDUE CEN 44 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 1HC2 2HC2 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 1H13 2H13 CONECT N14 3 C7 C15 H14 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 4 C15 C5 1H17 2H17 CONECT C1 3 O2 O3 C CONECT O2 1 C1 CONECT O3 2 C13 C1 CONECT C 4 C1 1HC 2HC 3HC CONECT C5 4 C17 C9 1HC5 2HC5 CONECT C9 4 C5 C11 1HC9 2HC9 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 1HC 1 C CONECT 2HC 1 C CONECT 3HC 1 C CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT HO4 1 O4 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT H14 1 N14 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT HO 1 O 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 1HC2 2HC2 CONECT C3 3 C2 C3' C4 CONECT C3' 3 C3 1H3' 2H3' 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 1H13 2H13 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 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT HC8 1 C8 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H10 1 N10 CONECT H4A 1 O4A END HET CEO 36 HETSYN CEO HYDROLYZED CEPHALOTHIN HETNAM CEO 5-METHYLENE-2-[2-OXO-1-(2-THIOPHEN-2-YL-ACETYLAMINO)- HETNAM 2 CEO ETHYL]-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID FORMUL CEO C14 H14 N2 O4 S2 RESIDUE CEP 42 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 1H2 2H2 CONECT C3 3 C2 C4 C3' CONECT C3' 4 C3 C2' 1H3' 2H3' CONECT C2' 3 C3' O1' O2' CONECT O1' 1 C2' CONECT O2' 2 C2' C1' CONECT C1' 4 O2' 1H1' 2H1' 3H1' CONECT C4 3 C3 N5 C4' CONECT C4' 3 C4 O4A O4B CONECT O4A 1 C4' CONECT O4B 2 C4' HO4 CONECT N5 2 C4 C6 CONECT C6 4 S1 N5 C7 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 2 C7 O9 CONECT O9 1 C8 CONECT N10 3 C7 C11 HN1 CONECT C11 3 N10 C13 O12 CONECT O12 1 C11 CONECT C13 4 C11 C14 1H13 2H13 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 3H1' 1 C1' CONECT HO4 1 O4B CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN1 1 N10 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET CEP 42 HETNAM CEP CEPHALOTHIN GROUP FORMUL CEP C16 H16 N2 O6 S2 RESIDUE CEQ 20 CONECT SI1 4 C2 C3 C4 C5 CONECT C2 4SI1 1H2 2H2 3H2 CONECT C3 4SI1 1H3 2H3 3H3 CONECT C4 4SI1 1H4 2H4 3H4 CONECT C5 4SI1 C6 1H5 2H5 CONECT C6 4 C5 1H6 2H6 3H6 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 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 1HN1 2HN1 CONECT O1 1 C4 CONECT C2 4 C1 C3 1H2 2H2 CONECT O2 1 C1 CONECT C3 4 C2 O3 C4 1H3 CONECT O3 2 C3 HO3 CONECT C4 3 O1 C3 C5 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 3 C6 C8 1H7 CONECT C8 3 C7 C9 1H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 3 C9 C11 1H10 CONECT C11 3 C10 C12 1H11 CONECT C12 4 C11 1H12 2H12 3H12 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H11 1 C11 CONECT 1H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H8 1 C8 CONECT 1H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H3 1 C3 CONECT HO3 1 O3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 END HET CER 35 HETSYN CER CERULENIN HETNAM CER (2S, 3R)-3-HYDROXY-4-OXO-7,10-TRANS,TRANS- HETNAM 2 CER DODECADIENAMIDE 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 3H18 2H18 1H18 CONECT O17 2 C18 N16 CONECT N16 2 O17 C13 CONECT C13 3 C14 N16 C11 CONECT C4' 3 C4 O4A O4B CONECT O4A 2 C4' H4O CONECT O4B 1 C4' CONECT O9 1 C8 CONECT C8 3 O9 C7 O9A CONECT C3' 4 C3 3H3' 2H3' 1H3' CONECT C3 3 C3' C4 C2 CONECT C2 4 C3 S1 1H2 2H2 CONECT S1 2 C2 C6 CONECT C6 4 S1 C7 N5 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 3H18 1 C18 CONECT 2H18 1 C18 CONECT 1H18 1 C18 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 N10 CONECT HN5 1 N5 CONECT 3H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H3' 1 C3' CONECT HO9 1 O9A CONECT H4O 1 O4A END HET CES 43 HETSYN CES CEFUROXIME (INHIBITION FORM) HETNAM CES 2-[CARBOXY-(2-FURAN-2-YL-2-METHOXYIMINO-ACETYLAMINO)- HETNAM 2 CES METHYL]-5-METHYL-3,6-DIHYDRO-2H-[1,3]THIAZINE-4- HETNAM 3 CES CARBOXYLIC 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 1H10 2H10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT C12 4 C8 1H12 2H12 3H12 CONECT N13 3 C6 C14 HN3 CONECT C14 4 N13 C15 1H14 2H14 CONECT C15 4 C14 1H15 2H15 3H15 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT HN3 1 N13 CONECT HN7 1 N7 END HET CET 32 HETSYN CET DG-420315 HETNAM CET 2-CHLORO-4-ETHYLAMINO-6-(R(+)-2'-CYANO-4-BUTYLAMINO)- HETNAM 2 CET 1,3,5-TRIAZINE FORMUL CET C10 H15 N6 CL1 RESIDUE CF5 41 CONECT O1P 1 P CONECT P 4 O1P O5S O3P O2P CONECT O3P 2 P H3P CONECT O2P 2 P H2P CONECT O5S 2 P C5S CONECT C5S 4 O5S C4S 1H5S 2H5S CONECT C4S 4 C5S O4S C3S H4S CONECT C3S 4 C4S O3S C2S H3S CONECT O3S 2 C3S H1 CONECT O4S 2 C4S C1S CONECT C1S 4 O4S N3 C2S 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 1H7 2H7 CONECT C8 4 C7 O8 C9 H8 CONECT C9 3 C10 C8 N1 CONECT N1 2 C2 C9 CONECT O8 2 C8 HO8 CONECT HO8 1 O8 CONECT H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT HN6 1 N6 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H1S 1 C1S CONECT H4S 1 C4S CONECT 1H5S 1 C5S CONECT 2H5S 1 C5S CONECT H3P 1 O3P CONECT H2P 1 O2P CONECT H3S 1 C3S CONECT H1 1 O3S CONECT H2S 1 C2S CONECT H3 1 O2S END HET CF5 41 HETNAM CF5 COFORMYCIN 5'-PHOSPHATE FORMUL CF5 C11 H17 N4 O8 P1 RESIDUE CFA 19 CONECT C1 3 O1 O2 C2 CONECT C2 4 C1 O1' 1H2C 2H2C CONECT C1' 3 C2' O1' C6' 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 1H2C 1 C2 CONECT 2H2C 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 O3 CL2 RESIDUE CFB 31 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' 1H5' 2H5' 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' F 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 N1 CL CONECT CL 1 C2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 1HN6 2HN6 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H5' 1 O5' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H2' 1 C2' 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 N5 O3 CL1 F1 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 C10 C7 C14 FE 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 FE 10 C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 CONECT N1 3 C11 C12 C13 CONECT C12 4 N1 1H12 2H12 3H12 CONECT C13 4 N1 1H13 2H13 3H13 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 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 END HET CFC 34 HETNAM CFC 1-CARBOXY-1'-[(DIMETHYLAMINO)-CARBONYL]FERROCENE FORMUL CFC C14 H15 N1 O3 FE1 RESIDUE CFF 24 CONECT N1 3 C2 C10 C6 CONECT C2 3 N1 N3 O11 CONECT C10 4 N1 1H10 2H10 3H10 CONECT C6 3 N1 C5 O13 CONECT N3 3 C2 C12 C4 CONECT O11 1 C2 CONECT C12 4 N3 1H12 2H12 3H12 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 1H8 CONECT C14 4 N7 1H14 2H14 3H14 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H8 1 C8 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 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 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 3FE1 FE2 FE4 CONECT S4A 3FE1 FE3 FE4 CONECT S3A 2FE4 FE5 CONECT S2A 3FE1 FE2 FE3 CONECT S1B 3FE5 FE6 MO1 CONECT S2B 2FE2 FE6 CONECT S3B 3FE6 FE7 MO1 CONECT S4B 3FE5 FE7 MO1 CONECT S5 2FE3 FE7 END HET CFM 17 HETNAM CFM FE-MO-S CLUSTER FORMUL CFM FE7 MO1 S9 RESIDUE CFN 18 CONECT S3A 2FE4 FE5 CONECT FE4 4 S3A NX S1A S4A CONECT S1A 3FE4 FE1 FE2 CONECT S4A 3FE4 FE1 FE3 CONECT FE3 4 S4A NX S2A S5A CONECT S2A 3FE3 FE1 FE2 CONECT FE7 4 NX S3B S4B S5A CONECT S4B 3FE7 FE5 MO1 CONECT MO1 3 S4B S1B S3B CONECT S1B 3MO1 FE5 FE6 CONECT FE6 4 S1B NX S2B S3B CONECT FE2 4 S1A S2A NX S2B CONECT FE1 3 S1A S4A S2A CONECT FE5 4 S3A S4B S1B NX CONECT S2B 2FE6 FE2 CONECT S3B 3FE7 MO1 FE6 CONECT S5A 2FE3 FE7 CONECT NX 6FE4 FE3 FE7 FE6 FE2 FE5 END HET CFN 18 HETNAM CFN FE(7)-MO-S(9)-N CLUSTER FORMUL CFN N1 S9 FE7 MO1 RESIDUE CFO 4 CONECT CL 1FE2 CONECT FE2 2CL O CONECT O 2FE2 FE1 CONECT FE1 1 O END HET CFO 4 HETNAM CFO CHLORO DIIRON-OXO MOIETY FORMUL CFO O1 CL1 FE2 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 H8 1 C8 CONECT HN9 1 N9 END HET CFP 13 HETNAM CFP 6-CHLORO-2-FLUOROPURINE FORMUL CFP C5 H2 N4 CL1 F1 RESIDUE CFS 36 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB CH HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG CE1 1HD1 2HD1 CONECT CD2 4 CG CE2 1HD2 2HD2 CONECT CE1 4 CD1 CZ 1HE1 2HE1 CONECT CE2 4 CD2 CZ 1HE2 2HE2 CONECT CZ 4 CE1 CE2 1HZ 2HZ 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 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 1HE2 1 CE2 CONECT 2HE2 1 CE2 CONECT 1HZ 1 CZ CONECT 2HZ 1 CZ CONECT 1HE1 1 CE1 CONECT 2HE1 1 CE1 CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT HG 1 CG CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT HH1 1 OH1 CONECT HCH 1 CH CONECT HXT 1 OXT END HET CFS 36 HETNAM CFS 4-AMINO-5-CYCLOHEXYL-2,2-DIFLUORO-3-HYDROXY-PENTANOIC HETNAM 2 CFS ACID FORMUL CFS C11 H19 N1 O3 F2 RESIDUE CFT 4 CONECT C1 3 FB1 FB2 FB3 CONECT FB1 1 C1 CONECT FB2 1 C1 CONECT FB3 1 C1 END HET CFT 4 HETNAM CFT TRIFLUOROMETHYL FORMUL CFT C1 F3 RESIDUE CFX 45 CONECT C4 3 N1 O5 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 1HC9 2HC9 CONECT C10 3 C9 C11 C15 CONECT C11 3 N1 C10 C12 CONECT C15 4 C10 O30 1H15 2H15 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 1H17 2H17 3H17 CONECT N18 3 C3 C19 H18 CONECT C19 3 N18 O21 C20 CONECT O21 1 C19 CONECT C20 4 C19 C23 1H20 2H20 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 1H33 2H33 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H18 1 N18 CONECT HC2 1 C2 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT HXT 1 O14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H33 1 N33 CONECT 2H33 1 N33 END HET CFX 45 HETNAM CFX CEFOXITIN FORMUL CFX C16 H17 N3 O7 S2 RESIDUE CG 31 CONECT C1 3 C2 C9 1H1 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 1HN6 CONECT N7 3 C5 1HN7 2HN7 CONECT C8 3 C4 C9 1H8 CONECT C9 3 C1 C8 1H9 CONECT C10 4 C3 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 3 C2 C11 N13 CONECT N13 2 C12 N14 CONECT N14 3 N13 C15 1H14 CONECT C15 3 N14 N16 N17 CONECT N16 2 C15 1H16 CONECT N17 3 C15 1H17 2H17 CONECT 1HN6 1 N6 CONECT 1HN7 1 N7 CONECT 2HN7 1 N7 CONECT 1H8 1 C8 CONECT 1H9 1 C9 CONECT 1H1 1 C1 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H14 1 N14 CONECT 1H17 1 N17 CONECT 2H17 1 N17 CONECT 1H16 1 N16 END HET CG 31 HETNAM CG 4-AMIDINOINDAN-1-ONE-2'-AMIDINOHYDRAZONE FORMUL CG C11 H14 N6 RESIDUE CG2 65 CONECT N1G 3 C6G 1HNG C2G CONECT C2G 3 N1G N2G N3G CONECT N2G 3 C2G 1H2G 2H2G 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* 1HC' 2HC' 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* 1HCA 2HCA 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 1H4C 2H4C CONECT 1H2G 1 N2G CONECT 2H2G 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 1HC' 1 CE* CONECT 2HC' 1 CE* CONECT H2P 1 O2P CONECT HOB 1 O5* CONECT 1HCA 1 C5* CONECT 2HCA 1 C5* CONECT HCD 1 C4* CONECT HCE 1 C3* CONECT HCF 1 C1* CONECT HOC 1 O3* CONECT HCG 1 C2* CONECT H6U 1 C6U CONECT H5U 1 C5U CONECT 1H4C 1 N4C CONECT 2H4C 1 N4C CONECT 1HNG 1 N1G END HET CG2 65 HETNAM CG2 CYTIDYL-2'-5'-PHOSPHO-GUANOSINE FORMUL CG2 C19 H25 N8 O12 P1 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 1H8C 2H8C CONECT C7 4 C8 C6 1H7C 2H7C 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 H1 1 N1 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT H3 1 C3 CONECT H6 1 C6 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT H5 1 C5 CONECT HA 1 O3 CONECT H4 1 C4 CONECT HB 1 O4 CONECT HC 1 O5 CONECT HO 1 O2 END HET CGB 25 HETSYN CGB (1S,2R,3S,4R,5S)-8-AZABICYCLO[3.2.1]OCTANE-1,2,3,4- HETSYN 2 CGB TETROL HETNAM CGB CALYSTEGINE B2 FORMUL CGB C7 H13 N1 O4 RESIDUE CGF 29 CONECT O5 2 C5 C1 CONECT C1 4 O5 N1 C7 C2 CONECT C7 3 C1 O7 N7 CONECT N7 3 C7 1HN7 2HN7 CONECT O7 1 C7 CONECT N1 2 C1 N2 CONECT N2 2 N1 N3 CONECT N3 1 N2 CONECT C2 4 C1 H2 O2 C3 CONECT O2 2 C2 HO2 CONECT C3 4 C2 H3 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H4 O4 CONECT O4 2 C4 HO4 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 C5 O6 1H6 2H6 CONECT O6 2 C6 HO6 CONECT HO6 1 O6 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H5 1 C5 CONECT 1HN7 1 N7 CONECT 2HN7 1 N7 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 CGF 29 HETNAM CGF C-(1-AZIDO-ALPHA-D-GLUCOPYRANOSYL) FORMAMIDE FORMUL CGF C7 H12 N4 O6 RESIDUE CGN 15 CONECT CB 4 CG CA 1HB 2HB CONECT CG 4 CB CD 1HG 2HG 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 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 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 CO3* GO5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT CO5* 2CC5* CHO5 CONECT CC5* 4CO5* CC4* CH51 CH52 CONECT CC4* 4CC5* CC3* CO4* CH4* CONECT CO4* 2CC4* CC1* CONECT CC3* 4CC4* CC2* CO3* CH3* CONECT CO3* 2 P CC3* CONECT CC2* 4CC3* CC1* CH21 CH22 CONECT CC1* 4CO4* CC2* CN1 CH1* CONECT CN1 3CC1* CC2 CC6 CONECT CC2 3CN1 CN3 CO2 CONECT CN3 2 CC2 CC4 CONECT CC4 3CN3 CC5 CN4 CONECT CC5 3 CC4 CC6 CH5 CONECT CC6 3CN1 CC5 CH6 CONECT CO2 1 CC2 CONECT CN4 3 CC4 CH41 CH42 CONECT GO5* 2 P GC5* CONECT GC5* 4GO5* GC4* GH51 GH52 CONECT GC4* 4GC5* GO4* GC3* GH4* CONECT GO4* 2GC4* GC1* CONECT GC3* 4GC4* GO3* GC2* GH3* CONECT GO3* 2GC3* GHO3 CONECT GC2* 4GC3* GC1* GH21 GH22 CONECT GC1* 4GO4* GC2* GN9 GH1* CONECT GN9 3GC1* GC8 GC4 CONECT GC8 3GN9 GN7 GH8 CONECT GN7 2GC8 GC5 CONECT GC5 3GN7 GC6 GC4 CONECT GC6 3GC5 GO6 GN1 CONECT GO6 1GC6 CONECT GN1 3GC6 GC2 GH1 CONECT GC2 3GN1 GN2 GN3 CONECT GN2 3GC2 GHN1 GHN2 CONECT GN3 2GC2 GC4 CONECT GC4 3GN9 GC5 GN3 CONECT 2HOP 1 O2P CONECT CH51 1CC5* CONECT CH52 1CC5* CONECT CHO5 1CO5* CONECT CH4* 1CC4* CONECT CH3* 1CC3* CONECT CH21 1CC2* CONECT CH22 1CC2* CONECT CH1* 1CC1* CONECT CH41 1CN4 CONECT CH42 1CN4 CONECT CH5 1 CC5 CONECT CH6 1 CC6 CONECT GH51 1GC5* CONECT GH52 1GC5* CONECT GH4* 1GC4* CONECT GH3* 1GC3* CONECT GHO3 1GO3* CONECT GH21 1GC2* CONECT GH22 1GC2* CONECT GH1* 1GC1* CONECT GH8 1GC8 CONECT GH1 1GN1 CONECT GHN1 1GN2 CONECT GHN2 1GN2 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 1H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 1H4 CONECT C5 3 C4 C6 1H5 CONECT C6 3 C1 C5 1H6 CONECT C7 3 C3 N8 1H7 CONECT N8 2 C7 N12 CONECT C9 3 C1 N10 N11 CONECT N10 3 C9 1H10 2H10 CONECT N11 3 C9 1H11 2H11 CONECT N12 3 N8 C13 1H12 CONECT C13 3 N12 N15 N19 CONECT N15 3 C13 1H15 2H15 CONECT N19 3 C13 N20 1H19 CONECT N20 2 N19 C21 CONECT C21 3 N20 C22 1H21 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 1H23 CONECT C24 3 C23 C25 1H24 CONECT C25 3 C24 C26 1H25 CONECT C26 3 C25 C27 C28 CONECT C27 3 C22 C26 1H27 CONECT C28 3 C26 N29 N30 CONECT N29 3 C28 1H29 2H29 CONECT N30 3 C28 1H30 2H30 CONECT 1H15 1 N15 CONECT 2H15 1 N15 CONECT 1H12 1 N12 CONECT 1H7 1 C7 CONECT 1H2 1 C2 CONECT 1H4 1 C4 CONECT 1H5 1 C5 CONECT 1H6 1 C6 CONECT 1H10 1 N10 CONECT 2H10 1 N10 CONECT 1H11 1 N11 CONECT 2H11 1 N11 CONECT 1H19 1 N19 CONECT 1H21 1 C21 CONECT 1H23 1 C23 CONECT 1H24 1 C24 CONECT 1H25 1 C25 CONECT 1H29 1 N29 CONECT 2H29 1 N29 CONECT 1H30 1 N30 CONECT 2H30 1 N30 CONECT 1H27 1 C27 END HET CGQ 48 HETSYN CGQ CGP40215A, BIS[[3-(AMINOIMINOMETHYL)PHENYL]METHYLENE] HETSYN 2 CGQ CARBONIMIDIC DIHYDRAZIDE HETNAM CGQ 3-[C-[N'-(3-CARBAMIMIDOYL-BENZYLIDENIUM)-HYDRAZINO]- HETNAM 2 CGQ [[AMINOMETHYLIDENE]AMINIUM]-IMINOMETHYL]-BENZAMIDINIUM FORMUL CGQ C17 H22 N9 3+ RESIDUE CGR 59 CONECT O2B 2 PB HO2B CONECT PB 4 O2B RO5* O1B O3 CONECT O1B 1 PB CONECT O3 2 PB PA CONECT PA 4 O3 O5* O2A O1A CONECT O2A 1 PA CONECT O1A 2 PA HO1A CONECT RO5* 2 PB RC5* CONECT RC5* 4RO5* RC4* 1H5 2H5 CONECT RC4* 4RC5* RO4* RC3* HC4* CONECT RO4* 2RC4* RC1* CONECT RC1* 4RO4* RC2* N7 HC1* CONECT RC2* 4RC1* RO2* RC3* HC2* CONECT RO2* 2RC2* HO2 CONECT RC3* 4RC4* RC2* RO3* HC3* CONECT RO3* 2RC3* HO3 CONECT N7 3RC1* C8 C5A CONECT C8 4 N7 N9 1H8 2H8 CONECT N9 3 C8 C4A C1* CONECT C1* 4 N9 C2* O4* 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* 1H5* 2H5* 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 N1A N2A CONECT N2A 3 C2A 1H2A 2H2A 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 1H5 1RC5* CONECT 2H5 1RC5* CONECT HC4* 1RC4* CONECT HC1* 1RC1* CONECT HC2* 1RC2* CONECT HO2 1RO2* CONECT HC3* 1RC3* CONECT HO3 1RO3* CONECT 1H8 1 C8 CONECT 2H8 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 1H2A 1 N2A CONECT 2H2A 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 HE2 1 CE2 CONECT HC1 1 CC CONECT HC2 1 CC CONECT HD 1 CD CONECT HE 1 CE CONECT HZ 1 CZ CONECT HY 1 CY 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 HA 1 CA 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 H49 1 N35 CONECT H50 1 O48 END HET CGS 50 HETSYN CGS CGS-27023A HETNAM CGS N-HYDROXY-2(R)-[[(4-METHOXYPHENYL)SULFONYL](3-PICOLYL) HETNAM 2 CGS AMINO]-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 1H7C 2H7C CONECT C6 4 C5 O6 1H6C 2H6C CONECT O6 2 C6 H6 CONECT CB 4 CG C13 1HBC 2HBC 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 1H7C 1 C7 CONECT 2H7C 1 C7 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 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT H6 1 O6 CONECT 1HBC 1 CB CONECT 2HBC 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) HETSYN 2 CGT CYCLOHEXYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE HETNAM CGT CARBA-GLUCOTROPAEOLIN FORMUL CGT C15 H21 N1 O8 S2 RESIDUE CGU 22 CONECT N 3 CA 1HN 2HN 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 1HB 2HB CONECT CG 4 CB CD1 CD2 HG CONECT CD1 3 CG OE1 OE2 CONECT CD2 3 CG OE3 OE4 CONECT OE1 1 CD1 CONECT OE2 2 CD1 HE2 CONECT OE3 1 CD2 CONECT OE4 2 CD2 HE4 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HXT 1 OXT CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 CG CONECT HE2 1 OE2 CONECT HE4 1 OE4 END HET CGU 22 HETNAM CGU GAMMA-CARBOXY-GLUTAMIC ACID FORMUL CGU C6 H9 N1 O6 RESIDUE CH 36 CONECT O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 2HO* 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 1H4 2H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H1* 1 C1* CONECT HN3 1 N3 CONECT 1H4 1 N4 CONECT 2H4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3T 1 O3* 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 1HN4 2HN4 CONECT C1* 4 N1 C2* O4* H1* CONECT C2* 4 C1* C3* O2* H2* CONECT O2* 2 C2* *HO2 CONECT C3* 4 C2* C4* 2H3* H3* CONECT C4* 4 C3* O4* C5* H4* CONECT O4* 2 C1* C4* CONECT C5* 4 C4* O5* 1H5* 2H5* CONECT O5* 2 C5* PA CONECT PA 4 O5* O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG 2HOG CONECT O3G 2 PG 3HOG CONECT 2H3* 1 C3* CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 2HOG 1 O2G CONECT 3HOG 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 21H 2H CONECT 1H 1 C CONECT 2H 1 C END HET CH2 3 HETNAM CH2 METHYLENE GROUP FORMUL CH2 C1 H2 RESIDUE CH3 4 CONECT C 31HC 2HC 3HC CONECT 1HC 1 C CONECT 2HC 1 C CONECT 3HC 1 C END HET CH3 4 HETNAM CH3 METHYL GROUP FORMUL CH3 C1 H3 RESIDUE CH4 32 CONECT CA 4 CB1 HA C CB2 CONECT CB1 4 CA NG1 2HB1 3HB1 CONECT NG1 3 CB1 CD1 1HG CONECT CD1 4 NG1 CE1 2HD1 3HD1 CONECT CE1 4 CD1 NZ1 2HE1 3HE1 CONECT NZ1 3 CE1 1HZ1 2HZ1 CONECT CB2 4 CA 2HB2 3HB2 NG2 CONECT NG2 3 CB2 2HG CD2 CONECT CD2 4 NG2 2HD2 3HD2 CE2 CONECT CE2 4 CD2 2HE2 3HE2 NZ2 CONECT NZ2 3 CE2 1HZ2 2HZ2 CONECT C 2 CA O CONECT O 1 C CONECT 1HZ1 1 NZ1 CONECT 2HZ1 1 NZ1 CONECT 2HE1 1 CE1 CONECT 3HE1 1 CE1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HG 1 NG1 CONECT 2HB1 1 CB1 CONECT 3HB1 1 CB1 CONECT HA 1 CA CONECT 2HB2 1 CB2 CONECT 3HB2 1 CB2 CONECT 2HG 1 NG2 CONECT 2HD2 1 CD2 CONECT 3HD2 1 CD2 CONECT 2HE2 1 CE2 CONECT 3HE2 1 CE2 CONECT 1HZ2 1 NZ2 CONECT 2HZ2 1 NZ2 END HET CH4 32 HETNAM CH4 3-[(2-AMINOETHYL)AMINO]-2-{[(2-AMINOETHYL)AMINO] HETNAM 2 CH4 METHYL}PROPANAL FORMUL CH4 C8 H19 N4 O1 RESIDUE CH5 37 CONECT C1 4 O3P C2 1H1 2H1 CONECT C2 4 C1 O2 C3 H2 CONECT C3 4 C2 O3 1H3 2H3 CONECT C4 4 C5 O4P 1H4 2H4 CONECT C5 4 C4 N 1H5 2H5 CONECT C6 4 N 1H6 2H6 3H6 CONECT C7 4 N 1H7 2H7 3H7 CONECT C8 4 N 1H8 2H8 3H8 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H2P 1 O2P CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT HO3 1 O3 END HET CH5 37 HETSYN CH5 GLYCERO-3-PHOSPHOCHOLINE HETNAM CH5 2-(((R)-2,3-DIHYDROXYPROPYL)PHOSPHORYLOXY)-N,N,N- HETNAM 2 CH5 TRIMETHYLETHANAMINIUM FORMUL CH5 C8 H21 N1 O6 P1 1+ RESIDUE CH6 42 CONECT N1 3 CA1 1HN1 2HN1 CONECT CE 4 SD 1HE 2HE 3HE CONECT SD 2 CE CG1 CONECT CG1 4 SD CB1 1HG1 2HG1 CONECT CB1 4 CG1 CA1 1HB1 2HB1 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 1HA3 2HA3 CONECT C3 3 CA3 O3 H3 CONECT O3 1 C3 CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 3HE 1 CE CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT HA1 1 CA1 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HB2 1 CB2 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HOH 1 OH CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT H3 1 C3 END HET CH6 42 HETSYN CH6 CHROMOPHORE (MET-TYR-GLY) HETNAM CH6 [(4Z)-2-[1-AMINO-3-(METHYLSULFANYL)PROPYL]-4-(4- HETNAM 2 CH6 HYDROXYBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1- HETNAM 3 CH6 YL]ACETALDEHYDE FORMUL CH6 C16 H19 N3 O3 S1 RESIDUE CH7 41 CONECT NZ 2 CA1 CE CONECT CA1 3 NZ C1 CB CONECT CB 4 CA1 CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG CE 1HD 2HD CONECT CE 4 NZ CD 1HE 2HE CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT OH 2 CZ HOH CONECT CD2 3 CG2 CE2 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 N3 O2 CONECT O2 1 C2 CONECT N3 3 C1 C2 CA3 CONECT CA3 4 N3 C3 1HA3 2HA3 CONECT C3 3 CA3 OXT O3 CONECT O3 1 C3 CONECT OXT 2 C3 HXT CONECT HOH 1 OH CONECT HE1 1 CE1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HB2 1 CB2 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HB 1 CB CONECT 2HB 1 CB 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- HETNAM 2 CH7 TETRAHYDROPYRIDIN-2-YL)-4,5-DIHYDRO-1H-IMIDAZOL-1-YL] HETNAM 3 CH7 ACETIC ACID FORMUL CH7 C17 H17 N3 O4 RESIDUE CHA 30 CONECT C1 4 C2 O1 1H1 2H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C1' 1H3 2H3 CONECT C1' 4 C3 C2' C6' H1' CONECT C2' 4 C1' C3' 1H2' 2H2' CONECT C3' 4 C2' C4' 1H3' 2H3' CONECT C4' 4 C3' C5' 1H4' 2H4' CONECT C5' 4 C4' C6' 1H5' 2H5' CONECT C6' 4 C1' C5' 1H6' 2H6' CONECT N2 3 C2 1HN2 2HN2 CONECT O1 2 C1 HO1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H4' 1 C4' CONECT 2H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 1HN2 1 N2 CONECT 2HN2 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 C4 CL3 CONECT CL3 1 C3 CONECT C4 3 C3 C5 O4 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 O3 CL1 RESIDUE CHC 74 CONECT C1 4 C2 C10 1HC1 2HC1 CONECT C2 4 C1 C3 1HC2 2HC2 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 1HC4 2HC4 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 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 CH14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C13 C16 C20 CH17 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C19 4 C10 1H19 2H19 3H19 CONECT C20 4 C17 C21 C22 CH20 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C22 4 C20 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 3 C23 OT1 OT2 CONECT C25 4 C26 1H25 2H25 3H25 CONECT C26 4 C6 C25 1H26 2H26 CONECT OT1 2 C24 OHT1 CONECT OT2 1 C24 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT 1HC4 1 C4 CONECT 2HC4 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 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT CH14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT CH17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT CH20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT OHT1 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 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 1H6 2H6 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 1H11 2H11 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 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C19 4 C10 1H19 2H19 3H19 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C22 4 C20 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT O25 1 C24 CONECT C24 3 C23 O25 O26 CONECT O26 2 C24 H26 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H26 1 O26 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT H20 1 C20 CONECT H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H12 1 C12 CONECT HO12 1 O12 CONECT H14 1 C14 CONECT H8 1 C8 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H9 1 C9 CONECT H5 1 C5 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 END HET CHD 69 HETNAM CHD CHOLIC ACID FORMUL CHD C24 H40 O5 RESIDUE CHF 37 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CH CB HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG CE1 1HD1 2HD1 CONECT CD2 4 CG CE2 1HD2 2HD2 CONECT CE1 4 CD1 CZ 1HE1 2HE1 CONECT CE2 4 CD2 CZ 1HE2 2HE2 CONECT CZ 4 CE1 CE2 1HZ 2HZ CONECT CH 4 CA CM OH1 OH2 CONECT OH1 2 CH HH1 CONECT OH2 2 CH HH2 CONECT CM 4 CH C F1 F2 CONECT F1 1 CM CONECT F2 1 CM CONECT C 3 CM O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 CG CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 1HE1 1 CE1 CONECT 2HE1 1 CE1 CONECT 1HE2 1 CE2 CONECT 2HE2 1 CE2 CONECT 1HZ 1 CZ CONECT 2HZ 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 N1 O4 F2 RESIDUE CHG 26 CONECT C1 4 C2 C6 C7 H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C1 C5 1H6 2H6 CONECT C7 4 C1 C8 N7 H7 CONECT C8 3 C7 O1 O2 CONECT N7 3 C7 1HN7 2HN7 CONECT O1 1 C8 CONECT O2 2 C8 HO2 CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H7 1 C7 CONECT 1HN7 1 N7 CONECT 2HN7 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 1H6 2H6 3H6 CONECT C4 4 C5 1H4 2H4 C3 CONECT C3 4 C4 1H3 2H3 C2 CONECT C2 4 C3 1H2 2H2 N1 CONECT N1 4 C2 C9 C10 C8 CONECT C9 4 N1 1H9 2H9 3H9 CONECT C10 4 N1 1H10 2H10 3H10 CONECT C8 4 N1 1H8 2H8 3H8 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 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 3CL1 C2 C6 CONECT C2 3 C1 C3 1H2 CONECT C3 3 C2 C4 1H3 CONECT C4 3 C3 N1 C5 CONECT N1 3 C4 C8 HN1 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 1H6 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 1H10 CONECT C11 3 C10 O2 N3 CONECT O2 1 C11 CONECT N3 3 C11 C12 C16 CONECT C12 4 N3 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 O3 C15 H14 CONECT O3 2 C14 HO3 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 N3 C15 1H16 2H16 CONECT C17 4 C10 C18 1H17 2H17 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 1H19 CONECT C20 3 C19 C21 1H20 CONECT C21 3 C20 F1 C22 CONECT F1 1 C21 CONECT C22 3 C21 C23 1H22 CONECT C23 3 C18 C22 1H23 CONECT 1H22 1 C22 CONECT 1H23 1 C23 CONECT 1H20 1 C20 CONECT 1H19 1 C19 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H10 1 C10 CONECT HN2 1 N2 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT HO3 1 O3 CONECT H7 1 C7 CONECT HN1 1 N1 CONECT 1H6 1 C6 CONECT 1H2 1 C2 CONECT 1H3 1 C3 END HET CHI 54 HETNAM CHI 5-CHLORO-1H-INDOLE-2-CARBOXYLIC ACID [1-(4- HETNAM 2 CHI FLUOROBENZYL)-2-(4-HYDROXYPIPERIDIN-1YL)-2-OXOETHYL] HETNAM 3 CHI AMIDE FORMUL CHI C23 H23 N3 O3 CL1 F1 RESIDUE CHK 55 CONECT OX1 1 CX1 CONECT CX1 3 OX1 NX1 CX2 CONECT CX2 4 CX1 CX3 1HX2 2HX2 CONECT CX3 4 CX2 CX8 CX4 H1 CONECT CX4 4 CX3 CX5 1HX4 2HX4 CONECT CX5 4 CX4 CX6 1HX5 2HX5 CONECT CX6 4 CX5 CX7 1HX6 2HX6 CONECT CX7 4 CX6 CX8 1HX7 2HX7 CONECT CX8 4 CX3 CX7 1HX8 2HX8 CONECT NX1 3 CX1 CX9 CXB CONECT CX9 4 NX1 CXA 1HX9 2HX9 CONECT CXA 4 CX9 OX2 1HXA 2HXA CONECT OX2 2 CXA HX2 CONECT CXB 4 NX1 CXC 1HXB 2HXB 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 1HXG 2HXG CONECT OX7 2 CXG HX7 CONECT HX2 1 OX2 CONECT 1HXA 1 CXA CONECT 2HXA 1 CXA CONECT 1HX9 1 CX9 CONECT 2HX9 1 CX9 CONECT 1HXB 1 CXB CONECT 2HXB 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 1HXG 1 CXG CONECT 2HXG 1 CXG CONECT HX7 1 OX7 CONECT 1HX2 1 CX2 CONECT 2HX2 1 CX2 CONECT H1 1 CX3 CONECT 1HX8 1 CX8 CONECT 2HX8 1 CX8 CONECT 1HX7 1 CX7 CONECT 2HX7 1 CX7 CONECT 1HX6 1 CX6 CONECT 2HX6 1 CX6 CONECT 1HX5 1 CX5 CONECT 2HX5 1 CX5 CONECT 1HX4 1 CX4 CONECT 2HX4 1 CX4 END HET CHK 55 HETSYN CHK C-HEGA-8, CYCLOHEXYLETHANOYL-N-HYDROXYETHYLGLUCOAMIDE HETNAM CHK 6-[(CYCLOHEXYLACETYL)(2-HYDROXYETHYL)AMINO]-6-DEOXY-D- HETNAM 2 CHK XYLO-HEXITOL FORMUL CHK C16 H31 N1 O7 RESIDUE CHL 136 CONECT MG 4 N A N B N C N D 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 N A 3MG C1A C4A CONECT C1A 3 CHA N A C2A CONECT C2A 4 C1A C3A CAA H2A CONECT C3A 4 C2A C4A CMA H3A CONECT C4A 3 CHB N A C3A CONECT CMA 4 C3A 1HMA 2HMA 3HMA CONECT CAA 4 C2A CBA 1HAA 2HAA CONECT CBA 4 CAA CGA 1HBA 2HBA CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA C1 CONECT N B 3MG 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 1HMB 2HMB 3HMB CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB 1HBB 2HBB CONECT N C 3MG 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 3 C2C OMC HMC CONECT OMC 1 CMC CONECT CAC 4 C3C CBC 1HAC 2HAC CONECT CBC 4 CAC 1HBC 2HBC 3HBC CONECT N D 3MG 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 1HMD 2HMD 3HMD 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 1HED 2HED 3HED CONECT C1 4 O2A C2 1H1 2H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 1H4 2H4 3H4 CONECT C5 4 C3 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 1H9 2H9 3H9 CONECT C10 4 C8 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C13 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 1H19 2H19 3H19 CONECT C20 4 C18 1H20 2H20 3H20 CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT HAB 1 CAB CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT HMC 1 CMC CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 3HBC 1 CBC CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT HBD 1 CBD CONECT 1HED 1 CED CONECT 2HED 1 CED CONECT 3HED 1 CED CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 END HET CHL 136 HETNAM CHL CHLOROPHYLL B FORMUL CHL C55 H70 N4 O6 MG1 RESIDUE CHM 10 CONECT C1 4 C2 CL1 1H1 2H1 CONECT C2 3 C1 C3 O CONECT C3 4 C2 CL3 1H3 2H3 CONECT O 1 C2 CONECT CL1 1 C1 CONECT CL3 1 C3 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 END HET CHM 10 HETSYN CHM CHLOROMETYL-KETONE HETNAM CHM 1,3-DICHLORO-PROPAN-2-ONE FORMUL CHM C3 H4 O1 CL2 RESIDUE CHN 25 CONECT N1 3 C1 1HN1 2HN1 CONECT C1 4 N1 C2 1H1 2H1 CONECT C2 4 C1 C7 C3 1H2 CONECT C7 4 C2 C6 1H7 2H7 CONECT C6 4 C7 C5 1H6 2H6 CONECT C5 4 C6 C4 N2 1H5 CONECT C4 4 C5 C3 1H4 2H4 CONECT C3 4 C2 C4 1H3 2H3 CONECT N2 3 C5 1HN2 2HN2 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 END HET CHN 25 HETNAM CHN 4-AMINOMETHYL-CYCLOHEXYLAMINE FORMUL CHN C7 H16 N2 RESIDUE CHO 75 CONECT C1 4 C2 C10 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 O7 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 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C19 4 C10 1H19 2H19 3H19 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C22 4 C20 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 3 C23 O24 N25 CONECT O24 1 C24 CONECT N25 3 C24 C26 HN CONECT C26 4 N25 C27 1H26 2H26 CONECT C27 3 C26 OT1 OT2 CONECT OT1 1 C27 CONECT OT2 2 C27 HOT CONECT HN 1 N25 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H26 1 C26 CONECT 2H26 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 1HN 2HN 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 H2 CONECT C3 3 C2 C4 CL3 CONECT CL3 1 C3 CONECT C4 3 C3 C5 O4 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT H2 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 N1 O3 CL1 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 1HBC 2HBC 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 1HBP 2HBP CONECT CGP 4 CBP CDP 1HGP 2HGP CONECT CDP 4 NP CGP 1HDP 2HDP CONECT H 1 N CONECT HA 1 CA CONECT 1HBC 1 CB CONECT 2HBC 1 CB CONECT HD1 1 ND1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HAP 1 CAP CONECT 1HDP 1 CDP CONECT 2HDP 1 CDP CONECT 1HBP 1 CBP CONECT 2HBP 1 CBP CONECT 1HGP 1 CGP CONECT 2HGP 1 CGP END HET CHQ 31 HETSYN CHQ (3S,8AR)-3-(1H-IMIDAZOL-5-YLMETHYL)HEXAHYDROPYRROLO[1, HETSYN 2 CHQ 2-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 C5 O2 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 C11 O1 H10 CONECT O1 2 C10 C13 CONECT C11 4 C10 C12 O6 H11 CONECT O6 2 C11 C20 CONECT C12 3 C1 C11 H12 CONECT C13 4 O1 C14 O3 H13 CONECT O3 2 C13 C17 CONECT C14 4 C13 C15 N1 H14 CONECT N1 3 C14 C19 HN1 CONECT C19 4 N1 1H19 2H19 3H19 CONECT C15 4 C14 C16 O4 H15 CONECT O4 2 C15 HO4 CONECT C16 4 C15 C17 O5 H16 CONECT O5 2 C16 HO5 CONECT C17 4 O3 C16 C18 H17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT C20 3 O6 C21 O7 CONECT O7 1 C20 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 O9 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 C29 O8 CONECT O8 2 C28 C31 CONECT C31 4 O8 1H31 2H31 3H31 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 C32 CONECT C32 4 C30 1H32 2H32 3H32 CONECT C33 4 C4 C35 H33 O10 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 1H35 2H35 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 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT H15 1 C15 CONECT HO4 1 O4 CONECT H16 1 C16 CONECT HO5 1 O5 CONECT H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT HO9 1 O9 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT H29 1 C29 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT H33 1 C33 CONECT 1H35 1 C35 CONECT 2H35 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 1HN 2HN CONECT CA 4 N CH CB HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG CE1 1HD1 2HD1 CONECT CD2 4 CG CE2 1HD2 2HD2 CONECT CE1 4 CD1 CZ 1HE1 2HE1 CONECT CE2 4 CD2 CZ 1HE2 2HE2 CONECT CZ 4 CE1 CE2 1HZ 2HZ CONECT CH 4 CA CM OH HH CONECT OH 2 CH HO CONECT CM 4 CH C 1HM 2HM CONECT C 3 CM O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 CG CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 1HE1 1 CE1 CONECT 2HE1 1 CE1 CONECT 1HE2 1 CE2 CONECT 2HE2 1 CE2 CONECT 1HZ 1 CZ CONECT 2HZ 1 CZ CONECT HH 1 CH CONECT HO 1 OH CONECT 1HM 1 CM CONECT 2HM 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 1HC4 2HC4 CONECT C5 4 C4 N1 1HC5 2HC5 CONECT C6 4 N1 1H6 2H6 3H6 CONECT C7 4 N1 1H7 2H7 3H7 CONECT C8 4 N1 1H8 2H8 3H8 CONECT O6 2 C4 6HO CONECT N1 4 C5 C6 C7 C8 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 6HO 1 O6 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 END HET CHT 21 HETNAM CHT CHOLINE ION FORMUL CHT C5 H14 N1 O1 1+ RESIDUE CHX 18 CONECT C1 4 C6 C2 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C1 C5 1H6 2H6 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 END HET CHX 18 HETNAM CHX CYCLOHEXANE FORMUL CHX C6 H12 RESIDUE CHY 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 1H7 2H7 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 1H12 2H12 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C13 1H15 2H15 3H15 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 1H19 2H19 CONECT C20 4 C19 N5 1H20 2H20 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 1H25 2H25 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 1HN4 2HN4 CONECT N5 3 C20 C21 HN5 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 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 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT HN5 1 N5 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT HO4 1 O4 END HET CHY 86 HETNAM CHY CHYMOSTATIN FORMUL CHY C31 H42 N7 O6 1+ 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 H33 1 C8 CONECT H32 1 C7 CONECT H27 1 C4 CONECT H48 1 C19 CONECT H38 1 C11 CONECT H24 1 C1 CONECT H25 1 C1 CONECT H26 1 C1 CONECT H28 1 C5 CONECT H29 1 C5 CONECT H30 1 C6 CONECT H31 1 C6 CONECT H34 1 C9 CONECT H35 1 C9 CONECT H36 1 C10 CONECT H37 1 C10 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 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 H3 C2 C4 CONECT C2 3 C3 H2 C1 CONECT C1 3 C2 H1 C6 CONECT C6 3 C1 C7 C5 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 N9 C13 CONECT N9 3 C8 HN9 C5 CONECT C5 3 C6 N9 C4 CONECT C4 3 C3 C5 H4 CONECT C13 4 C8 H13 N12 C22 CONECT N12 3 C13 C17 C11 CONECT C17 3 N12 O20 C16 CONECT O20 1 C17 CONECT C16 4 C17 1H16 2H16 N15 CONECT N15 3 C16 C31 C18 CONECT C31 3 N15 O32 C11 CONECT O32 1 C31 CONECT C11 4 N12 C31 H11 C10 CONECT C10 4 C7 C11 1H10 2H10 CONECT C18 4 N15 1H18 2H18 3H18 CONECT C22 3 C13 C27 C23 CONECT C27 3 C22 H27 C26 CONECT C26 3 C27 H26 C25 CONECT C25 3 C26 O30 C24 CONECT O30 2 C25 C29 CONECT C29 4 O30 1H29 2H29 O28 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 1H16 1 C16 CONECT 2H16 1 C16 CONECT H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H27 1 C27 CONECT H26 1 C26 CONECT 1H29 1 C29 CONECT 2H29 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- HETNAM 2 CIA HEXAHYDRO-PYRAZINO[1',2':1,6]PYRIDO[3,4-B]INDOLE-1,4- HETNAM 3 CIA 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 1HB1 2HB1 CONECT CG1 4 CB1 CD1 CD2 HG1 CONECT CD1 4 CG1 1HD1 2HD1 3HD1 CONECT CD2 4 CG1 1HD2 2HD2 3HD2 CONECT C10 3 N1 C25 O28 CONECT C25 4 C10 1H25 2H25 3H25 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 1HB2 2HB2 CONECT CG2 4 CB2 CD3 CD4 HG2 CONECT CD3 4 CG2 1HD3 2HD3 3HD3 CONECT CD4 4 CG2 1HD4 2HD4 3HD4 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 1HB3 2HB3 CONECT CG3 4 CB3 C19 1HG3 2HG3 CONECT CE3 4 C19 1HE3 2HE3 3HE3 CONECT C19 4 CG3 CE3 1H19 2H19 CONECT 1HE3 1 CE3 CONECT 2HE3 1 CE3 CONECT 3HE3 1 CE3 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1HG3 1 CG3 CONECT 2HG3 1 CG3 CONECT 1HB3 1 CB3 CONECT 2HB3 1 CB3 CONECT HA3 1 CA3 CONECT HN3 1 N3 CONECT H3 1 C3 CONECT HA2 1 CA2 CONECT HN2 1 N2 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT HG2 1 CG2 CONECT 1HD4 1 CD4 CONECT 2HD4 1 CD4 CONECT 3HD4 1 CD4 CONECT 1HD3 1 CD3 CONECT 2HD3 1 CD3 CONECT 3HD3 1 CD3 CONECT HA1 1 CA1 CONECT HN1 1 N1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT HG1 1 CG1 CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 1 CD2 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 END HET CIB 64 HETSYN CIB CALPAIN IHIBITOR I HETNAM CIB 2-ACETYLAMINO-4-METHYL-PENTANOIC ACID [1-(1-FORMYL- HETNAM 2 CIB PENTYLCARBAMOYL)-3-METHYL-BUTYL]-AMIDE FORMUL CIB C20 H37 N3 O4 RESIDUE CIC 103 CONECT AN1 2AC2 AC6 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN3 AC5 AN9 CONECT AC5 3AC4 AC6 AN7 CONECT AC6 3AN1 AC5 AN6 CONECT AN6 3AC6 AH61 AH62 CONECT AN7 2AC5 AC8 CONECT AC8 3AN7 AN9 AH8 CONECT AN9 3AC4 AC8 AC1* CONECT AC1* 4AN9 AC2* AO4* AH1* CONECT AC2* 4AC1* AC3* AO2* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC3* 4AC2* AC4* AO3* AH3* CONECT AO3* 2AC3* AP3* CONECT AP3* 4AO3* AO7 AO8 AO9 CONECT AO7 1AP3* CONECT AO8 2AP3* 8HOA CONECT AO9 2AP3* 9HOA CONECT AC4* 4AC3* AC5* AO4* AH4* CONECT AO4* 2AC1* AC4* CONECT AC5* 4AC4* AO5* AH51 AH52 CONECT AO5* 2AC5* AP1 CONECT AP1 4AO5* AO1 AO2 AO3 CONECT AO1 1AP1 CONECT AO2 2AP1 2HOA CONECT AO3 2AP1 AP2 CONECT AP2 4AO3 AO4 AO5 AO6 CONECT AO4 1AP2 CONECT AO5 2AP2 5HOA CONECT AO6 2AP2 PC12 CONECT PC11 4PC10 PC12 PC13 PC14 CONECT PC12 4AO6 PC11 1H12 2H12 CONECT PC13 4PC11 1H13 2H13 3H13 CONECT PC14 4PC11 1H14 2H14 3H14 CONECT PC10 4PC11 PC9 PO10 H10 CONECT PO10 2PC10 HO1 CONECT PC9 3PC10 PO9 PN8 CONECT PO9 1PC9 CONECT PN8 3PC9 PC7 HN8 CONECT PC7 4PN8 PC6 1H7 2H7 CONECT PC6 4PC7 PC5 1H6 2H6 CONECT PC5 3PC6 PN4 PO5 CONECT PO5 1PC5 CONECT PN4 3PC5 PC3 HN4 CONECT PC3 4PN4 PC2 1H3 2H3 CONECT PC2 4PC3 PS1 1H2 2H2 CONECT PS1 2PC2 PC1 CONECT PC1 4PS1 C1 1H1 2H1 CONECT C1 4PC1 C2 H11 H12 CONECT C2 4 C1 C3 C4 O2 CONECT O2 2 C2 HO2 CONECT C3 3 C2 O32 O31 CONECT O31 1 C3 CONECT O32 2 C3 2HO3 CONECT C4 4 C2 C5 H41 H42 CONECT C5 3 C4 O51 O52 CONECT O51 1 C5 CONECT O52 2 C5 2HO5 CONECT AH2 1AC2 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH8 1AC8 CONECT AH1* 1AC1* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH3* 1AC3* CONECT 8HOA 1AO8 CONECT 9HOA 1AO9 CONECT AH4* 1AC4* CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT 2HOA 1AO2 CONECT 5HOA 1AO5 CONECT 1H12 1PC12 CONECT 2H12 1PC12 CONECT 1H13 1PC13 CONECT 2H13 1PC13 CONECT 3H13 1PC13 CONECT 1H14 1PC14 CONECT 2H14 1PC14 CONECT 3H14 1PC14 CONECT H10 1PC10 CONECT HO1 1PO10 CONECT HN8 1PN8 CONECT 1H7 1PC7 CONECT 2H7 1PC7 CONECT 1H6 1PC6 CONECT 2H6 1PC6 CONECT HN4 1PN4 CONECT 1H3 1PC3 CONECT 2H3 1PC3 CONECT 1H2 1PC2 CONECT 2H2 1PC2 CONECT 1H1 1PC1 CONECT 2H1 1PC1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO2 1 O2 CONECT 2HO3 1 O32 CONECT H41 1 C4 CONECT H42 1 C4 CONECT 2HO5 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 C22 C21 CONECT C18 4 C20 O16 1H18 2H18 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 C25 CL26 CONECT CL26 1 C23 CONECT C25 3 C23 C24 CL27 CONECT CL27 1 C25 CONECT C24 3 C25 C22 H24 CONECT C22 3 C20 C24 H22 CONECT N5 3 C2 C11 C9 CONECT C9 3 N5 S14 N4 CONECT N4 2 C9 C1 CONECT C1 3 N4 C3 C2 CONECT C2 3 C10 N5 C1 CONECT C3 3 C1 C7 C8 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 H12 1 C12 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H10 1 C10 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H21 1 C21 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- HETNAM 2 CID CARBALDEHYDE O-(3,4-DICHLOROBENZYL)OXIME FORMUL CID C19 H12 N3 O1 CL3 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 1H9 2H9 CONECT C10 4 C9 1H10 2H10 3H10 CONECT S11 4 C2 O11A O11B N12 CONECT O11A 1 S11 CONECT O11B 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' C5' CL4' 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' 1H8' 2H8' 3H8' CONECT H5' 1 C5' CONECT 1H8' 1 C8' CONECT 2H8' 1 C8' CONECT 3H8' 1 C8' CONECT H14 1 N14 CONECT H12 1 N12 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 END HET CIE 42 HETSYN CIE CHLORIMURON ETHYL HETNAM CIE 2-[[[[(4-CHLORO-6-METHOXY-2-PYRIMIDINYL)AMINO] HETNAM 2 CIE CARBONYL]AMINO]SULFONYL]BENZOIC ACID ETHYL ESTER FORMUL CIE C15 H15 CL1 N4 O6 S1 RESIDUE CIG 12 CONECT N01 3 C02 1H01 2H01 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 1H01 1 N01 CONECT 2H01 1 N01 CONECT H03 1 C03 CONECT H05 1 C05 END HET CIG 12 HETNAM CIG 2-AMINO-6-CHLOROPYRAZINE FORMUL CIG C4 H4 N3 CL1 RESIDUE CIL 50 CONECT C1 4 C2 C3 1H1 2H1 CONECT C2 4 C1 C3 C6 H2 CONECT C3 4 C1 C2 C4 C5 CONECT C4 4 C3 1H4 2H4 3H4 CONECT C5 4 C3 1H5 2H5 3H5 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 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 S 1H17 2H17 CONECT C18 4 S C19 1H18 2H18 CONECT C19 4 C18 N21 C20 H19 CONECT C20 3 C19 O22 O23 CONECT O22 2 C20 H22 CONECT O23 1 C20 CONECT N21 3 C19 1H21 2H12 CONECT S 2 C17 C18 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT H7 1 N7 CONECT H12 1 O12 CONECT H9 1 C9 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H19 1 C19 CONECT 1H21 1 N21 CONECT 2H12 1 N21 CONECT H22 1 O22 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 H25 C23 CONECT C23 3 O25 O24 C4 CONECT O24 1 C23 CONECT C4 4 C23 H4 C3 C5 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C1 1H6 2H6 CONECT C3 4 C4 1H3 2H3 C2 CONECT C2 4 C3 1H2 2H2 C1 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 H8 C9 CONECT C9 3 C8 H9 C10 CONECT C10 3 C9 O11 C13 CONECT O11 2 C10 C12 CONECT C12 4 O11 1H12 2H12 3H12 CONECT C13 3 C10 O14 C20 CONECT C20 3 C7 C13 H20 CONECT O14 2 C13 C15 CONECT C15 4 O14 H15 C19 C16 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C15 C18 1H19 2H19 CONECT H25 1 O25 CONECT H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT H15 1 C15 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H20 1 C20 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 END HET CIO 50 HETSYN CIO CIS-4-CYANO-4-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL] HETSYN 2 CIO CYCLOHEXANECARBOXYLIC 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 1H7 2H7 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 2HOP 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 CONECT 2HOP 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 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 N2 H2 CONECT N2 3 C2 1HN2 2HN2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 N6 1H5 2H5 CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 O7 N8 CONECT O7 1 C7 CONECT N8 3 C7 1HN8 2HN8 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT HN6 1 N6 CONECT 1HN8 1 N8 CONECT 2HN8 1 N8 END HET CIR 25 HETNAM CIR CITRULLINE FORMUL CIR C6 H13 N3 O3 RESIDUE CIS 152 CONECT C17 4 C16 1H17 2H17 3H17 CONECT C16 4 C17 C15 1H16 2H16 CONECT C15 4 C16 C14 1H15 2H15 CONECT C14 4 C15 C13 1H14 2H14 CONECT C13 4 C14 C12 1H13 2H13 CONECT C12 4 C13 C11 1H12 2H12 CONECT C11 4 C12 C10 1H11 2H11 CONECT C10 4 C11 C9 1H10 2H10 CONECT C9 4 C10 C8 1H9 2H9 CONECT C8 4 C9 C7 1H8 2H8 CONECT C7 4 C8 C6 1H7 2H7 CONECT C6 4 C7 C5 1H6 2H6 CONECT C5 4 C6 C4 1H5 2H5 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 1H 2H CONECT O 2 C C43 CONECT C43 4 O O6 C44 H43 CONECT C44 4 C43 C45 O3 H44 CONECT O3 2 C44 HO3 CONECT O6 2 C43 C47 CONECT C47 4 O6 C48 C46 H47 CONECT C48 4 C47 O7 1H48 2H48 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 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 4 C29 C31 1H30 2H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 4 C33 C35 1H34 2H34 CONECT C35 4 C34 C36 1H35 2H35 CONECT C36 4 C35 C37 1H36 2H36 CONECT C37 4 C36 C38 1H37 2H37 CONECT C38 4 C37 C39 1H38 2H38 CONECT C39 4 C38 C40 1H39 2H39 CONECT C40 4 C39 C41 1H40 2H40 CONECT C41 4 C40 1H41 2H41 3H41 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT 1H 1 C CONECT 2H 1 C CONECT H43 1 C43 CONECT H47 1 C47 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT HO7 1 O7 CONECT H46 1 C46 CONECT HO5 1 O5 CONECT H45 1 C45 CONECT H10 1 O10 CONECT H44 1 C44 CONECT HO3 1 O3 CONECT HN 1 N CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 END HET CIS 152 HETSYN CIS (2S,3R,4E)-N-NERVONIC-1-[BETA-D-(3-SULFATE)- HETSYN 2 CIS GALACTOPYRANOSYL]-2-AMINO-OCTADECENE-3-OL; CIS- HETSYN 3 CIS TETRACOSENOYL SULFATIDE HETNAM CIS (15Z)-N-((1S,2R,3E)-2-HYDROXY-1-{[(3-O-SULFO-BETA-D- HETNAM 2 CIS GALACTOPYRANOSYL)OXY]METHYL}HEPTADEC-3-ENYL)TETRACOS- HETNAM 3 CIS 15-ENAMIDE 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 1H2 2H2 CONECT C3 4 C2 C6 O7 C4 CONECT O7 2 C3 HO7 CONECT C4 4 C3 C5 1H4 2H4 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO7 1 O7 END HET CIT 21 HETNAM CIT CITRIC ACID FORMUL CIT C6 H8 O7 RESIDUE CIU 34 CONECT C1 4 C2 C6 1HC1 2HC1 CONECT C2 4 C1 C3 1HC2 2HC2 CONECT C3 4 C2 C4 N1 1HC3 CONECT C4 4 C3 C5 1HC4 2HC4 CONECT C5 4 C4 C6 1HC5 2HC5 CONECT C6 4 C1 C5 1HC6 2HC6 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 HN1 1 N1 CONECT HN2 1 N2 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 1HC3 1 C3 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 END HET CIU 34 HETNAM CIU N-CYCLOHEXYL-N'-(4-IODOPHENYL)UREA FORMUL CIU C13 H17 N2 O1 I1 RESIDUE CK1 19 CONECT CL7A 1 C3A CONECT C3A 3CL7A S2A C4A CONECT C4A 3 C3A C5A H4A CONECT S2A 2 C3A C1A CONECT C1A 3 S2A C5A CL6A CONECT CL6A 1 C1A CONECT C5A 3 C4A C1A C4 CONECT C4 3 C5A C5 N3 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 1HN7 2HN7 CONECT 1HN7 1 N7 CONECT 2HN7 1 N7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4A 1 C4A 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 N3 CL2 S1 RESIDUE CK2 24 CONECT C7A 4 C3A 1H7A 2H7A 3H7A CONECT C3A 3 C7A N2A S4A CONECT S4A 2 C3A C5A CONECT N2A 2 C3A C1A CONECT C1A 3 N2A C5A C6A CONECT C6A 4 C1A 1H6A 2H6A 3H6A CONECT C5A 3 S4A C1A C4 CONECT C4 3 C5A C5 N3 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 1HN7 2HN7 CONECT 1HN7 1 N7 CONECT 2HN7 1 N7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT 1H7A 1 C7A CONECT 2H7A 1 C7A CONECT 3H7A 1 C7A CONECT 1H6A 1 C6A CONECT 2H6A 1 C6A CONECT 3H6A 1 C6A 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 1H7A 2H7A 3H7A CONECT C3A 3 C7A N2A S4A CONECT S4A 2 C3A C5A CONECT N2A 2 C3A C1A CONECT C1A 3 N2A C5A C6A CONECT C6A 4 C1A 1H6A 2H6A 3H6A CONECT C5A 3 S4A C1A C4 CONECT C4 3 C5A N3 C5 CONECT N3 2 C4 C2 CONECT C5 3 C4 H5 C6 CONECT C6 3 C5 H6 N1 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 H10 1 O10 CONECT H8 1 C8 CONECT HN7 1 N7 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7A 1 C7A CONECT 2H7A 1 C7A CONECT 3H7A 1 C7A CONECT 1H6A 1 C6A CONECT 2H6A 1 C6A CONECT 3H6A 1 C6A 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 C4B F1B F9B CONECT F1B 1 C7B CONECT F9B 1 C7B CONECT C4B 3 C7B C3B C5B CONECT C5B 3 C4B H5B C6B 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 HN7 C2 CONECT C2 3 N7 N3 N1 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 C1A S4A CONECT S4A 2 C5A C3A CONECT C1A 3 C5A N2A C6A CONECT C6A 4 C1A 1H6A 2H6A 3H6A CONECT N2A 2 C1A C3A CONECT C3A 3 S4A N2A C7A CONECT C7A 4 C3A 1H7A 2H7A 3H7A CONECT HN7 1 N7 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7A 1 C7A CONECT 2H7A 1 C7A CONECT 3H7A 1 C7A CONECT 1H6A 1 C6A CONECT 2H6A 1 C6A CONECT 3H6A 1 C6A CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6B 1 C6B END HET CK4 37 HETSYN CK4 4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-(4- HETSYN 2 CK4 TRIFLUOROMETHYL-PHENYL)-AMINE HETNAM CK4 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4- HETNAM 2 CK4 (TRIFLUOROMETHYL)PHENYL]PYRIMIDIN-2-AMINE FORMUL CK4 C16 H13 N4 F3 S1 RESIDUE CK5 35 CONECT O7B 2 H7B C3B CONECT C3B 3 O7B C4B C2B 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 HN7 C2 CONECT C2 3 N7 N1 N3 CONECT N1 2 C2 C6 CONECT C6 3 N1 H6 C5 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 C6A 4 C1A 1H6A 2H6A 3H6A CONECT S4A 2 C5A C3A CONECT C3A 3 S4A N2A C7A CONECT N2A 2 C1A C3A CONECT C7A 4 C3A 1H7A 2H7A 3H7A CONECT H7B 1 O7B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT HN7 1 N7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT 1H7A 1 C7A CONECT 2H7A 1 C7A CONECT 3H7A 1 C7A CONECT 1H6A 1 C6A CONECT 2H6A 1 C6A CONECT 3H6A 1 C6A CONECT H2B 1 C2B END HET CK5 35 HETNAM CK5 3-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]- HETNAM 2 CK5 PHENOL FORMUL CK5 C15 H14 N4 O1 S1 RESIDUE CK6 37 CONECT C6A 4 C1A 1H6A 2H6A 3H6A 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 1H8A 2H8A 3H8A 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 C6B C2B 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 1H8A 1 C8A CONECT 2H8A 1 C8A CONECT 3H8A 1 C8A CONECT H7A 1 N7A CONECT 1H6A 1 C6A CONECT 2H6A 1 C6A CONECT 3H6A 1 C6A CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H6B 1 C6B CONECT H5B 1 C5B CONECT H7B 1 O7B CONECT H3B 1 C3B CONECT H2B 1 C2B END HET CK6 37 HETNAM CK6 4-[4-(4-METHYL-2-METHYLAMINO-THIAZOL-5-YL)-PYRIMIDIN- HETNAM 2 CK6 2-YLAMINO]-PHENOL FORMUL CK6 C15 H15 N5 O1 S1 RESIDUE CK7 35 CONECT N7A 31H7A 2H7A C3A CONECT C3A 3 N7A N2A S4A CONECT N2A 2 C3A C1A CONECT C1A 3 N2A C5A C6A CONECT C6A 4 C1A 1H6A 2H6A 3H6A 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 HN7 C1B CONECT C1B 3 N7 C6B C2B CONECT C6B 3 C1B H6B C5B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B N7B 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 1H7A 1 N7A CONECT 2H7A 1 N7A CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN7 1 N7 CONECT H6B 1 C6B CONECT H5B 1 C5B CONECT H4B 1 C4B CONECT H2B 1 C2B CONECT 1H6A 1 C6A CONECT 2H6A 1 C6A CONECT 3H6A 1 C6A END HET CK7 35 HETNAM CK7 [4-(2-AMINO-4-METHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-(3- HETNAM 2 CK7 NITRO-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 N7 N3 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 N2A 2 C1A C3A CONECT C3A 3 N2A C7A S4A CONECT S4A 2 C5A C3A CONECT C6A 4 C1A 1H6A 2H6A 3H6A CONECT C7A 4 C3A 1H7A 2H7A 3H7A CONECT N7 3 C2 C1B HN7 CONECT C1B 3 N7 C6B C2B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B N7B C5B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT N7B 3 C4B C8B C9B CONECT C8B 4 N7B 1H8B 2H8B 3H8B CONECT C9B 4 N7B 1H9B 2H9B 3H9B CONECT 1H8B 1 C8B CONECT 2H8B 1 C8B CONECT 3H8B 1 C8B CONECT 1H9B 1 C9B CONECT 2H9B 1 C9B CONECT 3H9B 1 C9B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT HN7 1 N7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT 1H6A 1 C6A CONECT 2H6A 1 C6A CONECT 3H6A 1 C6A CONECT 1H7A 1 C7A CONECT 2H7A 1 C7A CONECT 3H7A 1 C7A CONECT H2B 1 C2B CONECT H3B 1 C3B 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 1H18 2H18 CONECT N17 3 C18 C4 H17 CONECT C4 3 N17 N1 C5 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 1H12 2H12 3H12 CONECT C11 4 C10 1H11 2H11 3H11 CONECT N3 2 C6 C2 CONECT C2 3 N3 N13 N1 CONECT N1 2 C4 C2 CONECT N13 3 C2 C14 H13 CONECT C14 4 N13 C25 C15 H14 CONECT C25 4 C14 C26 1H25 2H25 CONECT C26 4 C25 1H26 2H26 3H26 CONECT C15 4 C14 O16 1H15 2H15 CONECT O16 2 C15 H16 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H16 1 O16 CONECT H13 1 N13 CONECT H17 1 N17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H27 1 O27 CONECT H8 1 C8 CONECT H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 END HET CK9 53 HETSYN CK9 OLOMOUCINE II HETNAM CK9 2-{[(2-{[(1R)-1-(HYDROXYMETHYL)PROPYL]AMINO}-9- HETNAM 2 CK9 ISOPROPYL-9H-PURIN-6-YL)AMINO]METHYL}PHENOL FORMUL CK9 C19 H26 N6 O2 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 C6 C10 CL5 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' 1H1' 2H1' CONECT C2' 4 C1' N2' 1H2' 2H2' CONECT N2' 3 C2' 1HN2 2HN2 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 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 1HN2 1 N2' CONECT 2HN2 1 N2' END HET CKI 30 HETNAM CKI N-(2-AMINOETHYL)-5-CHLOROISOQUINOLINE-8-SULFONAMIDE FORMUL CKI C11 H12 N3 O2 CL1 S1 RESIDUE CKP 28 CONECT O3P 1 P CONECT P 4 O3P O1 O1P O2P CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O1 2 P C1 CONECT C1 4 O1 C2 1H1 2H1 CONECT C2 4 C1 O5 H2 C3 CONECT O2 2 C5 HO2 CONECT C3 4 C2 H3 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H4 O4 CONECT O4 2 C4 HO4 CONECT C5 4 O2 C4 C6 O5 CONECT O5 2 C2 C5 CONECT C6 3 C5 O6B O6A CONECT O6B 2 C6 H6B CONECT O6A 1 C6 CONECT H6B 1 O6B CONECT HO2 1 O2 CONECT H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H1P 1 O1P CONECT H2P 1 O2P CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 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) HETNAM 2 CKP METHYL]TETRAHYDROFURAN-2-CARBOXYLIC ACID FORMUL CKP C6 H11 O10 P1 RESIDUE CL 1 CONECT CL 0 END HET CL 1 HETNAM CL CHLORIDE ION FORMUL CL CL1 1- RESIDUE CL1 137 CONECT MG 4 N A N B N C N D 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 N A 3MG C1A C4A CONECT C1A 3 CHA N A C2A CONECT C2A 4 C1A C3A CAA H2A CONECT C3A 4 C2A C4A CMA H3A CONECT C4A 3 CHB N A C3A CONECT CMA 4 C3A 1HMA 2HMA 3HMA CONECT CAA 4 C2A CBA 1HAA 2HAA CONECT CBA 4 CAA CGA 1HBA 2HBA CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA C1 CONECT N B 3MG 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 1HMB 2HMB 3HMB CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB 1HBB 2HBB CONECT N C 3MG 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 1HMC 2HMC 3HMC CONECT CAC 4 C3C CBC 1HAC 2HAC CONECT CBC 4 CAC 1HBC 2HBC 3HBC CONECT N D 3MG 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 1HMD 2HMD 3HMD 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 1HED 2HED 3HED CONECT C1 4 O2A C2 1H1 2H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 1H4 2H4 3H4 CONECT C5 4 C3 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 1H9 2H9 3H9 CONECT C10 4 C8 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C13 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 1H19 2H19 3H19 CONECT C20 4 C18 1H20 2H20 3H20 CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT HAB 1 CAB CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 3HBC 1 CBC CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT HBD 1 CBD CONECT 1HED 1 CED CONECT 2HED 1 CED CONECT 3HED 1 CED CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 END HET CL1 137 HETNAM CL1 ALPHA CHLOROPHYLL A FORMUL CL1 C55 H72 N4 O5 MG1 RESIDUE CL2 137 CONECT MG 4 N A N B N C N D 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 N A 3MG C1A C4A CONECT C1A 3 CHA N A C2A CONECT C2A 4 C1A C3A CAA H2A CONECT C3A 4 C2A C4A CMA H3A CONECT C4A 3 CHB N A C3A CONECT CMA 4 C3A 1HMA 2HMA 3HMA CONECT CAA 4 C2A CBA 1HAA 2HAA CONECT CBA 4 CAA CGA 1HBA 2HBA CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA C1 CONECT N B 3MG 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 1HMB 2HMB 3HMB CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB 1HBB 2HBB CONECT N C 3MG 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 1HMC 2HMC 3HMC CONECT CAC 4 C3C CBC 1HAC 2HAC CONECT CBC 4 CAC 1HBC 2HBC 3HBC CONECT N D 3MG 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 1HMD 2HMD 3HMD 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 1HED 2HED 3HED CONECT C1 4 O2A C2 1H1 2H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 1H4 2H4 3H4 CONECT C5 4 C3 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 1H9 2H9 3H9 CONECT C10 4 C8 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C13 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 1H19 2H19 3H19 CONECT C20 4 C18 1H20 2H20 3H20 CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT HAB 1 CAB CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 3HBC 1 CBC CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT HBD 1 CBD CONECT 1HED 1 CED CONECT 2HED 1 CED CONECT 3HED 1 CED CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 END HET CL2 137 HETNAM CL2 BETA CHLOROPHYLL A FORMUL CL2 C55 H72 N4 O5 MG1 RESIDUE CL3 43 CONECT O32 1 C27 CONECT N1 2 C6 N2 CONECT N2 3 N1 C3 C7 CONECT C3 3 N2 N9 C4 CONECT C4 3 C3 H4 C5 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 C21 C17 CONECT C11 3 C7 C12 C16 CONECT C12 3 C11 H12 C13 CONECT C13 3 C12 C14 N22 CONECT C14 3 C13 H14 C15 CONECT C15 3 C14 H15 C16 CONECT C16 3 C11 C15 H16 CONECT C17 3 C10 H17 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 H19 C20 CONECT C20 3 C19 H20 C21 CONECT C21 3 C10 C20 H21 CONECT N22 3 C13 C27 C23 CONECT C23 4 N22 1H23 2H23 3H23 CONECT C27 3 O32 N22 C28 CONECT C28 4 C27 1H28 2H28 3H28 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT H4 1 C4 CONECT H5 1 C5 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 1HC2 2HC2 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 1H17 2H17 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 1H17 1 N17 CONECT 2H17 1 N17 CONECT H13 1 C13 CONECT H19 1 C19 CONECT H11 1 C11 CONECT H10 1 O10 CONECT HC9 1 C9 CONECT HC7 1 C7 CONECT HO8 1 O8 CONECT HC5 1 C5 CONECT HC4 1 C4 CONECT HC1 1 C1 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT HN3 1 N3 CONECT H29 1 O29 CONECT H28 1 O28 CONECT H24 1 C24 CONECT H26 1 C26 END HET CL4 53 HETNAM CL4 N-{3-[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDRO- HETNAM 2 CL4 FURAN-2-YL]-ALLYL}-2,3-DIHYDROXY-5-NITRO-BENZAMIDE FORMUL CL4 C19 H19 N7 O8 RESIDUE CLA 137 CONECT MG 4 N A N B N C N D 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 N A 3MG C1A C4A CONECT C1A 3 CHA N A C2A CONECT C2A 4 C1A C3A CAA H2A CONECT C3A 4 C2A C4A CMA H3A CONECT C4A 3 CHB N A C3A CONECT CMA 4 C3A 1HMA 2HMA 3HMA CONECT CAA 4 C2A CBA 1HAA 2HAA CONECT CBA 4 CAA CGA 1HBA 2HBA CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA C1 CONECT N B 3MG 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 1HMB 2HMB 3HMB CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB 1HBB 2HBB CONECT N C 3MG 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 1HMC 2HMC 3HMC CONECT CAC 4 C3C CBC 1HAC 2HAC CONECT CBC 4 CAC 1HBC 2HBC 3HBC CONECT N D 3MG 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 1HMD 2HMD 3HMD 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 1HED 2HED 3HED CONECT C1 4 O2A C2 1H1 2H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 1H4 2H4 3H4 CONECT C5 4 C3 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 1H9 2H9 3H9 CONECT C10 4 C8 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C13 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 1H19 2H19 3H19 CONECT C20 4 C18 1H20 2H20 3H20 CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT HAB 1 CAB CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 3HBC 1 CBC CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT HBD 1 CBD CONECT 1HED 1 CED CONECT 2HED 1 CED CONECT 3HED 1 CED CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 END HET CLA 137 HETNAM CLA CHLOROPHYLL A FORMUL CLA C55 H72 N4 O5 MG1 RESIDUE CLB 42 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA OB3 1HB 2HB 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 1H7 2H7 CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 C3 H2 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 1HOB CONECT OB2 2 B 2HOB CONECT B 4 OB3 C8 OB1 OB2 CONECT C10 3 N9 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HXT 1 OXT CONECT HN9 1 N9 CONECT H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H5 1 C5 CONECT 1HOB 1 OB1 CONECT 2HOB 1 OB2 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 END HET CLB 42 HETNAM CLB D-PARA-CHLOROPHENYL-1-ACETAMIDOBORONIC ACID ALANINE FORMUL CLB C13 H19 N2 O6 B1 CL1 1- RESIDUE CLC 32 CONECT O1 1 C11 CONECT O2 2 HA C21 CONECT N2 3 C22 H2 C11 CONECT O4 2 H4 C50 CONECT C11 3 O1 N2 C12 CONECT C12 4 C11 1H12 2H12 3H12 CONECT C21 4 O2 1H21 2H21 C22 CONECT C50 4 O4 C1 H50 C22 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 N4 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N4 3 C4 O6 O5 CONECT O5 1 N4 CONECT O6 1 N4 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT H2 1 N2 CONECT H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H50 1 C50 CONECT HA 1 O2 CONECT H4 1 O4 CONECT HB 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H5 1 C5 END HET CLC 32 HETNAM CLC N-ACETYL-P-NITROPHENYLSERINOL FORMUL CLC C11 H14 N2 O5 RESIDUE CLD 42 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA OB3 1HB 2HB 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 1H7 2H7 CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 C3 H2 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 1HOB CONECT OB2 2 B 2HOB CONECT B 4 OB3 C8 OB1 OB2 CONECT C10 3 N9 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HXT 1 OXT CONECT HN9 1 N9 CONECT H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H5 1 C5 CONECT 1HOB 1 OB1 CONECT 2HOB 1 OB2 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 END HET CLD 42 HETNAM CLD D-PARA-CHLOROPHENYL-1-ACTEAMIDOBORONIC ACID ALANINE FORMUL CLD C13 H19 N2 O6 B1 CL1 1- RESIDUE CLE 23 CONECT N 3 CA HN H 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 1HD1 2HD1 3HD1 CONECT CD2 4 CG 1HD2 2HD2 3HD2 CONECT C 3 CA O N2 CONECT O 1 C CONECT N2 3 C 1HN2 2HN2 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN 1 N CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 1 CD2 CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 END HET CLE 23 HETNAM CLE LEUCINE AMIDE FORMUL CLE C6 H14 N2 O1 RESIDUE CLF 15 CONECT FE1 6 S3A S1 S2A FE2 FE3 FE4 CONECT FE2 7FE1 S1 S2A S4A FE3 FE4 FE8 CONECT FE3 6FE1 FE2 S2A S4A S3A FE4 CONECT FE4 7FE1 FE2 FE3 S1 S4A S3A FE5 CONECT S1 6FE1 FE2 FE4 FE5 FE6 FE8 CONECT S2A 3FE1 FE2 FE3 CONECT S4A 3FE2 FE3 FE4 CONECT S3A 3FE1 FE3 FE4 CONECT FE5 7FE4 S1 S2B S4B FE6 FE7 FE8 CONECT FE6 6 S1 FE5 S2B S3B FE7 FE8 CONECT FE7 6FE5 FE6 S2B S3B S4B FE8 CONECT FE8 7FE2 S1 FE5 FE6 FE7 S3B S4B CONECT S2B 3FE5 FE6 FE7 CONECT S3B 3FE6 FE7 FE8 CONECT S4B 3FE5 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 HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG CE 1HD 2HD CONECT CE 4 CD NZ 1HE 2HE CONECT NZ 3 CE CH HNZ CONECT CH 3 NZ OI CI CONECT OI 1 CH CONECT CI 4 CH NJ 1HI 2HI 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 1HL 2HL CONECT OM 2 CL NM CONECT NM 3 OM 1HNM 2HNM CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT HNZ 1 NZ CONECT 1HI 1 CI CONECT 2HI 1 CI CONECT HNJ 1 NJ CONECT 1HL 1 CL CONECT 2HL 1 CL CONECT HXT 1 OXT CONECT HN 1 N CONECT 1HNM 1 NM CONECT 2HNM 1 NM END HET CLG 39 HETNAM CLG 2-AMINO-6-[2-(2-AMINOOXY-ACETYLAMINO)-ACETYLAMINO]- HETNAM 2 CLG HEXANOIC ACID FORMUL CLG C10 H20 N4 O5 RESIDUE CLH 35 CONECT N 3 CA H HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG CE 1HD 2HD CONECT CE 4 CD NZ 1HE 2HE CONECT NZ 3 CE CH HNZ CONECT CH 3 NZ OI CI CONECT OI 1 CH CONECT CI 4 CH NJ 1HI 2HI 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 HL OM CONECT OM 1 CL CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT HNZ 1 NZ CONECT 1HI 1 CI CONECT 2HI 1 CI CONECT HNJ 1 NJ CONECT HL 1 CL CONECT HXT 1 OXT CONECT HN 1 N 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 1H12 2H12 CONECT C6 4 C12 C2 1H6 2H6 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 H14 1 O14 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H6 1 C6 CONECT 2H6 1 C6 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- HETNAM 2 CLI CARBOXYLIC ACID FORMUL CLI C12 H9 N1 O4 CL2 RESIDUE CLK 32 CONECT C1 4CL1A 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 1H4C 2H4C 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 H7 C8 CONECT C8 3 C7 H8 C9 CONECT C9 3 C8 N9 C10 CONECT N9 3 C9 1H9N 2H9N CONECT C10 3 C9 H10 C11 CONECT C11 3 C6 C10 H11 CONECT H1 1 C1 CONECT H2 1 N2 CONECT H3 1 C3 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT H5 1 C5 CONECT H4 1 O4 CONECT HA 1 O5 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H8 1 C8 CONECT 1H9N 1 N9 CONECT 2H9N 1 N9 CONECT H10 1 C10 END HET CLK 32 HETNAM CLK ALPHA-N-DICHLOROACETYL-P-AMINOPHENYLSERINOL FORMUL CLK C11 H14 N2 O3 CL2 RESIDUE CLL 123 CONECT C1 4 C2 C10 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 O2 H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 1H7 2H7 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 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C19 4 C10 1H19 2H19 3H19 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C22 4 C20 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 1H26 2H26 3H26 CONECT C27 4 C25 1H27 2H27 3H27 CONECT C28 3 C29 O1 O2 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 4 C29 C31 1H30 2H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C33 C35 1H34 2H34 CONECT C35 4 C34 C36 1H35 2H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 4 C37 C39 1H38 2H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 4 C40 C42 1H41 2H41 CONECT C42 4 C41 C43 1H42 2H42 CONECT C43 4 C42 C44 1H43 2H43 CONECT C44 4 C43 C45 1H44 2H44 CONECT C45 4 C44 1H45 2H45 3H45 CONECT O1 1 C28 CONECT O2 2 C3 C28 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 1 C45 END HET CLL 123 HETNAM CLL CHOLESTERYL LINOLEATE FORMUL CLL C45 H76 O2 RESIDUE CLM 32 CONECT C1 4CL1A 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 HN2 CONECT C3 4 N2 C4 C5 H3 CONECT C4 4 C3 O4 1H4 2H4 CONECT O4 2 C4 HO4 CONECT C5 4 C3 C6 O5 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 C10 N9 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 1H4 1 C4 CONECT 2H4 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 N2 O5 CL2 RESIDUE CLN 76 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 3FE 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 1HMA 2HMA 3HMA CONECT CAA 4 C2A CBA 1HAA 2HAA CONECT CBA 4 CAA CGA 1HBA 2HBA CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT N B 3FE 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 1HMB 2HMB 3HMB CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB 1HBB 2HBB CONECT N C 3FE C1C C4C CONECT C1C 3 CHC N C C2C CONECT C2C 4 C1C C3C CMC S CONECT C3C 4 C2C C4C CAC H3C CONECT C4C 3 CHD N C C3C CONECT CMC 4 C2C 1HMC 2HMC 3HMC CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC S CONECT S 2 C2C CBC CONECT N D 3FE 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 1HMD 2HMD 3HMD CONECT CAD 4 C3D CBD 1HAD 2HAD CONECT CBD 4 CAD CGD 1HBD 2HBD 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 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT H2A 1 O2A CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT HAB 1 CAB CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT H3C 1 C3C CONECT HAC 1 CAC CONECT HBC 1 CBC CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HBD 1 CBD CONECT 2HBD 1 CBD CONECT H2D 1 O2D END HET CLN 76 HETNAM CLN SULFUR SUBSTITUTED PROTOPORPHYRIN IX FORMUL CLN C34 H32 N4 O4 FE1 S1 RESIDUE CLO 1 CONECT CL 0 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 4FE1 FE2 FE4 S1B CONECT S2A 3FE1 FE2 FE3 CONECT S4A 3FE2 FE3 FE4 CONECT S3A 3FE1 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 3FE5 FE6 FE7 CONECT S3B 3FE6 FE7 FE8 CONECT S4B 3FE5 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 1H1 CONECT C2 3 C1 C3 1H2 CONECT C3 3 C2 C4 N2 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 1H5 CONECT C6 3 C5 C7 1H6 CONECT C7 3CL C6 C8 CONECT C8 3 C7 C9 1H8 CONECT C9 3 N1 C4 C8 CONECT N2 3 C3 C10 1HN2 CONECT C10 4 N2 C11 C18 1H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 N3 1H13 2H13 CONECT N3 3 C13 C14 C16 CONECT C14 4 N3 C15 1H14 2H14 CONECT C15 4 C14 1H15 2H15 3H15 CONECT C16 4 N3 C17 1H16 2H16 CONECT C17 4 C16 1H17 2H17 3H17 CONECT C18 4 C10 1H18 2H18 3H18 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H10 1 C10 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1HN2 1 N2 CONECT 1H2 1 C2 CONECT 1H1 1 C1 CONECT 1H5 1 C5 CONECT 1H6 1 C6 CONECT 1H8 1 C8 END HET CLQ 48 HETSYN CLQ CHLOROQUINE HETNAM CLQ N4-(7-CHLORO-QUINOLIN-4-YL)-N1,N1-DIETHYL-PENTANE-1,4- HETNAM 2 CLQ DIAMINE FORMUL CLQ C18 H26 N3 CL1 RESIDUE CLR 74 CONECT C1 4 C2 C10 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 O1 H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 1H7 2H7 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 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C19 4 C10 1H19 2H19 3H19 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C22 4 C20 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 1H26 2H26 3H26 CONECT C27 4 C25 1H27 2H27 3H27 CONECT O1 2 C3 H1 CONECT H1 1 O1 CONECT H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H14 1 C14 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H25 1 C25 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 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 1H2 2H2 CONECT C3 3 C2 C3' C4 CONECT C3' 4 C3 O20 1H3' 2H3' CONECT O20 2 C3' C21 CONECT C21 3 O20 O22 C23 CONECT O22 1 C21 CONECT C23 4 C21 1H23 2H23 3H23 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 1H13 2H13 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 H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H10 1 N10 CONECT H6 1 C6 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H7 1 C7 CONECT HO4 1 O4A CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 END HET CLS 42 HETSYN CLS 3-ACETOXYMETHYL-8-OXO-7-(2-THIOPHEN-2-YL-ACETYLAMINO)- HETSYN 2 CLS 5-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 1HA 2HA CONECT CB1 4 CA CG 1HB1 2HB1 CONECT CG 4 CB1 CD 1HG 2HG 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 1HA 1 CA CONECT 2HA 1 CA CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HG 1 CG CONECT 2HG 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 CLW 15 CONECT C1 3 C2 C6 1H1 CONECT C2 3 C1 C3 1H2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 N1 CONECT C5 3 C4 C6 1H5 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 1HN1 CONECT O2 1 C7 CONECT 1H5 1 C5 CONECT 1H1 1 C1 CONECT 1H2 1 C2 CONECT 1HN1 1 N1 END HET CLW 15 HETSYN CLW 5-CHLORO-2-BENZOXAZOLONE HETNAM CLW CHLORZOXAZONE FORMUL CLW C7 H4 N1 O2 CL1 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 O1 CL3 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 1H6 2H6 3H6 CONECT C7 4 C4 C8 N1 H7 CONECT C8 4 C7 C9 CL1 H8 CONECT C9 4 C8 1H9 2H9 3H9 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 1H12 2H12 CONECT C13 4 C12 C14 C16 H13 CONECT C14 4 C13 N2 1H14 2H14 CONECT N2 3 C11 C14 C15 CONECT C15 4 N2 1H15 2H15 3H15 CONECT C16 4 C13 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT HN1 1 N1 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO7 1 O7 END HET CLY 60 HETNAM CLY CLINDAMYCIN FORMUL CLY C18 H33 N2 O5 CL1 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 1H5 2H5 CONECT N6 3 C3 1H6 2H6 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 1H13 2H13 CONECT CL 3 C8 O1 O2 CONECT O1 1CL CONECT O2 1CL CONECT 1H6 1 N6 CONECT 2H6 1 N6 CONECT 1H5 1 N5 CONECT 2H5 1 N5 CONECT H11 1 C11 CONECT H12 1 C12 CONECT 1H13 1 N13 CONECT 2H13 1 N13 END HET CLZ 24 HETNAM CLZ 5-CHLORYL-2,4,6-QUINAZOLINETRIAMINE FORMUL CLZ C8 H8 N5 O2 CL1 RESIDUE CM 7 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 1H2 2H2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HO2 1 O2 END HET CM 7 HETNAM CM CARBOXYMETHYL GROUP FORMUL CM C2 H3 O2 RESIDUE CM1 105 CONECT FE 4 O36 O46 O2 O44 CONECT O2 2FE 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 O14 N11 CONECT N11 2 C10 C12 CONECT C12 4 N11 C15 C13 H12 CONECT C13 4 C12 O14 1H13 2H13 CONECT O14 2 C10 C13 CONECT C15 3 C12 N17 O16 CONECT O16 1 C15 CONECT N17 3 C15 C18 H17 CONECT C18 4 N17 C39 C19 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 1H23 2H23 3H23 CONECT C25 4 C22 C27 1H25 2H25 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 1H31 2H31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C33 N35 1H34 2H34 CONECT N35 3 C34 O36 C37 CONECT O36 2FE N35 CONECT C37 3 C30 N35 O38 CONECT O38 1 C37 CONECT C39 4 C18 C40 1H39 2H39 CONECT C40 4 C39 C41 1H40 2H40 CONECT C41 4 C40 C42 1H41 2H41 CONECT C42 4 C41 N43 1H42 2H42 CONECT N43 3 C42 C45 O44 CONECT O44 2FE N43 CONECT C45 4 N43 O46 C47 H45 CONECT O46 2FE C45 CONECT C47 3 C45 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 4 C48 C50 1H49 2H49 CONECT C50 4 C49 C51 1H50 2H50 CONECT C51 4 C50 C52 1H51 2H51 CONECT C52 4 C51 C53 1H52 2H52 CONECT C53 4 C52 C54 1H53 2H53 CONECT C54 4 C53 C55 1H54 2H54 CONECT C55 3 C54 O56 O57 CONECT O56 2 C55 H56 CONECT O57 1 C55 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT H22 1 C22 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H27 1 C27 CONECT H28 1 O28 CONECT H29 1 N29 CONECT H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H48 1 C48 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 1H54 1 C54 CONECT 2H54 1 C54 CONECT H56 1 O56 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT H18 1 C18 CONECT H17 1 N17 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 END HET CM1 105 HETNAM CM1 CARBOXYMYCOBACTIN S FORMUL CM1 C36 H51 N5 O12 FE1 RESIDUE CM2 102 CONECT FE 4 O46 O2 O44 O36 CONECT O2 2FE 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 1H13 2H13 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 C39 C19 H18 CONECT C19 3 C18 O20 O21 CONECT O20 1 C19 CONECT O21 2 C19 C22 CONECT C22 4 O21 C25 1H22 2H22 CONECT C25 4 C22 C27 1H25 2H25 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 1H31 2H31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C33 N35 1H34 2H34 CONECT N35 3 C34 O36 C37 CONECT O36 2FE N35 CONECT C37 3 C30 N35 O38 CONECT O38 1 C37 CONECT C39 4 C18 C40 1H39 2H39 CONECT C40 4 C39 C41 1H40 2H40 CONECT C41 4 C40 C42 1H41 2H41 CONECT C42 4 C41 N43 1H42 2H42 CONECT N43 3 C42 C45 O44 CONECT O44 2FE N43 CONECT C45 4 N43 C47 O46 H45 CONECT O46 2FE C45 CONECT C47 3 C45 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 4 C48 C50 1H49 2H49 CONECT C50 4 C49 C51 1H50 2H50 CONECT C51 4 C50 C52 1H51 2H51 CONECT C52 4 C51 C53 1H52 2H52 CONECT C53 4 C52 C54 1H53 2H53 CONECT C54 4 C53 C55 1H54 2H54 CONECT C55 3 C54 O56 O57 CONECT O56 1 C55 CONECT O57 2 C55 H57 CONECT H57 1 O57 CONECT 1H54 1 C54 CONECT 2H54 1 C54 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT H48 1 C48 CONECT H47 1 C47 CONECT H45 1 C45 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 1H13 1 C13 CONECT 2H13 1 C13 CONECT H17 1 N17 CONECT H18 1 C18 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H29 1 N29 CONECT H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 END HET CM2 102 HETNAM CM2 CARBOXYMYCOBACTIN T FORMUL CM2 C35 H49 N5 O12 FE1 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 C9 O8 CONECT O8 2 C7 HO8 CONECT C9 3 C7 C11 F10 CONECT F10 1 C9 CONECT C11 3 C4 C9 C12 CONECT C12 4 C1 C11 C13 H12 CONECT C13 4 C12 1H13 2H13 3H13 CONECT C14 3 C1 C20 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C19 O18 CONECT O18 2 C17 H18 CONECT C19 3 C17 C20 H19 CONECT C20 3 C14 C19 H20 CONECT C21 3 C2 C26 C22 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 1H28 2H28 CONECT C29 4 C28 N30 1H29 2H29 CONECT N30 3 C29 C35 C31 CONECT C31 4 N30 C32 1H31 2H31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C33 C35 1H34 2H34 CONECT C35 4 N30 C34 1H35 2H35 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT H12 1 C12 CONECT HO8 1 O8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H23 1 C23 CONECT H22 1 C22 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT H1 1 C1 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 O18 CONECT H16 1 C16 CONECT H15 1 C15 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 N1 O4 F1 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 C9 O8 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 1H12 2H12 3H12 CONECT C13 3 C1 C19 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C18 O17 CONECT O17 2 C16 H17 CONECT C18 3 C16 C19 H18 CONECT C19 3 C13 C18 H19 CONECT C20 3 C2 C25 C21 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 1H27 2H27 CONECT C28 4 C27 N29 1H28 2H28 CONECT N29 3 C28 C33 C30 CONECT C30 4 N29 C31 1H30 2H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 N29 C32 1H33 2H33 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT H11 1 C11 CONECT H9 1 C9 CONECT HO8 1 O8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H21 1 C21 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT H1 1 C1 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 O17 CONECT H15 1 C15 CONECT H14 1 C14 END HET CM4 64 HETNAM CM4 (2R,3R,4S)-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-(2- HETNAM 2 CM4 PYRROLIDIN-1-YLETHOXY)PHENYL]CHROMAN-6-OL FORMUL CM4 C28 H31 N1 O4 RESIDUE CM5 76 CONECT C7 4 C8 C6 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C6 1H11 2H11 CONECT C6 4 C7 C11 C5 H6 CONECT C5 4 C6 C4 1H5 2H5 CONECT C4 4 C5 C3 1H4 2H4 CONECT C3 4 C4 C2 1H3 2H3 CONECT C2 4 C3 C1 1H2 2H2 CONECT C1 4 C2 O12 1H1 2H1 CONECT O12 2 C1 C13 CONECT C13 4 O12 C18 O14 H13 CONECT C18 4 C13 C17 O22 H18 CONECT O22 2 C18 H22 CONECT C17 4 C18 C16 O21 H17 CONECT O21 2 C17 H21 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 C19 H15 CONECT C19 4 C15 O20 1H19 2H19 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 1H30 2H30 CONECT O31 2 C30 H31 CONECT C27 4 C26 C28 O32 H27 CONECT O32 2 C27 H32 CONECT C28 4 C27 C29 O33 H28 CONECT O33 2 C28 H33 CONECT C29 4 C24 C28 O34 H29 CONECT O34 2 C29 H34 CONECT H31 1 O31 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H21 1 O21 CONECT H18 1 C18 CONECT H22 1 O22 CONECT H13 1 C13 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H6 1 C6 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H15 1 C15 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H20 1 O20 CONECT H29 1 C29 CONECT H34 1 O34 CONECT H28 1 C28 CONECT H33 1 O33 CONECT H27 1 C27 CONECT H32 1 O32 END HET CM5 76 HETSYN CM5 5-CYCLOHEXYLPENTYL 4-O-ALPHA-D-GLUCOPYRANOSYL-BETA-D- HETSYN 2 CM5 GLUCOPYRANOSIDE; CYMAL-5 HETNAM CM5 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE FORMUL CM5 C23 H42 O11 RESIDUE CMA 35 CONECT CA 4 CB C N HA CONECT CB 4 CA CG 1HB 2HB CONECT O 1 C CONECT C 3 CA O OXT CONECT C1 4 C2 N 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 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 1HG 2HG CONECT CD 4 CG NE 1HD 2HD CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ 1HH1 2HH1 CONECT NH2 2 CZ 1HH2 CONECT OXT 2 C HXT CONECT 1HH1 1 NH1 CONECT 2HH1 1 NH1 CONECT 1HH2 1 NH2 CONECT HE 1 NE CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HA 1 CA CONECT HXT 1 OXT CONECT H 1 N CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HO2 1 O2 END HET CMA 35 HETNAM CMA N2-(CARBOXYETHYL)-L-ARGININE FORMUL CMA C9 H18 N4 O4 RESIDUE CMB 54 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 1H10 2H10 3H10 CONECT C11 3 C8 N12 O45 CONECT N12 3 C11 C13 H12 CONECT C13 4 N12 C14 1H13 2H13 CONECT C14 3 C13 C26 C30 CONECT C17 4 N7 C18 1H17 2H17 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 2 C18 C24 CONECT C26 3 C14 C27 H26 CONECT C27 3 C26 C28 CL1 CONECT C28 3 C27 C29 H28 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 1H53 2H53 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC6 1 C6 CONECT HC9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT H12 1 N12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT 1H53 1 N53 CONECT 2H53 1 N53 CONECT H32 1 N32 END HET CMB 54 HETNAM CMB 1-(3-CARBAMIMIDOYL-BENZYL)-4-METHYL-1H-INDOLE-2- HETNAM 2 CMB CARBOXYLIC ACID 3,5-DICHLORO-BENZYLAMIDE FORMUL CMB C25 H22 N4 O1 CL2 RESIDUE CMC 90 CONECT AN1 2AC2 AC6 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN3 AC5 AN9 CONECT AC5 3AC4 AC6 AN7 CONECT AC6 3AN1 AC5 AN6 CONECT AN6 3AC6 AH61 AH62 CONECT AN7 2AC5 AC8 CONECT AC8 3AN7 AN9 AH8 CONECT AN9 3AC4 AC8 AC1* CONECT AC1* 4AN9 AC2* AO4* AH1* CONECT AC2* 4AC1* AC3* AO2* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC3* 4AC2* AC4* AO3* AH3* CONECT AO3* 2AC3* AP3* CONECT AP3* 4AO3* AO7 AO8 AO9 CONECT AO7 1AP3* CONECT AO8 2AP3* 8HOA CONECT AO9 2AP3* 9HOA CONECT AC4* 4AC3* AC5* AO4* AH4* CONECT AO4* 2AC1* AC4* CONECT AC5* 4AC4* AO5* AH51 AH52 CONECT AO5* 2AC5* AP1 CONECT AP1 4AO5* AO1 AO2 AO3 CONECT AO1 1AP1 CONECT AO2 2AP1 2HOA CONECT AO3 2AP1 AP2 CONECT AP2 4AO3 AO4 AO5 AO6 CONECT AO4 1AP2 CONECT AO5 2AP2 5HOA CONECT AO6 2AP2 PC12 CONECT PC11 4PC10 PC12 PC13 PC14 CONECT PC12 4AO6 PC11 1H12 2H12 CONECT PC13 4PC11 1H13 2H13 3H13 CONECT PC14 4PC11 1H14 2H14 3H14 CONECT PC10 4PC11 PC9 PO10 H10 CONECT PO10 2PC10 HO1 CONECT PC9 3PC10 PO9 PN8 CONECT PO9 1PC9 CONECT PN8 3PC9 PC7 HN8 CONECT PC7 4PN8 PC6 1H7 2H7 CONECT PC6 4PC7 PC5 1H6 2H6 CONECT PC5 3PC6 PN4 PO5 CONECT PO5 1PC5 CONECT PN4 3PC5 PC3 HN4 CONECT PC3 4PN4 PC2 1H3 2H3 CONECT PC2 4PC3 PS1 1H2 2H2 CONECT PS1 2PC2 C1 CONECT C1 4PS1 C2 H11 H12 CONECT C2 3 C1 O21 O22 CONECT O21 1 C2 CONECT O22 2 C2 2HO2 CONECT AH2 1AC2 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH8 1AC8 CONECT AH1* 1AC1* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH3* 1AC3* CONECT 8HOA 1AO8 CONECT 9HOA 1AO9 CONECT AH4* 1AC4* CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT 2HOA 1AO2 CONECT 5HOA 1AO5 CONECT 1H12 1PC12 CONECT 2H12 1PC12 CONECT 1H13 1PC13 CONECT 2H13 1PC13 CONECT 3H13 1PC13 CONECT 1H14 1PC14 CONECT 2H14 1PC14 CONECT 3H14 1PC14 CONECT H10 1PC10 CONECT HO1 1PO10 CONECT HN8 1PN8 CONECT 1H7 1PC7 CONECT 2H7 1PC7 CONECT 1H6 1PC6 CONECT 2H6 1PC6 CONECT HN4 1PN4 CONECT 1H3 1PC3 CONECT 2H3 1PC3 CONECT 1H2 1PC2 CONECT 2H2 1PC2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT 2HO2 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 C5 O4 CONECT O4 2 C4 C21 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 C7 O6 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 C9 O8 CONECT O8 2 C8 HO8 CONECT C9 3 C8 C10 C16 CONECT C10 4 C9 C11 O10 H10 CONECT O10 2 C10 C1* CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C15 O12 C13 CONECT O12 2 C12 2HO1 CONECT C13 3 C12 C14 O13 CONECT O13 1 C13 CONECT C14 4 C13 O14 1H14 2H14 CONECT O14 2 C14 4HO1 CONECT C15 4 C12 C16 1H15 2H15 CONECT C16 3 C9 C15 C17 CONECT C17 3 C16 C18 O17 CONECT O17 2 C17 7HO1 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 C20 O19 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT C21 4 O4 1H21 2H21 3H21 CONECT C1* 4 O10 C2* O5* H1* CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C3* 4 C2* C4* N3* H3* CONECT C4* 4 C3* C5* O4* H4* CONECT O4* 2 C4* *HO4 CONECT C5* 4 C4* C6* O5* H5* CONECT O5* 2 C1* C5* CONECT C6* 4 C5* 1H6* 2H6* 3H6* CONECT N3* 3 C3* C33 C53 CONECT C33 4 N3* C23 C73 H33 CONECT C23 4 C33 O16 1H23 2H23 CONECT O16 2 C23 C63 CONECT C63 4 O16 C53 1H63 2H63 CONECT C53 4 N3* C63 1H53 2H53 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 1H11 1 C11 CONECT 2H11 1 C11 CONECT 2HO1 1 O12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 4HO1 1 O14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 7HO1 1 O17 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT *HO4 1 O4* CONECT H5* 1 C5* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT 3H6* 1 C6* CONECT H33 1 C33 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 1H63 1 C63 CONECT 2H63 1 C63 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 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA SG 1HB 2HB CONECT SG 2 CB SD CONECT SD 2 SG CE CONECT CE 4 SD CZ 1HE 2HE CONECT CZ 4 CE OH 1HZ 2HZ CONECT OH 2 CZ HO CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 1HZ 1 CZ CONECT 2HZ 1 CZ CONECT HO 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 1H24 2H24 CONECT C26 4 C24 O4 1H26 2H26 CONECT O4 2 C26 C27 CONECT C27 4 O4 C25 1H27 2H27 CONECT C25 4 C27 N2 1H25 2H25 CONECT N2 3 C24 C25 C23 CONECT C23 3 N2 O3 C22 CONECT O3 1 C23 CONECT C22 4 C23 N1 1H22 2H22 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 1H17 2H17 CONECT C20 4 C17 C21 1H20 2H20 CONECT C21 4 C20 C19 1H21 2H21 CONECT C19 4 C21 C18 1H19 2H19 CONECT C18 4 C16 C19 1H18 2H18 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 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H1 1 O1 CONECT H3 1 C3 CONECT H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET CMF 63 HETNAM CMF 3-CYCLOHEXYL-1-(2-MORPHOLIN-4-YL-2-OXOETHYL)-2-PHENYL- HETNAM 2 CMF 1H-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 2H9 1H9 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 H9 CONECT N2 3 C2 2H2 1H2 CONECT C10 4 C9 C11 C15 H10 CONECT C11 4 C10 C12 2H11 1H11 CONECT C12 4 C11 C13 2H12 1H12 CONECT C13 4 C12 C14 2H13 1H13 CONECT C14 4 C13 C15 2H14 1H14 CONECT C15 4 C10 C14 2H15 1H15 CONECT 2H9 1 C9 CONECT 1H9 1 C9 CONECT H8 1 C8 CONECT H9 1 N9 CONECT H10 1 C10 CONECT 2H11 1 C11 CONECT 1H11 1 C11 CONECT 2H12 1 C12 CONECT 1H12 1 C12 CONECT 2H13 1 C13 CONECT 1H13 1 C13 CONECT 2H14 1 C14 CONECT 1H14 1 C14 CONECT 2H15 1 C15 CONECT 1H15 1 C15 CONECT 2H2 1 N2 CONECT 1H2 1 N2 END HET CMG 35 HETNAM CMG 6-O-CYCLOHEXYLMETHYL GUANINE FORMUL CMG C12 H17 N5 O1 RESIDUE CMH 15 CONECT N 3 CA 1HN 2HN 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 1HBC 2HBC CONECT SG 2 CB HG CONECT CM 1HG CONECT HG 2 SG CM CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HBC 1 CB CONECT 2HBC 1 CB CONECT HXT 1 OXT END HET CMH 15 HETNAM CMH S-(METHYLMERCURY)-L-CYSTEINE FORMUL CMH C4 H6 N1 O2 HG1 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 1H10 2H10 3H10 CONECT C11 3 C8 N12 O45 CONECT N12 3 C11 C13 H12 CONECT C13 4 N12 C14 1H13 2H13 CONECT C14 3 C13 C26 C30 CONECT C17 4 N7 C18 1H17 2H17 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 1H32 2H32 CONECT C33 4 C27 1H33 2H33 3H33 CONECT C37 4 C29 1H37 2H37 3H37 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 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT H12 1 N12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H53 1 N53 CONECT H28 1 C28 CONECT H30 1 C30 CONECT 1H32 1 N32 CONECT 2H32 1 N32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 END HET CMI 60 HETNAM CMI 1-(3-CARBAMIMIDOYL-BENZYL)-4-METHYL-1H-INDOLE-2- HETNAM 2 CMI CARBOXYLIC 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 1H4C 2H4C 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* 1H5* 2H5* 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 1H3C 2H3C 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 1H8C 2H8C CONECT O8 2 C8 H8 CONECT O7 2 C7 HE CONECT H6C 1 C6C CONECT H1* 1 C1* CONECT H5C 1 C5C CONECT 1H4C 1 N4C CONECT 2H4C 1 N4C CONECT H2* 1 C2* CONECT HA 1 O2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT HB 1 O3* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H6 1 C6 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT HD 1 O5 CONECT H7 1 C7 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT HE 1 O7 CONECT H1X 1 O1X CONECT H8 1 O8 CONECT HO1A 1 O1A 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- HETNAM 2 CMK ULO-PYRANOSONIC ACID FORMUL CMK C17 H26 N3 O15 P1 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 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 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 1H23 2H23 CONECT C24 4 C23 C25 N29 H24 CONECT C25 3 C24 O26 O28 CONECT O26 2 C25 C27 CONECT C27 4 O26 1H27 2H27 3H27 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 1H31 2H31 CONECT C32 4 C31 C33 C37 H32 CONECT C33 4 C32 N34 1H33 2H33 CONECT C37 4 C32 C36 1H37 2H37 CONECT C36 4 C37 C35 1H36 2H36 CONECT C35 4 C36 N34 1H35 2H35 CONECT N34 3 C33 C35 C39 CONECT C39 3 N34 N41 N40 CONECT N41 2 C39 H41 CONECT N40 3 C39 1H40 2H40 CONECT H41 1 N41 CONECT 1H40 1 N40 CONECT 2H40 1 N40 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT H32 1 C32 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT H29 1 N29 CONECT H24 1 C24 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H18 1 C18 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H9 1 N9 CONECT H8 1 C8 CONECT H12 1 O12 END HET CMM 76 HETNAM CMM 2-[2-(1-CARBAMIMIDOYL-PIPERIDIN-3-YL)-ACETYLAMINO]-3-{ HETNAM 2 CMM 4-[2-(3-OXALYL-1H-INDOL-7-YL)ETHYL]-PHENYL}-PROPIONIC HETNAM 3 CMM ACID 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 2H6 1H6 CONECT C7 3 C1 C5 H7 CONECT N1 3 C1 2H1 1H1 CONECT O2 2 C2 1H2O CONECT O3 2 C3 1H3O CONECT O4 2 C4 1H4O CONECT O6 2 C6 H6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 2H6 1 C6 CONECT 1H6 1 C6 CONECT H7 1 C7 CONECT 2H1 1 N1 CONECT 1H1 1 N1 CONECT 1H2O 1 O2 CONECT 1H3O 1 O3 CONECT 1H4O 1 O4 CONECT H6 1 O6 END HET CMN 25 HETNAM CMN (1R,2R,3S,6R)-6-AMINO-4-(HYDROXYMETHYL)CYCLOHEX-4-ENE- HETNAM 2 CMN 1,2,3-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 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H2* 1 C2* CONECT *HO2 1 O2* CONECT H1* 1 C1* CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H8 1 C8 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 1H2 2H2 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 C10 C11 H9 CONECT C11 4 C9 C12 1H11 2H11 CONECT C12 4 C11 C14 C13 H12 CONECT C13 4 C12 1H13 2H13 3H13 CONECT C14 4 C12 1H14 2H14 3H14 CONECT C10 3 C9 O3 N2 CONECT O3 1 C10 CONECT N2 3 C10 C15 HN2 CONECT C15 4 N2 C17 C16 H15 CONECT C16 4 C15 C24 O4 H16 CONECT O4 2 C16 HO4 CONECT C24 4 C16 1H24 2H24 3H24 CONECT C17 4 C15 C18 1H17 2H17 CONECT C18 3 C17 C20 C19 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 1H2 1 C2 CONECT 2H2 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 1H11 1 C11 CONECT 2H11 1 C11 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT HN2 1 N2 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HO4 1 O4 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H17 1 C17 CONECT 2H17 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- HETNAM 2 CMQ HYDROXYBENZYL)PROPYL]-L-LEUCINAMIDE FORMUL CMQ C24 H32 N2 O5 RESIDUE CMR 36 CONECT P 4 CMP O1P O5* O3P CONECT CMP 4 P 1HMP 2HMP 3HMP CONECT O1P 1 P CONECT O5* 2 P C5* CONECT C5* 4 O5* 1H5* 2H5* C4* CONECT C4* 4 C5* H4* O4* C3* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* H1* N1 C2* CONECT N1 3 C1* C6 C2 CONECT C6 3 N1 H6 C5 CONECT C5 3 C6 H5 C4 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 1H4 2H4 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT C3* 4 C4* H3* C2* O3* CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT O3* 2 C3* H3T CONECT O3P 2 P 3HOP CONECT 1HMP 1 CMP CONECT 2HMP 1 CMP CONECT 3HMP 1 CMP CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H6 1 C6 CONECT H5 1 C5 CONECT 1H4 1 N4 CONECT 2H4 1 N4 CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3T 1 O3* CONECT 3HOP 1 O3P 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 1H2 2H2 3H2 CONECT C3 4 N3 C4 1H3 2H3 CONECT C4 3 C3 O1 O2 CONECT N1 3 C1 1HN1 2HN1 CONECT N3 3 C1 C2 C3 CONECT O1 1 C4 CONECT O2 2 C4 HO2 CONECT O3 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1HN1 1 N1 CONECT 2HN1 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 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG 1HB 2HB CONECT SG 2 CB HG CONECT OXT 2 C C1 CONECT C1 4 OXT 1H1 2H1 3H1 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 SG CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 END HET CMT 17 HETNAM CMT O-METHYLCYSTEINE FORMUL CMT C4 H9 N1 O2 S1 RESIDUE CMU 25 CONECT CL1 1 C2 CONECT C2 3CL1 C3 C15 CONECT C3 3 C2 C4 N11 CONECT C4 4 C3 N5 1H4C 2H4C CONECT N5 3 C4 C6 C9 CONECT C6 4 N5 C7 1H6C 2H6C CONECT C7 4 C6 C8 1H7C 2H7C CONECT C8 4 C7 C9 1H8C 2H8C CONECT C9 3 N5 C8 N10 CONECT N10 2 C9 H10 CONECT N11 2 C3 C12 CONECT C12 3 N11 O13 N14 CONECT O13 1 C12 CONECT N14 2 C12 C15 CONECT C15 3 C2 N14 O16 CONECT O16 1 C15 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT H10 1 N10 END HET CMU 25 HETSYN CMU 5-CHLORO-6-[(2-IMINOPYRROLIDIN-1-YL)METHYL]PYRIMIDINE- HETSYN 2 CMU 2,4(1H,3H)-DIONE HETNAM CMU 5-CHLORO-6-(1-(2-IMINOPYRROLIDINYL) METHYL) URACIL FORMUL CMU C9 H9 N4 O2 CL1 RESIDUE CMX 89 CONECT AN1 2AC2 AC6 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN3 AC5 AN9 CONECT AC5 3AC4 AC6 AN7 CONECT AC6 3AN1 AC5 AN6 CONECT AN6 3AC6 AH61 AH62 CONECT AN7 2AC5 AC8 CONECT AC8 3AN7 AN9 AH8 CONECT AN9 3AC4 AC8 AC1* CONECT AC1* 4AN9 AC2* AO4* AH1* CONECT AC2* 4AC1* AC3* AO2* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC3* 4AC2* AC4* AO3* AH3* CONECT AO3* 2AC3* AP3* CONECT AP3* 4AO3* AO7 AO8 AO9 CONECT AO7 1AP3* CONECT AO8 2AP3* 8HOA CONECT AO9 2AP3* 9HOA CONECT AC4* 4AC3* AC5* AO4* AH4* CONECT AO4* 2AC1* AC4* CONECT AC5* 4AC4* AO5* AH51 AH52 CONECT AO5* 2AC5* AP1 CONECT AP1 4AO5* AO1 AO2 AO3 CONECT AO1 1AP1 CONECT AO2 2AP1 2HOA CONECT AO3 2AP1 AP2 CONECT AP2 4AO3 AO4 AO5 AO6 CONECT AO4 1AP2 CONECT AO5 2AP2 5HOA CONECT AO6 2AP2 PC12 CONECT PC11 4PC10 PC12 PC13 PC14 CONECT PC12 4AO6 PC11 1H12 2H12 CONECT PC13 4PC11 1H13 2H13 3H13 CONECT PC14 4PC11 1H14 2H14 3H14 CONECT PC10 4PC11 PC9 PO10 H10 CONECT PO10 2PC10 HO1 CONECT PC9 3PC10 PO9 PN8 CONECT PO9 1PC9 CONECT PN8 3PC9 PC7 HN8 CONECT PC7 4PN8 PC6 1H7 2H7 CONECT PC6 4PC7 PC5 1H6 2H6 CONECT PC5 3PC6 PN4 PO5 CONECT PO5 1PC5 CONECT PN4 3PC5 PC3 HN4 CONECT PC3 4PN4 PC2 1H3 2H3 CONECT PC2 4PC3 C1 1H2 2H2 CONECT C1 4PC2 C2 1H1 2H1 CONECT C2 3 C1 O21 O22 CONECT O21 1 C2 CONECT O22 2 C2 HO2 CONECT AH2 1AC2 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH8 1AC8 CONECT AH1* 1AC1* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH3* 1AC3* CONECT 8HOA 1AO8 CONECT 9HOA 1AO9 CONECT AH4* 1AC4* CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT 2HOA 1AO2 CONECT 5HOA 1AO5 CONECT 1H12 1PC12 CONECT 2H12 1PC12 CONECT 1H13 1PC13 CONECT 2H13 1PC13 CONECT 3H13 1PC13 CONECT 1H14 1PC14 CONECT 2H14 1PC14 CONECT 3H14 1PC14 CONECT H10 1PC10 CONECT HO1 1PO10 CONECT HN8 1PN8 CONECT 1H7 1PC7 CONECT 2H7 1PC7 CONECT 1H6 1PC6 CONECT 2H6 1PC6 CONECT HN4 1PN4 CONECT 1H3 1PC3 CONECT 2H3 1PC3 CONECT 1H2 1PC2 CONECT 2H2 1PC2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT HO2 1 O22 END HET CMX 89 HETNAM CMX CARBOXYMETHYLDETHIA COENZYME *A FORMUL CMX C23 H38 N7 O18 P3 RESIDUE CN 2 CONECT C1 1 N1 CONECT N1 1 C1 END HET CN 2 HETNAM CN CYANIDE GROUP FORMUL CN C1 N1 RESIDUE CN1 24 CONECT FE1 5 O13 O12 O1A O1B O1U CONECT FE2 4 O23 O2A O2B O2U CONECT FE3 5 O3A O3B O3U O23 O13 CONECT O3A 2FE3 H3A CONECT O3B 2FE3 H3B CONECT O3U 2FE3 O23 CONECT O23 3FE2 FE3 O3U CONECT O13 2FE1 FE3 CONECT O12 2FE1 H12 CONECT O1A 2FE1 H1A CONECT O1B 2FE1 H1B CONECT O1U 2FE1 H1U CONECT O2A 2FE2 H2A CONECT O2B 2FE2 H2B CONECT O2U 2FE2 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 H9 O12 FE3 RESIDUE CN2 55 CONECT O4 1 C12 CONECT C12 3 O4 C13 N1 CONECT C13 4 C12 S1 1H13 2H13 CONECT S1 2 C13 HS1 CONECT N1 3 C12 HN1 C11 CONECT C11 4 N1 H11 C14 C10 CONECT C14 3 C11 C15 C21 CONECT C15 3 C14 H15 C16 CONECT C10 4 C11 C9 1H10 2H10 CONECT C9 4 C10 C8 1H9 2H9 CONECT C8 3 C9 C22 C7 CONECT C7 3 C8 H7 C5 CONECT C5 3 C7 O3 C3 CONECT C3 3 C5 O2 C1 CONECT C1 3 C3 C22 O1 CONECT O1 2 C1 C2 CONECT C2 4 O1 1H2 2H2 3H2 CONECT O2 2 C3 C4 CONECT C4 4 O2 1H4 2H4 3H4 CONECT O3 2 C5 C6 CONECT C6 4 O3 1H6 2H6 3H6 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 1H18 2H18 3H18 CONECT HS1 1 S1 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT HN1 1 N1 CONECT H11 1 C11 CONECT H15 1 C15 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 END HET CN2 55 HETNAM CN2 2-MERCAPTO-N-[1,2,3,10-TETRAMETHOXY-9-OXO-5,6,7,9- HETNAM 2 CN2 TETRAHYDRO-BENZO[A]HEPTALEN-7-YL]ACETAMIDE FORMUL CN2 C22 H25 N1 O6 S1 RESIDUE CNA 73 CONECT AP 4AO1 AO2 AO5* O3 CONECT AO1 1AP CONECT AO2 2AP 2HOA CONECT AO5* 2AP AC5* CONECT AC5* 4AO5* AC4* AH51 AH52 CONECT AC4* 4AC5* AO4* AC3* AH4* CONECT AO4* 2AC4* AC1* CONECT AC3* 4AC4* AO3* AC2* AH3* CONECT AO3* 2AC3* AHO3 CONECT AC2* 4AC3* AO2* AC1* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC1* 4AO4* AC2* AN9 AH1* CONECT AN9 3AC1* AC8 AC4 CONECT AC8 3AN9 AN7 AH8 CONECT AN7 2AC8 AC5 CONECT AC5 3AN7 AC6 AC4 CONECT AC6 3AC5 AN6 AN1 CONECT AN6 3AC6 AH61 AH62 CONECT AN1 2AC6 AC2 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN9 AC5 AN3 CONECT O3 2AP NP CONECT NP 4 O3 NO1 NO2 NO5* CONECT NO1 1NP CONECT NO2 1NP CONECT NO5* 2NP NC5* CONECT NC5* 4NO5* NC4* NH51 NH52 CONECT NC4* 4NC5* C4* NC3* NH4* CONECT C4* 4NC4* NC1* 1H4* 2H4* CONECT NC3* 4NC4* NO3* NC2* NH3* CONECT NO3* 2NC3* NHO3 CONECT NC2* 4NC3* NO2* NC1* NH2* CONECT NO2* 2NC2* NHO2 CONECT NC1* 4 C4* NC2* NN1 NH1* CONECT NN1 3NC1* NC2 NC6 CONECT NC2 3NN1 NC3 NH2 CONECT NC3 3NC2 NC7 NC4 CONECT NC7 3NC3 NO7 NN7 CONECT NO7 1NC7 CONECT NN7 3NC7 NH71 NH72 CONECT NC4 3NC3 NC5 NH4 CONECT NC5 3NC4 NC6 NH5 CONECT NC6 3NN1 NC5 NH6 CONECT 2HOA 1AO2 CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT AH4* 1AC4* CONECT AH3* 1AC3* CONECT AHO3 1AO3* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH1* 1AC1* CONECT AH8 1AC8 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH2 1AC2 CONECT NH51 1NC5* CONECT NH52 1NC5* CONECT NH4* 1NC4* CONECT NH3* 1NC3* CONECT NHO3 1NO3* CONECT NH2* 1NC2* CONECT NHO2 1NO2* CONECT NH1* 1NC1* CONECT NH2 1NC2 CONECT NH71 1NN7 CONECT NH72 1NN7 CONECT NH4 1NC4 CONECT NH5 1NC5 CONECT NH6 1NC6 CONECT 1H4* 1 C4* CONECT 2H4* 1 C4* 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 FE2 5 O23 O12 O2A O2B O2U CONECT FE3 5 O3A O3B O3U O23 O13 CONECT O3A 2FE3 H3A CONECT O3B 2FE3 H3B CONECT O3U 2FE3 H3U CONECT O23 2FE2 FE3 CONECT O13 2FE1 FE3 CONECT O12 2FE1 FE2 CONECT O1A 2FE1 H1A CONECT O1B 2FE1 H1B CONECT O2A 2FE2 H2A CONECT O2B 2FE2 H2B CONECT O2U 2FE2 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 H8 O11 FE3 RESIDUE CNC 181 CONECT CO 5 N21 N22 N23 N24 C1A CONECT N21 3CO C1 C4 CONECT N22 3CO C6 C9 CONECT N23 3CO C11 C14 CONECT N24 3CO C16 C19 CONECT C1 4 N21 C2 C19 C20 CONECT C20 4 C1 1H20 2H20 3H20 CONECT C2 4 C1 C3 C25 C26 CONECT C25 4 C2 1H25 2H25 3H25 CONECT C26 4 C2 C27 1H26 2H26 CONECT C27 3 C26 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 1H29 2H29 CONECT C3 4 C2 C4 C30 H3 CONECT C30 4 C3 C31 1H30 2H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 3 C31 O34 N33 CONECT O34 1 C32 CONECT N33 3 C32 1H33 2H33 CONECT C4 3 N21 C3 C5 CONECT C5 3 C4 C6 C35 CONECT C35 4 C5 1H35 2H35 3H35 CONECT C6 3 N22 C5 C7 CONECT C7 4 C6 C8 C36 C37 CONECT C36 4 C7 1H36 2H36 3H36 CONECT C37 4 C7 C38 1H37 2H37 CONECT C38 3 C37 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 1H40 2H40 CONECT C8 4 C7 C9 C41 H8 CONECT C41 4 C8 C42 1H41 2H41 CONECT C42 4 C41 C43 1H42 2H42 CONECT C43 3 C42 O44 N45 CONECT O44 1 C43 CONECT N45 3 C43 1H45 2H45 CONECT C9 3 N22 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 N23 C10 C12 CONECT C12 4 C11 C13 C46 C47 CONECT C46 4 C12 1H46 2H46 3H46 CONECT C47 4 C12 1H47 2H47 3H47 CONECT C13 4 C12 C14 C48 H13 CONECT C48 4 C13 C49 1H48 2H48 CONECT C49 4 C48 C50 1H49 2H49 CONECT C50 3 C49 O51 N52 CONECT O51 1 C50 CONECT N52 3 C50 1H52 2H52 CONECT C14 3 N23 C13 C15 CONECT C15 3 C14 C16 C53 CONECT C53 4 C15 1H53 2H53 3H53 CONECT C16 3 N24 C15 C17 CONECT C17 4 C16 C18 C54 C55 CONECT C54 4 C17 1H54 2H54 3H54 CONECT C55 4 C17 C56 1H55 2H55 CONECT C56 4 C55 C57 1H56 2H56 CONECT C57 3 C56 O58 N59 CONECT O58 1 C57 CONECT N59 3 C57 C1P H59 CONECT C18 4 C17 C19 C60 H18 CONECT C60 4 C18 C61 1H60 2H60 CONECT C61 3 C60 O63 N62 CONECT O63 1 C61 CONECT N62 3 C61 1H62 2H62 CONECT C19 3 N24 C1 C18 CONECT C1P 4 N59 C2P 1H1P 2H1P CONECT C2P 4 C1P C3P O3 H2P CONECT C3P 4 C2P 1H3P 2H3P 3H3P CONECT O3 2 C2P P CONECT O4 1 P CONECT O5 2 P 5HOP CONECT P 4 O3 O4 O5 O2 CONECT O2 2 P C3R CONECT C3R 4 O2 C2R C4R H3R CONECT C2R 4 C3R C1R O7R H2R CONECT O7R 2 C2R 7HOR CONECT C1R 4 C2R O6R N1B H1R CONECT O6R 2 C1R C4R CONECT C4R 4 C3R O6R C5R H4R CONECT C5R 4 C4R O8R 1H5R 2H5R CONECT O8R 2 C5R 8HOR CONECT N1B 3 C1R C2B C8B CONECT C8B 3 N1B C7B C9B 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 C5M CONECT C5M 4 C5B 1HM5 2HM5 3HM5 CONECT C6B 3 C5B C7B C6M CONECT C6M 4 C6B 1HM6 2HM6 3HM6 CONECT C7B 3 C8B C6B H7B CONECT N1A 1 C1A CONECT C1A 2CO N1A CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H29 1 N29 CONECT 2H29 1 N29 CONECT H3 1 C3 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H33 1 N33 CONECT 2H33 1 N33 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H40 1 N40 CONECT 2H40 1 N40 CONECT H8 1 C8 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H45 1 N45 CONECT 2H45 1 N45 CONECT H10 1 C10 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 3H46 1 C46 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 3H47 1 C47 CONECT H13 1 C13 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 1H52 1 N52 CONECT 2H52 1 N52 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 3H53 1 C53 CONECT 1H54 1 C54 CONECT 2H54 1 C54 CONECT 3H54 1 C54 CONECT 1H55 1 C55 CONECT 2H55 1 C55 CONECT 1H56 1 C56 CONECT 2H56 1 C56 CONECT H59 1 N59 CONECT H18 1 C18 CONECT 1H60 1 C60 CONECT 2H60 1 C60 CONECT 1H62 1 N62 CONECT 2H62 1 N62 CONECT 1H1P 1 C1P CONECT 2H1P 1 C1P CONECT H2P 1 C2P CONECT 1H3P 1 C3P CONECT 2H3P 1 C3P CONECT 3H3P 1 C3P CONECT 5HOP 1 O5 CONECT H3R 1 C3R CONECT H2R 1 C2R CONECT 7HOR 1 O7R CONECT H1R 1 C1R CONECT H4R 1 C4R CONECT 1H5R 1 C5R CONECT 2H5R 1 C5R CONECT 8HOR 1 O8R CONECT H2B 1 C2B CONECT H4B 1 C4B CONECT 1HM5 1 C5M CONECT 2HM5 1 C5M CONECT 3HM5 1 C5M CONECT 1HM6 1 C6M CONECT 2HM6 1 C6M CONECT 3HM6 1 C6M CONECT H7B 1 C7B END HET CNC 181 HETNAM CNC CO-CYANOCOBALAMIN FORMUL CNC C63 H88 N14 O14 CO1 P1 RESIDUE CND 71 CONECT AP 4AO1 AO2 AO5* O3 CONECT AO1 1AP CONECT AO2 2AP 2HOA CONECT AO5* 2AP AC5* CONECT AC5* 4AO5* AC4* AH51 AH52 CONECT AC4* 4AC5* AO4* AC3* AH4* CONECT AO4* 2AC4* AC1* CONECT AC3* 4AC4* AO3* AC2* AH3* CONECT AO3* 2AC3* AHO3 CONECT AC2* 4AC3* AO2* AC1* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC1* 4AO4* AC2* AN9 AH1* CONECT AN9 3AC1* AC8 AC4 CONECT AC8 3AN9 AN7 AH8 CONECT AN7 2AC8 AC5 CONECT AC5 3AN7 AC6 AC4 CONECT AC6 3AC5 AN6 AN1 CONECT AN6 3AC6 AH61 AH62 CONECT AN1 2AC6 AC2 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN9 AC5 AN3 CONECT O3 2AP NP CONECT NP 4 O3 NO1 NO2 NO5* CONECT NO1 1NP CONECT NO2 1NP CONECT NO5* 2NP NC5* CONECT NC5* 4NO5* NC4* NH51 NH52 CONECT NC4* 4NC5* NO4* NC3* NH4* CONECT NO4* 2NC4* NC1* CONECT NC3* 4NC4* NO3* NC2* NH3* CONECT NO3* 2NC3* NHO3 CONECT NC2* 4NC3* NO2* NC1* NH2* CONECT NO2* 2NC2* NHO2 CONECT NC1* 4NO4* NC2* NC1 NH1* CONECT NC1 3NC1* NC2 NC6 CONECT NC2 3NC1 NC3 NH2 CONECT NC3 3NC2 NC7 NC4 CONECT NC7 3NC3 NO7 NN7 CONECT NO7 1NC7 CONECT NN7 3NC7 NH71 NH72 CONECT NC4 3NC3 NN5 NH4 CONECT NN5 3NC4 NC6 NH5 CONECT NC6 3NC1 NN5 NH6 CONECT 2HOA 1AO2 CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT AH4* 1AC4* CONECT AH3* 1AC3* CONECT AHO3 1AO3* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH1* 1AC1* CONECT AH8 1AC8 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH2 1AC2 CONECT NH51 1NC5* CONECT NH52 1NC5* CONECT NH4* 1NC4* CONECT NH3* 1NC3* CONECT NHO3 1NO3* CONECT NH2* 1NC2* CONECT NHO2 1NO2* CONECT NH1* 1NC1* CONECT NH2 1NC2 CONECT NH71 1NN7 CONECT NH72 1NN7 CONECT NH4 1NC4 CONECT NH5 1NN5 CONECT NH6 1NC6 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 C23 H24 C25 CONECT C25 3 C24 C20 O8 CONECT C20 3 C25 C19 C21 CONECT C21 3 C20 H21 C22 CONECT C22 3 C21 C26 C23 CONECT C23 3 C24 C22 H23 CONECT C26 3 C22 H26 C27 CONECT C27 3 C26 H27 C28 CONECT C28 3 C27 O6 O7 CONECT O7 2 C28 C29 CONECT O6 1 C28 CONECT C29 4 O7 1H29 2H29 3H29 CONECT O8 2 C25 C30 CONECT C30 4 O8 1H30 2H30 C31 CONECT C31 4 C30 1H31 2H31 3H31 CONECT C19 4 C20 C18 1H19 2H19 CONECT C18 3 C19 N2 O5 CONECT N2 3 C18 C14 HN2 CONECT O5 1 C18 CONECT C14 4 N2 C13 H14 C15 CONECT C13 3 C14 N1 O4 CONECT C15 4 C14 H15 C17 C16 CONECT C17 4 C15 1H17 2H17 3H17 CONECT C16 4 C15 1H16 2H16 3H16 CONECT O4 1 C13 CONECT N1 3 C13 C10 HN1 CONECT C10 4 N1 C11 H10 C9 CONECT C9 3 C10 O1 C8 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 3 C11 O2 O3 CONECT O2 2 C12 HO2 CONECT O3 1 C12 CONECT C8 4 C9 1H8 2H8 S1 CONECT O1 1 C9 CONECT S1 2 C8 C7 CONECT C7 4 S1 1H7 2H7 C6 CONECT C6 3 C7 C5 C1 CONECT C5 3 C6 F1 C4 CONECT C4 3 C5 H4 C3 CONECT C3 3 C4 H3 C2 CONECT C2 3 C3 H2 C1 CONECT C1 3 C6 C2 CL1 CONECT F1 1 C5 CONECT CL1 1 C1 CONECT HO2 1 O2 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H10 1 C10 CONECT HN1 1 N1 CONECT H14 1 C14 CONECT HN2 1 N2 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H21 1 C21 CONECT H26 1 C26 CONECT H27 1 C27 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT H23 1 C23 CONECT H24 1 C24 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT H15 1 C15 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 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- HETNAM 2 CNE ETHOXY-5-[(1E)-3-METHOXY-3-OXOPROP-1-ENYL]PHENYL} HETNAM 3 CNE ACETYL)-D-VALYL]AMINO}-4-OXOPENTANOIC ACID FORMUL CNE C31 H36 N2 O8 CL1 F1 S1 RESIDUE CNF 24 CONECT FE1 5 O12 O1A O1B O1U OU CONECT FE2 5 O23 O12 O2A O2B OU CONECT FE3 6 O3A O3B O3U O23 O13 OU CONECT OU 3FE1 FE2 FE3 CONECT O3A 2FE3 H3A CONECT O3B 2FE3 H3B CONECT O3U 2FE3 H3U CONECT O23 2FE2 FE3 CONECT O13 2FE3 H13 CONECT O12 2FE1 FE2 CONECT O1A 2FE1 H1A CONECT O1B 2FE1 H1B CONECT O1U 2FE1 H1U CONECT O2A 2FE2 H2A CONECT O2B 2FE2 H2B CONECT H3A 1 O3A CONECT H3U 1 O3U CONECT H3B 1 O3B CONECT H13 1 O13 CONECT H2A 1 O2A CONECT H2B 1 O2B CONECT H1B 1 O1B CONECT H1A 1 O1A CONECT H1U 1 O1U END HET CNF 24 HETNAM CNF OXO-IRON CLUSTER 3 FORMUL CNF H9 O12 FE3 RESIDUE CNH 13 CONECT C1 4 C2 C3 C4 O6 CONECT C2 4 C1 1HC2 2HC2 3HC2 CONECT C3 4 C1 1HC3 2HC3 3HC3 CONECT C4 2 C1 N5 CONECT O6 2 C1 HO6 CONECT N5 1 C4 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 3HC2 1 C2 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 3HC3 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 CNL 29 CONECT C1 4 C7 O C6 C2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C8 H4 C5 CONECT C5 4 C4 1H5 2H5 C6 CONECT C6 4 C1 C5 1H6 2H6 CONECT C7 4 C1 1H7 2H7 3H7 CONECT C8 4 C4 O C9 C10 CONECT C9 4 C8 1H9 2H9 3H9 CONECT C10 4 C8 1H10 2H10 3H10 CONECT O 2 C1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 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 C2 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 1HN 2HN CONECT C2 4 C1 1H2 2H2 3H2 CONECT 1HN 1 N1 CONECT 2HN 1 N1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 END HET CNM 9 HETNAM CNM ACETAMIDE FORMUL CNM C2 H5 N1 O1 RESIDUE CNN 5 CONECT N1 3 C 1HN1 2HN1 CONECT C 2 N1 N2 CONECT N2 1 C CONECT 1HN1 1 N1 CONECT 2HN1 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 1HC5 2HC5 3CH5 CONECT C6 4 C4 1HC6 2HC6 3HC6 CONECT O7 2 C4 C8 CONECT C8 3 O7 C9 C11 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C9 C13 CH10 CONECT C11 3 C8 C12 CH11 CONECT C12 3 C11 C13 CH12 CONECT C13 3 C10 C12 C14 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 3 C14 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 C18 NH17 CONECT C18 3 N17 C19 C20 CONECT C19 3 C18 C23 CH19 CONECT C20 3 C18 C21 CH20 CONECT C21 3 C20 C22 CH21 CONECT C22 3 C21 C23 CH22 CONECT C23 3 C19 C22 N24 CONECT N24 3 C23 C25 NH24 CONECT C25 3 N24 O26 C27 CONECT O26 1 C25 CONECT C27 4 C25 C28 1H27 2H27 CONECT C28 3 C27 C29 C31 CONECT C29 3 C28 C30 CH29 CONECT C30 3 C29 C33 CH30 CONECT C31 3 C28 C32 CH31 CONECT C32 3 C31 C33 CH32 CONECT C33 3 C30 C32 O34 CONECT O34 2 C33 C35 CONECT C35 4 O34 C36 C37 C38 CONECT C36 4 C35 1H36 2H36 3H36 CONECT C37 4 C35 1H37 2H37 3H37 CONECT C38 3 C35 O39 O40 CONECT O39 1 C38 CONECT O40 2 C38 OH40 CONECT OH40 1 O40 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT CH32 1 C32 CONECT CH31 1 C31 CONECT CH30 1 C30 CONECT CH29 1 C29 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT NH24 1 N24 CONECT CH22 1 C22 CONECT CH21 1 C21 CONECT CH19 1 C19 CONECT CH20 1 C20 CONECT NH17 1 N17 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT CH12 1 C12 CONECT CH11 1 C11 CONECT CH10 1 C10 CONECT HC9 1 C9 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 3HC6 1 C6 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 3CH5 1 C5 CONECT HO2 1 O2 END HET CNO 72 HETNAM CNO 2-{4-[(3{2-[4-(1-CARBOXY-1-METHYL-ETHOXY)-PHENYL]- HETNAM 2 CNO ACETYLAMINO}-PHENYLCARBAMOYL)-METHYL]-PHENOXY}-2- HETNAM 3 CNO METHYL-PROPIONIC ACID FORMUL CNO C30 H32 N2 O8 RESIDUE CNP 46 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 BHO1 CONECT C2 4 C1 C12 C3 O6 CONECT C12 4 C2 C13 1H12 2H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 1H14 2H14 CONECT C3 4 C2 C4 1H3 2H3 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 1H11 2H11 3H11 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 1H9 2H9 CONECT O9 2 C9 HO9 CONECT BHO1 1 O1B CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT 1H9 1 C9 CONECT 2H9 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 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N7 C4 CONECT C4 3 C3 N10 C5 CONECT C5 3 C4 C11 C6 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 1H12 2H12 CONECT O13 1 C11 CONECT C14 3 C9 C19 C15 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 1H12 1 N12 CONECT 2H12 1 N12 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H15 1 C15 END HET CNQ 30 HETSYN CNQ 2-(4-CHLOROPHENYL)-5-QUINOXALINECARBOXAMIDE HETNAM CNQ 3-(4-CHLOROPHENYL)QUINOXALINE-5-CARBOXAMIDE FORMUL CNQ C15 H10 N3 O1 CL1 RESIDUE CNS 74 CONECT C24 4 C23 1H24 2H24 3H24 CONECT C23 4 C24 C22 1H23 2H23 CONECT C22 4 C23 C21 1H22 2H22 CONECT C21 4 C22 C20 1H21 2H21 CONECT C20 4 C21 C19 1H20 2H20 CONECT C19 4 C20 C18 1H19 2H19 CONECT C18 4 C19 C17 1H18 2H18 CONECT C17 4 C18 C16 1H17 2H17 CONECT C16 4 C17 C15 1H16 2H16 CONECT C15 4 C16 C14 1H15 2H15 CONECT C14 4 C15 C13 1H14 2H14 CONECT C13 4 C14 C12 1H13 2H13 CONECT C12 4 C13 C11 1H12 2H12 CONECT C11 4 C12 C10 1H11 2H11 CONECT C10 4 C11 C9 1H10 2H10 CONECT C9 4 C10 O2 1H9 2H9 CONECT O2 2 C9 C8 CONECT C8 3 O2 C7 O1 CONECT C7 4 C8 C6 1H7 2H7 CONECT C6 4 C7 C5 1H6 2H6 CONECT O1 1 C8 CONECT C3 4 C2 1H3 2H3 C4 CONECT C4 4 C3 1H4 2H4 C5 CONECT C5 4 C6 C4 1H5 2H5 CONECT C2 4 C3 C1 1H2 2H2 CONECT C1 4 C2 1H1 2H1 3H1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 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 1HMC 2HMC 3HMC CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HBC 2HBC 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 1HMC 1 CM CONECT 2HMC 1 CM CONECT 3HMC 1 CM CONECT HA 1 CA CONECT 1HBC 1 CB CONECT 2HBC 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HH 1 OH CONECT HD1 1 CD1 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 N1 O3 CL1 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 1H61 2H61 CONECT N61 3 C61 1H1 2H1 CONECT C12 4 N12 C22 C62 H12 CONECT N12 3 C12 1H12 2H12 CONECT C22 4 C12 C32 1H22 2H22 CONECT C32 4 C22 N32 C42 H32 CONECT N32 3 C32 1H32 2H32 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 1H53 2H53 CONECT C14 4 O33 C24 O54 H14 CONECT C24 4 C14 N24 C34 H24 CONECT N24 3 C24 1H24 2H24 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 1H64 2H64 CONECT N64 3 C64 1H2 2H2 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 1H61 1 C61 CONECT 2H61 1 C61 CONECT 1H1 1 N61 CONECT 2H1 1 N61 CONECT H12 1 C12 CONECT 1H12 1 N12 CONECT 2H12 1 N12 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H32 1 C32 CONECT 1H32 1 N32 CONECT 2H32 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 1H53 1 C53 CONECT 2H53 1 C53 CONECT H14 1 C14 CONECT H24 1 C24 CONECT 1H24 1 N24 CONECT 2H24 1 N24 CONECT H34 1 C34 CONECT H6 1 O34 CONECT H44 1 C44 CONECT H7 1 O44 CONECT H54 1 C54 CONECT 1H64 1 C64 CONECT 2H64 1 C64 CONECT 1H2 1 N64 CONECT 2H2 1 N64 END HET CNY 85 HETSYN CNY CYCLIC NEOMYCIN HETNAM CNY 13,15-DIAMINO-2-(AMINOMETHYL)-3,4,9,12- HETNAM 2 CNY TETRAHYDROXYHEXADECAHYDRO-2H-7,10-EPOXYPYRANO[2,3-B] HETNAM 3 CNY [1,10,4]BENZODIOXAZACYCLODODECIN-8-YL 2,6-DIAMINO-2,6- HETNAM 4 CNY DIDEOXYHEXOPYRANOSIDE FORMUL CNY C23 H44 N6 O12 RESIDUE CO 1 CONECT CO 0 END HET CO 1 HETNAM CO COBALT (II) ION FORMUL CO CO1 2+ RESIDUE CO1 73 CONECT O24 2 H24 C22 CONECT C22 4 O24 H22 C18 C19 CONECT C18 4 C22 1H18 2H18 C14 CONECT C14 3 C18 C9 C7 CONECT C9 3 C14 H9 C4 CONECT C4 4 C9 1H4 2H4 C1 CONECT C1 4 C4 H1 C3 C2 CONECT C3 4 C1 H3 C8 C7 CONECT C8 4 C3 1H8 2H8 C11 CONECT C11 4 C8 1H11 2H11 C5 CONECT C5 4 C11 C12 C10 C2 CONECT C12 4 C5 1H12 2H12 3H12 CONECT C10 4 C5 H10 C13 C17 CONECT C13 4 C10 1H13 2H13 C6 CONECT C6 4 C13 1H6 2H6 C2 CONECT C2 4 C1 C5 C6 H2 CONECT C17 4 C10 H17 C21 C20 CONECT C21 4 C17 1H21 2H21 3H21 CONECT C20 4 C17 1H20 2H20 C23 CONECT C23 4 C20 1H23 2H23 C25 CONECT C25 4 C23 H25 O27 C26 CONECT O27 2 C25 C26 CONECT C26 4 C25 O27 C28 C29 CONECT C28 4 C26 1H28 2H28 3H28 CONECT C29 4 C26 1H29 2H29 3H29 CONECT C7 4 C14 C3 C16 C15 CONECT C16 4 C7 1H16 2H16 3H16 CONECT C15 4 C7 1H15 2H15 C19 CONECT C19 4 C22 C15 1H19 2H19 CONECT H24 1 O24 CONECT H22 1 C22 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H9 1 C9 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H1 1 C1 CONECT H3 1 C3 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT H10 1 C10 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H2 1 C2 CONECT H17 1 C17 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H25 1 C25 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H19 1 C19 CONECT 2H19 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- HETNAM 2 CO1 DIMETHYL-2,3,4,7,8,9,10,11,12,13,14,15,16,17- HETNAM 3 CO1 TETRADECAHYDRO-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* 31H2* 2H2* C2* CONECT C2* 3 N2* N3* N1* CONECT N3* 2 C2* C4* CONECT C4* 3 N3* N4* C4A CONECT N4* 3 C4* 1H4* 2H4* CONECT C4A 3 C4* C5* C8A CONECT C5* 3 C4A C6* C51 CONECT C6* 3 C5* C7* C8* CONECT C7* 3 C6* H7* N8* CONECT N8* 2 C7* C8A CONECT C8A 3 C4A N8* N1* CONECT N1* 2 C2* C8A CONECT C8* 4 C6* 1H8* 2H8* N9* CONECT N9* 3 C8* C1' C9* CONECT C1' 3 N9* C6' C2' CONECT C6' 3 C1' H6' C5' CONECT C5' 3 C6' O5' C4' CONECT O5' 2 C5' C5B CONECT C5B 4 O5' 1H5B 2H5B 3H5B CONECT C4' 3 C5' O4' C3' CONECT O4' 2 C4' C4B CONECT C4B 4 O4' 1H4B 2H4B 3H4B CONECT C3' 3 C4' O3' C2' CONECT O3' 2 C3' C3B CONECT C3B 4 O3' 1H3B 2H3B 3H3B CONECT C2' 3 C1' C3' H2' CONECT C9* 4 N9* 1H9* 2H9* 3H9* CONECT C51 4 C5* 1H51 2H51 3H51 CONECT 1H2* 1 N2* CONECT 2H2* 1 N2* CONECT 1H4* 1 N4* CONECT 2H4* 1 N4* CONECT H7* 1 C7* CONECT 1H8* 1 C8* CONECT 2H8* 1 C8* CONECT H6' 1 C6' CONECT 1H5B 1 C5B CONECT 2H5B 1 C5B CONECT 3H5B 1 C5B CONECT 1H4B 1 C4B CONECT 2H4B 1 C4B CONECT 3H4B 1 C4B CONECT 1H3B 1 C3B CONECT 2H3B 1 C3B CONECT 3H3B 1 C3B CONECT H2' 1 C2' CONECT 1H9* 1 C9* CONECT 2H9* 1 C9* CONECT 3H9* 1 C9* CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 3H51 1 C51 END HET CO4 52 HETNAM CO4 2,4-DIAMINO-5-METHYL-6-[(3,4,5-TRIMETHOXY-N- HETNAM 2 CO4 METHYLANILINO)METHYL]PYRIDO[2,3-D]PYRIMIDINE FORMUL CO4 C19 H24 N6 O3 RESIDUE CO5 16 CONECT CO 5 O1 O2 O3 O4 O5 CONECT O1 3CO 1HO1 2HO1 CONECT O2 3CO 1HO2 2HO2 CONECT O3 3CO 1HO3 2HO3 CONECT O4 3CO 1HO4 2HO4 CONECT O5 3CO 1HO5 2HO5 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 CONECT 1HO2 1 O2 CONECT 2HO2 1 O2 CONECT 1HO3 1 O3 CONECT 2HO3 1 O3 CONECT 1HO4 1 O4 CONECT 2HO4 1 O4 CONECT 1HO5 1 O5 CONECT 2HO5 1 O5 END HET CO5 16 HETNAM CO5 COBALT ION,5 WATERS COORDINATED FORMUL CO5 H10 O5 CO1 3+ RESIDUE CO6 95 CONECT AN1 2AC2 AC6 CONECT AC2 3AN1 AN3 H2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN3 AC5 AN9 CONECT AC5 3AC4 AC6 AN7 CONECT AC6 3AN1 AC5 AN6 CONECT AN6 3AC6 1HN6 2HN6 CONECT AN7 2AC5 AC8 CONECT AC8 3AN7 AN9 H8 CONECT AN9 3AC4 AC8 AC1* CONECT AC1* 4AN9 AC2* AO4* H1* CONECT AC2* 4AC1* AC3* AO2* H2* CONECT AO2* 2AC2* H1 CONECT AC3* 4AC2* AC4* AO3* H3* CONECT AO3* 2AC3* AP3* CONECT AP3* 4AO3* AO7 AO8 AO9 CONECT AO7 1AP3* CONECT AO8 2AP3* HO8 CONECT AO9 2AP3* HO9 CONECT AC4* 4AC3* AC5* AO4* H4* CONECT AO4* 2AC1* AC4* CONECT AC5* 4AC4* AO5* 1H5* 2H5* CONECT AO5* 2AC5* AP1 CONECT AP1 4AO5* AO1 AO2 AO3 CONECT AO1 1AP1 CONECT AO2 2AP1 HO2 CONECT AO3 2AP1 AP2 CONECT AP2 4AO3 AO4 AO5 AO6 CONECT AO4 1AP2 CONECT AO5 2AP2 HO5 CONECT AO6 2AP2 PC12 CONECT PC11 4PC10 PC12 PC13 PC14 CONECT PC12 4AO6 PC11 1H12 2H12 CONECT PC13 4PC11 1H13 2H13 3H13 CONECT PC14 4PC11 1H14 2H14 3H14 CONECT PC10 4PC11 PC9 PO10 H10 CONECT PO10 2PC10 H3 CONECT PC9 3PC10 PO9 PN8 CONECT PO9 1PC9 CONECT PN8 3PC9 PC7 HN8 CONECT PC7 4PN8 PC6 1H7 2H7 CONECT PC6 4PC7 PC5 1H6 2H6 CONECT PC5 3PC6 PN4 PO5 CONECT PO5 1PC5 CONECT PN4 3PC5 PC3 HN4 CONECT PC3 4PN4 PC2 1H3 2H3 CONECT PC2 4PC3 PS1 1H2 2H2 CONECT PS1 2PC2 C1 CONECT O1 1 C1 CONECT C1 3PS1 O1 C3 CONECT C2 4 C3 1H1 2H1 3H1 CONECT C3 4 C1 C2 C4 H4 CONECT C4 4 C3 1H4 2H4 3H4 CONECT H2 1AC2 CONECT 1HN6 1AN6 CONECT 2HN6 1AN6 CONECT H8 1AC8 CONECT H1* 1AC1* CONECT H2* 1AC2* CONECT H1 1AO2* CONECT H3* 1AC3* CONECT HO8 1AO8 CONECT HO9 1AO9 CONECT H4* 1AC4* CONECT 1H5* 1AC5* CONECT 2H5* 1AC5* CONECT HO2 1AO2 CONECT HO5 1AO5 CONECT 1H12 1PC12 CONECT 2H12 1PC12 CONECT 1H13 1PC13 CONECT 2H13 1PC13 CONECT 3H13 1PC13 CONECT 1H14 1PC14 CONECT 2H14 1PC14 CONECT 3H14 1PC14 CONECT H10 1PC10 CONECT H3 1PO10 CONECT HN8 1PN8 CONECT 1H7 1PC7 CONECT 2H7 1PC7 CONECT 1H6 1PC6 CONECT 2H6 1PC6 CONECT HN4 1PN4 CONECT 1H3 1PC3 CONECT 2H3 1PC3 CONECT 1H2 1PC2 CONECT 2H2 1PC2 CONECT 1H1 1 C2 CONECT 2H1 1 C2 CONECT 3H1 1 C2 CONECT H4 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 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 AN1 2AC2 AC6 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN3 AC5 AN9 CONECT AC5 3AC4 AC6 AN7 CONECT AC6 3AN1 AC5 AN6 CONECT AN6 3AC6 AH61 AH62 CONECT AN7 2AC5 AC8 CONECT AC8 3AN7 AN9 AH8 CONECT AN9 3AC4 AC8 AC1* CONECT AC1* 4AN9 AC2* AO4* AH1* CONECT AC2* 4AC1* AC3* AO2* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC3* 4AC2* AC4* AO3* AH3* CONECT AO3* 2AC3* AP3* CONECT AP3* 4AO3* AO7 AO8 AO9 CONECT AO7 1AP3* CONECT AO8 2AP3* 8HOA CONECT AO9 2AP3* 9HOA CONECT AC4* 4AC3* AC5* AO4* AH4* CONECT AO4* 2AC1* AC4* CONECT AC5* 4AC4* AO5* AH51 AH52 CONECT AO5* 2AC5* AP1 CONECT AP1 4AO5* AO1 AO2 AO3 CONECT AO1 1AP1 CONECT AO2 2AP1 2HOA CONECT AO3 2AP1 AP2 CONECT AP2 4AO3 AO4 AO5 AO6 CONECT AO4 1AP2 CONECT AO5 2AP2 5HOA CONECT AO6 2AP2 PC12 CONECT PC11 4PC10 PC12 PC13 PC14 CONECT PC12 4AO6 PC11 1H12 2H12 CONECT PC13 4PC11 1H13 2H13 3H13 CONECT PC14 4PC11 1H14 2H14 3H14 CONECT PC10 4PC11 PC9 PO10 H10 CONECT PO10 2PC10 HO1 CONECT PC9 3PC10 PO9 PN8 CONECT PO9 1PC9 CONECT PN8 3PC9 PC7 HN8 CONECT PC7 4PN8 PC6 1H7 2H7 CONECT PC6 4PC7 PC5 1H6 2H6 CONECT PC5 3PC6 PN4 PO5 CONECT PO5 1PC5 CONECT PN4 3PC5 PC3 HN4 CONECT PC3 4PN4 PC2 1H3 2H3 CONECT PC2 4PC3 PS1 1H2 2H2 CONECT PS1 2PC2 C1* CONECT C1* 3PS1 C2* O1* CONECT O1* 1 C1* CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C3* 4 C2* C4* 1H3* 2H3* CONECT C4* 4 C3* C5* 1H4* 2H4* CONECT C5* 4 C4* C6* 1H5* 2H5* CONECT C6* 4 C5* C7* 1H6* 2H6* CONECT C7* 4 C6* C8* 1H7* 2H7* CONECT C8* 4 C7* 1H8* 2H8* 3H8* CONECT AH2 1AC2 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH8 1AC8 CONECT AH1* 1AC1* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH3* 1AC3* CONECT 8HOA 1AO8 CONECT 9HOA 1AO9 CONECT AH4* 1AC4* CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT 2HOA 1AO2 CONECT 5HOA 1AO5 CONECT 1H12 1PC12 CONECT 2H12 1PC12 CONECT 1H13 1PC13 CONECT 2H13 1PC13 CONECT 3H13 1PC13 CONECT 1H14 1PC14 CONECT 2H14 1PC14 CONECT 3H14 1PC14 CONECT H10 1PC10 CONECT HO1 1PO10 CONECT HN8 1PN8 CONECT 1H7 1PC7 CONECT 2H7 1PC7 CONECT 1H6 1PC6 CONECT 2H6 1PC6 CONECT HN4 1PN4 CONECT 1H3 1PC3 CONECT 2H3 1PC3 CONECT 1H2 1PC2 CONECT 2H2 1PC2 CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT 1H3* 1 C3* CONECT 2H3* 1 C3* CONECT 1H4* 1 C4* CONECT 2H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT 1H7* 1 C7* CONECT 2H7* 1 C7* CONECT 1H8* 1 C8* CONECT 2H8* 1 C8* CONECT 3H8* 1 C8* END HET CO8 107 HETNAM CO8 OCTANOYL-COENZYME A FORMUL CO8 C29 H50 N7 O17 P3 S1 RESIDUE COA 84 CONECT AN1 2AC2 AC6 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN3 AC5 AN9 CONECT AC5 3AC4 AC6 AN7 CONECT AC6 3AN1 AC5 AN6 CONECT AN6 3AC6 AH61 AH62 CONECT AN7 2AC5 AC8 CONECT AC8 3AN7 AN9 AH8 CONECT AN9 3AC4 AC8 AC1* CONECT AC1* 4AN9 AC2* AO4* AH1* CONECT AC2* 4AC1* AC3* AO2* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC3* 4AC2* AC4* AO3* AH3* CONECT AO3* 2AC3* AP3* CONECT AP3* 4AO3* AO7 AO8 AO9 CONECT AO7 1AP3* CONECT AO8 2AP3* 8HOA CONECT AO9 2AP3* 9HOA CONECT AC4* 4AC3* AC5* AO4* AH4* CONECT AO4* 2AC1* AC4* CONECT AC5* 4AC4* AO5* AH51 AH52 CONECT AO5* 2AC5* AP1 CONECT AP1 4AO5* AO1 AO2 AO3 CONECT AO1 1AP1 CONECT AO2 2AP1 2HOA CONECT AO3 2AP1 AP2 CONECT AP2 4AO3 AO4 AO5 AO6 CONECT AO4 1AP2 CONECT AO5 2AP2 5HOA CONECT AO6 2AP2 PC12 CONECT PC11 4PC10 PC12 PC13 PC14 CONECT PC12 4AO6 PC11 1H12 2H12 CONECT PC13 4PC11 1H13 2H13 3H13 CONECT PC14 4PC11 1H14 2H14 3H14 CONECT PC10 4PC11 PC9 PO10 H10 CONECT PO10 2PC10 HO1 CONECT PC9 3PC10 PO9 PN8 CONECT PO9 1PC9 CONECT PN8 3PC9 PC7 HN8 CONECT PC7 4PN8 PC6 1H7 2H7 CONECT PC6 4PC7 PC5 1H6 2H6 CONECT PC5 3PC6 PN4 PO5 CONECT PO5 1PC5 CONECT PN4 3PC5 PC3 HN4 CONECT PC3 4PN4 PC2 1H3 2H3 CONECT PC2 4PC3 PS1 1H2 2H2 CONECT PS1 2PC2 HS1 CONECT AH2 1AC2 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH8 1AC8 CONECT AH1* 1AC1* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH3* 1AC3* CONECT 8HOA 1AO8 CONECT 9HOA 1AO9 CONECT AH4* 1AC4* CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT 2HOA 1AO2 CONECT 5HOA 1AO5 CONECT 1H12 1PC12 CONECT 2H12 1PC12 CONECT 1H13 1PC13 CONECT 2H13 1PC13 CONECT 3H13 1PC13 CONECT 1H14 1PC14 CONECT 2H14 1PC14 CONECT 3H14 1PC14 CONECT H10 1PC10 CONECT HO1 1PO10 CONECT HN8 1PN8 CONECT 1H7 1PC7 CONECT 2H7 1PC7 CONECT 1H6 1PC6 CONECT 2H6 1PC6 CONECT HN4 1PN4 CONECT 1H3 1PC3 CONECT 2H3 1PC3 CONECT 1H2 1PC2 CONECT 2H2 1PC2 CONECT HS1 1PS1 END HET COA 84 HETNAM COA COENZYME A FORMUL COA C21 H36 N7 O16 P3 S1 RESIDUE COB 183 CONECT CO 5 N21 N22 N23 N24 C1A CONECT N21 3CO C1 C4 CONECT N22 3CO C6 C9 CONECT N23 3CO C11 C14 CONECT N24 3CO C16 C19 CONECT C1 4 N21 C2 C19 C20 CONECT C20 4 C1 1H20 2H20 3H20 CONECT C2 4 C1 C3 C25 C26 CONECT C25 4 C2 1H25 2H25 3H25 CONECT C26 4 C2 C27 1H26 2H26 CONECT C27 3 C26 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 1H29 2H29 CONECT C3 4 C2 C4 C30 H3 CONECT C30 4 C3 C31 1H30 2H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 3 C31 O34 N33 CONECT O34 1 C32 CONECT N33 3 C32 1H33 2H33 CONECT C4 3 N21 C3 C5 CONECT C5 3 C4 C6 C35 CONECT C35 4 C5 1H35 2H35 3H35 CONECT C6 3 N22 C5 C7 CONECT C7 4 C6 C8 C36 C37 CONECT C36 4 C7 1H36 2H36 3H36 CONECT C37 4 C7 C38 1H37 2H37 CONECT C38 3 C37 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 1H40 2H40 CONECT C8 4 C7 C9 C41 H8 CONECT C41 4 C8 C42 1H41 2H41 CONECT C42 4 C41 C43 1H42 2H42 CONECT C43 3 C42 O44 N45 CONECT O44 1 C43 CONECT N45 3 C43 1H45 2H45 CONECT C9 3 N22 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 N23 C10 C12 CONECT C12 4 C11 C13 C46 C47 CONECT C46 4 C12 1H46 2H46 3H46 CONECT C47 4 C12 1H47 2H47 3H47 CONECT C13 4 C12 C14 C48 H13 CONECT C48 4 C13 C49 1H48 2H48 CONECT C49 4 C48 C50 1H49 2H49 CONECT C50 3 C49 O51 N52 CONECT O51 1 C50 CONECT N52 3 C50 1H52 2H52 CONECT C14 3 N23 C13 C15 CONECT C15 3 C14 C16 C53 CONECT C53 4 C15 1H53 2H53 3H53 CONECT C16 3 N24 C15 C17 CONECT C17 4 C16 C18 C54 C55 CONECT C54 4 C17 1H54 2H54 3H54 CONECT C55 4 C17 C56 1H55 2H55 CONECT C56 4 C55 C57 1H56 2H56 CONECT C57 3 C56 O58 N59 CONECT O58 1 C57 CONECT N59 3 C57 C1P H59 CONECT C18 4 C17 C19 C60 H18 CONECT C60 4 C18 C61 1H60 2H60 CONECT C61 3 C60 O63 N62 CONECT O63 1 C61 CONECT N62 3 C61 1H62 2H62 CONECT C19 3 N24 C1 C18 CONECT C1P 4 N59 C2P 1H1P 2H1P CONECT C2P 4 C1P C3P O3 H2P CONECT C3P 4 C2P 1H3P 2H3P 3H3P CONECT O3 2 C2P P CONECT O4 1 P CONECT O5 2 P 5HOP CONECT P 4 O3 O4 O5 O2 CONECT O2 2 P C3R CONECT C3R 4 O2 C2R C4R H3R CONECT C2R 4 C3R C1R O7R H2R CONECT O7R 2 C2R 7HOR CONECT C1R 4 C2R O6R N1B H1R CONECT O6R 2 C1R C4R CONECT C4R 4 C3R O6R C5R H4R CONECT C5R 4 C4R O8R 1H5R 2H5R CONECT O8R 2 C5R 8HOR CONECT N1B 3 C1R C2B C8B CONECT C8B 3 N1B C7B C9B 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 C5M CONECT C5M 4 C5B 1HM5 2HM5 3HM5 CONECT C6B 3 C5B C7B C6M CONECT C6M 4 C6B 1HM6 2HM6 3HM6 CONECT C7B 3 C8B C6B H7B CONECT C1A 4CO 1H1A 2H1A 3H1A CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H29 1 N29 CONECT 2H29 1 N29 CONECT H3 1 C3 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H33 1 N33 CONECT 2H33 1 N33 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H40 1 N40 CONECT 2H40 1 N40 CONECT H8 1 C8 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H45 1 N45 CONECT 2H45 1 N45 CONECT H10 1 C10 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 3H46 1 C46 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 3H47 1 C47 CONECT H13 1 C13 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 1H52 1 N52 CONECT 2H52 1 N52 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 3H53 1 C53 CONECT 1H54 1 C54 CONECT 2H54 1 C54 CONECT 3H54 1 C54 CONECT 1H55 1 C55 CONECT 2H55 1 C55 CONECT 1H56 1 C56 CONECT 2H56 1 C56 CONECT H59 1 N59 CONECT H18 1 C18 CONECT 1H60 1 C60 CONECT 2H60 1 C60 CONECT 1H62 1 N62 CONECT 2H62 1 N62 CONECT 1H1P 1 C1P CONECT 2H1P 1 C1P CONECT H2P 1 C2P CONECT 1H3P 1 C3P CONECT 2H3P 1 C3P CONECT 3H3P 1 C3P CONECT 5HOP 1 O5 CONECT H3R 1 C3R CONECT H2R 1 C2R CONECT 7HOR 1 O7R CONECT H1R 1 C1R CONECT H4R 1 C4R CONECT 1H5R 1 C5R CONECT 2H5R 1 C5R CONECT 8HOR 1 O8R CONECT H2B 1 C2B CONECT H4B 1 C4B CONECT 1HM5 1 C5M CONECT 2HM5 1 C5M CONECT 3HM5 1 C5M CONECT 1HM6 1 C6M CONECT 2HM6 1 C6M CONECT 3HM6 1 C6M CONECT H7B 1 C7B CONECT 1H1A 1 C1A CONECT 2H1A 1 C1A CONECT 3H1A 1 C1A END HET COB 183 HETNAM COB CO-METHYLCOBALAMIN FORMUL COB C63 H91 N13 O14 CO1 P1 RESIDUE COC 43 CONECT C1 4 H2 H3 H4 O5 CONECT O5 2 C1 C6 CONECT C6 3 O5 O7 C8 CONECT O7 1 C6 CONECT C8 4 C6 H9 C10 C29 CONECT C10 4 C8 H11 N12 C18 CONECT N12 3 C10 C14 C24 CONECT C14 4 N12 H15 H16 H17 CONECT C18 4 C10 H19 H20 C21 CONECT C21 4 C18 H22 H23 C24 CONECT C24 4 N12 C21 H25 C26 CONECT C26 4 C24 H27 H28 C29 CONECT C29 4 C8 C26 H30 O1 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 H6 C7 CONECT C7 3 C5 H8 C9 CONECT C9 3 C7 H10 C11 CONECT C11 3 C9 H12 C13 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 1HN7 2HN7 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 1H18 2H18 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 1H28 2H28 CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 1H30 2H30 3H30 CONECT C31 4 C29 1H31 2H31 3H31 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 1H37 2H37 CONECT C38 4 C37 C39 1H38 2H38 CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 HN41 CONECT C42 4 N41 C43 1H42 2H42 CONECT C43 4 C42 S44 1H43 2H43 CONECT S44 2 C43 HS44 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT HN41 1 N41 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT HN36 1 N36 CONECT HO33 1 O33 CONECT HC32 1 C32 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT HO25 1 O25 CONECT HO21 1 O21 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT HC16 1 C16 CONECT HC14 1 C14 CONECT HO15 1 O15 CONECT HC12 1 C12 CONECT HO13 1 O13 CONECT HC11 1 C11 CONECT HC9 1 C9 CONECT HC2 1 C2 CONECT 1HN7 1 N7 CONECT 2HN7 1 N7 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C4A CONECT N4 3 C4 1HN4 2HN4 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 1H9 2H9 CONECT N10 3 C9 C14 C10 CONECT C10 4 N10 1H10 2H10 3H10 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 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD 2HOE CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT 1HN2 1 NA2 CONECT 2HN2 1 NA2 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 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 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 2HOE 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 AN1 2AC2 AC6 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN3 AC5 AN9 CONECT AC5 3AC4 AC6 AN7 CONECT AC6 3AN1 AC5 AN6 CONECT AN6 3AC6 AH61 AH62 CONECT AN7 2AC5 AC8 CONECT AC8 3AN7 AN9 AH8 CONECT AN9 3AC4 AC8 AC1* CONECT AC1* 4AN9 AC2* AO4* AH1* CONECT AC2* 4AC1* AC3* AO2* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC3* 4AC2* AC4* AO3* AH3* CONECT AO3* 2AC3* AP3* CONECT AP3* 4AO3* AO7 AO8 AO9 CONECT AO7 1AP3* CONECT AO8 2AP3* 8HOA CONECT AO9 2AP3* 9HOA CONECT AC4* 4AC3* AC5* AO4* AH4* CONECT AO4* 2AC1* AC4* CONECT AC5* 4AC4* AO5* AH51 AH52 CONECT AO5* 2AC5* AP1 CONECT AP1 4AO5* AO1 AO2 AO3 CONECT AO1 1AP1 CONECT AO2 2AP1 2HOA CONECT AO3 2AP1 AP2 CONECT AP2 4AO3 AO4 AO5 AO6 CONECT AO4 1AP2 CONECT AO5 2AP2 5HOA CONECT AO6 2AP2 PC12 CONECT PC11 4PC10 PC12 PC13 PC14 CONECT PC12 4AO6 PC11 1H12 2H12 CONECT PC13 4PC11 1H13 2H13 3H13 CONECT PC14 4PC11 1H14 2H14 3H14 CONECT PC10 4PC11 PC9 PO10 H10 CONECT PO10 2PC10 HO1 CONECT PC9 3PC10 PO9 PN8 CONECT PO9 1PC9 CONECT PN8 3PC9 PC7 HN8 CONECT PC7 4PN8 PC6 1H7 2H7 CONECT PC6 4PC7 PC5 1H6 2H6 CONECT PC5 3PC6 PN4 PO5 CONECT PO5 1PC5 CONECT PN4 3PC5 PC3 HN4 CONECT PC3 4PN4 PC2 1H3 2H3 CONECT PC2 4PC3 PS1 1H2 2H2 CONECT PS1 2PC2 IC1 CONECT IC1 4PS1 IC2 1HI1 2HI1 CONECT IC2 3IC1 IC3 IO1 CONECT IO1 1IC2 CONECT IC3 4IC2 IF1 IF2 IF3 CONECT IF1 1IC3 CONECT IF2 1IC3 CONECT IF3 1IC3 CONECT AH2 1AC2 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH8 1AC8 CONECT AH1* 1AC1* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH3* 1AC3* CONECT 8HOA 1AO8 CONECT 9HOA 1AO9 CONECT AH4* 1AC4* CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT 2HOA 1AO2 CONECT 5HOA 1AO5 CONECT 1H12 1PC12 CONECT 2H12 1PC12 CONECT 1H13 1PC13 CONECT 2H13 1PC13 CONECT 3H13 1PC13 CONECT 1H14 1PC14 CONECT 2H14 1PC14 CONECT 3H14 1PC14 CONECT H10 1PC10 CONECT HO1 1PO10 CONECT HN8 1PN8 CONECT 1H7 1PC7 CONECT 2H7 1PC7 CONECT 1H6 1PC6 CONECT 2H6 1PC6 CONECT HN4 1PN4 CONECT 1H3 1PC3 CONECT 2H3 1PC3 CONECT 1H2 1PC2 CONECT 2H2 1PC2 CONECT 1HI1 1IC1 CONECT 2HI1 1IC1 END HET COF 92 HETNAM COF TRIFLUOROACETONYL COENZYME A FORMUL COF C24 H37 N7 O17 F3 P3 S1 RESIDUE COG 46 CONECT C2* 3 N1* N2* N3* CONECT C4* 3 C4A N3* N4* CONECT C4A 3 C4* C5* C8A CONECT C5* 3 C4A C6* H5* CONECT C6* 3 C5* C7* N6* CONECT C7* 3 C6* C8* H7* CONECT C8A 3 C4A N1* C8* CONECT C21 4 O2' 1H21 2H21 3H21 CONECT C7' 4 C1' N6* 1H7' 2H7' CONECT C61 4 N6* 1H61 2H61 3H61 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' 1H51 2H51 3H51 CONECT C6' 3 C1' C5' H6' CONECT N1* 2 C2* C8A CONECT N2* 3 C2* 1HN2 2HN2 CONECT N3* 2 C2* C4* CONECT N4* 3 C4* 1HN4 2HN4 CONECT C8* 3 C7* C8A H8* CONECT O2' 2 C21 C2' CONECT O5' 2 C5' C51 CONECT N6* 3 C6* C7' C61 CONECT 1HN2 1 N2* CONECT 2HN2 1 N2* CONECT 1HN4 1 N4* CONECT 2HN4 1 N4* CONECT H8* 1 C8* CONECT H5* 1 C5* CONECT H7* 1 C7* CONECT 1H61 1 C61 CONECT 2H61 1 C61 CONECT 3H61 1 C61 CONECT 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 3H51 1 C51 CONECT H6' 1 C6' CONECT H3' 1 C3' CONECT H4' 1 C4' END HET COG 46 HETNAM COG 2,4-DIAMINO-6-[N-(2',5'-DIMETHOXYBENZYL)-N- HETNAM 2 COG METHYLAMINO]QUINAZOLINE FORMUL COG C18 H21 N5 O2 RESIDUE COH 75 CONECT CO 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 3CO 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 1HMA 2HMA 3HMA CONECT CAA 4 C2A CBA 1HAA 2HAA CONECT CBA 4 CAA CGA 1HBA 2HBA CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT N B 3CO 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 1HMB 2HMB 3HMB CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB 1HBB 2HBB CONECT N C 3CO 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 1HMC 2HMC 3HMC CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC 1HBC 2HBC CONECT N D 3CO 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 1HMD 2HMD 3HMD CONECT CAD 4 C3D CBD 1HAD 2HAD CONECT CBD 4 CAD CGD 1HBD 2HBD 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 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT H2A 1 O2A CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT HAB 1 CAB CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT HAC 1 CAC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HBD 1 CBD CONECT 2HBD 1 CBD CONECT H2D 1 O2D END HET COH 75 HETNAM COH PROTOPORPHYRIN IX CONTAINING CO FORMUL COH C34 H32 N4 O4 CO1 RESIDUE COI 19 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 3 C1 C3 O3 CONECT O3 1 C2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 C6 H4 CONECT C5 4 C4 1H5 2H5 3H5 CONECT C6 4 C4 1H6 2H6 3H6 CONECT HO2 1 O2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 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 1H48 2H48 CONECT C49 4 C48 C50 1H49 2H49 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 1H46 2H46 3H46 CONECT C47 4 C12 1H47 2H47 3H47 CONECT C18 4 C60 C19 C17 H18 CONECT C60 4 C18 C61 1H60 2H60 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 1H54 2H54 3H54 CONECT C55 4 C17 C56 1H55 2H55 CONECT C56 4 C55 C57 1H56 2H56 CONECT C57 3 O58 O59 C56 CONECT C42 4 C43 C41 1H42 2H42 CONECT C25 4 C2 1H25 2H25 3H25 CONECT C26 4 C27 C2 1H26 2H26 CONECT C27 3 C26 O28 O29 CONECT O28 1 C27 CONECT O29 2 C27 H29 CONECT C3 4 C30 C2 C4 1H3 CONECT C30 4 C3 C31 1H30 2H30 CONECT C2 4 C25 C26 C3 C1 CONECT C64 4 C15 1H64 2H64 3H64 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 1H20 2H20 3H20 CONECT C31 4 C30 C32 1H31 2H31 CONECT C36 4 C7 1H36 2H36 3H36 CONECT C37 4 C38 C7 1H37 2H37 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 1H41 2H41 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 1H35 2H35 3H35 CONECT C6 3 N22 C7 C5 CONECT H10 1 C10 CONECT H13 1 C13 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 3H46 1 C46 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 3H47 1 C47 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT H52 1 O52 CONECT 1H64 1 C64 CONECT 2H64 1 C64 CONECT 3H64 1 C64 CONECT 1H54 1 C54 CONECT 2H54 1 C54 CONECT 3H54 1 C54 CONECT 1H55 1 C55 CONECT 2H55 1 C55 CONECT 1H56 1 C56 CONECT 2H56 1 C56 CONECT H59 1 O59 CONECT 1H60 1 C60 CONECT 2H60 1 C60 CONECT H63 1 O63 CONECT H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H29 1 O29 CONECT 1H3 1 C3 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT H34 1 O34 CONECT H21 1 N21 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT H8 1 C8 CONECT H40 1 O40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT H45 1 O45 CONECT H18 1 C18 END HET COJ 123 HETNAM COJ HYDROGENOBYRINIC ACID FORMUL COJ C45 H60 N4 O14 RESIDUE COK 92 CONECT AN6 3AC6 1HN6 2HN6 CONECT AC6 3AN6 AC5 AN1 CONECT AN1 2AC6 AC2 CONECT AC2 3AN1 H2 AN3 CONECT AN3 2AC2 AC4 CONECT AC4 3AN3 AN9 AC5 CONECT AC5 3AC6 AC4 AN7 CONECT AN7 2AC5 AC8 CONECT AC8 3AN7 AN9 H8 CONECT AN9 3AC4 AC8 AC1* CONECT AC1* 4AN9 AO4* H1* AC2* CONECT AO4* 2AC1* AC4* CONECT AC2* 4AC1* H2* AO2* AC3* CONECT AO2* 2AC2* H3 CONECT AC3* 4AC2* AC4* H3* AO3* CONECT AO3* 2AC3* AP3* CONECT AP3* 4AO3* AO8 AO9 AO7 CONECT AO8 1AP3* CONECT AO9 2AP3* HO9 CONECT AO7 2AP3* HO7 CONECT AC4* 4AO4* AC3* AC5* H4* CONECT AC5* 4AC4* AO5* 1H5* 2H5* CONECT AO5* 2AC5* AP1 CONECT AP1 4AO5* AO3 AO1 AO2 CONECT AO1 1AP1 CONECT AO2 2AP1 HO2 CONECT AO3 2AP1 AP2 CONECT AP2 4AO3 AO6 AO4 AO5 CONECT AO4 1AP2 CONECT AO5 2AP2 HO5 CONECT AO6 2AP2 PC12 CONECT PC12 4AO6 PC11 1H12 2H12 CONECT PC11 4PC12 PC10 PC13 PC14 CONECT PC13 4PC11 1H13 2H13 3H13 CONECT PC14 4PC11 1H14 2H14 3H14 CONECT PC10 4PC11 PC9 H10 PO10 CONECT PO10 2PC10 H1 CONECT PC9 3PC10 PN8 PO9 CONECT PO9 1PC9 CONECT PN8 3PC9 PC7 HN8 CONECT PC7 4PN8 PC6 1H7 2H7 CONECT PC6 4PC7 PC5 1H6 2H6 CONECT PC5 3PC6 PN4 PO5 CONECT PO5 1PC5 CONECT PN4 3PC5 PC3 HN4 CONECT PC3 4PN4 PC2 1H3 2H3 CONECT PC2 4PC3 PS1 1H2 2H2 CONECT PS1 2PC2 S49 CONECT S49 2PS1 C50 CONECT C50 4 S49 C51 1H50 2H50 CONECT C51 4 C50 O52 1H51 2H51 CONECT O52 2 C51 H52 CONECT H52 1 O52 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT 1H2 1PC2 CONECT 2H2 1PC2 CONECT 1H3 1PC3 CONECT 2H3 1PC3 CONECT HN4 1PN4 CONECT 1H6 1PC6 CONECT 2H6 1PC6 CONECT 1H7 1PC7 CONECT 2H7 1PC7 CONECT HN8 1PN8 CONECT H10 1PC10 CONECT H1 1PO10 CONECT 1H13 1PC13 CONECT 2H13 1PC13 CONECT 3H13 1PC13 CONECT 1H14 1PC14 CONECT 2H14 1PC14 CONECT 3H14 1PC14 CONECT 1H12 1PC12 CONECT 2H12 1PC12 CONECT HO5 1AO5 CONECT HO2 1AO2 CONECT 1H5* 1AC5* CONECT 2H5* 1AC5* CONECT H4* 1AC4* CONECT H1* 1AC1* CONECT H8 1AC8 CONECT H2 1AC2 CONECT 1HN6 1AN6 CONECT 2HN6 1AN6 CONECT H2* 1AC2* CONECT H3 1AO2* CONECT H3* 1AC3* CONECT HO9 1AO9 CONECT HO7 1AO7 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- HETNAM 2 COK (PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL (3R)-3- HETNAM 3 COK HYDROXY-4-{[3-({2-[(2-HYDROXYETHYL)DITHIO]ETHYL}AMINO) HETNAM 4 COK -3-OXOPROPYL]AMINO}-2,2-DIMETHYL-4-OXOBUTYL DIHYDROGEN HETNAM 5 COK DIPHOSPHATE FORMUL COK C23 H40 N7 O17 P3 S2 RESIDUE COL 27 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 1H2 2H2 CONECT C3 3 C2 C4 S13 CONECT C4 3 C3 C5 C15 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 S1 C5 1H6 2H6 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 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 1H1 2H1 CONECT C2 4 C1 S2 1H2 2H2 CONECT S1 2 C1 HS1 CONECT S2 4 C2 O1S O2S O3S CONECT O1S 1 S2 CONECT O2S 1 S2 CONECT O3S 2 S2 3HOS CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HS1 1 S1 CONECT 3HOS 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 4CO 1HN1 2HN1 3HN1 CONECT N2 4CO 1HN2 2HN2 3HN2 CONECT N3 4CO 1HN3 2HN3 3HN3 CONECT N4 4CO 1HN4 2HN4 3HN4 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 3HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 3HN2 1 N2 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT 3HN3 1 N3 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT 3HN4 1 N4 END HET CON 17 HETNAM CON COBALT TETRAAMINE ION FORMUL CON H12 N4 CO1 3+ RESIDUE COO 93 CONECT C13 4 O1 H13 C1 C11 CONECT C11 4 C13 C15 C14 C12 CONECT C14 4 C11 1H14 2H14 3H14 CONECT C12 4 C11 1H12 2H12 O6A 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 1H5X 2H5X C4X CONECT C4X 4 C5X H4X O4X C3X CONECT O4X 2 C4X C1X CONECT C3X 4 C4X C2X H3X O3X 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 C1X H2X O2X CONECT O2X 2 C2X H1 CONECT C1X 4 O4X C2X H1X N9A CONECT N9A 3 C1X C8A C4A CONECT C8A 3 N9A H8A N7A CONECT N7A 2 C8A C5A 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 C2A C6A CONECT C6A 3 C5A N1A N6A CONECT N6A 3 C6A 1H6A 2H6A CONECT O1 2 C13 HO1 CONECT C1 3 C13 O2 N1 CONECT O2 1 C1 CONECT N1 3 C1 HN1 C2 CONECT C2 4 N1 1H2 2H2 C3 CONECT C3 4 C2 1H3 2H3 C4 CONECT C4 3 C3 O3 N2 CONECT O3 1 C4 CONECT N2 3 C4 HN2 C5 CONECT C5 4 N2 1H5 2H5 C6 CONECT C6 4 C5 1H6 2H6 S1 CONECT S1 2 C6 C7 CONECT C7 3 S1 O4 C8 CONECT O4 1 C7 CONECT C8 3 C7 H8 C9 CONECT C9 3 C8 H9 C10 CONECT C10 4 C9 1H10 2H10 3H10 CONECT C15 4 C11 1H15 2H15 3H15 CONECT HO1 1 O1 CONECT H13 1 C13 CONECT HN1 1 N1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT HN2 1 N2 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H5A 1 O5A CONECT H1A 1 O1A CONECT 1H5X 1 C5X CONECT 2H5X 1 C5X CONECT H4X 1 C4X CONECT H1X 1 C1X CONECT H8A 1 C8A CONECT H2A 1 C2A CONECT 1H6A 1 N6A CONECT 2H6A 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 1H11 2H11 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 1H27 2H27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 4 C28 N30 1H29 2H29 CONECT N4 2 C3 C5 CONECT N3 3 C3 1HN3 2HN3 CONECT N2 2 C3 C1 CONECT N1 3 C1 1HN1 2HN1 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 1H11 1 C11 CONECT 2H11 1 C11 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H21 1 C21 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT 1HN1 1 N1 CONECT 2HN1 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)- HETNAM 2 COP AMINO]-BENZOYLAMINO}-BUTYL)-PHTHALAMIC ACID FORMUL COP C27 H27 N9 O6 RESIDUE COQ 45 CONECT C2* 3 N1* N2* N3* CONECT C4* 3 C4A N3* N4* CONECT C4A 3 C4* C5* C8A CONECT C5* 3 C4A C6* H5* CONECT C6* 3 C5* C7* N9* CONECT C7* 3 C6* N8* H7* CONECT C8A 3 C4A N1* N8* CONECT C9* 4 C1' N9* 1H9* 2H9* 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' 1H31 2H31 3H31 CONECT C51 4 O5' 1H51 2H51 3H51 CONECT CN* 4 N9* 1HCN 2HCN 3HCN CONECT N1* 2 C2* C8A CONECT N2* 3 C2* 1HN2 2HN2 CONECT N3* 2 C2* C4* CONECT N4* 3 C4* 1HN4 2HN4 CONECT N8* 2 C7* C8A CONECT N9* 3 C6* C9* CN* CONECT O3' 2 C3' C31 CONECT O5' 2 C5' C51 CONECT 1HN2 1 N2* CONECT 2HN2 1 N2* CONECT 1HN4 1 N4* CONECT 2HN4 1 N4* CONECT H5* 1 C5* CONECT H7* 1 C7* CONECT 1H9* 1 C9* CONECT 2H9* 1 C9* CONECT 1HCN 1 CN* CONECT 2HCN 1 CN* CONECT 3HCN 1 CN* CONECT H2' 1 C2' CONECT H6' 1 C6' CONECT H4' 1 C4' CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 3H51 1 C51 END HET COQ 45 HETNAM COQ 2,4-DIAMINO-6-[N-(3',5'-DIMETHOXYBENZYL)-N- HETNAM 2 COQ METHYLAMINO]PYRIDO[2,3-D]PYRIMIDINE FORMUL COQ C17 H20 N6 O2 RESIDUE COR 42 CONECT C1 4 C2 C1A 1H1 2H1 CONECT C2 4 C1 C3 N2 H2 CONECT N2 3 C2 1HN2 2HN2 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 N4 H4 CONECT N4 3 C4 1HN4 2HN4 CONECT C5 4 C4 C1B 1H5 2H5 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT 1H5 1 C5 CONECT 2H5 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 AN1 2AC2 AC6 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN3 AC5 AN9 CONECT AC5 3AC4 AC6 AN7 CONECT AC6 3AN1 AC5 AN6 CONECT AN6 3AC6 AH61 AH62 CONECT AN7 2AC5 AC8 CONECT AC8 3AN7 AN9 AH8 CONECT AN9 3AC4 AC8 AC1* CONECT AC1* 4AN9 AC2* AO4* AH1* CONECT AC2* 4AC1* AC3* AO2* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC3* 4AC2* AC4* AO3* AH3* CONECT AO3* 2AC3* AP3* CONECT AP3* 4AO3* AO7 AO8 AO9 CONECT AO7 1AP3* CONECT AO8 2AP3* 8HOA CONECT AO9 2AP3* 9HOA CONECT AC4* 4AC3* AC5* AO4* AH4* CONECT AO4* 2AC1* AC4* CONECT AC5* 4AC4* AO5* AH51 AH52 CONECT AO5* 2AC5* AP1 CONECT AP1 4AO5* AO1 AO2 AO3 CONECT AO1 1AP1 CONECT AO2 2AP1 2HOA CONECT AO3 2AP1 AP2 CONECT AP2 4AO3 AO4 AO5 AO6 CONECT AO4 1AP2 CONECT AO5 2AP2 5HOA CONECT AO6 2AP2 PC12 CONECT PC11 4PC10 PC12 PC13 PC14 CONECT PC12 4AO6 PC11 1H12 2H12 CONECT PC13 4PC11 1H13 2H13 3H13 CONECT PC14 4PC11 1H14 2H14 3H14 CONECT PC10 4PC11 PC9 PO10 H10 CONECT PO10 2PC10 HO1 CONECT PC9 3PC10 PO9 PN8 CONECT PO9 1PC9 CONECT PN8 3PC9 PC7 HN8 CONECT PC7 4PN8 PC6 1H7 2H7 CONECT PC6 4PC7 PC5 1H6 2H6 CONECT PC5 3PC6 PN4 PO5 CONECT PO5 1PC5 CONECT PN4 3PC5 PC3 HN4 CONECT PC3 4PN4 PC2 1H3 2H3 CONECT PC2 4PC3 PS1 1H2 2H2 CONECT PS1 2PC2 PS' CONECT PS' 2PS1 PHS' CONECT AH2 1AC2 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH8 1AC8 CONECT AH1* 1AC1* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH3* 1AC3* CONECT 8HOA 1AO8 CONECT 9HOA 1AO9 CONECT AH4* 1AC4* CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT 2HOA 1AO2 CONECT 5HOA 1AO5 CONECT 1H12 1PC12 CONECT 2H12 1PC12 CONECT 1H13 1PC13 CONECT 2H13 1PC13 CONECT 3H13 1PC13 CONECT 1H14 1PC14 CONECT 2H14 1PC14 CONECT 3H14 1PC14 CONECT H10 1PC10 CONECT HO1 1PO10 CONECT HN8 1PN8 CONECT 1H7 1PC7 CONECT 2H7 1PC7 CONECT 1H6 1PC6 CONECT 2H6 1PC6 CONECT HN4 1PN4 CONECT 1H3 1PC3 CONECT 2H3 1PC3 CONECT 1H2 1PC2 CONECT 2H2 1PC2 CONECT PHS' 1PS' 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 1H1T 2H1T CONECT CGT 3 C1T CD2T CD1T CONECT CD2T 3 CGT CE2T CE3T CONECT CE2T 3CD2T NE1T CZ2T CONECT CE3T 3CD2T CZ3T HE3 CONECT CD1T 3 CGT NE1T HD1 CONECT NE1T 3CE2T CD1T HNE CONECT CZ2T 3CE2T CH2T HZ2 CONECT CZ3T 3CE3T CH2T HZ3 CONECT CH2T 3CZ2T CZ3T HH2 CONECT S 2 C6T C1P CONECT C6T 4 S C4T 1H6T 2H6T CONECT C4T 3 C6T O5T N3T CONECT O5T 1 C4T CONECT N3T 3 C4T C2T HN3T CONECT C2T 4 C1T N3T 1H2T 2H2T CONECT OPB3 2 PB C16P CONECT PB 4OPB3 OPB1 OPB2 OPA3 CONECT OPB1 2 PB HOB CONECT OPB2 1 PB CONECT OPA3 2 PB PA CONECT O3*A 2C3*A PC CONECT PA 4OPA3 OPA2 OPA1 O5*A CONECT OPA2 1 PA CONECT OPA1 2 PA HOA CONECT O5*A 2 PA C5*A CONECT C5*A 4O5*A C4*A 1HC5 2HC5 CONECT C4*A 4C5*A C3*A O4*A HC4 CONECT C3*A 4O3*A C4*A C2*A HC3 CONECT O2*A 2C2*A HO2 CONECT O4*A 2C4*A C1*A CONECT PC 4O3*A OPC1 OPC2 OPC3 CONECT OPC1 2 PC HOC1 CONECT OPC2 2 PC HOC2 CONECT OPC3 1 PC CONECT C2*A 4C3*A O2*A C1*A HC2 CONECT C1*A 4O4*A C2*A N9A HC1 CONECT N9A 3C1*A 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 1HN6 2HN6 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A 2HCA 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 1H6P 2H6P CONECT C7P 4 C6P N8P 1H7P 2H7P CONECT N8P 3 C7P C9P HN8 CONECT C9P 3 N8P O10P C11P CONECT O10P 1 C9P CONECT C11P 4 C9P O12P C13P H11P CONECT O12P 2C11P HO12 CONECT C13P 4C11P C16P C14P C15P CONECT C16P 4OPB3 C13P 1H16 2H16 CONECT C14P 4C13P 1H14 2H14 3H14 CONECT C15P 4C13P 1H15 2H15 3H15 CONECT C2P 4 N3P C1P 1H2P 2H2P CONECT C1P 4 S C2P 1H1P 2H1P CONECT HNE 1NE1T CONECT HD1 1CD1T CONECT HE3 1CE3T CONECT HH2 1CH2T CONECT HZ3 1CZ3T CONECT HZ2 1CZ2T CONECT 1H1T 1 C1T CONECT 2H1T 1 C1T CONECT 1H2T 1 C2T CONECT 2H2T 1 C2T CONECT HN3T 1 N3T CONECT 1H6T 1 C6T CONECT 2H6T 1 C6T CONECT 1H1P 1 C1P CONECT 2H1P 1 C1P CONECT 1H2P 1 C2P CONECT 2H2P 1 C2P CONECT HN3 1 N3P CONECT 1H6P 1 C6P CONECT 2H6P 1 C6P CONECT 1H7P 1 C7P CONECT 2H7P 1 C7P CONECT HN8 1 N8P CONECT H11P 1C11P CONECT HO12 1O12P CONECT 1H14 1C14P CONECT 2H14 1C14P CONECT 3H14 1C14P CONECT 1H15 1C15P CONECT 2H15 1C15P CONECT 3H15 1C15P CONECT 1H16 1C16P CONECT 2H16 1C16P CONECT HOB 1OPB1 CONECT HOA 1OPA1 CONECT 1HC5 1C5*A CONECT 2HC5 1C5*A CONECT HC4 1C4*A CONECT HC3 1C3*A CONECT HC2 1C2*A CONECT HO2 1O2*A CONECT HC1 1C1*A CONECT HC8 1 C8A CONECT 1HN6 1 N6A CONECT 2HN6 1 N6A CONECT 2HCA 1 C2A CONECT HOC1 1OPC1 CONECT HOC2 1OPC2 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 C9 C5 CONECT C5 3 C4 H5 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 H7 C8 CONECT C8 3 C7 H8 C9 CONECT C9 3 C4 C8 O2 CONECT O1 1 C1 CONECT O2 2 C1 C9 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H2 1 C2 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 C1 N1 O1 O2 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 1HN1 2HN1 CONECT C1 3 S1 C6 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C7 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C10 C8 CONECT C8 3 C7 C9 O3 CONECT C9 4 C8 1H9 2H9 3H9 CONECT O3 2 C8 N2 CONECT N2 2 O3 C10 CONECT C10 3 C7 N2 C11 CONECT C11 3 C10 C16 C12 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 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 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 208 CONECT CO 5 N21 N22 N23 N24 C75 CONECT N21 3CO C1 C4 CONECT N22 3CO C6 C9 CONECT N23 3CO C11 C14 CONECT N24 3CO C16 C19 CONECT C1 4 N21 C2 C19 C20 CONECT C20 4 C1 1H20 2H20 3H20 CONECT C2 4 C1 C3 C25 C26 CONECT C25 4 C2 1H25 2H25 3H25 CONECT C26 4 C2 C27 1H26 2H26 CONECT C27 3 C26 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 1H29 2H29 CONECT C3 4 C2 C4 C30 H3 CONECT C30 4 C3 C31 1H30 2H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 3 C31 O34 N33 CONECT O34 1 C32 CONECT N33 3 C32 1H33 2H33 CONECT C4 3 N21 C3 C5 CONECT C5 3 C4 C6 C35 CONECT C35 4 C5 1H35 2H35 3H35 CONECT C6 3 N22 C5 C7 CONECT C7 4 C6 C8 C36 C37 CONECT C36 4 C7 1H36 2H36 3H36 CONECT C37 4 C7 C38 1H37 2H37 CONECT C38 3 C37 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 1H40 2H40 CONECT C8 4 C7 C9 C41 H8 CONECT C41 4 C8 C42 1H41 2H41 CONECT C42 4 C41 C43 1H42 2H42 CONECT C43 3 C42 O44 N45 CONECT O44 1 C43 CONECT N45 3 C43 1H45 2H45 CONECT C9 3 N22 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 N23 C10 C12 CONECT C12 4 C11 C13 C46 C47 CONECT C46 4 C12 1H46 2H46 3H46 CONECT C47 4 C12 1H47 2H47 3H47 CONECT C13 4 C12 C14 C48 H13 CONECT C48 4 C13 C49 1H48 2H48 CONECT C49 4 C48 C50 1H49 2H49 CONECT C50 3 C49 O51 N52 CONECT O51 1 C50 CONECT N52 3 C50 1H52 2H52 CONECT C14 3 N23 C13 C15 CONECT C15 3 C14 C16 C53 CONECT C53 4 C15 1H53 2H53 3H53 CONECT C16 3 N24 C15 C17 CONECT C17 4 C16 C18 C54 C55 CONECT C54 4 C17 1H54 2H54 3H54 CONECT C55 4 C17 C56 1H55 2H55 CONECT C56 4 C55 C57 1H56 2H56 CONECT C57 3 C56 O58 N59 CONECT O58 1 C57 CONECT N59 3 C57 C1P H59 CONECT C18 4 C17 C19 C60 H18 CONECT C60 4 C18 C61 1H60 2H60 CONECT C61 3 C60 O63 N62 CONECT O63 1 C61 CONECT N62 3 C61 1H62 2H62 CONECT C19 3 N24 C1 C18 CONECT C1P 4 N59 C2P 1H1P 2H1P CONECT C2P 4 C1P C3P O3 H2P CONECT C3P 4 C2P 1H3P 2H3P 3H3P CONECT O3 2 C2P P CONECT O4 1 P CONECT O5 2 P 5HOP CONECT P 4 O3 O4 O5 O2 CONECT O2 2 P C3R CONECT C3R 4 O2 C2R C4R H3R CONECT C2R 4 C3R C1R O7R H2R CONECT O7R 2 C2R 7HOR CONECT C1R 4 C2R O6R N1B H1R CONECT O6R 2 C1R C4R CONECT C4R 4 C3R O6R C5R H4R CONECT C5R 4 C4R O8R 1H5R 2H5R CONECT O8R 2 C5R 8HOR CONECT N1B 3 C1R C2B C8B CONECT C8B 3 N1B C7B C9B 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 C5M CONECT C5M 4 C5B 1HM5 2HM5 3HM5 CONECT C6B 3 C5B C7B C6M CONECT C6M 4 C6B 1HM6 2HM6 3HM6 CONECT C7B 3 C8B C6B H7B CONECT C71 4 C72 N9A 1H71 2H71 CONECT C72 4 C71 C73 1H72 2H72 CONECT C73 4 C72 C74 1H73 2H73 CONECT C74 4 C73 C75 1H74 2H74 CONECT C75 4CO C74 1H75 2H75 CONECT N6A 3 C6A 1H6A 2H6A 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 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H29 1 N29 CONECT 2H29 1 N29 CONECT H3 1 C3 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H33 1 N33 CONECT 2H33 1 N33 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H40 1 N40 CONECT 2H40 1 N40 CONECT H8 1 C8 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H45 1 N45 CONECT 2H45 1 N45 CONECT H10 1 C10 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 3H46 1 C46 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 3H47 1 C47 CONECT H13 1 C13 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 1H52 1 N52 CONECT 2H52 1 N52 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 3H53 1 C53 CONECT 1H54 1 C54 CONECT 2H54 1 C54 CONECT 3H54 1 C54 CONECT 1H55 1 C55 CONECT 2H55 1 C55 CONECT 1H56 1 C56 CONECT 2H56 1 C56 CONECT H59 1 N59 CONECT H18 1 C18 CONECT 1H60 1 C60 CONECT 2H60 1 C60 CONECT 1H62 1 N62 CONECT 2H62 1 N62 CONECT 1H1P 1 C1P CONECT 2H1P 1 C1P CONECT H2P 1 C2P CONECT 1H3P 1 C3P CONECT 2H3P 1 C3P CONECT 3H3P 1 C3P CONECT 5HOP 1 O5 CONECT H3R 1 C3R CONECT H2R 1 C2R CONECT 7HOR 1 O7R CONECT H1R 1 C1R CONECT H4R 1 C4R CONECT 1H5R 1 C5R CONECT 2H5R 1 C5R CONECT 8HOR 1 O8R CONECT H2B 1 C2B CONECT H4B 1 C4B CONECT 1HM5 1 C5M CONECT 2HM5 1 C5M CONECT 3HM5 1 C5M CONECT 1HM6 1 C6M CONECT 2HM6 1 C6M CONECT 3HM6 1 C6M CONECT H7B 1 C7B CONECT 1H6A 1 N6A CONECT 2H6A 1 N6A CONECT H2A 1 C2A CONECT H8A 1 C8A CONECT 1H71 1 C71 CONECT 2H71 1 C71 CONECT 1H72 1 C72 CONECT 2H72 1 C72 CONECT 1H73 1 C73 CONECT 2H73 1 C73 CONECT 1H74 1 C74 CONECT 2H74 1 C74 CONECT 1H75 1 C75 CONECT 2H75 1 C75 END HET COY 208 HETNAM COY CO-(ADENIN-9-YL-PENTYL)-COBALAMIN FORMUL COY C72 H102 N18 O14 CO1 P1 RESIDUE COZ 84 CONECT AN1 2AC2 AC6 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN3 AC5 AN9 CONECT AC5 3AC4 AC6 AN7 CONECT AC6 3AN1 AC5 AN6 CONECT AN6 3AC6 AH61 AH62 CONECT AN7 2AC5 AC8 CONECT AC8 3AN7 AN9 AH8 CONECT AN9 3AC4 AC8 AC1* CONECT AC1* 4AN9 AC2* AO4* AH1* CONECT AC2* 4AC1* AC3* AO2* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC3* 4AC2* AC4* AO3* AH3* CONECT AO3* 2AC3* AP3* CONECT AP3* 4AO3* AO7 AO8 AO9 CONECT AO7 1AP3* CONECT AO8 2AP3* 8HOA CONECT AO9 2AP3* 9HOA CONECT AC4* 4AC3* AC5* AO4* AH4* CONECT AO4* 2AC1* AC4* CONECT AC5* 4AC4* AO5* AH51 AH52 CONECT AO5* 2AC5* AP1 CONECT AP1 4AO5* AO1 AO2 AO3 CONECT AO1 1AP1 CONECT AO2 2AP1 2HOA CONECT AO3 2AP1 AP2 CONECT AP2 4AO3 AO4 AO5 AO6 CONECT AO4 1AP2 CONECT AO5 2AP2 5HOA CONECT AO6 2AP2 PC12 CONECT PC11 4PC10 PC12 PC13 PC14 CONECT PC12 4AO6 PC11 1H12 2H12 CONECT PC13 4PC11 1H13 2H13 3H13 CONECT PC14 4PC11 1H14 2H14 3H14 CONECT PC10 4PC11 PC9 PO10 H10 CONECT PO10 2PC10 HO1 CONECT PC9 3PC10 PO9 PN8 CONECT PO9 1PC9 CONECT PN8 3PC9 PC7 HN8 CONECT PC7 4PN8 PC6 1H7 2H7 CONECT PC6 4PC7 PC5 1H6 2H6 CONECT PC5 3PC6 PN4 PO5 CONECT PO5 1PC5 CONECT PN4 3PC5 PC3 HN4 CONECT PC3 4PN4 PC2 1H3 2H3 CONECT PC2 4PC3 PS1 1H2 2H2 CONECT PS1 2PC2 HS1 CONECT AH2 1AC2 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH8 1AC8 CONECT AH1* 1AC1* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH3* 1AC3* CONECT 8HOA 1AO8 CONECT 9HOA 1AO9 CONECT AH4* 1AC4* CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT 2HOA 1AO2 CONECT 5HOA 1AO5 CONECT 1H12 1PC12 CONECT 2H12 1PC12 CONECT 1H13 1PC13 CONECT 2H13 1PC13 CONECT 3H13 1PC13 CONECT 1H14 1PC14 CONECT 2H14 1PC14 CONECT 3H14 1PC14 CONECT H10 1PC10 CONECT HO1 1PO10 CONECT HN8 1PN8 CONECT 1H7 1PC7 CONECT 2H7 1PC7 CONECT 1H6 1PC6 CONECT 2H6 1PC6 CONECT HN4 1PN4 CONECT 1H3 1PC3 CONECT 2H3 1PC3 CONECT 1H2 1PC2 CONECT 2H2 1PC2 CONECT HS1 1PS1 END HET COZ 84 HETNAM COZ COENZYME A FORMUL COZ C21 H36 N7 O16 P3 S1 RESIDUE CP 12 CONECT N 3 C 1HN 2HN 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 2HOP CONECT O3P 2 P 3HOP CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1HN 1 N CONECT 2HN 1 N 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 C21 C17 CONECT O22 1 C21 CONECT O23 2 H23 C20 CONECT C13 3 N1 C8 C12 CONECT C10 3 O2 C11 C9 CONECT C14 3 C15 H14 C3 CONECT C6 3 C5 C7 C2 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 H12 C11 CONECT C11 3 C10 C12 H11 CONECT C2 3 N1 C6 C3 CONECT C16 3 C17 C15 C23 CONECT C15 3 C14 C16 C20 CONECT C23 3 N4 O18 C16 CONECT C17 4 O19 C16 1H17 2H17 CONECT C5 4 N4 C6 1H5 2H5 CONECT C21 3 O19 O22 C20 CONECT C28 4 C20 1H28 2H28 C33 CONECT C20 4 O23 C15 C21 C28 CONECT C31 4 C7 1H31 2H31 C32 CONECT C32 4 C31 1H32 2H32 3H32 CONECT C33 4 C28 1H33 2H33 3H33 CONECT N2 3 C37 C26 C22 CONECT N3 3 C24 C35 C29 CONECT C25 4 C26 1H25 2H25 C24 CONECT C22 4 N2 C36 1H22 2H22 CONECT C24 4 N3 C25 H24 C36 CONECT C26 4 N2 C25 1H26 2H26 CONECT C29 4 N3 C34 1H29 2H29 CONECT C34 4 C29 C30 1H34 2H34 CONECT C35 4 N3 1H35 2H35 C27 CONECT C27 4 C35 1H27 2H27 C30 CONECT C30 4 C34 C27 1H30 2H30 CONECT C36 4 C22 C24 1H1 2H1 CONECT H23 1 O23 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H14 1 C14 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H12 1 C12 CONECT H11 1 C11 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H24 1 C24 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H1 1 C36 CONECT 2H1 1 C36 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H9 1 C9 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 END HET CP0 81 HETSYN CP0 IRINOTECAN, CPT-11 HETNAM CP0 (4S)-4,11-DIETHYL-4-HYDROXY-3,14-DIOXO-3,4,12,14- HETNAM 2 CP0 TETRAHYDRO-1H-PYRANO[3',4':6,7]INDOLIZINO[1,2-B] HETNAM 3 CP0 QUINOLIN-9-YL 1,4'-BIPIPERIDINE-1'-CARBOXYLATE FORMUL CP0 C33 H38 N4 O6 RESIDUE CP1 37 CONECT C8' 4 C7' N1 1H8' 2H8' CONECT C7' 3 C8' N4' O7' CONECT O7' 1 C7' CONECT C5' 4 N4' C' 1H5' 2H5' 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' 1H3' 2H3' CONECT C2' 4 C3' N1' 1H2' 2H2' CONECT N1' 3 C2' C1' H1' CONECT C1' 4 N1' 1H1' 2H1' 3H1' 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 1HN4 2HN4 CONECT H1' 1 N1' CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 3H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT HXT 1 OXT CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 1H8' 1 C8' CONECT 2H8' 1 C8' CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 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 4CL1 C3 1HC2 2HC2 CONECT C3 4 C2 C4 CL5 1HC3 CONECT C4 4 C3 1HC4 2HC4 3HC4 CONECT CL5 1 C3 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 1HC3 1 C3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 3HC4 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 1H62 2H62 CONECT C61 4 C62 C18 1H61 2H61 CONECT C18 3 C61 C19 C17 CONECT C19 3 C18 N24 C20 CONECT N24 3 C19 C16 HN4 CONECT C20 4 C19 C1 1H20 2H20 CONECT C1 3 C20 N21 C2 CONECT C17 3 C18 C86 C16 CONECT C86 4 C17 1H86 2H86 3H86 CONECT C16 3 N24 C17 C15 CONECT C15 4 C16 C14 1H15 2H15 CONECT C14 3 C15 N23 C13 CONECT N23 3 C14 C11 HN3 CONECT C13 3 C14 C51 C12 CONECT C51 4 C13 C52 1H51 2H51 CONECT C52 4 C51 C53 1H52 2H52 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 1H81 2H81 3H81 CONECT C11 3 N23 C12 C10 CONECT C10 4 C11 C6 1H10 2H10 CONECT C6 3 C10 N22 C7 CONECT N22 3 C6 C9 HN2 CONECT C7 3 C6 C7A C8 CONECT C7A 4 C7 1H7A 2H7A 3H7A CONECT C8 3 C7 C41 C9 CONECT C41 4 C8 C42 1H41 2H41 CONECT C42 4 C41 C43 1H42 2H42 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 1H5 2H5 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 1H2A 2H2A 3H2A CONECT C31 4 C3 C32 1H31 2H31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 3 C32 O13 O23 CONECT O13 1 C33 CONECT O23 2 C33 HO3 CONECT HN1 1 N21 CONECT HN2 1 N22 CONECT HN3 1 N23 CONECT HN4 1 N24 CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H61 1 C61 CONECT 2H61 1 C61 CONECT 1H62 1 C62 CONECT 2H62 1 C62 CONECT HOR 1 O2R CONECT 1H86 1 C86 CONECT 2H86 1 C86 CONECT 3H86 1 C86 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT HOM 1 O2M CONECT 1H81 1 C81 CONECT 2H81 1 C81 CONECT 3H81 1 C81 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H7A 1 C7A CONECT 2H7A 1 C7A CONECT 3H7A 1 C7A CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT HO8 1 O28 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 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 1H13 2H13 CONECT C14 4 C13 O15 1H14 2H14 CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 1H16 2H16 CONECT C17 4 C16 O18 1H17 2H17 CONECT O18 2 C17 C19 CONECT C19 4 O18 C20 1H19 2H19 CONECT C20 4 C19 N21 1H20 2H20 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 H31 1 C31 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H26 1 C26 CONECT H25 1 N25 CONECT H21 1 N21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H11 1 N11 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H8 1 C8 END HET CP4 58 HETSYN CP4 CP-526423; 1,2-BIS(2-(5-CHLOROINDOLE-2-CARBONYLAMINO) HETSYN 2 CP4 ETHOXY)ETHANE HETNAM CP4 BIS[5-CHLORO-1H-INDOL-2-YL-CARBONYL-AMINOETHYL]- HETNAM 2 CP4 ETHYLENE GLYCOL FORMUL CP4 C24 H24 N4 O4 CL2 RESIDUE CP5 21 CONECT C1 3 C6 H1 C2 CONECT C2 3 C1 H2 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C7 C5 CONECT C5 3 C4 H5 C6 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 C9 CONECT C8 3 C7 H8 O1 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 H8 1 C8 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 END HET CP5 21 HETNAM CP5 (2Z)-3-{[OXIDO(OXO)PHOSPHINO]OXY}-2-PHENYLACRYLATE FORMUL CP5 C9 H6 O5 P1 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 1H13 2H13 CONECT N14 3 C2 1H14 2H14 CONECT C15 4 C5 C16 1H15 2H15 CONECT C16 4 C15 1H16 2H16 3H16 CONECT CL1 1 C10 CONECT 1H13 1 N13 CONECT 2H13 1 N13 CONECT 1H14 1 N14 CONECT 2H14 1 N14 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 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 N4 CL1 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 1H13 2H13 CONECT N14 3 C2 1H14 2H14 CONECT C15 4 C5 C16 1H15 2H15 CONECT C16 4 C15 1H16 2H16 3H16 CONECT 1H14 1 N14 CONECT 2H14 1 N14 CONECT 1H13 1 N13 CONECT 2H13 1 N13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 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 N3 C4 C2 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 1H6C 2H6C CONECT S7 4 N3 C6 O11 O12 CONECT C8 4 N3 1H8C 2H8C 3H8C 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 1H14 2H14 CONECT O15 2 C13 C17 CONECT N16 3 C14 C18 C19 CONECT C17 4 O15 C19 1H17 2H17 CONECT C18 4 N16 C20 1H18 2H18 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 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 3H8C 1 C8 CONECT H9 1 C9 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 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- HETSYN 2 CP8 DIHYDRO-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 C5 C2 CONECT C2 3 S1 N3 O27 CONECT N3 3 C2 C10 C4 CONECT C4 3 N3 C9 C5 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 1H10 2H10 CONECT C11 3 C10 C16 C12 CONECT C12 3 C11 H12 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 N17 C15 CONECT C15 3 C14 H15 C16 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 C25 C21 CONECT C21 3 N17 C20 C22 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 H23 N24 CONECT N24 2 C23 C25 CONECT C25 3 C20 N24 H25 CONECT C26 4 C18 1H26 2H26 3H26 CONECT O27 1 C2 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H13 1 C13 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H22 1 C22 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 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- HETNAM 2 CP9 BENZOTHIAZOL-2-ONE FORMUL CP9 C21 H16 N4 O1 S1 RESIDUE CPA 62 CONECT P 4 O1P O2P AO5' CO3' CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT CO5' 2CC5' CHO5 CONECT CC5' 4CO5' CC4' CH51 CH52 CONECT CC4' 4CC5' CC3' CO4' CH4' CONECT CO4' 2CC4' CC1' CONECT CC3' 4CC4' CC2' CO3' CH3' CONECT CO3' 2 P CC3' CONECT CC2' 4CC3' CC1' CH21 CH22 CONECT CC1' 4CO4' CC2' CN1 CH1' CONECT CN1 3CC1' CC2 CC6 CONECT CC2 3CN1 CN3 CO2 CONECT CN3 2 CC2 CC4 CONECT CC4 3CN3 CC5 CN4 CONECT CC5 3 CC4 CC6 CH5 CONECT CC6 3CN1 CC5 CH6 CONECT CO2 1 CC2 CONECT CN4 3 CC4 CH41 CH42 CONECT AO5' 2 P AC5' CONECT AC5' 4AO5' AC4' AH51 AH52 CONECT AC4' 4AC5' AO4' AC3' AH4' CONECT AO4' 2AC4' AC1' CONECT AC3' 4AC4' AO3' AC2' AH3' CONECT AO3' 2AC3' AHO3 CONECT AC2' 4AC3' AC1' AH21 AH22 CONECT AC1' 4AO4' AC2' AN9 AH1' CONECT AN9 3AC1' AC8 AC4 CONECT AC8 3AN9 AN7 AH8 CONECT AN7 2AC8 AC5 CONECT AC5 3AN7 AC6 AC4 CONECT AC6 3AC5 AN6 AN1 CONECT AN6 3AC6 AH61 AH62 CONECT AN1 2AC6 AC2 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN9 AC5 AN3 CONECT 2HOP 1 O2P CONECT CHO5 1CO5' CONECT CH51 1CC5' CONECT CH52 1CC5' CONECT CH4' 1CC4' CONECT CH3' 1CC3' CONECT CH21 1CC2' CONECT CH22 1CC2' CONECT CH1' 1CC1' CONECT CH41 1CN4 CONECT CH42 1CN4 CONECT CH5 1 CC5 CONECT CH6 1 CC6 CONECT AH51 1AC5' CONECT AH52 1AC5' CONECT AH4' 1AC4' CONECT AH3' 1AC3' CONECT AHO3 1AO3' CONECT AH21 1AC2' CONECT AH22 1AC2' CONECT AH1' 1AC1' CONECT AH8 1AC8 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH2 1AC2 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 1H1 2H1 3H1 CONECT N1 3 C1 C16 C12 CONECT C16 4 N1 C15 1H16 2H16 CONECT C15 4 C16 C14 1H15 2H15 CONECT C14 4 C15 C13 C8 1H14 CONECT C13 4 C14 C12 O3 1H13 CONECT C12 4 N1 C13 1H12 2H12 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 1H3 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 1H6 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 1H23 CONECT C24 3 C23 C25 1H24 CONECT C25 3 C24 C26 1H25 CONECT C26 3 C21 C25 1H26 CONECT O3 2 C13 HO3 CONECT 1H23 1 C23 CONECT 1H24 1 C24 CONECT 1H25 1 C25 CONECT 1H26 1 C26 CONECT 1H3 1 C3 CONECT HO5 1 O5 CONECT 1H6 1 C6 CONECT HO7 1 O7 CONECT 1H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT HO3 1 O3 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 END HET CPB 48 HETSYN CPB FLAVOPIRIDOL HETNAM CPB 2-(2-CHLORO-PHENYL)-5,7-DIHYDROXY-8-(3-HYDROXY-1- HETNAM 2 CPB METHYL-PIPERIDIN-4-YL)-4H-BENZOPYRAN-4-ONE FORMUL CPB C21 H20 N1 O5 CL1 RESIDUE CPC 20 CONECT N 3 CA CN HN CONECT CN 4 N 1HCN 2HCN 3HCN CONECT CA 4 N CB CG1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CA CB 1HG1 2HG1 CONECT CG2 4 CB 1HG2 2HG2 3HG2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN 1 N CONECT 1HCN 1 CN CONECT 2HCN 1 CN CONECT 3HCN 1 CN CONECT HB 1 CB CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 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 N1 C4 C5 H3 CONECT C4 4 C3 O2 1H4 2H4 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 P C13 1H12 2H12 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 N3 C20 O8 CONECT C20 4 C19 F1 F2 F3 CONECT C21 3 N4 N5 O7 CONECT C22 4 N5 C23 1H22 2H22 CONECT C23 4 C22 1H23 2H23 3H23 CONECT C24 4 N4 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 N6 1H26 2H26 CONECT C27 4 N6 1H27 2H27 3H27 CONECT C28 4 N6 1H28 2H28 3H28 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 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 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- HETNAM 2 CPD TRIFLUORO-ACETYLAMINO)-BENZYL]PHOSPHINIC ACID-2-(2,2- HETNAM 3 CPD DIHYDRO-ACETYLAMINO)-3-HYDROXY-1-(4-NITROPHENYL)- HETNAM 4 CPD PROPYL ESTER FORMUL CPD C28 H36 N6 O8 CL2 F3 P1 RESIDUE CPF 42 CONECT O2 2 HO2 C3 CONECT C3 3 O2 O1 C2 CONECT O1 1 C3 CONECT C2 3 C3 C1 C4 CONECT C1 3 C2 H1 N1 CONECT N1 3 C1 C10 C11 CONECT C10 3 N1 C9 C5 CONECT C9 3 C10 H9 C8 CONECT C8 3 C9 N2 C7 CONECT N2 3 C8 C17 C14 CONECT C17 4 N2 1H17 2H17 C16 CONECT C16 4 C17 1H16 2H16 N3 CONECT N3 3 C16 HN3 C15 CONECT C15 4 N3 1H15 2H15 C14 CONECT C14 4 N2 C15 1H14 2H14 CONECT C7 3 C8 F1 C6 CONECT F1 1 C7 CONECT C6 3 C7 H6 C5 CONECT C5 3 C10 C6 C4 CONECT C4 3 C2 C5 O3 CONECT O3 1 C4 CONECT C11 4 N1 H11 C12 C13 CONECT C12 4 C11 1H12 2H12 C13 CONECT C13 4 C11 C12 1H13 2H13 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H9 1 C9 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT HN3 1 N3 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H6 1 C6 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 END HET CPF 42 HETNAM CPF 1-CYCLOPROPYL-6-FLUORO-4-OXO-7-PIPERAZIN-1-YL-1,4- HETNAM 2 CPF DIHYDROQUINOLINE-3-CARBOXYLIC ACID FORMUL CPF C17 H18 N3 O3 F1 RESIDUE CPG 38 CONECT PA 4 O1A O2A O3A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOP CONECT O3A 2 PA 3HOP CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOP 1 O2A CONECT 3HOP 1 O3A CONECT 1H5* 1 C5* CONECT 2H5* 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 1HN2 1 N2 CONECT 2HN2 1 N2 END HET CPG 38 HETNAM CPG GUANOSINE-5'-PHOSPHATE FORMUL CPG C10 H14 N5 O8 P1 RESIDUE CPH 52 CONECT C1 3 C2 C9A O1 CONECT O1 2 C1 HO1 CONECT C9A 3 C1 C9 C4A CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 C4 C1* H3 CONECT C4 4 C3 C4A 1H4 2H4 CONECT C4A 3 C9A C4 C10 CONECT C10 4 C4A C5A 1H10 2H10 CONECT C5A 3 C10 C5 C8A CONECT C5 3 C5A C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 CC7 CONECT CC7 4 C7 1H7 2H7 3H7 CONECT C8 3 C7 C8A O8 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 C2* H1* O1* CONECT O1* 2 C1* CME CONECT CME 4 O1* H11 H12 H13 CONECT C2* 3 C1* C3* O2* CONECT O2* 1 C2* CONECT C3* 4 C2* C4* O3* H3* CONECT O3* 2 C3* HO3 CONECT C4* 4 C3* C5* O4* H4* CONECT O4* 2 C4* HO4 CONECT C5* 4 C4* 1H5 2H5 3H5 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 CC7 CONECT 2H7 1 CC7 CONECT 3H7 1 CC7 CONECT HO8 1 O8 CONECT H1* 1 C1* CONECT H11 1 CME CONECT H12 1 CME CONECT H13 1 CME CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT HO3 1 O3* CONECT HO4 1 O4* CONECT 1H5 1 C5* CONECT 2H5 1 C5* CONECT 3H5 1 C5* END HET CPH 52 HETNAM CPH 1,8-DIHYDROXY-7-METHYL-3-(1,3,4-TRIHYDROXY-2-OXO- HETNAM 2 CPH PENTYL)-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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 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 C26 O30 CONECT O30 1 C29 CONECT C26 4 C29 O25 C32 O27 CONECT O27 2 C26 C28 CONECT C28 4 O27 C23 1H28 2H28 CONECT C32 4 C26 1H32 2H32 3H32 CONECT O25 2 C26 C24 CONECT C24 4 O25 C23 1H24 2H24 CONECT C23 4 C28 C24 O22 H23 CONECT O22 2 C23 C20 CONECT C20 3 O22 N17 O21 CONECT O21 1 C20 CONECT N17 3 C20 C16 H17 CONECT C16 4 N17 C15 1H16 2H16 CONECT C15 4 C16 N14 1H15 2H15 CONECT N14 3 C15 C12 H14 CONECT C12 3 N14 O11 O13 CONECT O13 1 C12 CONECT O11 2 C12 C3 CONECT C3 4 O11 C4 C2 H3 CONECT C2 4 C3 O1 1H2 2H2 CONECT O1 2 C2 C6 CONECT C4 4 C3 O5 1H4 2H4 CONECT O5 2 C4 C6 CONECT C6 4 O1 O5 C10 C7 CONECT C10 4 C6 1H10 2H10 3H10 CONECT C7 3 C6 O8 O9 CONECT O8 2 C7 HO8 CONECT O9 1 C7 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H14 1 N14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 N17 CONECT H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H31 1 O31 CONECT HO8 1 O8 END HET CPJ 54 HETNAM CPJ BIS-1,2-{[(Z)-2-CARBOXY-2-METHYL-1,3-DIOXANE]-5- HETNAM 2 CPJ YLOXYCARBAMOYL}-ETHANE FORMUL CPJ C16 H24 N2 O12 RESIDUE CPK 58 CONECT O30 2 C29 H30 CONECT C29 3 O30 C26 O31 CONECT O31 1 C29 CONECT C26 4 C29 O25 C32 O27 CONECT O27 2 C26 C28 CONECT C28 4 O27 C23 1H28 2H28 CONECT C32 4 C26 1H32 2H32 3H32 CONECT O25 2 C26 C24 CONECT C24 4 O25 C23 1H24 2H24 CONECT C23 4 C28 C24 O22 H23 CONECT O22 2 C23 C20 CONECT C20 3 O22 N17 O21 CONECT O21 1 C20 CONECT N17 3 C20 C18 C16 CONECT C16 4 N17 C15 1H16 2H16 CONECT C15 4 C16 N14 1H15 2H15 CONECT C18 4 N17 C19 1H18 2H18 CONECT C19 4 C18 N14 1H19 2H19 CONECT N14 3 C15 C19 C12 CONECT C12 3 N14 O11 O13 CONECT O13 1 C12 CONECT O11 2 C12 C3 CONECT C3 4 O11 C4 C2 H3 CONECT C2 4 C3 O1 1H2 2H2 CONECT O1 2 C2 C6 CONECT C4 4 C3 O5 1H4 2H4 CONECT O5 2 C4 C6 CONECT C6 4 O1 O5 C10 C7 CONECT C10 4 C6 1H10 2H10 3H10 CONECT C7 3 C6 O8 O9 CONECT O8 1 C7 CONECT O9 2 C7 HO9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H30 1 O30 CONECT HO9 1 O9 END HET CPK 58 HETNAM CPK BIS-1,2-{[(Z)-2CARBOXY-2-METHYL-1,3-DIOXANE]-5- HETNAM 2 CPK YLOXYCARBONYL}-PIPERAZINE FORMUL CPK C18 H26 N2 O12 RESIDUE CPL 132 CONECT C1 4 C2 O3P 1HC1 2HC1 CONECT C2 4 C1 C3 O2 HC2 CONECT C3 4 C2 O3 1HC3 2HC3 CONECT C4 4 C5 O4P 1HC4 2HC4 CONECT C5 4 C4 N 1HC5 2HC5 CONECT C6 4 N 1HC6 2HC6 3HC6 CONECT C7 4 N 1HC7 2HC7 3HC7 CONECT C8 4 N 1HC8 2HC8 3HC8 CONECT C11 3 C12 O3 O11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 1H26 2H26 3H26 CONECT C31 3 C32 O2 O31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C33 C35 1H34 2H34 CONECT C35 4 C34 C36 1H35 2H35 CONECT C36 4 C35 C37 1H36 2H36 CONECT C37 4 C36 C38 1H37 2H37 CONECT C38 4 C37 C39 1H38 2H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 4 C40 C42 1H41 2H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 4 C43 C45 1H44 2H44 CONECT C45 4 C44 C46 1H45 2H45 CONECT C46 4 C45 C47 1H46 2H46 CONECT C47 4 C46 C48 1H47 2H47 CONECT C48 4 C47 1H48 2H48 3H48 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 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT HC2 1 C2 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 3HC6 1 C6 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 3HC7 1 C7 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 3HC8 1 C8 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 3H48 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 1HA1 2HA1 CONECT CA 4 CA1 C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB 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 1HM 2HM 3HM CONECT 1HA1 1 CA1 CONECT 2HA1 1 CA1 CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 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 1H8' 2H8' CONECT C7' 3 C8' N4' O7' CONECT O7' 1 C7' CONECT C5' 4 N4' C' 1H5' 2H5' 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' 1H3' 2H3' CONECT C2' 4 C3' N1' 1H2' 2H2' CONECT N1' 4 C2' 1H1' 2H1' 3H1' 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 1HN4 2HN4 CONECT 1H1' 1 N1' CONECT 2H1' 1 N1' CONECT 3H1' 1 N1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT HXT 1 OXT CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 1H8' 1 C8' CONECT 2H8' 1 C8' CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 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 1H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 N1 1H5 2H5 CONECT N1 3 C5 C6 O2 CONECT C6 3 N1 O3 C16 CONECT O1 1 C1 CONECT N2 3 C2 C7 1HN2 CONECT O2 2 N1 FE CONECT O3 2 C6 FE CONECT C7 3 N2 C8 O4 CONECT C8 4 C7 C9 N3 1H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 N4 1H11 2H11 CONECT O4 1 C7 CONECT N3 3 C1 C8 1HN3 CONECT C12 4 C13 1H12 2H12 3H12 CONECT C13 3 C12 C14 C16 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 O5 1H15 2H15 CONECT O5 2 C15 H05 CONECT C16 3 C6 C13 1H16 CONECT FE 6 O2 O3 O7 O8 O11 O12 CONECT N4 3 C11 C17 O7 CONECT C17 3 N4 C18 O8 CONECT C18 3 C17 C19 1H18 CONECT C19 3 C18 C20 C19* CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 O6 1H21 2H21 CONECT O6 2 C21 C23 CONECT O7 2FE N4 CONECT O8 2FE C17 CONECT C23 3 O6 C24 O10 CONECT C24 4 C23 C25 N6 1H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 N5 1H27 2H27 CONECT N5 3 C27 C28 O11 CONECT C28 3 N5 C29 O12 CONECT C29 3 C28 C30 2H29 CONECT C30 3 C29 C31 C33 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 4 C31 O9 1H32 2H32 CONECT O9 2 C32 H09 CONECT O10 1 C23 CONECT O11 2FE N5 CONECT O12 2FE C28 CONECT C33 4 C30 1H33 2H33 3H33 CONECT N6 3 C24 C34 1HN6 CONECT C34 3 N6 O13 C35 CONECT O13 1 C34 CONECT C35 4 C34 1H35 2H35 3H35 CONECT C19* 4 C19 1H19 2H19 3H19 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1HN2 1 N2 CONECT 1HN3 1 N3 CONECT 1H2 1 C2 CONECT 1H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H05 1 O5 CONECT 1H16 1 C16 CONECT 1H18 1 C18 CONECT 1H19 1C19* CONECT 2H19 1C19* CONECT 3H19 1C19* CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H24 1 C24 CONECT 1HN6 1 N6 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 2H29 1 C29 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H09 1 O9 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 END HET CPO 108 HETNAM CPO COPROGEN FORMUL CPO C35 H53 N6 O13 FE1 RESIDUE CPP 20 CONECT C1 3 C2 O1 H1 CONECT C2 4 C1 C3 C4' H2 CONECT C3 4 C2 1H3 2H3 3H3 CONECT C1' 4 C2' C3' C4' H1' CONECT C2' 4 C1' C3' 1H2' 2H2' CONECT C3' 4 C1' C2' 1H3' 2H3' CONECT C4' 4 C2 C1' 1H4' 2H4' CONECT O1 1 C1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H4' 1 C4' CONECT 2H4' 1 C4' END HET CPP 20 HETNAM CPP 2-CYCLOPROPYLMETHYLENEPROPANAL FORMUL CPP C7 H12 O1 RESIDUE CPQ 135 CONECT C1 4 C2 C12 1H1 2H1 CONECT C2 4 C1 C11 C15 C19 CONECT C3 4 C4 C19 1H3 2H3 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 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C5 C8 C20 H9 CONECT C10 4 C5 1H10 2H10 3H10 CONECT C11 4 C2 1H11 2H11 3H11 CONECT C12 4 C1 C13 1H12 2H12 CONECT C13 4 C12 C14 O2 H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C2 C14 C16 1H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 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 1H21 2H21 3H21 CONECT C22 4 C20 C23 1H22 2H22 CONECT C23 4 C22 C57 1H23 2H23 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 1H74 2H74 CONECT C75 4 C74 C76 1H75 2H75 CONECT C76 4 C75 N77 1H76 2H76 CONECT N77 3 C76 C78 1H77 CONECT C78 3 N77 C80 O79 CONECT C80 4 C78 O86 C81 1H80 CONECT O86 2 C80 1H86 CONECT C81 4 C80 O87 C82 1H81 CONECT O87 2 C81 1H87 CONECT C82 4 C81 O88 C83 1H82 CONECT O88 2 C82 1H88 CONECT C83 4 C82 O89 C84 1H83 CONECT O89 2 C83 1H89 CONECT C84 4 C83 O85 1H84 2H84 CONECT O85 2 C84 1H85 CONECT O79 1 C78 CONECT C68 4 N59 C69 1H68 2H68 CONECT C69 4 C68 C70 1H69 2H69 CONECT C70 4 C69 N71 1H70 2H70 CONECT N71 3 C70 C72 1H71 CONECT C72 3 N71 C90 O73 CONECT C90 4 C72 O96 C91 1H90 CONECT O96 2 C90 1H96 CONECT C91 4 C90 O97 C92 1H91 CONECT O97 2 C91 1H97 CONECT C92 4 C91 O98 C93 1H92 CONECT O98 2 C92 1H98 CONECT C93 4 C92 O99 C94 1H93 CONECT O99 2 C93 1H99 CONECT C94 4 C93 O95 1H94 2H94 CONECT O95 2 C94 1H95 CONECT O73 1 C72 CONECT O58 1 C57 CONECT HO2 1 O2 CONECT H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT HO4 1 O4 CONECT H4 1 C4 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H9 1 C9 CONECT H6 1 C6 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H68 1 C68 CONECT 2H68 1 C68 CONECT 1H69 1 C69 CONECT 2H69 1 C69 CONECT 1H70 1 C70 CONECT 2H70 1 C70 CONECT 1H71 1 N71 CONECT 1H96 1 O96 CONECT 1H97 1 O97 CONECT 1H98 1 O98 CONECT 1H93 1 C93 CONECT 1H94 1 C94 CONECT 2H94 1 C94 CONECT 1H99 1 O99 CONECT 1H95 1 O95 CONECT 1H74 1 C74 CONECT 2H74 1 C74 CONECT 1H75 1 C75 CONECT 2H75 1 C75 CONECT 1H76 1 C76 CONECT 2H76 1 C76 CONECT 1H77 1 N77 CONECT 1H86 1 O86 CONECT 1H87 1 O87 CONECT 1H88 1 O88 CONECT 1H89 1 O89 CONECT 1H84 1 C84 CONECT 2H84 1 C84 CONECT 1H85 1 O85 CONECT 1H80 1 C80 CONECT 1H81 1 C81 CONECT 1H82 1 C82 CONECT 1H83 1 C83 CONECT 1H91 1 C91 CONECT 1H92 1 C92 CONECT 1H90 1 C90 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 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 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 N4 O7 CL1 P1 1+ RESIDUE CPS 100 CONECT C1 4 C2 C12 1H1 2H1 CONECT C2 4 C1 C11 C15 C19 CONECT C3 4 C4 C19 1H3 2H3 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 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C5 C8 C20 H9 CONECT C10 4 C5 1H10 2H10 3H10 CONECT C11 4 C2 1H11 2H11 3H11 CONECT C12 4 C1 C13 1H12 2H12 CONECT C13 4 C12 C14 O2 H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C2 C14 C16 H15 CONECT C16 4 C15 C17 1H16 2H16 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 C22 C21 H20 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C22 4 C20 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 3 C23 N1 O1 CONECT C25 4 N1 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 N2 1H27 2H27 CONECT C28 4 N2 1H28 2H28 3H28 CONECT C29 4 N2 1H29 2H29 3H29 CONECT C30 4 N2 C31 1H30 2H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 4 C31 S 1H32 2H32 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 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- HETNAM 2 CPS PROPANESULFONATE FORMUL CPS C32 H58 N2 O7 S1 RESIDUE CPT 9 CONECT PT1 2 N1 N2 CONECT N1 4PT1 1H1 2H1 3H1 CONECT N2 4PT1 1H2 2H2 3H2 CONECT 1H1 1 N1 CONECT 2H1 1 N1 CONECT 3H1 1 N1 CONECT 1H2 1 N2 CONECT 2H2 1 N2 CONECT 3H2 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 H72 1 C7 CONECT H71 1 C7 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H92 1 C9 CONECT H91 1 C9 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 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 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 1HN 2HN CONECT CA 4 N CB CH HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG CE1 1HD1 2HD1 CONECT CD2 4 CG CE2 1HD2 2HD2 CONECT CE1 4 CD1 CZ 1HE1 2HE1 CONECT CE2 4 CD2 CZ 1HE2 2HE2 CONECT CZ 4 CE1 CE2 1HZ 2HZ CONECT CH 4 CA CB1 OH HH CONECT OH 2 CH HO CONECT CB1 4 CH CA* 1HB1 2HB1 CONECT CA* 4 CB1 C CB* HA* CONECT CB* 4 CA* CG1 CG2 HB* CONECT CG1 4 CB* 1HG1 2HG1 3HG1 CONECT CG2 4 CB* 1HG2 2HG2 3HG2 CONECT C 3 CA* O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 CG CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 1HE1 1 CE1 CONECT 2HE1 1 CE1 CONECT 1HE2 1 CE2 CONECT 2HE2 1 CE2 CONECT 1HZ 1 CZ CONECT 2HZ 1 CZ CONECT HH 1 CH CONECT HO 1 OH CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT HA* 1 CA* CONECT HB* 1 CB* CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 3HG1 1 CG1 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 1 CG2 CONECT HXT 1 OXT END HET CPV 48 HETNAM CPV 5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISOPROPYL-HEXANOIC HETNAM 2 CPV ACID FORMUL CPV C15 H29 N1 O3 RESIDUE CPW 30 CONECT C1 4 C9 1H1 2H1 N1 CONECT N1 3 C1 C2 C3 CONECT C2 3 N1 O1 N2 CONECT N2 3 C2 HN2 C5 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 1H6 2H6 C7 CONECT C7 4 C6 1H7 2H7 C8 CONECT C8 4 C4 C7 1H8 2H8 CONECT C9 4 C1 C10 H9 N3 CONECT C10 3 C9 O3 O4 CONECT O3 2 C10 HO3 CONECT O4 1 C10 CONECT N3 3 C9 1HN3 2HN3 CONECT HO3 1 O3 CONECT H9 1 C9 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT HN2 1 N2 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 END HET CPW 30 HETNAM CPW (S)-2-AMINO-3-(1,3,5,7-PENTAHYDRO-2,4-DIOXO- HETNAM 2 CPW CYCLOPENTA[E]PYRIMIDIN-1-YL) PROIONIC ACID FORMUL CPW C10 H13 N3 O4 RESIDUE CPX 70 CONECT O27 1 C26 CONECT C17 4 C16 C12 1H17 2H17 CONECT C16 4 C17 C12 1H16 2H16 CONECT C12 4 C17 C16 C10 H12 CONECT C26 3 O27 N3 N4 CONECT N4 3 C26 C29 HN4 CONECT C29 4 N4 C28 C30 H29 CONECT C30 4 C29 C32 1H30 2H30 CONECT C32 4 C30 C31 1H32 2H32 CONECT C31 4 C32 C28 1H31 2H31 CONECT C28 4 C29 C31 1H28 2H28 CONECT N3 3 C26 C13 HN3 CONECT C13 4 N3 C19 C14 H13 CONECT C19 4 C13 C22 C18 H19 CONECT C22 4 C19 1H22 2H22 3H22 CONECT C18 4 C19 1H18 2H18 3H18 CONECT C14 3 C13 O15 N2 CONECT O15 1 C14 CONECT N2 3 C14 C7 C6 CONECT C6 4 N2 C8 C25 H6 CONECT C8 4 C6 C9 N1 H8 CONECT C9 4 C8 C7 1H9 2H9 CONECT C7 4 N2 C9 1H7 2H7 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 1H23 2H23 CONECT C21 4 C23 C20 1H21 2H21 CONECT C20 4 C25 C21 1H20 2H20 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H13 1 C13 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT H29 1 C29 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H8 1 C8 CONECT HN1 1 N1 CONECT H12 1 C12 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H6 1 C6 CONECT H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 END HET CPX 70 HETNAM CPX N-[(2R,3S)-1-((2S)-2-{[(CYCLOPENTYLAMINO)CARBONYL] HETNAM 2 CPX AMINO}-3-METHYLBUTANOYL)-2-(1-FORMYL-1-CYCLOBUTYL) HETNAM 3 CPX PYRROLIDINYL]CYCLOPROPANECARBOXAMIDE FORMUL CPX C24 H38 N4 O4 RESIDUE CPY 43 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB CH HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG CE1 1HD1 2HD1 CONECT CD2 4 CG CE2 1HD2 2HD2 CONECT CE1 4 CD1 CZ 1HE1 2HE1 CONECT CE2 4 CD2 CZ 1HE2 2HE2 CONECT CZ 4 CE1 CE2 1HCZ 2HCZ CONECT CH 4 CA OH CM HH CONECT OH 2 CH HO CONECT CM 4 CH N1 1HM 2HM 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 CG CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 1HE1 1 CE1 CONECT 2HE1 1 CE1 CONECT 1HE2 1 CE2 CONECT 2HE2 1 CE2 CONECT 1HCZ 1 CZ CONECT 2HCZ 1 CZ CONECT HH 1 CH CONECT HO 1 OH CONECT 1HM 1 CM CONECT 2HM 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)- HETNAM 2 CPY ONE FORMUL CPY C15 H24 N2 O2 RESIDUE CPZ 19 CONECT C11 3 C6 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 CL C8 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 H8 1 C8 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H10 1 C10 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 N2 CL1 RESIDUE CQA 47 CONECT C1 3 C6 CL C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C7 C5 CONECT C5 3 C4 N1 C6 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 N2 C8 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 C15 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O CONECT C14 3 C13 C16 C15 CONECT C15 3 C10 C14 H15 CONECT O 2 C13 HO CONECT C16 4 C14 N3 1H16 2H16 CONECT N3 3 C16 C17 C19 CONECT C17 4 N3 C18 1H17 2H17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT C19 4 N3 C20 1H19 2H19 CONECT C20 4 C19 1H20 2H20 3H20 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H15 1 C15 CONECT HN2 1 N2 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HO 1 O END HET CQA 47 HETSYN CQA AMODIAQUINE, FLAVOQUINE HETNAM CQA 4-[(7-CHLOROQUINOLIN-4-YL)AMINO]-2-[(DIETHYLAMINO) HETNAM 2 CQA METHYL]PHENOL FORMUL CQA C20 H22 N3 O1 CL1 RESIDUE CQP 51 CONECT CL1 1 C2 CONECT C2 3CL1 C3 C30 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C29 C6 CONECT C6 4 C5 O7 1H6C 2H6C CONECT O7 2 C6 C8 CONECT C8 4 O7 C10 C31 H8 CONECT C10 4 C8 N10 1H10 2H10 CONECT N10 3 C10 C13 H10 CONECT C13 4 N10 C14 C31 H13 CONECT C14 4 C13 N15 1H14 2H14 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 1H31 2H31 CONECT C30 3 C2 C29 H30 CONECT H3 1 C3 CONECT H30 1 C30 CONECT H4 1 C4 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT H29 1 C29 CONECT H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT H10 1 N10 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 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 END HET CQP 51 HETNAM CQP (4R,2S)-5'-(4-(4-CHLOROBENZYLOXY)PYRROLIDIN-2- HETNAM 2 CQP YLMETHANESULFONYL)ISOQUINOLINE FORMUL CQP C21 H22 N3 O3 CL1 S1 RESIDUE CQR 33 CONECT N 3 CA1 1HN 2HN CONECT CA1 4 N C1 1HA1 2HA1 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 CA2 O2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C 1HA3 2HA3 CONECT CB2 3 CA2 CG2 HB2 CONECT CG2 3 CB2 CD2 CD1 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 1HN 1 N CONECT 2HN 1 N CONECT 1HA1 1 CA1 CONECT 2HA1 1 CA1 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 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT HXT 1 OXT END HET CQR 33 HETSYN CQR CHROMOPHORE (GLY-TYR-GLY) HETNAM CQR [(4Z)-2-(AMINOMETHYL)-4-(4-HYDROXYBENZYLIDENE)-5-OXO- HETNAM 2 CQR 4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID FORMUL CQR C13 H13 N3 O4 RESIDUE CR 1 CONECT CR 0 END HET CR 1 HETNAM CR CHROMIUM ION FORMUL CR CR1 3+ RESIDUE CR0 40 CONECT N1 3 CA1 1HN1 2HN1 CONECT CA1 4 N1 CB1 HA1 C1 CONECT CB1 4 CA1 OG1 HB1 CG1 CONECT CG1 4 CB1 1HG1 2HG1 3HG1 CONECT OG1 2 CB1 HG1 CONECT C1 4 CA1 OE1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 CA2 O2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 1HA3 2HA3 C3 CONECT C3 3 CA3 H3 O3 CONECT O3 1 C3 CONECT CB2 4 CA2 1HB2 2HB2 CG2 CONECT CG2 4 CB2 HG2 CD1 CD2 CONECT CD1 4 CG2 1HD1 2HD1 3HD1 CONECT CD2 4 CG2 1HD2 2HD2 3HD2 CONECT OE1 2 C1 HE1 CONECT HG1 1 OG1 CONECT HB1 1 CB1 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 3HG1 1 CG1 CONECT HA1 1 CA1 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HE1 1 OE1 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT H3 1 C3 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT HG2 1 CG2 CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 1 CD2 END HET CR0 40 HETSYN CR0 1-(2-ETHANONE)-2-HYDROXY-2-(1-AMINO-2-METHYL-2- HETSYN 2 CR0 ETHANOL)-4-(2-DIMETHYL)ETHANE-IMIDAZOLINE-5-ONE; HETSYN 3 CR0 CHROMOPHORE (THR-LEU-GLY) HETNAM CR0 [2-(1-AMINO-2-HYDROXYPROPYL)-2-HYDROXY-4-ISOBUTYL-5- HETNAM 2 CR0 OXO-2,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETALDEHYDE FORMUL CR0 C12 H21 N3 O4 RESIDUE CR1 31 CONECT C2 4 O2 C1 C3 1H2 CONECT O2 2 C2 H1O2 CONECT C4 4 C5 C3 O4 1H4 CONECT C5 4 C4 C6 O5 1H5 CONECT C6 4 C5 O6 1H6 2H6 CONECT C1 4 C2 O5 N2 1H1 CONECT C3 4 C2 C4 O3 1H3 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 1H8 2H8 3H8 CONECT O8 2 C7 C8 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H1 1 C1 CONECT H1N2 1 N2 CONECT H1O2 1 O2 CONECT 1H2 1 C2 CONECT 1H3 1 C3 CONECT H1O3 1 O3 CONECT 1H4 1 C4 CONECT H1O4 1 O4 CONECT 1H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H1O6 1 O6 END HET CR1 31 HETNAM CR1 1-DEOXY-1-METHOXYCARBAMIDO-BETA-D-GLUCOPYRANOSE FORMUL CR1 C8 H15 N1 O7 RESIDUE CR2 32 CONECT N1 3 CA1 1HN1 2HN1 CONECT CA1 4 N1 C1 HA1 HB1 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 CA2 O2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C3 1HA3 2HA3 CONECT C3 3 CA3 O3 HC3 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 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CA1 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT HC3 1 C3 CONECT HB2 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HH 1 OH END HET CR2 32 HETSYN CR2 CHROMOPHORE (GLY-TYR-GLY) HETNAM CR2 [2-(METHYLENEAMINE)-4-(4-HYDROXY-BENZYLIDINE) -5-OXO- HETNAM 2 CR2 4,5-DIHYDRO-IMIDAZOL-1-YL]-ACETALDEHYDE FORMUL CR2 C13 H13 N3 O3 RESIDUE CR3 46 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 HC2 C3 CONECT C3 3 C2 HC3 C4 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 HN3 C8 CONECT CN4 3 C5 HCN4 C8 CONECT C8 3 N3 CN4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' HC2' C3' CONECT C3' 3 C2' HC3' C4' CONECT C4' 3 C3' HC4' C5' CONECT C5' 3 C4' O5' C6' CONECT O5' 2 C5' C2'' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT C1'' 4C2'' C5'' H1A H1B CONECT C2'' 4 O5' C1'' C3'' H2A CONECT C3'' 4C2'' C4'' H3A H3B CONECT C4'' 4C3'' C5'' H4A H4B CONECT C5'' 4C1'' C4'' 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 H2A 1C2'' CONECT H3A 1C3'' CONECT H3B 1C3'' CONECT H4A 1C4'' CONECT H4B 1C4'' CONECT H5A 1C5'' CONECT H5B 1C5'' CONECT H1A 1C1'' CONECT H1B 1C1'' END HET CR3 46 HETSYN CR3 CRA_10433 HETNAM CR3 2-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-6- HETNAM 2 CR3 (CYCLOPENTYLOXY)BENZENOLATE FORMUL CR3 C20 H21 N3 O2 RESIDUE CR4 31 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 HC2 C3 CONECT C3 3 C2 HC3 C4 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 HN3 C8 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' HC2' C3' CONECT C3' 3 C2' HC3' C4' CONECT C4' 3 C3' HC4' C5' 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} HETNAM 2 CR4 BENZENOLATE FORMUL CR4 C14 H12 N4 O1 RESIDUE CR5 25 CONECT N 31HN 2HN CA1 CONECT CA1 4 N C1 1HA1 2HA1 CONECT C1 4 CA1 N3 N2 O4 CONECT N2 3 C1 HN2 CA2 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 1HA3 2HA3 C CONECT C 4 CA3 H3 O3 OXT CONECT O3 1 C CONECT O4 2 C1 HO4 CONECT O5 1 CA2 CONECT OXT 2 C HXT CONECT HO2 1 O2 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT H3 1 C CONECT HO4 1 O4 CONECT HN2 1 N2 CONECT 1HA1 1 CA1 CONECT 2HA1 1 CA1 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HXT 1 OXT END HET CR5 25 HETNAM CR5 (2R)-2-(AMINOMETHYL)-2,4-DIHYDROXY-5-OXO-3-(2- HETNAM 2 CR5 OXOETHYL)-2,5-DIHYDRO-1H-IMIDAZOL-3-IUM FORMUL CR5 C6 H11 N3 O5 RESIDUE CR6 34 CONECT N1 3 C9 H1N1 H2N1 CONECT C2 4 O2 C1 C3 1H2 CONECT O2 2 C2 H1O2 CONECT C4 4 C5 C3 O4 1H4 CONECT C5 4 C4 C6 O5 1H5 CONECT C6 4 C5 O6 1H6 2H6 CONECT C1 4 C2 O5 N2 C9 CONECT C3 4 C2 C4 O3 1H3 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 1H8 2H8 3H8 CONECT C9 3 N1 C1 O9 CONECT O9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT H1N1 1 N1 CONECT H2N1 1 N1 CONECT H1N2 1 N2 CONECT H1O2 1 O2 CONECT 1H2 1 C2 CONECT 1H3 1 C3 CONECT H1O3 1 O3 CONECT 1H4 1 C4 CONECT H1O4 1 O4 CONECT 1H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H1O6 1 O6 END HET CR6 34 HETNAM CR6 1-DEOXY-1-ACETYLAMINO-BETA-D-GLUCO-2- HETNAM 2 CR6 HEPTULOPYRANOSONAMIDE FORMUL CR6 C9 H16 N2 O7 RESIDUE CR7 47 CONECT N1 3 CA1 1HN1 2HN1 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 CG1 1HB1 2HB1 CONECT CG1 4 CB1 CD 1HG1 2HG1 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 CA2 O2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C3 1HA3 2HA3 CONECT C3 3 CA3 O1 O3 CONECT O3 1 C3 CONECT CB2 3 CA2 CG2 HB2 CONECT CG2 3 CB2 CD2 CD1 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 1HD 2HD CONECT CE 4 CD NZ 1HE 2HE CONECT NZ 3 CE 1HNZ 2HNZ CONECT O1 2 C3 HO1 CONECT 1HNZ 1 NZ CONECT 2HNZ 1 NZ CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT HA1 1 CA1 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 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 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT HO1 1 O1 END HET CR7 47 HETSYN CR7 CHROMOPHORE (LYS-TYR-GLY) HETNAM CR7 [(4Z)-2-[(1S)-1,5-DIAMINOPENTYL]-4-(4- HETNAM 2 CR7 HYDROXYBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1- HETNAM 3 CR7 YL]ACETIC ACID FORMUL CR7 C17 H22 N4 O4 RESIDUE CR8 42 CONECT C1 3 C2 O3 C4 CONECT C2 3 C1 C6 H2 CONECT C4 3 C1 H4 C5 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 H10 N22 CONECT O3 1 C1 CONECT N11 2 C10 C23 CONECT C12 3 C9 N13 O25 CONECT N13 3 C12 C17 C14 CONECT C14 3 N13 N15 C16 CONECT N15 2 C9 C14 CONECT C20 4 C16 1H20 2H20 C21 CONECT C21 3 C20 C23 N22 CONECT N22 3 C10 C21 H22 CONECT C23 3 N11 C21 H23 CONECT O25 1 C12 CONECT N 3 C16 1H 2H CONECT C16 4 C14 C20 N H16 CONECT C 3 O19 OXT C17 CONECT C17 4 N13 C 1H17 2H17 CONECT O19 2 C H19 CONECT OXT 1 C CONECT H19 1 O19 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H16 1 C16 CONECT 1H 1 N CONECT 2H 1 N CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H23 1 C23 CONECT H10 1 C10 CONECT H22 1 N22 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 END HET CR8 42 HETSYN CR8 CHROMOPHORE (HIS-TYR-GLY) HETNAM CR8 2-[1-AMINO-2-(1H-IMIDAZOL-5-YL)ETHYL]-1- HETNAM 2 CR8 (CARBOXYMETHYL)-4-[(4-OXOCYCLOHEXA-2,5-DIEN-1-YLIDENE) HETNAM 3 CR8 METHYL]-1H-IMIDAZOL-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 HC3 C4 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 HN3 C8 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' HC2' C3' CONECT C3' 3 C2' HC3' C4' CONECT C4' 3 C3' HC4' C5' CONECT C5' 3 C4' C6' O5' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT O5' 2 C5' C6'' CONECT C1'' 4C2'' C6'' C1A H1B CONECT C2'' 4C1'' C3'' H2A H2B CONECT C3'' 4C2'' C4'' H3A H3B CONECT C4'' 4C3'' C5'' H4A H4B CONECT C5'' 4C4'' C6'' H5A H5B CONECT C6'' 4 O5' C1'' C5'' H6'' CONECT C1A 4C1'' 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 H6'' 1C6'' CONECT H1AA 1 C1A CONECT H1AB 1 C1A CONECT H1AC 1 C1A CONECT H1B 1C1'' CONECT H2A 1C2'' CONECT H2B 1C2'' CONECT H3A 1C3'' CONECT H3B 1C3'' CONECT H4A 1C4'' CONECT H4B 1C4'' CONECT H5A 1C5'' CONECT H5B 1C5'' END HET CR9 51 HETSYN CR9 CRA_11092 HETNAM CR9 2-{5-[AMINO(IMINIO)METHYL]-6-FLUORO-1H-BENZIMIDAZOL-2- HETNAM 2 CR9 YL}-6-[(2-METHYLCYCLOHEXYL)OXY]BENZENOLATE FORMUL CR9 C21 H23 N4 O2 F1 RESIDUE CRA 35 CONECT N1 3 C9 H1N1 H2N1 CONECT C2 4 O2 C1 C3 1H2 CONECT O2 2 C2 H1O2 CONECT C4 4 C5 C3 O4 1H4 CONECT C5 4 C4 C6 O5 1H5 CONECT C6 4 C5 O6 1H6 2H6 CONECT C1 4 C2 O5 N2 C9 CONECT C3 4 C2 C4 O3 1H3 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 1H8 2H8 3H8 CONECT O8 2 C7 C8 CONECT C9 3 N1 C1 O9 CONECT O9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT H1N1 1 N1 CONECT H2N1 1 N1 CONECT H1N2 1 N2 CONECT H1O2 1 O2 CONECT 1H2 1 C2 CONECT 1H3 1 C3 CONECT H1O3 1 O3 CONECT 1H4 1 C4 CONECT H1O4 1 O4 CONECT 1H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H1O6 1 O6 END HET CRA 35 HETNAM CRA 1-DEOXY-1-METHOXYCARBAMIDO-BETA-D-GLUCO-2- HETNAM 2 CRA HEPTULOPYRANOSONAMIDE 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 1H3 2H3 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 1H7 2H7 CONECT C8 4 C2 C6 1H8 2H8 CONECT P1 4 C7 O91 O92 O93 CONECT O91 1 P1 CONECT O92 2 P1 2HOP CONECT O93 2 P1 3HOP CONECT HOB 1 O11 CONECT HO2 1 O2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 2HOP 1 O92 CONECT 3HOP 1 O93 END HET CRB 32 HETSYN CRB CARBAPHOSPHONATE HETNAM CRB [1R-(1ALPHA,3BETA,4ALPHA,5BETA)]-5-(PHOSPHONOMETHYL)- HETNAM 2 CRB 1,3,4-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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 1H10 2H10 3H10 CONECT HO1 1 O1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 END HET CRC 32 HETNAM CRC CAPRIC ACID FORMUL CRC C10 H20 O2 RESIDUE CRD 11 CONECT CC1 4 CC2 1HC1 2HC1 3HC1 CONECT CC2 3 CC1 CC3 HC2 CONECT CC3 3 CC2 CC4 HC3 CONECT CC4 3 CC3 OC1 HC4 CONECT OC1 1 CC4 CONECT 1HC1 1 CC1 CONECT 2HC1 1 CC1 CONECT 3HC1 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 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 1H4 2H4 3H4 CONECT C5 3 C3 C6 1H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 1H9 2H9 3H9 CONECT C10 3 C8 C11 H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C1 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 3 C13 1H15 2H15 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 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 1HN1 2HN1 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 CG1 OG1 HB1 CONECT CG1 4 CB1 1HG1 2HG1 3HG1 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 1HA3 2HA3 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 H3 1 C3 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT HA1 1 CA1 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 3HG1 1 CG1 CONECT HOG 1 OG1 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 CONECT HB1 1 CB1 END HET CRF 42 HETNAM CRF [2-(1-AMINO-2-HYDROXY-PROPYL)-4-(1H-INDOL-3- HETNAM 2 CRF YLMETHYLENE)-5-OXO-4,5-DIHYDRO-IMIDAZOL-1-YL]- HETNAM 3 CRF ACETALDEHYDE FORMUL CRF C17 H18 N4 O3 RESIDUE CRG 36 CONECT N1 3 CA1 1HN1 2HN1 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 CG1 OG1 HB1 CONECT CG1 4 CB1 1HG1 2HG1 3HG1 CONECT OG1 2 CB1 OHG1 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 1HA3 2HA3 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 HE1 1 CE1 CONECT HE2 1 NE2 CONECT HD2 1 CD2 CONECT HB2 1 CB2 CONECT HA1 1 CA1 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HB1 1 CB1 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 3HG1 1 CG1 CONECT OHG1 1 OG1 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT HO4 1 O4 END HET CRG 36 HETNAM CRG [2-(1-AMINO-2-HYDROXY-PROPYL)-4-(3H-IMIDAZOL-4- HETNAM 2 CRG YLMETHYLENE)-5-OXO-4,5-DIHYDRO-IMIDAZOL-1-YL]-ACETIC HETNAM 3 CRG ACID FORMUL CRG C12 H15 N5 O4 RESIDUE CRH 52 CONECT C1 3 C2 C13 O1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 C1* H3 CONECT C4 4 C3 C14 1H4 2H4 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 1H15 2H15 3H15 CONECT O1 1 C1 CONECT O8 2 C8 HO8 CONECT O9 2 C9 HO9 CONECT C1* 4 C3 C2* H1* O1* CONECT C2* 3 C1* O2* C3* CONECT C3* 4 C2* C4* O3* H3* CONECT C4* 4 C3* C4M O4* H4* CONECT C1M 4 O1* 1H1* 2H1* 3H1* CONECT C4M 4 C4* 1H4* 2H4* 3H4* CONECT O1* 2 C1* C1M CONECT O2* 1 C2* CONECT O3* 2 C3* HO3 CONECT O4* 2 C4* HO4 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H10 1 C10 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT HO8 1 O8 CONECT HO9 1 O9 CONECT H1* 1 C1* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT 1H1* 1 C1M CONECT 2H1* 1 C1M CONECT 3H1* 1 C1M CONECT 1H4* 1 C4M CONECT 2H4* 1 C4M CONECT 3H4* 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- HETNAM 2 CRH DIHYDROXYPENTYL)-8,9-DIHYROXY-7-METHYLANTHRACENE FORMUL CRH C21 H24 O7 RESIDUE CRI 54 CONECT N 3 HN OH C 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 H32 C33 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 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 H41 1 C38 CONECT H42 1 C39 CONECT H43 1 C35 CONECT H44 1 C36 CONECT H46 1 C45 CONECT H47 1 C45 CONECT H48 1 C45 CONECT HO1 1 OH END HET CRI 54 HETNAM CRI 5-(4-METHYL-BENZOYLAMINO)-BIPHENYL-3,4'-DICARBOXYLIC HETNAM 2 CRI ACID 3-DIMETHYLAMIDE-4'-HYDROXYAMIDE FORMUL CRI C24 H23 N3 O4 RESIDUE CRJ 55 CONECT C2 3 F7 C3 C1 CONECT C4 3 C3 C5 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 C13 C12 H11 CONECT C12 3 C11 O17 N16 CONECT C13 4 C11 S14 1H13 2H13 CONECT S14 4 C13 C15 O28 O27 CONECT C15 4 S14 C18 1H15 2H15 CONECT N16 3 C12 C24 HN16 CONECT O17 1 C12 CONECT C18 4 C15 C19 N22 H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 3 C20 N22 O23 CONECT N22 3 C18 C21 HN22 CONECT O23 1 C21 CONECT C24 4 N16 C32 C25 C26 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C24 C25 1H26 2H26 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 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT HN16 1 N16 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT HN22 1 N22 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 END HET CRJ 55 HETSYN CRJ N-(1-CYANO-CYCLOPROPYL)-3-(5-OXO-PYRROLIDIN-2- HETSYN 2 CRJ YLMETHANESULFONYL)-2-[2,2,2-TR IFLUORO-1-(4-FLUORO- HETSYN 3 CRJ PHENYL)-ETHYLAMINO]-PROPIONAMIDE HETNAM CRJ N-(1-CYANOCYCLOPROPYL)-3-({[(2S)-5-OXOPYRROLIDIN-2-YL] HETNAM 2 CRJ METHYL}SULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4- HETNAM 3 CRJ FLUOROPHENYL)ETHYL]-L-ALANINAMIDE FORMUL CRJ C20 H22 N4 O4 F4 S1 RESIDUE CRK 38 CONECT C1 3 CA1 N2 N3 CONECT C2 3 CA2 O2 N3 CONECT C3 3 CA3 O3 H3 CONECT CA1 3 C1 CB O1 CONECT CA2 3 C2 N2 CB2 CONECT CA3 4 C3 N3 1HA3 2HA3 CONECT CB 4 CA1 CG 1HB 2HB CONECT CB2 3 CA2 CG2 HB2 CONECT CD2 3 CE2 CG2 HD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CE 4 SD 1HE 2HE 3HE CONECT CE2 3 CD2 CZ HE2 CONECT CE1 3 CD1 CZ HE1 CONECT CG 4 CB SD 1HG 2HG 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 1HE 1 CE CONECT 2HE 1 CE CONECT 3HE 1 CE CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HB2 1 CB2 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT H3 1 C3 END HET CRK 38 HETNAM CRK 4-{(Z)-[2-[3-(METHYLSULFANYL)PROPANOYL]-5-OXO-1-(2- HETNAM 2 CRK OXOETHYL)-1,5-DIHYDRO-4H-IMIDAZOL-4-YLIDENE]METHYL} HETNAM 3 CRK BENZENOLATE FORMUL CRK C16 H15 N2 O4 S1 RESIDUE CRL 58 CONECT N1 3 HN1 C1 C6 CONECT C1 3 N1 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 C2 C5 CONECT C2 4 N2 1H2 2H2 C3 CONECT C3 4 C2 1H3 2H3 O2 CONECT O2 2 C3 C4 CONECT C4 4 O2 1H4 2H4 C5 CONECT C5 4 N2 C4 1H5 2H5 CONECT C6 4 N1 H6 C7 C14 CONECT C7 3 C6 O3 N3 CONECT O3 1 C7 CONECT N3 3 C7 HN3 C8 CONECT C8 4 N3 C9 C10 C13 CONECT C9 2 C8 N4 CONECT N4 1 C9 CONECT C10 4 C8 1H10 2H10 C11 CONECT C11 4 C10 1H11 2H11 S1 CONECT S1 4 C11 O4 O5 C12 CONECT O4 1 S1 CONECT O5 1 S1 CONECT C12 4 S1 1H12 2H12 C13 CONECT C13 4 C8 C12 1H13 2H13 CONECT C14 4 C6 1H14 2H14 SI1 CONECT SI1 4 C14 C15 C16 C17 CONECT C15 4SI1 1H15 2H15 3H15 CONECT C16 4SI1 1H16 2H16 3H16 CONECT C17 4SI1 1H17 2H17 3H17 CONECT HN1 1 N1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 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} HETNAM 3 CRL MORPHOLINE-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 1H17 2H17 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 1H25 2H25 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 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 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 H28 1 O28 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H1 1 N1 CONECT H3 1 N3 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H19 1 O19 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 O21 CONECT H22 1 C22 CONECT H23 1 O23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H26 1 O26 END HET CRM 45 HETSYN CRM CARBOXYETHYLLUMAZINE HETNAM CRM 3-[8-((2S,3S,4R)-2,3,4,5-TETRAHYDROXYPENTYL)-2,4,7- HETNAM 2 CRM TRIOXO-1,3,8-TRIHYDROPTERIDIN-6-YL]PROPANOIC ACID FORMUL CRM C14 H18 N4 O9 RESIDUE CRN 18 CONECT O9 2 HO9 C7 CONECT C7 3 O9 O8 C5 CONECT O8 1 C7 CONECT C5 4 C7 1H5 2H5 N1 CONECT N1 3 C5 C2 C4 CONECT C4 4 N1 1H4 2H4 3H4 CONECT C2 3 N1 N6 N3 CONECT N6 2 C2 HN6 CONECT N3 3 C2 1HN3 2HN3 CONECT HO9 1 O9 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT HN6 1 N6 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 END HET CRN 18 HETSYN CRN CREATINE HETNAM CRN N-[(E)-AMINO(IMINO)METHYL]-N-METHYLGLYCINE FORMUL CRN C4 H9 N3 O2 RESIDUE CRO 39 CONECT N1 3 CA1 1HN1 2HN1 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 CG1 OG1 HB1 CONECT CG1 4 CB1 1HG1 2HG1 3HG1 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 CA2 O2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C3 1HA3 2HA3 CONECT C3 3 CA3 O3 HC3 CONECT O3 1 C3 CONECT CB2 3 CA2 CG2 HB2 CONECT CG2 3 CB2 CD2 CD1 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 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 3HG1 1 CG1 CONECT HOG 1 OG1 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT HC3 1 C3 CONECT HB2 1 CB2 CONECT HD2 1 CD2 CONECT HD1 1 CD1 CONECT HE2 1 CE2 CONECT HE1 1 CE1 CONECT HH 1 OH END HET CRO 39 HETSYN CRO PEPTIDE DERIVED CHROMOPHORE HETNAM CRO [2-(1-AMINO-2-HYDROXY-PROPYL)-4-(4-HYDROXY- HETNAM 2 CRO BENZYLIDINE)-5-OXO-4,5-DIHYDRO-IMIDAZOL-1-YL]- HETNAM 3 CRO ACETALDEHYDE FORMUL CRO C15 H17 N3 O4 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' 3CL0 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' 1H8' 2H8' 3H8' 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 1H4 2H4 3H4 CONECT C5 4 C1 C6 1H5 2H5 CONECT C6 4 C5 1H6 2H6 3H6 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 1H8' 1 C8' CONECT 2H8' 1 C8' CONECT 3H8' 1 C8' CONECT HN 1 N CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 END HET CRP 38 HETSYN CRP CARPROPAMID HETNAM CRP ((1RS,3SR)-2,2-DICHLORO-N-[(R)-1-(4-CHLOROPHENYL) HETNAM 2 CRP ETHYL]-1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE FORMUL CRP C15 H18 N1 O1 CL3 RESIDUE CRQ 41 CONECT N 2 CA1 HN1 CONECT CA1 3 N CB1 C1 CONECT CB1 4 CA1 CG1 1HB1 2HB1 CONECT CG1 4 CB1 CD3 1HG1 2HG1 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 1HA3 2HA3 CONECT CB2 3 CA2 CG2 1HB 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 1HE1 2HE1 CONECT OXT 2 C HXT CONECT HH 1 OH CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT 1HB 1 CB2 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT HXT 1 OXT CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 1HE1 1 NE1 CONECT 2HE1 1 NE1 CONECT HN1 1 N END HET CRQ 41 HETSYN CRQ CHROMOPHORE (GLN-TYR-GLY) HETNAM CRQ [2-(3-CARBAMOYL-1-IMINO-PROPYL)-4-(4-HYDROXY- HETNAM 2 CRQ BENZYLIDENE)-5-OXO-4,5-DIHYDRO-IMIDAZOL-1-YL]-ACETIC HETNAM 3 CRQ ACID FORMUL CRQ C16 H16 N4 O5 RESIDUE CRS 16 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C7 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C3 1H7 2H7 3H7 CONECT O1 2 C1 HO1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 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 1H1M 2H1M 3H1M CONECT O1 2 C1M C1 CONECT C1 4 O1 C2 C3 C4 CONECT C2 4 C1 1H2 2H2 3H2 CONECT C3 4 C1 1H3 2H3 3H3 CONECT C4 4 C1 C5 1H4 2H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C9 CONECT C8 4 C7 1H8 2H8 3H8 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 1H13 2H13 3H13 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 1H18 2H18 3H18 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 1H24 2H24 3H24 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 1H29 2H29 3H29 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 1H34 2H34 3H34 CONECT C35 3 C33 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 4 C36 C38 1H37 2H37 CONECT C38 4 C37 C39 C40 O2 CONECT C39 4 C38 1H39 2H39 3H39 CONECT C40 4 C38 1H40 2H40 3H40 CONECT O2 2 C38 C2M CONECT C2M 4 O2 1H2M 2H2M 3H2M CONECT 1H1M 1 C1M CONECT 2H1M 1 C1M CONECT 3H1M 1 C1M CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 1 C40 CONECT 1H2M 1 C2M CONECT 2H2M 1 C2M CONECT 3H2M 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 CG1 OE2 CONECT OE2 2 CD3 1HE2 CONECT CG1 4 CD3 CB1 1HG1 2HG1 CONECT CB1 4 CG1 CA1 1HB1 2HB1 CONECT CA1 3 CB1 C1 N 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 N3 O2 CONECT O2 1 C2 CONECT N3 3 C1 C2 CA3 CONECT CA3 4 N3 C 1HA3 2HA3 CONECT C 3 CA3 OXT O CONECT O 1 C CONECT CB2 3 CA2 1HB CG2 CONECT CG2 3 CB2 CD2 CD1 CONECT CD1 3 CG2 CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG2 CE2 HD2 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT HN1 1 N CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 1HE2 1 OE2 CONECT 1HB 1 CB2 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HH 1 OH CONECT HE1 1 CE1 CONECT HD1 1 CD1 END HET CRU 40 HETSYN CRU CHROMOPHORE (GLU-TYR-GLY) HETNAM CRU 4-[(4Z)-1-(CARBOXYMETHYL)-4-(4-HYDROXYBENZYLIDENE)-5- HETNAM 2 CRU OXO-4,5-DIHYDRO-1H-IMIDAZOL-2-YL]-4-IMINOBUTANOIC ACID FORMUL CRU C16 H15 N3 O6 RESIDUE CRV 59 CONECT C1 4 F6 C2 F7 F5 CONECT C2 4 C1 C4 N3 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 O14 N13 CONECT C10 4 C8 S11 1H10 2H10 CONECT S11 4 C10 C12 O32 O33 CONECT C12 4 S11 C26 1H12 2H12 CONECT N13 3 C9 C15 HN13 CONECT O14 1 C9 CONECT C15 4 N13 C19 C18 C16 CONECT N17 3 C16 1H17 2H17 CONECT C18 4 C15 C19 1H18 2H18 CONECT C19 4 C15 C18 1H19 2H19 CONECT C20 3 C4 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 O25 C23 CONECT C23 3 C22 C24 H23 CONECT C24 3 C4 C23 H24 CONECT O25 2 C22 HO25 CONECT C26 3 C12 C31 C27 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 1H16 2H16 CONECT H2 1 C2 CONECT HN3 1 N3 CONECT H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT HN13 1 N13 CONECT 1H17 1 N17 CONECT 2H17 1 N17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 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 1H16 1 C16 CONECT 2H16 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- HETNAM 3 CRV ALANINAMIDE FORMUL CRV C22 H26 N3 O4 F3 S1 RESIDUE CRW 25 CONECT N1 3 CA1 1HN1 2HN1 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 1HB1 2HB1 3HB1 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 CA2 O2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C3 1HA3 2HA3 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT CB2 3 CA2 1HB2 2HB2 CONECT OXT 2 C3 HXT CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 3HB1 1 CB1 CONECT HA1 1 CA1 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 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- HETNAM 2 CRW IMIDAZOL-1-YL]ACETIC ACID FORMUL CRW C8 H11 N3 O3 RESIDUE CRX 28 CONECT N1 3 CA1 1HN1 2HN1 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 1HB1 2HB1 3HB1 CONECT C1 4 CA1 O1 N2 N3 CONECT N2 3 C1 CA2 HN2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 CA2 O2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C3 1HA3 2HA3 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT CB2 3 CA2 1HB2 2HB2 CONECT O1 2 C1 HO1 CONECT OXT 2 C3 HXT CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 3HB1 1 CB1 CONECT HA1 1 CA1 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT HXT 1 OXT END HET CRX 28 HETSYN CRX CHROMOPHORE (ALA-SER-GLY) HETNAM CRX [2-(1-AMINOETHYL)-2-HYDROXY-4-METHYLENE-5- HETNAM 2 CRX OXOIMIDAZOLIDIN-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 1H1 2H1 CONECT C2 4 O2 C1 C3 1H2 CONECT C3 4 O3 C2 1H3 2H3 CONECT HO1 1 O1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT HO2 1 O2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT HO3 1 O3 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 H19 C1 CONECT C1 3 O19 O18 C2 CONECT O18 1 C1 CONECT C2 4 C1 1H2 2H2 C3 CONECT C3 4 C2 1H3 2H3 C4 CONECT C4 4 C3 1H4 2H4 N5 CONECT N5 3 C4 C9 C6 CONECT C6 3 N5 C17 C7 CONECT C17 3 C6 C16 H17 CONECT C7 3 C6 C8 C14 CONECT C14 3 C7 H14 C15 CONECT C15 3 C14 H15 C16 CONECT C16 3 C17 C15 H16 CONECT C8 3 C7 C13 C9 CONECT C9 3 N5 C8 C10 CONECT C10 3 C9 H10 C11 CONECT C13 3 C8 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT H19 1 O19 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 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 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 CONECT CS 0 END HET CS 1 HETNAM CS CESIUM ION FORMUL CS CS1 1+ RESIDUE CS8 105 CONECT PO10 2 H10 PC10 CONECT PC10 4PO10 H1 PC9 PC11 CONECT PC9 3PC10 PO9 PN8 CONECT PO9 1PC9 CONECT PN8 3PC9 HN8 PC7 CONECT PC7 4PN8 1H7 2H7 PC6 CONECT PC6 4PC7 1H6 2H6 PC5 CONECT PC5 3PC6 PO5 PN4 CONECT PO5 1PC5 CONECT PN4 3PC5 HN4 PC3 CONECT PC3 4PN4 1H3 2H3 PC2 CONECT PC2 4PC3 1H2 2H2 PS1 CONECT PS1 2PC2 C1* CONECT C1* 3PS1 O1* C2* CONECT O1* 1 C1* CONECT C2* 4 C1* 1H2* 2H2* C3* CONECT C3* 2 C2* C4* CONECT C4* 4 C3* 1H4* 2H4* C5* CONECT C5* 4 C4* 1H5* 2H5* C6* CONECT C6* 4 C5* 1H6* 2H6* C7* CONECT C7* 4 C6* 1H7* 2H7* C8* CONECT C8* 4 C7* 1H8* 2H8* 3H8* CONECT PC11 4PC10 PC13 PC14 PC12 CONECT PC13 4PC11 1H13 2H13 3H13 CONECT PC14 4PC11 1H14 2H14 3H14 CONECT PC12 4PC11 1H12 2H12 AO6 CONECT AO6 2PC12 AP2 CONECT AP2 4AO6 AO4 AO5 AO3 CONECT AO4 1AP2 CONECT AO5 2AP2 HO5 CONECT AO3 2AP2 AP1 CONECT AP1 4AO3 AO1 AO2 AO5* CONECT AO1 1AP1 CONECT AO2 2AP1 HO2 CONECT AO5* 2AP1 AC5* CONECT AC5* 4AO5* 1H1 2H1 AC4* CONECT AC4* 4AC5* H4* AO4* AC3* CONECT AO4* 2AC4* AC1* CONECT AC1* 4AO4* H1* AN9 AC2* CONECT AN9 3AC1* AC8 AC4 CONECT AC8 3AN9 H8 AN7 CONECT AN7 2AC8 AC5 CONECT AC5 3AN7 AC6 AC4 CONECT AC6 3AC5 AN1 AN6 CONECT AN1 2AC6 AC2 CONECT AC2 3AN1 H2 AN3 CONECT AN3 2AC2 AC4 CONECT AC4 3AN9 AC5 AN3 CONECT AN6 3AC6 1HN6 2HN6 CONECT AC2* 4AC1* H2* AO2* AC3* CONECT AO2* 2AC2* H3 CONECT AC3* 4AC4* AC2* H3* AO3* CONECT AO3* 2AC3* AP3* CONECT AP3* 4AO3* AO7 AO8 AO9 CONECT AO7 1AP3* CONECT AO8 2AP3* HO8 CONECT AO9 2AP3* HO9 CONECT H10 1PO10 CONECT H1 1PC10 CONECT HN8 1PN8 CONECT 1H7 1PC7 CONECT 2H7 1PC7 CONECT 1H6 1PC6 CONECT 2H6 1PC6 CONECT HN4 1PN4 CONECT 1H3 1PC3 CONECT 2H3 1PC3 CONECT 1H2 1PC2 CONECT 2H2 1PC2 CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT 1H4* 1 C4* CONECT 2H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT 1H7* 1 C7* CONECT 2H7* 1 C7* CONECT 1H8* 1 C8* CONECT 2H8* 1 C8* CONECT 3H8* 1 C8* CONECT 1H13 1PC13 CONECT 2H13 1PC13 CONECT 3H13 1PC13 CONECT 1H14 1PC14 CONECT 2H14 1PC14 CONECT 3H14 1PC14 CONECT 1H12 1PC12 CONECT 2H12 1PC12 CONECT HO5 1AO5 CONECT HO2 1AO2 CONECT 1H1 1AC5* CONECT 2H1 1AC5* CONECT H4* 1AC4* CONECT H1* 1AC1* CONECT H8 1AC8 CONECT H2 1AC2 CONECT 1HN6 1AN6 CONECT 2HN6 1AN6 CONECT H2* 1AC2* CONECT H3 1AO2* CONECT H3* 1AC3* CONECT HO8 1AO8 CONECT HO9 1AO9 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 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA SG 1HB 2HB CONECT C 3 CA O OXT CONECT SG 2 CB C3 CONECT C3 4 SG C2 1H3 2H3 CONECT C2 3 C3 O4 C1 CONECT O4 1 C2 CONECT C1 4 C2 1H1 2H1 3H1 CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 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 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA SG 1HB 2HB 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 1H1 2H1 CONECT C3 3 C2 C4 C3' CONECT C3' 4 C3 1H3' 2H3' O1 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 H10 C11 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 1H13 2H13 C14 CONECT C14 4 C13 1H14 2H14 C15 CONECT C15 4 C14 1H15 2H15 C16 CONECT C16 4 C15 H16 C18 N17 CONECT N17 4 C16 1H17 2H17 3H17 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 1H20 2H20 3H20 CONECT H4A 1 O4A CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H1 1 C2 CONECT 2H1 1 C2 CONECT H10 1 N10 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H16 1 C16 CONECT H20 1 O20 CONECT 1H17 1 N17 CONECT 2H17 1 N17 CONECT 3H17 1 N17 CONECT H6 1 C6 CONECT H7 1 C7 END HET CSC 50 HETSYN CSC CEPHALOSPORIN C HETNAM CSC 4-(3-ACETOXYMETHYL-2-CARBOXY-8-OXO-5-THIA-1-AZA- HETNAM 2 CSC BICYCLO[4.2.0]OCT-2-EN-7-YLCARBAMOYL)-1-CARBOXY-BUTYL- HETNAM 3 CSC AMMONIUM FORMUL CSC C16 H22 N3 O8 S1 RESIDUE CSD 16 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA SG 1HB 2HB 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD2 1 OD2 CONECT HXT 1 OXT 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 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA SE 1HB 2HB CONECT SE 2 CB HE CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HE 1SE CONECT HXT 1 OXT END HET CSE 14 HETNAM CSE SELENOCYSTEINE FORMUL CSE C3 H7 N1 O2 SE1 RESIDUE CSF 72 CONECT C5A 4 C6A H5A N5A C4A CONECT C4A 4 C5A H4A O4A C3A CONECT C2A 4 C1A O6A C3A O1A CONECT O6A 2 C2A C6A CONECT C6A 4 C5A O6A H6A C7A CONECT C3A 4 C4A C2A H3A F3A CONECT O4A 2 C4A H4 CONECT N5A 3 C5A H3 C10 CONECT C7A 4 C6A H7A O7A C8A CONECT C8A 4 C7A H8A O8A C9A CONECT C9A 4 C8A 1H9A 2H9A O9A 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 C1* C6 C2 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* H3* O3* CONECT C2* 4 C3* C1* H2* O2* CONECT C1* 4 N1 C2* O4* H1* CONECT O4* 2 C1* C4* CONECT C4* 4 C3* O4* C5* H4* CONECT PA 4 O1A O2A O3A O5* CONECT O5* 2 PA C5* CONECT C5* 4 C4* O5* 1H5* 2H5* CONECT O3* 2 C3* H3T CONECT O2* 2 C2* H8 CONECT N4 3 C4 1H4 2H4 CONECT O2 1 C2 CONECT O3A 2 PA H5 CONECT C10 3 N5A O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT F3A 1 C3A CONECT HBA 1 OBA CONECT H6A 1 C6A CONECT H7A 1 C7A CONECT H1 1 O7A CONECT H8A 1 C8A CONECT H2 1 O8A CONECT 1H9A 1 C9A CONECT 2H9A 1 C9A CONECT H9A 1 O9A CONECT H5A 1 C5A CONECT H3 1 N5A CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H4A 1 C4A CONECT H4 1 O4A CONECT H3A 1 C3A CONECT H5 1 O3A CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H6 1 C6 CONECT H7 1 C5 CONECT 1H4 1 N4 CONECT 2H4 1 N4 CONECT H2* 1 C2* CONECT H8 1 O2* CONECT H3* 1 C3* CONECT H3T 1 O3* 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 N4 O16 F1 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 N3 O2 CONECT O2 1 C2 CONECT N3 3 C1 C2 CA3 CONECT CA3 4 N3 C3 1HA3 2HA3 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT OXT 2 C3 HXT CONECT CA1 4 C1 CB1 N1 HA1 CONECT N1 3 CA1 1HN1 2HN1 CONECT CB1 4 CA1 OG2 1HB1 2HB1 CONECT OG2 2 CB1 HOG CONECT CB2 4 CA2 CG 1HB2 2HB2 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 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT HXT 1 OXT CONECT HA1 1 CA1 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT HOG 1 OG2 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT HD2 1 CD2 CONECT HE2 1 NE2 CONECT HE1 1 CE1 END HET CSH 37 HETNAM CSH [2-(2-HYDROXY-1-METHYL-ETHYL)-4-(1H-IMIDAZOL-4- HETNAM 2 CSH YLMETHYL)-5-OXO-IMIDAZOLIDIN-1-YL]-ACETIC ACID FORMUL CSH C11 H17 N5 O4 RESIDUE CSI 24 CONECT NE 3 CD2 CD1 HNE CONECT CD2 3 NE NH NG2 CONECT CD1 4 NE CG1 1HCD 2HCD CONECT NH 2 CD2 HNH CONECT CB 4 CG1 NG2 CA HCB CONECT CG1 4 CD1 CB 1HCG 2HCG CONECT NG2 3 CD2 CB HNG CONECT N 3 CA 1HN 2HN CONECT CA 4 CB N C HCA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HXT 1 OXT CONECT HCA 1 CA CONECT HCB 1 CB CONECT HNG 1 NG2 CONECT HNH 1 NH CONECT HNE 1 NE CONECT 1HCD 1 CD1 CONECT 2HCD 1 CD1 CONECT 1HCG 1 CG1 CONECT 2HCG 1 CG1 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 O5* O2P O3P O1P CONECT O2P 2 P 2HOP CONECT O1P 1 P CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* O4* H4* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* C2* N1 H1* CONECT N1 3 C1* C6 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT N4 3 C4 1HN4 2HN4 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* 4SE2* 1HA* 2HA* 3HA* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H3T CONECT O3P 2 P 3HOP CONECT 1HA* 1 CA* CONECT 2HA* 1 CA* CONECT 3HA* 1 CA* CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT H1* 1 C1* CONECT H6 1 C6 CONECT H5 1 C5 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 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 21 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 2 N1 HO5 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 H6 1 C6 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO1 1 O1 CONECT HO5 1 O5 CONECT HO7 1 O7 END HET CSN 21 HETNAM CSN N,4-DIHYDROXY-N-OXO-3-(SULFOOXY)BENZENAMINIUM FORMUL CSN C6 H6 N1 O7 S1 1+ RESIDUE CSO 15 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA SG 1HB 2HB 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD 1 OD CONECT HXT 1 OXT END HET CSO 15 HETNAM CSO S-HYDROXYCYSTEINE FORMUL CSO C3 H7 N1 O3 S1 RESIDUE CSP 19 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA SG 1HB 2HB 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 PHO2 CONECT O3P 2 P PHO3 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HXT 1 OXT CONECT PHO2 1 O2P CONECT PHO3 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 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG 1HB 2HB CONECT SG 2 CB AS CONECT AS 4 SG O1 O2 O3 CONECT O1 2AS HO1 CONECT O2 2AS HO2 CONECT O3 1AS CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H 1 N CONECT HN2 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HA 1 CA END HET CSR 19 HETNAM CSR S-ARSONOCYSTEINE FORMUL CSR C3 H8 N1 O5 S1 AS1 RESIDUE CSS 15 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA SG 1HB 2HB 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 1H7 2H7 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 1H12 2H12 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C13 1H15 2H15 3H15 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 1H19 2H19 CONECT C20 4 C19 N5 1H20 2H20 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 1H25 2H25 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 1HN4 2HN4 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 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 1HN4 1 N4 CONECT 2HN4 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- HETNAM 2 CST TETRAHYDRO-PYRIMIDIN-4-YL)-1-ACETALDEHYDYL]-2-ISOBUTYL HETNAM 3 CST -GLYCYL]PHENYLALANINE FORMUL CST C31 H41 N7 O7 RESIDUE CSU 18 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA SG 1HB 2HB 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD2 1 OD2 CONECT HXT 1 OXT END HET CSU 18 HETNAM CSU CYSTEINE-S-SULFONIC ACID FORMUL CSU C3 H7 N1 O5 S2 RESIDUE CSW 16 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA SG 1HB 2HB CONECT SG 4 CB OD1 OD2 HS CONECT C 3 CA O OXT CONECT O 1 C CONECT OD1 1 SG CONECT OD2 1 SG CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HS 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 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA SG 1HB 2HB CONECT SG 3 CB OD HS CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT OD 1 SG CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HS 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 N3 O2 CONECT O2 1 C2 CONECT N3 3 C1 C2 CA3 CONECT CA3 4 N3 C3 1HA3 2HA3 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT OXT 2 C3 HXT CONECT CA1 4 C1 CB1 N1 HA1 CONECT N1 3 CA1 1HN1 2HN1 CONECT CB1 4 CA1 OG2 1HB1 2HB1 CONECT OG2 2 CB1 HOG CONECT CB2 4 CA2 CG 1HB2 2HB2 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 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT HXT 1 OXT CONECT HA1 1 CA1 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT HOG 1 OG2 CONECT 1HB2 1 CB2 CONECT 2HB2 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- HETNAM 2 CSY OXO-IMIDAZOLIDIN-1-YL]-ACETIC ACID FORMUL CSY C14 H19 N3 O5 RESIDUE CSZ 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 1HB 2HB CONECT SG 2 CB SE CONECT SE 1 SG CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HXT 1 OXT END HET CSZ 14 HETNAM CSZ S-SELANYL CYSTEINE FORMUL CSZ C3 H6 N1 O2 S1 SE1 RESIDUE CT0 29 CONECT O 1 C1 CONECT C1 3 O N2 C6 CONECT N2 3 C1 HN2 C3 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 HN7 C8 CONECT C8 4 N7 H8 C10 C9 CONECT C9 4 C8 C12 1H9 2H9 CONECT C10 4 C8 1H10 2H10 C11 CONECT C11 4 C10 1H11 2H11 C12 CONECT C12 4 C9 C11 1H12 2H12 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H9 1 C9 CONECT 2H9 1 C9 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 1H1 2H1 3H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT O7 1 C6 CONECT N8 3 HN8 C9 C5 CONECT C9 3 N8 O10 O11 CONECT O10 1 C9 CONECT O11 2 C9 C12 CONECT C12 4 O11 H12 C13 C20 CONECT C13 4 C12 1H13 2H13 C14 CONECT C14 3 C13 C19 C15 CONECT C15 3 C14 H15 C16 CONECT C16 3 C15 H16 C17 CONECT C17 3 C16 H17 C18 CONECT C18 3 C17 H18 C19 CONECT C19 3 C14 C18 H19 CONECT C20 4 C12 H20 C21 C22 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C22 4 C20 1H22 2H22 3H22 CONECT C6 3 O7 C5 H6 CONECT C5 4 C4 N8 C6 H5 CONECT HN8 1 N8 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 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 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 END HET CT1 49 HETNAM CT1 (1R)-2-METHYL-1-(PHENYLMETHYL)PROPYL[(1S)-1- HETNAM 2 CT1 FORMYLPENTYL]CARBAMATE FORMUL CT1 C18 H27 N1 O3 RESIDUE CT2 50 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 N8 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 C20 C23 C13 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 3 C13 C19 C15 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 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C12 C22 1H23 2H23 CONECT C6 3 C5 O7 H6 CONECT O7 1 C6 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 END HET CT2 50 HETNAM CT2 1-(PHENYLMETHYL)CYCLOPENTYL[(1S)-1-FORMYLPENTYL] HETNAM 2 CT2 CARBAMATE 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 1H6A 2H6A CONECT O1X 2 C1A H1X CONECT O2A 2 C2A 2HOA CONECT O3A 2 C3A 3HOA CONECT O4A 2 C4A C1B CONECT O5A 2 C1A C5A CONECT O6A 2 C6A 6HOA 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 1H6B 2H6B CONECT O2B 2 C2B 2HOB CONECT O3B 2 C3B 3HOB CONECT O4B 2 C4B C1C CONECT O5B 2 C1B C5B CONECT O6B 2 C6B 6HOB 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 1H6C 2H6C CONECT O2C 2 C2C 2HOC CONECT O3C 2 C3C 3HOC CONECT O4C 2 C4C 4HOC CONECT O5C 2 C1C C5C CONECT O6C 2 C6C 6HOC CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT 1H6A 1 C6A CONECT 2H6A 1 C6A CONECT H1X 1 O1X CONECT 2HOA 1 O2A CONECT 3HOA 1 O3A CONECT 6HOA 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT 1H6B 1 C6B CONECT 2H6B 1 C6B CONECT 2HOB 1 O2B CONECT 3HOB 1 O3B CONECT 6HOB 1 O6B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT 1H6C 1 C6C CONECT 2H6C 1 C6C CONECT 2HOC 1 O2C CONECT 3HOC 1 O3C CONECT 4HOC 1 O4C CONECT 6HOC 1 O6C END HET CT3 66 HETNAM CT3 CELLOTRIOSE FORMUL CT3 C18 H32 O16 RESIDUE CT5 46 CONECT C15 3 C8 C12 H15 CONECT C12 3 C15 C16 O17 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 C2 C1 CONECT C1 3 C4 C7 N5 CONECT C7 4 C1 1H7C 2H7C 3H7C CONECT N5 2 C1 N3 CONECT C2 3 C4 C6 N3 CONECT N3 3 N5 C2 H3 CONECT C6 3 C2 C9 C10 CONECT C10 3 C6 C14 H10 CONECT C14 3 C10 C13 C26 CONECT C26 4 C14 C27 1H26 2H26 CONECT C27 4 C26 1H27 2H27 3H27 CONECT C13 3 C14 C11 O25 CONECT C17 4 O17 C18 1H17 2H17 CONECT O25 2 C13 H25 CONECT C11 3 C13 C9 H11 CONECT C18 4 O18 C17 1H18 2H18 CONECT C9 3 C6 C11 O24 CONECT O24 2 C9 H24 CONECT H24 1 O24 CONECT H11 1 C11 CONECT H25 1 O25 CONECT H10 1 C10 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT H3 1 N3 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 3H7C 1 C7 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H22 1 C22 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 END HET CT5 46 HETNAM CT5 4-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-METHYL-1H- HETNAM 2 CT5 PYRAZOL-5-YL]-6-ETHYLBENZENE-1,3-DIOL FORMUL CT5 C20 H20 N2 O4 RESIDUE CT6 39 CONECT BR1 1 C1 CONECT C1 3BR1 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 1H13 2H13 CONECT C14 3 C13 C15 C18 CONECT C15 3 C14 H15 C16 CONECT C16 3 C15 H16 N5 CONECT N5 2 C16 C17 CONECT C17 3 N5 H17 C18 CONECT C18 3 C14 C17 H18 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT HA 1 N4 CONECT H3 1 N3 CONECT H12 1 C12 CONECT H11 1 C11 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H17 1 C17 END HET CT6 39 HETNAM CT6 (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N- HETNAM 2 CT6 (PYRIDIN-4-YLMETHYL)-1,5-DIHYDROPYRAZOLO[1,5-A] HETNAM 3 CT6 PYRIMIDIN-7-AMINE FORMUL CT6 C18 H15 N5 BR1 RESIDUE CT7 32 CONECT O3 1 S1 CONECT S1 4 O3 C16 O2 C20 CONECT O2 1 S1 CONECT C16 3 S1 C17 C15 CONECT C15 3 C16 H15 C14 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 HN5 C9 CONECT C9 3 N5 C8 N2 CONECT N2 3 C9 N3 C10 CONECT C10 3 N2 N1 C12 CONECT N1 2 C10 C7 CONECT C11 3 C12 H11 N3 CONECT N3 2 N2 C11 CONECT C8 3 C9 H8 C7 CONECT C7 3 N1 C8 CL1 CONECT CL1 1 C7 CONECT C12 3 C10 C11 H12 CONECT C20 4 S1 1H20 2H20 3H20 CONECT HN5 1 N5 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H14 1 C14 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H11 1 C11 END HET CT7 32 HETNAM CT7 (5-CHLOROPYRAZOLO[1,5-A]PYRIMIDIN-7-YL)-(4- HETNAM 2 CT7 METHANESULFONYLPHENYL)AMINE FORMUL CT7 C13 H11 N4 O2 CL1 S1 RESIDUE CT8 38 CONECT BR1 1 C1 CONECT C1 3BR1 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 1H13 2H13 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 H6 1 C6 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT HA 1 N4 CONECT H3 1 N3 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H17 1 C17 END HET CT8 38 HETSYN CT8 TRIAZOLOPYRIMIDINE HETNAM CT8 (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N- HETNAM 2 CT8 (PYRIDIN-4-YLMETHYL)-1,5-DIHYDRO[1,2,4]TRIAZOLO[1,5-A] HETNAM 3 CT8 PYRIMIDIN-7-AMINE FORMUL CT8 C17 H14 N6 BR1 RESIDUE CT9 66 CONECT N8 3 C4 1HN8 2HN8 CONECT C61 4 N6 1H61 2H61 3H61 CONECT S1 4 C16 O2 O3 N6 CONECT N6 3 C61 S1 C62 CONECT C62 4 N6 1H62 2H62 3H62 CONECT O2 1 S1 CONECT C4 4 N8 C3 C5 H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C1 1H6 2H6 CONECT C3 4 C4 C2 1H3 2H3 CONECT C2 4 C3 C1 1H2 2H2 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 1H21 2H21 3H21 CONECT C22 4 C20 1H22 2H22 3H22 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 C14 C18 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 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT H20 1 C20 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT H12 1 C12 CONECT H8 1 C8 CONECT HN7 1 N7 CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT 1HN8 1 N8 CONECT 2HN8 1 N8 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HN5 1 N5 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT 1H61 1 C61 CONECT 2H61 1 C61 CONECT 3H61 1 C61 CONECT 1H62 1 C62 CONECT 2H62 1 C62 CONECT 3H62 1 C62 END HET CT9 66 HETNAM CT9 4-[5-(TRANS-4-AMINOCYCLOHEXYLAMINO)-3- HETNAM 2 CT9 ISOPROPYLPYRAZOLO[1,5-A]PYRIMIDIN-7-YLAMINO]-N,N- HETNAM 3 CT9 DIMETHYLBENZENESULFONAMIDE 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 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 N18 1H17 2H17 CONECT N18 3 C14 C17 C19 CONECT C19 3 N18 C20 O50 CONECT C20 4 C19 C21 N51 H20 CONECT C21 4 C20 N22 1H21 2H21 CONECT N22 3 C1 C21 H22 CONECT O23 1 C1 CONECT C24 4 C4 C25 1H24 2H24 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 1H33 2H33 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 1H42 2H42 CONECT C43 4 C42 C44 1H43 2H43 CONECT C44 4 C43 N45 1H44 2H44 CONECT N45 3 C44 C46 H45 CONECT C46 3 N45 N47 N48 CONECT N47 3 C46 1H47 2H47 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 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H22 1 N22 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 O31 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT H45 1 N45 CONECT 1H47 1 N47 CONECT 2H47 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 1H3 2H3 CONECT N4 3 C3 C5 H4 CONECT C5 3 N4 O6 C7 CONECT O6 1 C5 CONECT C7 4 C5 C8 1H7 2H7 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 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 N4 CONECT 1H7 1 C7 CONECT 2H7 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 N1 O3 B1 S1 RESIDUE CTC 56 CONECT C1 3 C2 C4B O1 CONECT O1 1 C1 CONECT C2 3 C1 C3 C2' CONECT C2' 3 C2 O2' N2' CONECT O2' 1 C2' CONECT N2' 3 C2' 1HN2 2HN2 CONECT C3 3 C2 C4 O3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 N4 C4A H4 CONECT N4 3 C4 C4' C4" CONECT C4' 4 N4 1H4' 2H4' 3H4' CONECT C4" 4 N4 1H4" 2H4" 3H4" CONECT C4A 4 C4 C5 C4B H4A CONECT C5 4 C4A C5A 1H5 2H5 CONECT C5A 4 C5 C6 C5B H5A CONECT C6 4 C5A C6A C6' O6 CONECT O6 2 C6 HO6 CONECT C6' 4 C6 1H6' 2H6' 3H6' CONECT C6A 3 C6 C7 C6B CONECT C7 3 C6A C8 CL7 CONECT CL7 1 C7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C6B O10 CONECT O10 2 C10 HO1 CONECT C6B 3 C6A C10 C11 CONECT C11 3 C6B C5B O11 CONECT O11 1 C11 CONECT C5B 3 C5A C11 C12 CONECT C12 3 C5B C4B O12 CONECT O12 2 C12 HO2 CONECT C4B 4 C1 C4A C12 O4B CONECT O4B 2 C4B HO4 CONECT 1HN2 1 N2' CONECT 2HN2 1 N2' CONECT HO3 1 O3 CONECT H4 1 C4 CONECT 1H4' 1 C4' CONECT 2H4' 1 C4' CONECT 3H4' 1 C4' CONECT 1H4" 1 C4" CONECT 2H4" 1 C4" CONECT 3H4" 1 C4" CONECT H4A 1 C4A CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H5A 1 C5A CONECT HO6 1 O6 CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 3H6' 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 N2 O8 CL1 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 1HN4 2HN4 CONECT C1* 4 N1 C2* O4* H1* CONECT C2* 4 C1* C3* O2* 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* 1H5* 2H5* CONECT O5* 2 C5* *HO5 CONECT H3 1 C3 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 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 1H5* 1 C5* CONECT 2H5* 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 CA OXT CONECT OXT 1 C CONECT CA 4 C N CB HA CONECT N 3 CA 1HN 2HN CONECT CB 4 CA CG 1HB 2HB 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 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HH2 1 CH2 CONECT HZ3 1 CZ3 CONECT HE3 1 CE3 CONECT HO 1 O END HET CTE 27 HETNAM CTE 7-CHLOROTRYPTOPHAN FORMUL CTE C11 H11 N2 O2 CL1 RESIDUE CTH 17 CONECT N 3 CA 1HN 2HN 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 1HG2 2HG2 CONECT CL2 1 CG2 CONECT OG1 2 CB HO1 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT HO1 1 OG1 CONECT HXT 1 OXT END HET CTH 17 HETNAM CTH 4-CHLOROTHREONINE FORMUL CTH C4 H8 N1 O3 CL1 RESIDUE CTL 25 CONECT C1 4 O11 H1 C6 C2 CONECT C2 4 C1 C3 H2 N12 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 3 C4 C10 C6 CONECT C10 3 C5 C9 H10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 H7 C8 CONECT C8 3 C7 H8 C9 CONECT C9 3 C10 C8 H9 CONECT O11 2 C1 H11 CONECT N12 3 C2 1H12 2H12 CONECT H11 1 O11 CONECT H1 1 C1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H2 1 C2 CONECT 1H12 1 N12 CONECT 2H12 1 N12 END HET CTL 25 HETSYN CTL CIS-(1R,2S)-1-HYDROXY-2-AMINO-1,2,3,4 HETSYN 2 CTL TETRAHYDRONAPHTHALENE, 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 H5* C5* CONECT C5* 4 O5* 1H5* 2H5* C4* CONECT C4* 4 C5* H4* O4* C3* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* H1* N1 C2* CONECT N1 3 C1* C6 C2 CONECT C6 3 N1 H6 C5 CONECT C5 3 C6 H5 C4 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 1HN4 2HN4 CONECT C2* 4 C1* H2* O2* C3* CONECT O2* 2 C2* H1 CONECT C3* 4 C4* C2* H3* O3* CONECT O3* 2 C3* H2 CONECT H5* 1 O5* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H6 1 C6 CONECT H5 1 C5 CONECT 1HN4 1 N4 CONECT 2HN4 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 1H81 2H81 3H81 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 1H61 2H61 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 1H82 2H82 3H82 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 1H62 2H62 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 1H83 2H83 3H83 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 1H63 2H63 CONECT O63 2 C63 HO3 CONECT H11 1 C11 CONECT H21 1 C21 CONECT HNL 1 N21 CONECT 1H81 1 C81 CONECT 2H81 1 C81 CONECT 3H81 1 C81 CONECT H31 1 C31 CONECT HOV 1 O31 CONECT H41 1 C41 CONECT HO4 1 O41 CONECT H51 1 C51 CONECT 1H61 1 C61 CONECT 2H61 1 C61 CONECT HO6 1 O61 CONECT H12 1 C12 CONECT H22 1 C22 CONECT HNM 1 N22 CONECT 1H82 1 C82 CONECT 2H82 1 C82 CONECT 3H82 1 C82 CONECT H32 1 C32 CONECT HOW 1 O32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT 1H62 1 C62 CONECT 2H62 1 C62 CONECT HO2 1 O62 CONECT H13 1 C13 CONECT HOD 1 O13 CONECT H23 1 C23 CONECT HNN 1 N23 CONECT 1H83 1 C83 CONECT 2H83 1 C83 CONECT 3H83 1 C83 CONECT H33 1 C33 CONECT HOX 1 O33 CONECT H43 1 C43 CONECT H53 1 C53 CONECT 1H63 1 C63 CONECT 2H63 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 1HN4 2HN4 CONECT C1* 4 N1 C2* O4* H1* CONECT C2* 4 C1* C3* O2* 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* 1H5* 2H5* CONECT O5* 2 C5* PA CONECT PA 4 O5* O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG 2HOG CONECT O3G 2 PG 3HOG CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 2HOG 1 O2G CONECT 3HOG 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 O4B 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 1H6A 2H6A CONECT O2A 2 C2A AHO2 CONECT O3A 2 C3A AHO3 CONECT O4A 2 C4A AHO4 CONECT O5A 2 C1A C5A CONECT O6A 2 C6A AHO6 CONECT C1B 4 C2B O4C 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 1H6B 2H6B CONECT O2B 2 C2B BHO2 CONECT O3B 2 C3B BHO3 CONECT O4B 2 C1A C4B CONECT O5B 2 C1B C5B CONECT O6B 2 C6B BHO6 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 1H6C 2H6C CONECT O1C 2 C1C CHO1 CONECT O2C 2 C2C CHO2 CONECT O3C 2 C3C CHO3 CONECT O4C 2 C1B C4C CONECT O5C 2 C1C C5C CONECT O6C 2 C6C CHO6 CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT 1H6A 1 C6A CONECT 2H6A 1 C6A CONECT AHO2 1 O2A CONECT AHO3 1 O3A CONECT AHO4 1 O4A CONECT AHO6 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT 1H6B 1 C6B CONECT 2H6B 1 C6B CONECT BHO2 1 O2B CONECT BHO3 1 O3B CONECT BHO6 1 O6B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT 1H6C 1 C6C CONECT 2H6C 1 C6C CONECT CHO1 1 O1C CONECT CHO2 1 O2C CONECT CHO3 1 O3C CONECT CHO6 1 O6C END HET CTR 66 HETNAM CTR CELLOTRIOSE FORMUL CTR C18 H32 O16 RESIDUE CTS 28 CONECT C1 4 C2 N 1H1 2H1 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 1H7 2H7 CONECT C8 4 N C7 1H8 2H8 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H1 1 C1 CONECT 2H1 1 C1 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 1H6A 2H6A CONECT O1X 2 C1A H1X CONECT O1Y 2 C1A H1Y CONECT O2A 2 C2A 2HOA CONECT O3A 2 C3A 3HOA CONECT O4A 2 C4A C1B CONECT O5A 2 C1A C5A CONECT O6A 2 C6A 6HOA 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 1H6B 2H6B CONECT O2B 2 C2B 2HOB CONECT O3B 2 C3B 3HOB CONECT O4B 2 C4B C1C CONECT O5B 2 C1B C5B CONECT O6B 2 C6B 6HOB 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 1H6C 2H6C CONECT O2C 2 C2C 2HOC CONECT O3C 2 C3C 3HOC CONECT O4C 2 C4C C1D CONECT O5C 2 C1C C5C CONECT O6C 2 C6C 6HOC 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 1H6D 2H6D CONECT O2D 2 C2D 2HOD CONECT O3D 2 C3D 3HOD CONECT O4D 2 C4D 4HOD CONECT O5D 2 C1D C5D CONECT O6D 2 C6D 6HOD CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT 1H6A 1 C6A CONECT 2H6A 1 C6A CONECT H1X 1 O1X CONECT H1Y 1 O1Y CONECT 2HOA 1 O2A CONECT 3HOA 1 O3A CONECT 6HOA 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT 1H6B 1 C6B CONECT 2H6B 1 C6B CONECT 2HOB 1 O2B CONECT 3HOB 1 O3B CONECT 6HOB 1 O6B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT 1H6C 1 C6C CONECT 2H6C 1 C6C CONECT 2HOC 1 O2C CONECT 3HOC 1 O3C CONECT 6HOC 1 O6C CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT H5D 1 C5D CONECT 1H6D 1 C6D CONECT 2H6D 1 C6D CONECT 2HOD 1 O2D CONECT 3HOD 1 O3D CONECT 4HOD 1 O4D CONECT 6HOD 1 O6D END HET CTT 88 HETNAM CTT CELLOTETRAOSE FORMUL CTT C24 H42 O22 RESIDUE CTX 57 CONECT CA 4 CB 1HA 2HA 3HA CONECT CB 4 CA C20 1HB 2HB CONECT OL 2 C1 CA1 CONECT CA1 4 OL CB1 1HA1 2HA1 CONECT CB1 4 CA1 NI 1HB1 2HB1 CONECT C1 3 OL C6 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C4 3 C3 C5 C7 CONECT C7 3 C4 C20 C8 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 C19 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C20 C19 CONECT C19 3 C14 C18 H19 CONECT C20 3 CB C7 C18 CONECT NI 3 CB1 C21 C22 CONECT C21 4 NI 1H21 2H21 3H21 CONECT C22 4 NI 1H22 2H22 3H22 CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 3HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT H19 1 C19 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1HA1 1 CA1 CONECT 2HA1 1 CA1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT H2 1 C2 CONECT H3 1 C3 END HET CTX 57 HETSYN CTX TRANS FORM OF TAMOXIFEN HETNAM CTX (Z)-2-[4-(1,2)-DIPHENYL-1-BUTENYL)-PHENOXY]-N,N- HETNAM 2 CTX DIMETHYLETHANAMINE 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 1H7 2H7 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 1H34 2H34 3H34 CONECT C33 4 C8 1H33 2H33 3H33 CONECT C35 4 C12 1H35 2H35 3H35 CONECT O12 2 C11 HO12 CONECT O13 2 C12 HO13 CONECT C36 4 C13 C37 1H36 2H36 CONECT C30 4 C2 1H30 2H30 3H30 CONECT C32 4 C6 1H32 2H32 3H32 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 1H25 2H25 CONECT C26 4 C25 O9 C27 H26 CONECT O9 2 C22 C26 CONECT N1 3 C24 C28 C29 CONECT C27 4 C26 1H27 2H27 3H27 CONECT O8 2 C23 HO8 CONECT C28 4 N1 1H28 2H28 3H28 CONECT C14 4 O3 C15 O4 H14 CONECT C15 4 C14 C16 1H15 2H15 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 1H20 2H20 3H20 CONECT C29 4 N1 1H29 2H29 3H29 CONECT C21 4 C18 1H21 2H21 3H21 CONECT C37 4 C36 1H37 2H37 3H37 CONECT C31 4 C4 1H31 2H31 3H31 CONECT C19 4 C16 1H19 2H19 3H19 CONECT C38 4 O10 1H38 2H38 3H38 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 1 C38 CONECT HO6 1 O6 CONECT HO8 1 O8 CONECT HO12 1 O12 CONECT HO13 1 O13 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 1H10 2H10 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 1H26 2H26 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 H13 1 C13 CONECT H17 1 O17 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H16 1 C16 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H33 1 O33 CONECT H5 1 C5 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H25 1 O25 CONECT H23 1 C23 CONECT H24 1 C24 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H28 1 C28 END HET CTZ 54 HETSYN CTZ 8-BENZYL-2-HYDROXY-2-(4-HYDROXY-BENZYL)-6-(4-HYDROXY- HETSYN 2 CTZ PHENYL)-2H-IMIDAZO[1,2-A]PYRAZIN-3-ONE HETNAM CTZ C2-HYDROXY-COELENTERAZINE FORMUL CTZ C26 H21 N3 O4 RESIDUE CU 1 CONECT CU 0 END HET CU 1 HETNAM CU COPPER (II) ION FORMUL CU CU1 2+ RESIDUE CU1 1 CONECT CU 0 END HET CU1 1 HETNAM CU1 COPPER (I) ION FORMUL CU1 CU1 1+ RESIDUE CUA 2 CONECT CU1 1CU2 CONECT CU2 1CU1 END HET CUA 2 HETNAM CUA DINUCLEAR COPPER ION FORMUL CUA CU2 3+ RESIDUE CUB 20 CONECT C3Z 4 C2Z C4Z 1H3 2H3 CONECT C2Z 4 C3Z C1Z 1H2 2H2 CONECT C1Z 4 C2Z NZ 1H1 2H1 CONECT NZ 3 C1Z CU CZ CONECT CU 1 NZ CONECT MO 4 OM2 OM1 S CZ CONECT S 2MO CZ CONECT CZ 4 NZ MO S OM2 CONECT OM2 2MO CZ CONECT C4Z 4 C3Z 1H4 2H4 3H4 CONECT OM1 1MO CONECT 1H1 1 C1Z CONECT 2H1 1 C1Z CONECT 1H2 1 C2Z CONECT 2H2 1 C2Z CONECT 1H3 1 C3Z CONECT 2H3 1 C3Z CONECT 1H4 1 C4Z CONECT 2H4 1 C4Z CONECT 3H4 1 C4Z END HET CUB 20 HETNAM CUB CU(I)-S-MO(IV)(=O)O-NBIC CLUSTER FORMUL CUB C5 H9 N1 O2 S1 CU1 MO1 4+ RESIDUE CUC 25 CONECT N 3 CA H HN2 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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C1 C5 1H6 2H6 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT H7 1 C CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 END HET CUC 25 HETNAM CUC CYCLOHEXYLGLYCYL FORMUL CUC C8 H15 N1 O1 RESIDUE CUL 3 CONECT CU 2CL1 CL2 CONECT CL1 1CU CONECT CL2 1CU END HET CUL 3 HETNAM CUL COPPER (II) CHLORIDE FORMUL CUL CL2 CU1 RESIDUE CUM 6 CONECT CU 1 S CONECT S 2CU MO CONECT MO 3 S OM2 OM1 CONECT OM2 2MO HO2 CONECT OM1 1MO CONECT HO2 1 OM2 END HET CUM 6 HETNAM CUM CU(I)-S-MO(VI)(=O)OH CLUSTER FORMUL CUM H1 O2 S1 CU1 MO1 5+ RESIDUE CUN 6 CONECT CU 1 S CONECT S 2CU MO CONECT MO 3 S OM2 OM1 CONECT OM2 2MO HO2 CONECT OM1 1MO CONECT HO2 1 OM2 END HET CUN 6 HETNAM CUN CU(I)-S-MO(IV)(=O)OH CLUSTER FORMUL CUN H1 O2 S1 CU1 MO1 3+ RESIDUE CUO 4 CONECT CU1 2 O1 O2 CONECT CU2 2 O1 O2 CONECT O1 3CU1 CU2 O2 CONECT O2 3CU1 CU2 O1 END HET CUO 4 HETSYN CUO CU-O2-CU LINKAGE HETNAM CUO CU2-O2 CLUSTER FORMUL CUO O2 CU2 2+ RESIDUE CUZ 5 CONECT CU1 3CU4 CU3 S1 CONECT CU2 3CU4 CU3 S1 CONECT CU3 4CU1 CU2 CU4 S1 CONECT CU4 4CU1 CU2 CU3 S1 CONECT S1 4CU1 CU2 CU3 CU4 END HET CUZ 5 HETNAM CUZ (MU-4-SULFIDO)-TETRA-NUCLEAR COPPER ION FORMUL CUZ CU4 S1 5+ RESIDUE CVB 23 CONECT B 3 OB1 OB2 CP1 CONECT OB1 2 B 1HO1 CONECT OB2 2 B 1HO2 CONECT CP1 3 B CP2 CP6 CONECT CP2 3 CP1 CP3 1HC2 CONECT CP3 3 CP2 CP4 1HC3 CONECT CP4 3 CP3 CX1 CP5 CONECT CX1 3 CP4 CX2 1HX1 CONECT CX2 3 CX1 CX3 1HX2 CONECT CX3 3 CX2 OX1 OX2 CONECT OX1 2 CX3 1H1 CONECT OX2 1 CX3 CONECT CP5 3 CP4 CP6 1HC5 CONECT CP6 3 CP1 CP5 1HC6 CONECT 1HO1 1 OB1 CONECT 1HO2 1 OB2 CONECT 1HC2 1 CP2 CONECT 1HC6 1 CP6 CONECT 1HC5 1 CP5 CONECT 1HC3 1 CP3 CONECT 1HX1 1 CX1 CONECT 1HX2 1 CX2 CONECT 1H1 1 OX1 END HET CVB 23 HETNAM CVB 4-(CARBOXYVIN-2-YL)PHENYLBORONIC ACID FORMUL CVB C9 H9 O4 B1 RESIDUE CVI 58 CONECT C1 3 C2 C8 C14 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 1H3 CONECT C4 3 C3 C5 1H4 CONECT C5 3 C4 C6 N1 CONECT C6 3 C5 C7 1H6 CONECT C7 3 C2 C6 1H7 CONECT C8 3 C1 C9 C13 CONECT C9 3 C8 C10 1H9 CONECT C10 3 C9 C11 1H10 CONECT C11 3 C10 C12 N2 CONECT C12 3 C11 C13 1H12 CONECT C13 3 C8 C12 1H13 CONECT C14 3 C1 C15 C19 CONECT C15 3 C14 C16 1H15 CONECT C16 3 C15 C17 1H16 CONECT C17 3 C16 C18 N3 CONECT C18 3 C17 C19 1H18 CONECT C19 3 C14 C18 1H19 CONECT C20 4 N1 1H20 2H20 3H20 CONECT C21 4 N1 1H21 2H21 3H21 CONECT C22 4 N2 1H22 2H22 3H22 CONECT C23 4 N2 1H23 2H23 3H23 CONECT C24 4 N3 1H24 2H24 3H24 CONECT C25 4 N3 1H25 2H25 3H25 CONECT N1 3 C5 C20 C21 CONECT N2 3 C11 C22 C23 CONECT N3 3 C17 C24 C25 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H6 1 C6 CONECT 1H7 1 C7 CONECT 1H4 1 C4 CONECT 1H3 1 C3 CONECT 1H9 1 C9 CONECT 1H10 1 C10 CONECT 1H13 1 C13 CONECT 1H12 1 C12 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H19 1 C19 CONECT 1H18 1 C18 CONECT 1H15 1 C15 CONECT 1H16 1 C16 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 END HET CVI 58 HETNAM CVI CRYSTAL VIOLET FORMUL CVI C25 H30 N3 1+ RESIDUE CWR 20 CONECT C1 4 N2 N3 1H1 2H1 CONECT N2 2 C1 CA2 CONECT N3 3 C1 CA3 C2 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C3 1HA3 2HA3 CONECT C3 4 CA3 O3 1H3 2H3 CONECT O3 2 C3 HO3 CONECT CB2 4 CA2 1HB2 2HB2 3HB2 CONECT HO3 1 O3 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 3HB2 1 CB2 END HET CWR 20 HETSYN CWR (ALA-SER-GLY) CHROMOPHORE HETNAM CWR 3-(2-HYDROXYETHYL)-5-METHYL-2,3-DIHYDRO-4H-IMIDAZOL-4- HETNAM 2 CWR ONE FORMUL CWR C6 H10 N2 O2 RESIDUE CX6 31 CONECT O1 2 C1 C7 CONECT O2 1 C5 CONECT N1 3 C5 C4 C1 CONECT C1 4 O1 N1 C2 H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 N1 C3 1H4 2H4 CONECT C5 3 O2 N1 C6 CONECT C6 3 C5 C11 C7 CONECT C7 3 O1 C6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 O3 C10 CONECT C10 3 C9 O4 C11 CONECT C11 3 C6 C10 H11 CONECT O3 2 C9 C13 CONECT O4 2 C10 C12 CONECT C12 4 O4 C13 1H12 2H12 CONECT C13 4 O3 C12 1H13 2H13 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H1 1 C1 CONECT H8 1 C8 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H11 1 C11 END HET CX6 31 HETNAM CX6 2,3,6A,7,8,9-HEXAHYDRO-11H-[1,4]DIOXINO[2,3-G] HETNAM 2 CX6 PYRROLO[2,1-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 1H12 2H12 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 1H19 2H19 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 1H12 1 C12 CONECT 2H12 1 C12 CONECT HC13 1 C13 CONECT HO15 1 O15 CONECT HN17 1 N17 CONECT 1H19 1 N19 CONECT 2H19 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 1H18 2H18 3H18 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 1H7 2H7 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 1H1 2H1 CONECT N19 2 C14 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H10 1 N10 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT HB1 1 OB1 CONECT HB2 1 OB2 CONECT H15 1 C15 CONECT 1H1 1 N18 CONECT 2H1 1 N18 END HET CXB 28 HETNAM CXB [(2-AMINO-ALPHA-METHOXYIMINO-4-THIAZOLYLACETYL)AMINO] HETNAM 2 CXB METHYLBORONIC ACID FORMUL CXB C7 H11 N4 O4 B1 S1 RESIDUE CXE 68 CONECT C1 4 C2 1H01 2H01 3H01 CONECT C2 4 C1 C3 1H02 2H02 CONECT C3 4 C2 C4 1H03 2H03 CONECT C4 4 C3 C5 1H04 2H04 CONECT C5 4 C4 C6 1H05 2H05 CONECT C6 4 C5 C7 1H06 2H06 CONECT C7 4 C6 C8 1H07 2H07 CONECT C8 4 C7 C9 1H08 2H08 CONECT C9 4 C8 C10 1H09 2H09 CONECT C10 4 C9 O11 1H10 2H10 CONECT O11 2 C10 C12 CONECT C12 4 O11 C13 1H12 2H12 CONECT C13 4 C12 O14 1H13 2H13 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 1H15 2H15 CONECT C16 4 C15 O17 1H16 2H16 CONECT O17 2 C16 C18 CONECT C18 4 O17 C19 1H18 2H18 CONECT C19 4 C18 O20 1H19 2H19 CONECT O20 2 C19 C21 CONECT C21 4 O20 C22 1H21 2H21 CONECT C22 4 C21 O23 1H22 2H22 CONECT O23 2 C22 C24 CONECT C24 4 O23 C25 1H24 2H24 CONECT C25 4 C24 O26 1H25 2H25 CONECT O26 2 C25 H26 CONECT H26 1 O26 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H09 1 C9 CONECT 2H09 1 C9 CONECT 1H08 1 C8 CONECT 2H08 1 C8 CONECT 1H07 1 C7 CONECT 2H07 1 C7 CONECT 1H06 1 C6 CONECT 2H06 1 C6 CONECT 1H05 1 C5 CONECT 2H05 1 C5 CONECT 1H04 1 C4 CONECT 2H04 1 C4 CONECT 1H03 1 C3 CONECT 2H03 1 C3 CONECT 1H02 1 C2 CONECT 2H02 1 C2 CONECT 1H01 1 C1 CONECT 2H01 1 C1 CONECT 3H01 1 C1 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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C1 C5 1H6 2H6 CONECT N8 3 C1 C7 HN8 CONECT C7 3 N8 O9 H7 CONECT O9 1 C7 CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 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 C6 C2 O H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C1 C5 1H6 2H6 CONECT O 2 C1 HO CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 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 HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB SD 1HG 2HG CONECT SD 2 CG CE CONECT CE 4 SD 1HE 2HE 3HE CONECT C 3 CA O OXT CONECT O 1 C CONECT CN 3 N O1 O2 CONECT O1 1 CN CONECT O2 2 CN HO2 CONECT OXT 2 C HXT CONECT HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 3HE 1 CE CONECT HO2 1 O2 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 1H51 2H51 3H51 CONECT C52 4 C5 1H52 2H52 3H52 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 1H27 2H27 3H27 CONECT C28 3 C26 C29 C33 CONECT C29 3 C28 C30 CL 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 HN2 1 N2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H81 1 O81 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 3H51 1 C51 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT 3H52 1 C52 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 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 N3 O5 CL1 S1 RESIDUE CXP 27 CONECT C1 4 C2 C6 C7 H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C1 C5 1H6 2H6 CONECT C7 4 C1 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 3 C8 O1 O2 CONECT O1 2 C9 HO1 CONECT O2 1 C9 CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 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 RO5* CONECT O3A 2 PB PA CONECT O1B 2 PB H1B CONECT RO5* 2 PB RC5* CONECT RC5* 4RO5* RC4* 1H1 2H1 CONECT RC4* 4RC5* RC3* H4* RO4* CONECT RC3* 4RC4* RC2* H3* RO3* CONECT RO3* 2RC3* H2 CONECT RC2* 4RC3* RO2* H1 RC1* CONECT RO2* 2RC2* H2* CONECT RO4* 2RC4* RC1* CONECT RC1* 4RC2* RO4* H1* N1 CONECT N1 3RC1* C2 C6 CONECT C6 3 N1 C5 N6 CONECT N6 2 C6 HN6 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 H8 N9 CONECT C2 3 N1 H3 N3 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 N9 CONECT N9 3 C8 C4 C1* CONECT C1* 4 N9 H4 O4* C2* CONECT O4* 2 C1* C4* CONECT C2* 4 C1* C3* H9 O2* CONECT O2* 2 C2* H10 CONECT C3* 4 C2* C4* H6 O3* CONECT O3* 2 C3* H7 CONECT C4* 4 O4* C3* H5 C5* CONECT C5* 4 C4* 1H5* 2H5* O5* CONECT O5* 2 C5* PA CONECT PA 4 O3A O5* O2A O1A CONECT O2A 1 PA CONECT O1A 2 PA H1A CONECT H2* 1RO2* CONECT H1 1RC2* CONECT H3* 1RC3* CONECT H2 1RO3* CONECT H4* 1RC4* CONECT H1* 1RC1* CONECT H3 1 C2 CONECT H8 1 C8 CONECT H4 1 C1* CONECT H5 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H1A 1 O1A CONECT H1B 1 O1B CONECT 1H1 1RC5* CONECT 2H1 1RC5* CONECT H6 1 C3* CONECT H7 1 O3* CONECT H9 1 C2* CONECT H10 1 O2* CONECT HN6 1 N6 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 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 N 1H3 2H3 CONECT N 3 C3 C4 HN CONECT C4 4 N C5 C9 H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C4 C8 1H9 2H9 CONECT HO3 1 O3 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT HN 1 N CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 END HET CXS 33 HETNAM CXS 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID FORMUL CXS C9 H19 N1 O3 S1 RESIDUE CXT 98 CONECT C1 4 H1 C2 O1 O2 CONECT C2 4 C1 H2 C3 O3 CONECT C3 4 C2 H3 C4 O4 CONECT C4 4 C3 H4 C5 O5 CONECT C5 4 C4 H5 C6 O1 CONECT C6 4 C5 1H6 2H6 O12 CONECT C7 3 C8 O3 O13 CONECT C8 4 C7 1H8C 2H8C C9 CONECT C9 4 C8 H9 C10 C11 CONECT C10 4 C9 1H10 2H10 3H10 CONECT C11 4 C9 1H11 2H11 3H11 CONECT O1 2 C1 C5 CONECT O2 2 C1 C22 CONECT O3 3 C2 C7 HA 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 1H12 CONECT C21 4 C30 1H21 2H21 C22 CONECT C22 4 O2 C21 H22 C23 CONECT C23 4 C22 1H23 2H23 C24 CONECT C24 4 C23 C37 C38 C25 CONECT C25 4 C24 C26 C30 H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 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 1H31 2H31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C32 C34 C36 H33 CONECT C34 4 C28 C33 1H34 2H34 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 1H39 2H39 3H39 CONECT C40 3 C36 1H40 2H40 CONECT O21 2 C35 H21 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H22 1 C22 CONECT H6 1 O6 CONECT H10 1 O10 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H29 1 C29 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT H35 1 C35 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H33 1 C33 CONECT H21 1 O21 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT HB 1 O22 CONECT H24 1 O24 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H12 1 O12 END HET CXT 98 HETNAM CXT CARBOXYATRACTYLOSIDE FORMUL CXT C31 H47 O18 S2 RESIDUE CXY 57 CONECT O1B 1 PB CONECT PB 4 O1B O3A O2B O1' CONECT O2B 2 PB H2B CONECT O1' 2 PB C1' CONECT O3A 2 PB PA CONECT PA 4 O3A O5* O2A O1A CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* C1* O2* H2* CONECT O2* 2 C2* H7 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 N4 N3 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT N4 3 C4 1HN4 2HN4 CONECT O2 1 C2 CONECT C1' 4 O1' O5' C2' 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' 1H5' 2H5' CONECT O2' 2 C2' H3 CONECT O3' 2 C3' H2 CONECT O4' 2 C4' H1 CONECT O5' 2 C1' C5' CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H1A 1 O1A CONECT H2B 1 O2B CONECT H1' 1 C1' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H4' 1 C4' CONECT H1 1 O4' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H2' 1 C2' CONECT H3 1 O2' CONECT H3* 1 C3* CONECT H4 1 O3* CONECT H2* 1 C2* CONECT H7 1 O2* END HET CXY 57 HETNAM CXY CYTIDINE-5'-DIPHOSPHO-BETA-D-XYLOSE FORMUL CXY C14 H23 N3 O15 P2 RESIDUE CY1 24 CONECT N 3 CA H HN1 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB CD CONECT CD 4 SG NE HD1 HD2 CONECT NE 3 CD CZ HE1 CONECT CZ 3 NE OAC CM CONECT OAC 1 CZ CONECT CM 4 CZ 1HM 2HM 3HM CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H 1 N CONECT HN1 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 NE CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM END HET CY1 24 HETNAM CY1 ACETAMIDOMETHYLCYSTEINE FORMUL CY1 C6 H12 N2 O3 S1 RESIDUE CY3 15 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA SG 1HB 2HB CONECT SG 2 CB HG CONECT N1 3 C 1HN1 2HN1 CONECT H 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HG 1 SG CONECT HN2 1 N 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 OXT CA CONECT CA 4 C N CB HA CONECT N 3 CA H HN2 CONECT CB 4 CA SG 1HB 2HB CONECT SG 2 CB CA1 CONECT CA1 3 SG CA2 OA1 CONECT CA2 4 CA1 CA3 1HA2 2HA2 CONECT OA1 1 CA1 CONECT CA3 4 CA2 CA4 1HA3 2HA3 CONECT CA4 4 CA3 1HA4 2HA4 3HA4 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT HN2 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HA2 1 CA2 CONECT 2HA2 1 CA2 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT 1HA4 1 CA4 CONECT 2HA4 1 CA4 CONECT 3HA4 1 CA4 END HET CY4 25 HETNAM CY4 S-BUTYRYL-CYSTEIN FORMUL CY4 C7 H13 N1 O3 S1 RESIDUE CY6 82 CONECT C5 4 C6 1H5 2H5 3H5 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 1H16 2H16 3H16 CONECT C17 4 C15 1H17 2H17 3H17 CONECT C18 3 C14 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 C21 1H20 2H20 CONECT C21 4 C20 C22 C29 H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C26 CONECT C25 4 C24 1H25 2H25 3H25 CONECT C26 4 C24 1H26 2H26 3H26 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 1H38 2H38 CONECT C39 4 C38 1H39 2H39 3H39 CONECT C40 4 C32 C41 1H40 2H40 CONECT C41 4 C40 C42 C45 H41 CONECT C42 4 C41 C43 1H42 2H42 CONECT C43 4 C42 N44 1H43 2H43 CONECT N44 3 C43 C45 H44 CONECT C45 3 C41 N44 O46 CONECT O46 1 C45 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT H10 1 C10 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT H31 1 N31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT H44 1 N44 END HET CY6 82 HETNAM CY6 N-((3S,6R)-6-((S,E)-4-ETHOXYCARBONYL-1-((S)-2- HETNAM 2 CY6 OXOPYRROLIDIN-3-YL)BUT-3-EN-2-YLCARBAMOYL)-2,9- HETNAM 3 CY6 DIMETHYL-4-OXODEC-8-EN-3-YL)-5-METHYLISOXAZOLE-3- HETNAM 4 CY6 CARBOXAMIDE FORMUL CY6 C29 H42 N4 O7 RESIDUE CYA 2 CONECT OD1 0 CONECT OD2 0 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 N A 2 C1A C4A CONECT C1A 3 CHA N A C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 N A C3A CHB CONECT CMA 4 C3A 1HMA 2HMA 3HMA CONECT CAA 4 C2A CBA 1HAA 2HAA CONECT CBA 4 CAA CGA 1HBA 2HBA CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT CHB 4 C4A C1B 1HHB 2HHB CONECT N B 3 C1B C4B H B CONECT C1B 4 CHB N B C2B H1B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 N B C3B O B CONECT CMB 4 C2B 1HMB 2HMB 3HMB CONECT CAB 4 C3B CBB 1HAB 2HAB CONECT CBB 4 CAB 1HBB 2HBB 3HBB CONECT O B 1 C4B CONECT N C 3 C1C C4C H C CONECT C1C 3 N C O C C2C CONECT C2C 3 C1C C3C H2C CONECT C3C 3 C2C C4C CAC CONECT C4C 4 N C C3C CHD H4C CONECT CAC 4 C3C CBC 1HAC 2HAC CONECT CBC 4 CAC 1HBC 2HBC 3HBC CONECT O C 1 C1C CONECT CHD 4 C4C C1D 1HHD 2HHD CONECT N D 3 C1D C4D H D 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 1HMD 2HMD 3HMD CONECT CAD 4 C3D CBD 1HAD 2HAD CONECT CBD 4 CAD CGD 1HBD 2HBD CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT H2A 1 O2A CONECT 1HHB 1 CHB CONECT 2HHB 1 CHB CONECT H1B 1 C1B CONECT H B 1 N B CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 3HBB 1 CBB CONECT H C 1 N C CONECT H2C 1 C2C CONECT H4C 1 C4C CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 3HBC 1 CBC CONECT 1HHD 1 CHD CONECT 2HHD 1 CHD CONECT H D 1 N D CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HBD 1 CBD CONECT 2HBD 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 N A 2 C1A C4A CONECT C1A 3 CHA N A C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 N A C3A CHB CONECT CMA 4 C3A 1HMA 2HMA 3HMA CONECT CAA 4 C2A CBA 1HAA 2HAA CONECT CBA 4 CAA CGA 1HBA 2HBA CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT CHB 3 C4A C1B HHB CONECT N B 3 C1B C4B H B CONECT C1B 3 CHB N B C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 N B C3B O B CONECT CMB 4 C2B 1HMB 2HMB 3HMB CONECT CAB 4 C3B CBB 1HAB 2HAB CONECT CBB 4 CAB 1HBB 2HBB 3HBB CONECT O B 1 C4B CONECT N C 3 C1C C4C H C CONECT C1C 3 N C O C C2C CONECT C2C 4 C1C C3C CMC H2C CONECT C3C 4 C2C C4C CAC H3C CONECT C4C 3 N C C3C CHD CONECT CMC 4 C2C 1HMC 2HMC 3HMC CONECT CAC 4 C3C CBC 1HAC 2HAC CONECT CBC 4 CAC 1HBC 2HBC 3HBC CONECT O C 1 C1C CONECT CHD 3 C4C C1D HHD CONECT N D 3 C1D C4D H D 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 1HMD 2HMD 3HMD CONECT CAD 4 C3D CBD 1HAD 2HAD CONECT CBD 4 CAD CGD 1HBD 2HBD CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT H2A 1 O2A CONECT HHB 1 CHB CONECT H B 1 N B CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 3HBB 1 CBB CONECT H C 1 N C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 3HBC 1 CBC CONECT HHD 1 CHD CONECT H D 1 N D CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HBD 1 CBD CONECT 2HBD 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 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG 1HB 2HB 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 1H1 2H1 CONECT N1 3 C5 1HN1 2HN1 CONECT C5 4 N1 C4 C6 H5 CONECT C4 4 C5 C3 1H4 2H4 CONECT C3 4 C4 C2 1H3 2H3 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 HN2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 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 H55 H56 C2 CONECT C2 4 N16 H2 H3 C3 CONECT C3 4 C2 H4 H5 C39 CONECT C39 4 C3 H43 H44 N14 CONECT N14 3 C39 C38 C40 CONECT C38 3 N14 2H4 C36 CONECT C36 3 C38 N13 C37 CONECT N13 3 C36 H40 C35 CONECT C35 3 N13 O7 C34 CONECT O7 1 C35 CONECT C34 3 C35 C31 N12 CONECT C31 3 C34 H35 C30 CONECT C30 3 C31 N11 C32 CONECT N11 3 C30 H34 C29 CONECT C29 3 N11 O6 C28 CONECT O6 1 C29 CONECT C28 3 C29 C25 N10 CONECT C25 3 C28 H29 C24 CONECT C24 3 C25 N9 C26 CONECT N9 3 C24 H28 C23 CONECT C23 3 N9 O5 C41 CONECT O5 1 C23 CONECT C41 4 C23 H45 H46 C21 CONECT C21 4 C41 H26 H27 C20 CONECT C20 4 C21 H24 H25 N8 CONECT N8 3 C20 H23 C22 CONECT C22 3 N8 O4 C19 CONECT O4 1 C22 CONECT C19 3 C22 C16 N7 CONECT C16 3 C19 H17 C15 CONECT C15 3 C16 N6 C17 CONECT N6 3 C15 H16 C14 CONECT C14 3 N6 O3 C13 CONECT O3 1 C14 CONECT C13 3 C14 C10 N5 CONECT C10 3 C13 H11 C9 CONECT C9 3 C10 N4 C11 CONECT N4 3 C9 H10 C8 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 H51 C44 CONECT C44 3 N15 O8 C45 CONECT O8 1 C44 CONECT C45 4 C44 H52 H53 C43 CONECT C43 4 C45 H49 H50 C42 CONECT C42 4 C43 H47 H48 N1 CONECT N1 3 C42 H1 C1 CONECT C1 3 N1 O1 C40 CONECT O1 1 C1 CONECT C40 3 N14 C1 C37 CONECT C37 3 C36 C40 1H4 CONECT C5 3 C4 H6 N3 CONECT N3 3 C7 C5 C6 CONECT C6 4 N3 H7 H8 H9 CONECT C11 3 C9 H12 N5 CONECT N5 3 C13 C11 C12 CONECT C12 4 N5 H13 H14 H15 CONECT C17 3 C15 H18 N7 CONECT N7 3 C19 C17 C18 CONECT C18 4 N7 H19 H20 2H2 CONECT C26 3 C24 H30 N10 CONECT N10 4 C28 C26 H21 C27 CONECT C27 4 N10 H31 H32 H33 CONECT C32 3 C30 H36 N12 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 2H4 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 1H4 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 2H2 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, HETNAM 2 CYE 20,26,32,38,43-OCTAOXO-2,5,8,14,19,22,25,28,31,34,37, HETNAM 3 CYE 42,45,48-TETRADECAAZA-11-AZONIAHEPTACYCLO[42.2.1.1~4, HETNAM 4 CYE 7~.1~10,13~.1~21,24~.1~27,30~.1~33,36~]DOPENTACONTA- HETNAM 5 CYE 1(46),4(52),6,10(51),12,21(50),23,27(49),29,33(48),35, HETNAM 6 CYE 44(47)-DODECAENE FORMUL CYE C45 H55 N16 O8 RESIDUE CYF 59 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 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 CAL OL CONECT OL 1 CL CONECT CAL 4 CL SG 1HAL 2HAL CONECT SG 2 CAL CB CONECT CB 4 SG CA 1HB 2HB CONECT CA 4 CB C N HA CONECT N 3 CA 1HN 2HN CONECT O 1 C CONECT C 3 CA O NT CONECT NT 3 C 1HNT 2HNT 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 H18 1 C18 CONECT HO5 1 O5 CONECT HNL 1 NL CONECT 1HAL 1 CAL CONECT 2HAL 1 CAL CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HNT 1 NT CONECT 2HNT 1 NT END HET CYF 59 HETNAM CYF 5-[2-(2-AMINO-2-CARBAMOYL-ETHYLSULFANYL)-ACETYLAMINO]- HETNAM 2 CYF 2-(3,6-DIHYDROXY-9,9A-DIHYDRO-3H-XANTHEN-9-YL)-BENZOIC HETNAM 3 CYF ACID FORMUL CYF C25 H23 N3 O7 S1 RESIDUE CYG 30 CONECT N 3 CA 1HN 2HN CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG 1HB 2HB CONECT SG 2 CB CD1 CONECT N1 3 CA1 1HN1 2HN1 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 CG1 1HB1 2HB1 CONECT CG1 4 CB1 CD1 1HG1 2HG1 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HA1 1 CA1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HG1 1 CG1 CONECT 2HG1 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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C1 C5 1H6 2H6 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 END HET CYH 17 HETNAM CYH CYCLOHEXANONE FORMUL CYH C6 H10 O1 RESIDUE CYI 19 CONECT C1 4 C6 C2 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 N C5 H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C1 C5 1H6 2H6 CONECT N 2 C4 C CONECT C 1 N CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 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 1H10 2H10 CONECT C9 4 C10 C8 1H9C 2H9C CONECT C8 4 C9 C7 C3 H8 CONECT C7 4 C8 N6 1H7C 2H7C CONECT N6 3 C7 C5 H6 CONECT C5 4 N6 C4 1H5C 2H5C CONECT C3 4 C8 C2 C4 HA CONECT C2 4 C3 C1 1H2C 2H2C 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 1HEC 2HEC CONECT CD 4 CE CG 1HDC 2HDC CONECT CG 4 CD CB 1HGC 2HGC CONECT CB 4 CG CA 1HBC 2HBC CONECT CA 4 CB N C HB CONECT N 3 CA 1HN 2HN CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H3 1 O3 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT H8 1 C8 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT HA 1 C3 CONECT H6 1 N6 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT H1 1 O1 CONECT 1HEC 1 CE CONECT 2HEC 1 CE CONECT 1HDC 1 CD CONECT 2HDC 1 CD CONECT 1HGC 1 CG CONECT 2HGC 1 CG CONECT 1HBC 1 CB CONECT 2HBC 1 CB CONECT HB 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT HXT 1 OXT END HET CYJ 52 HETSYN CYJ 2-AMINO-6-(3-CARBOXY-1-[(4-CARBOXY-2-OXO-BUTYLAMINO)- HETSYN 2 CYJ METHYL]-PROPYLIDENEAMINO)-HEXANOIC ACID HETNAM CYJ (Z)-N~6~-[(4R,5S)-5-(2-CARBOXYETHYL)-4-(CARBOXYMETHYL) HETNAM 2 CYJ PIPERIDIN-3-YLIDENE]-L-LYSINE FORMUL CYJ C16 H27 N3 O6 RESIDUE CYL 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 1H6 2H6 CONECT N1 3 C1 1HN1 2HN1 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1HN1 1 N1 CONECT 2HN1 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 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA SG 1HB 2HB CONECT SG 2 CB CD CONECT CD 4 SG 1HD 2HD 3HD CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 3HD 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 CONECT OD1 0 CONECT OD2 0 CONECT OD3 0 END HET CYO 3 HETNAM CYO OXYGENS BOUND TO CYS SG FORMUL CYO O3 RESIDUE CYP 62 CONECT N1 3 CA1 1HN1 2HN1 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT CB1 4 CA1 CG1 1HB1 2HB1 CONECT CG1 4 CB1 CD1 1HG1 2HG1 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 1HB2 2HB2 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 HA5 O5 CONECT O5 2 CA5 HO5 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 1HA3 2HA3 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO3 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HA1 1 CA1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT HN2 1 N2 CONECT HO2 1 O12 CONECT HA2 1 CA2 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 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 HO5 1 O5 CONECT HN3 1 N3 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HO3 1 O32 END HET CYP 62 HETNAM CYP 9R,10R-9-GLUTATHIONYL-10-HYDROXY-9,10-DIHYDRO HETNAM 2 CYP PHENANTHRENE FORMUL CYP C24 H27 N3 O7 S1 RESIDUE CYQ 22 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA SG 1HB 2HB CONECT SG 2 CB CD CONECT CD 4 SG 1HD 2HD P 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 2HOP CONECT O3P 2 P 3HOP CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT HXT 1 OXT CONECT 2HOP 1 O2P CONECT 3HOP 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 18 CONECT O1 1 C1 CONECT C1 3 O1 C2 O2 CONECT O2 1 C1 CONECT C2 3 C1 N2 C3 CONECT N2 1 C2 CONECT C3 2 C2 C4 CONECT C4 2 C3 C5 CONECT C5 2 C4 N6 CONECT N6 2 C5 C7 CONECT C7 3 N6 N7 SG CONECT N7 1 C7 CONECT SG 2 C7 CB CONECT CB 2 SG CA CONECT CA 3 CB N C CONECT C 3 CA O OXT CONECT O 1 C CONECT N 1 CA CONECT OXT 1 C END HET CYR 18 HETSYN CYR L-CYSTEIN-S-1-(IMINOMETHYL)-L-ORNITHINE HETNAM CYR N~5~-[{[(2R)-2-AMINO-2-CARBOXYETHYL]SULFANYL}(IMINIO) HETNAM 2 CYR METHYL]-L-ORNITHINATE FORMUL CYR C9 N4 O4 S1 1+ RESIDUE CYS 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 1HB 2HB CONECT SG 2 CB HG CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 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 1H14 2H14 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 1H20 2H20 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 1H24 2H24 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 1H31 2H31 CONECT C32 4 C31 N3 1H32 2H32 CONECT C41 4 C30 1H41 2H41 3H41 CONECT C42 4 C22 1H42 2H42 3H42 CONECT C43 4 C18 1H43 2H43 3H43 CONECT C44 4 C18 1H44 2H44 3H44 CONECT C45 4 O3 1H45 2H45 3H45 CONECT C46 4 C12 1H46 2H46 3H46 CONECT C47 4 C10 1H47 2H47 3H47 CONECT C48 4 C8 1H48 2H48 3H48 CONECT C49 4 C7 1H49 2H49 3H49 CONECT C50 4 C3 1H50 2H50 3H50 CONECT C33 3 N3 O12 C34 CONECT C34 4 C33 O13 C35 H34 CONECT C35 4 C34 O14 C36 H35 CONECT C36 4 C35 C37 N4 H36 CONECT C37 4 C36 O15 1H37 2H37 CONECT C38 4 O15 1H38 2H38 3H38 CONECT C39 4 N4 1H39 2H39 3H39 CONECT C40 4 N4 1H40 2H40 3H40 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 H2 1 C2 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT 3H50 1 C50 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 3H49 1 C49 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 3H48 1 C48 CONECT H9 1 C9 CONECT H10 1 C10 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 3H47 1 C47 CONECT HO1 1 O1 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HO2 1 O2 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 3H46 1 C46 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H15 1 C15 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 1 C45 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HO5 1 O5 CONECT HO6 1 O6 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 3H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HO9 1 O9 CONECT H23 1 C23 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H30 1 C30 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT HN3 1 N3 CONECT H34 1 C34 CONECT HO13 1 O13 CONECT H35 1 C35 CONECT HO14 1 O14 CONECT H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 1 C40 END HET CYU 151 HETNAM CYU CALYCULIN A FORMUL CYU C50 H81 N4 O15 P1 RESIDUE CYX 19 CONECT C1 3 C2 O3 1H1 CONECT C2 3 C1 C4 C5 CONECT O3 1 C1 CONECT C4 3 C2 1H4 2H4 CONECT C5 4 C2 C6 1H5 2H5 CONECT C6 4 C5 P7 1H6 2H6 CONECT P7 4 C6 O8 O9 O10 CONECT O8 2 P7 1H8 CONECT O9 2 P7 1H9 CONECT O10 1 P7 CONECT 1H1 1 C1 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H8 1 O8 CONECT 1H9 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 1H2 2H2 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 1HN1 2HN1 CONECT N3 3 C3 1HN3 2HN3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HN3 1 N3 CONECT 2HN3 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 1H1 CONECT C2 4 C1 C3 C7 1H2 CONECT C3 3 C2 C4 1H3 CONECT C4 3 C3 C5 1H4 CONECT C5 4 C4 C6 C7 1H5 CONECT C6 4 C1 C5 1H6 2H6 CONECT C7 4 C2 C5 1H7 2H7 CONECT C8 4 C1 N1 N2 1H8 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 1H1 1 C1 CONECT 1H2 1 C2 CONECT 1H3 1 C3 CONECT 1H4 1 C4 CONECT 1H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 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- HETSYN 2 CYZ 2H-1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE 1,1 DIOXIDE HETNAM CYZ CYCLOTHIAZIDE FORMUL CYZ C14 H16 N3 O4 CL1 S2 RESIDUE CZ2 18 CONECT N 3 CA HN2 HN1 CONECT CA 4 N CB C HCA CONECT CB 4 CA SG 1HCB 2HCB CONECT SG 2 CB AS CONECT C 3 CA O OXT CONECT O 1 C CONECT AS 3 SG O1 O2 CONECT O1 2AS HO1 CONECT O2 2AS HO2 CONECT OXT 2 C HXT CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT HCA 1 CA CONECT HN2 1 N CONECT HN1 1 N CONECT HXT 1 OXT END HET CZ2 18 HETSYN CZ2 THIARSA DIHYDROXY CYSTEINE HETNAM CZ2 S-(DIHYDROXYARSINO)CYSTEINE FORMUL CZ2 C3 H8 N1 O4 AS1 S1 RESIDUE CZB 56 CONECT O18 1 C3 CONECT C3 3 O18 N4 C2 CONECT N4 3 C3 C9 C5 CONECT C5 3 N4 H5 C6 CONECT C9 3 N4 N1 C8 CONECT C8 4 C9 N7 H8 C26 CONECT C26 4 C8 1H26 2H26 C27 CONECT C27 3 C26 C32 C28 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 H20 C21 CONECT C21 3 C20 H21 C22 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 1H10 2H10 C11 CONECT C11 3 C10 C16 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 BR17 CONECT BR17 1 C14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT H34 1 O34 CONECT H5 1 C5 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H25 1 O25 CONECT H23 1 C23 CONECT H24 1 C24 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H12 1 C12 END HET CZB 56 HETSYN CZB BR-COELENETERAZINE HETNAM CZB (2S,8R)-8-BENZYL-2-(4-BROMOBENZYL)-2-HYDROPEROXY-6-(4- HETNAM 2 CZB HYDROXYPHENYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H)- HETNAM 3 CZB ONE FORMUL CZB C26 H22 N3 O4 BR1 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 1H10 2H10 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 1H26 2H26 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 H13 1 C13 CONECT H17 1 O17 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H16 1 C16 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H34 1 O34 CONECT H5 1 C5 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H25 1 O25 CONECT H23 1 C23 CONECT H24 1 C24 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H28 1 C28 END HET CZH 55 HETSYN CZH 8-BENZYL-2-HYDROPEROXY-2-(4-HYDROXY-BENZYL)-6-(4- HETSYN 2 CZH HYDROXY-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 C13 C15 CONECT C15 3 C14 H15 C16 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 1H10 2H10 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 C5 C3 CONECT C3 3 C2 N4 O18 CONECT O18 1 C3 CONECT C5 3 N4 H5 C6 CONECT C8 4 C9 N7 H8 C26 CONECT C26 4 C8 1H26 2H26 C27 CONECT C27 3 C26 C32 C28 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 H20 C21 CONECT C21 3 C20 H21 C22 CONECT C24 3 C19 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C21 C23 O25 CONECT O25 2 C22 H25 CONECT H34 1 O34 CONECT H5 1 C5 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H25 1 O25 CONECT H23 1 C23 CONECT H24 1 C24 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 END HET CZI 56 HETSYN CZI I-COELENETERAZINE HETNAM CZI (2R)-8-BENZYL-2-HYDROPEROXY-6-(4-HYDROXYPHENYL)-2-(4- HETNAM 2 CZI IODOBENZYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H)-ONE FORMUL CZI C26 H22 N3 O4 I1 RESIDUE CZM 46 CONECT OA 2 HOA CA2 CONECT CA2 3 OA CA3 CA1 CONECT CA3 3 CA2 CA4 CA7 CONECT CA4 3 CA3 HA4 CA5 CONECT CA5 3 CA4 HA5 CA6 CONECT CA6 3 CA5 HA6 CA1 CONECT CA1 3 CA2 CA6 CA CONECT CA 3 CA1 HA NA CONECT NA 2 CA CC1 CONECT CC1 3 NA CC6 CC2 CONECT CC6 3 CC1 HC6 CC5 CONECT CC5 3 CC6 HC5 CC4 CONECT CC4 3 CC5 HC4 CC3 CONECT CC3 3 CC4 HC3 CC2 CONECT CC2 3 CC1 CC3 NB CONECT NB 2 CC2 CB CONECT CB 3 NB HB CB1 CONECT CB1 3 CB CB6 CB2 CONECT CB6 3 CB1 HB6 CB5 CONECT CB5 3 CB6 HB5 CB4 CONECT CB4 3 CB5 HB4 CB3 CONECT CB3 3 CB4 CB2 CB7 CONECT CB2 3 CB1 CB3 OB CONECT OB 2 CB2 HOB CONECT CB7 4 CB3 1HB7 2HB7 3HB7 CONECT CA7 4 CA3 1HA7 2HA7 3HA7 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 1HB7 1 CB7 CONECT 2HB7 1 CB7 CONECT 3HB7 1 CB7 CONECT 1HA7 1 CA7 CONECT 2HA7 1 CA7 CONECT 3HA7 1 CA7 END HET CZM 46 HETSYN CZM 3,3'-ME2-SALOPHEN HETNAM CZM 'N,N'-BIS-(2-HYDROXY-3-METHYL-BENZYLIDENE)-BENZENE-1, HETNAM 2 CZM 2-DIAMINE' FORMUL CZM C22 H20 N2 O2 RESIDUE CZN 62 CONECT O21 1 C3 CONECT C3 3 O21 N4 C2 CONECT N4 3 C3 C9 C5 CONECT C5 3 N4 H5 C6 CONECT C9 3 N4 N1 C8 CONECT C8 4 C9 N7 H8 C29 CONECT N7 3 C8 C6 HN7 CONECT C6 3 C5 N7 C22 CONECT C22 3 C6 C23 C27 CONECT C23 3 C22 H23 C24 CONECT C24 3 C23 H24 C25 CONECT C25 3 C24 O28 C26 CONECT C26 3 C25 H26 C27 CONECT C27 3 C22 C26 H27 CONECT O28 2 C25 H28 CONECT C29 4 C8 1H29 2H29 C30 CONECT C30 3 C29 C35 C31 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 1H10 2H10 C11 CONECT C11 3 C10 C20 C12 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 H17 C16 CONECT C16 3 C17 H16 C15 CONECT C15 3 C14 C16 H15 CONECT H37 1 O37 CONECT H5 1 C5 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H28 1 O28 CONECT H26 1 C26 CONECT H27 1 C27 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H12 1 C12 END HET CZN 62 HETSYN CZN N-COELENETERAZINE HETNAM CZN (2S,8R)-8-BENZYL-2-HYDROPEROXY-6-(4-HYDROXYPHENYL)-2- HETNAM 2 CZN (2-NAPHTHYLMETHYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN- HETNAM 3 CZN 3(2H)-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 H21 C20 CONECT C20 3 C21 C19 H20 CONECT C19 3 C24 C20 C6 CONECT C6 3 C19 C5 N7 CONECT N7 3 C6 HN7 C8 CONECT C8 4 N7 C9 H8 C26 CONECT C26 4 C8 1H26 2H26 C27 CONECT C27 4 C26 H27 C31 C28 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 4 C29 C31 1H30 2H30 CONECT C31 4 C27 C30 1H31 2H31 CONECT C9 3 C8 N1 N4 CONECT N4 3 C9 C5 C3 CONECT C5 3 C6 N4 H5 CONECT N1 2 C9 C2 CONECT C2 4 N1 O32 C3 C10 CONECT C3 3 N4 C2 O18 CONECT O18 1 C3 CONECT O32 2 C2 O1 CONECT C10 4 C2 1H10 2H10 C11 CONECT C11 3 C10 C16 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 O17 CONECT O17 2 C14 H17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O1 2 O32 HO1 CONECT HO1 1 O1 CONECT H5 1 C5 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H27 1 C27 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H25 1 O25 CONECT H21 1 C21 CONECT H20 1 C20 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H17 1 O17 CONECT H13 1 C13 CONECT H12 1 C12 END HET CZP 60 HETSYN CZP CP-COELENETERAZINE HETNAM CZP (8R)-8-(CYCLOPENTYLMETHYL)-2-HYDROPEROXY-2-(4- HETNAM 2 CZP HYDROXYBENZYL)-6-(4-HYDROXYPHENYL)-7,8- HETNAM 3 CZP DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H)-ONE FORMUL CZP C25 H27 N3 O5 RESIDUE CZZ 16 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HCA CONECT CB 4 CA SG 1HCB 2HCB CONECT SG 2 CB AS CONECT AS 2 SG O1 CONECT O1 2AS HO1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HCA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT HO1 1 O1 END HET CZZ 16 HETNAM CZZ THIARSAHYDROXY-CYSTEINE FORMUL CZZ C3 H7 N1 O3 AS1 S1 RESIDUE D01 48 CONECT N1 3 HN1 C1 C8 CONECT C1 3 N1 C2 C6 CONECT C2 3 C1 H2 C3 CONECT C3 3 C2 H3 C4 CONECT C4 3 C3 CL1 C5 CONECT CL1 1 C4 CONECT C5 3 C4 H5 C6 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 H7 C8 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 1H9 2H9 C10 CONECT C10 4 C9 1H10 2H10 N3 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 H13 C14 CONECT C14 3 C13 C15 N4 CONECT C15 3 C14 S2 C16 CONECT S2 2 C12 C15 CONECT C16 3 C15 H16 C17 CONECT C17 3 C16 H17 C18 CONECT C18 3 C17 H18 N4 CONECT N4 3 C14 C18 O4 CONECT O4 1 N4 CONECT C19 4 N3 1H19 2H19 C20 CONECT C20 4 N2 C19 1H20 2H20 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 END HET D01 48 HETSYN D01 2-[[4-[(5-CHLOROINDOL-2-YL)SULFONYL]PIPERAZIN-1-YL] HETSYN 2 D01 CARBONYL]THIENO[3,2-B]PYRIDINE N-OXIDE HETNAM D01 2-({4-[(5-CHLORO-1H-INDOL-2-YL)SULFONYL]PIPERAZIN-1- HETNAM 2 D01 YL}CARBONYL)THIENO[3,2-B]PYRIDINE 4-OXIDE FORMUL D01 C20 H17 N4 O4 CL1 S2 RESIDUE D05 45 CONECT N8 3 C9 C7 HN8 CONECT C7 3 N8 C20 N6 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 C12 C16 CONECT C16 3 C11 C15 6CL1 CONECT C12 3 C11 2CL1 C13 CONECT C15 3 C16 C14 H15 CONECT C13 3 C12 H13 C14 CONECT C14 3 C15 C13 4CL1 CONECT 4CL1 1 C14 CONECT C1 4 C3 1H1 2H1 C2 CONECT C2 4 C1 1H2 2H2 3H2 CONECT C20 4 C7 C21 1H20 2H20 CONECT 6CL1 1 C16 CONECT 2CL1 1 C12 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 O23 CONECT C24 3 C23 O24 C25 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT O23 2 C23 H23 CONECT O24 2 C24 H24 CONECT H24 1 O24 CONECT H23 1 O23 CONECT H22 1 C22 CONECT H26 1 C26 CONECT H25 1 C25 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H13 1 C13 CONECT H15 1 C15 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT HN8 1 N8 END HET D05 45 HETSYN D05 DIN-232305 HETNAM D05 6-(3,4-DIHYDROXYBENZYL)-3-ETHYL-1-(2,4,6- HETNAM 2 D05 TRICHLOROPHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE FORMUL D05 C20 H15 N4 O3 CL3 RESIDUE D10 32 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 1H10 2H10 3H10 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 END HET D10 32 HETNAM D10 DECANE FORMUL D10 C10 H22 RESIDUE D12 38 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 1H12 2H12 3H12 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 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 C15 I14 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 1H25 2H25 3H25 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 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 END HET D13 43 HETNAM D13 4-[5-(3-IODO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-1H- HETNAM 2 D13 IMIDAZOL-4-YL]-PYRIDINE FORMUL D13 C21 H16 N3 O1 I1 S1 RESIDUE D16 54 CONECT N1 3 C2 C8A HN1 CONECT C2 3 N1 CM2 N3 CONECT CM2 4 C2 1HM2 2HM2 3HM2 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 1H9 2H9 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 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD 2HOE CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT CP1 4 N10 1HP1 2HP1 3HP1 CONECT HN1 1 N1 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 2HOE 1 OE2 CONECT HO2 1 O2 CONECT 1HP1 1 CP1 CONECT 2HP1 1 CP1 CONECT 3HP1 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 1H10 2H10 3H10 CONECT C9 4 C8 1H9 2H9 3H9 CONECT C8 4 C10 C9 N2 H8 CONECT N2 3 C8 C7 HN2 CONECT C7 4 N2 N1 C4 H7 CONECT N1 3 C7 1HN1 2HN1 CONECT C1 3 C6 C2 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' C1' O1 CONECT O1 2 CA CA' CONECT C1' 3 CA' C6' C2' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C7' C5' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 4 C4' N1' N2' H7' CONECT N1' 3 C7' 1HN' 2HN' CONECT N2' 3 C7' C8' 'HN2 CONECT C8' 4 N2' 'C10 C9' H8' CONECT C9' 4 C8' 1H9' 2H9' 3H9' CONECT 'C10 4 C8' 1H1' 2H1' 3H1' CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT H8 1 C8 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT 1HN1 1 N1 CONECT 2HN1 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 1HN' 1 N1' CONECT 2HN' 1 N1' CONECT 'HN2 1 N2' CONECT H8' 1 C8' CONECT 1H9' 1 C9' CONECT 2H9' 1 C9' CONECT 3H9' 1 C9' CONECT 1H1' 1'C10 CONECT 2H1' 1'C10 CONECT 3H1' 1'C10 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 C8 C9 1H10 2H10 CONECT C9 4 C10 C8 1H9 2H9 CONECT C8 4 C10 C9 N2 H8 CONECT N2 3 C8 C7 HN2 CONECT C7 4 N2 N1 C4 H7 CONECT N1 3 C7 1HN1 2HN1 CONECT C1 3 C6 C2 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' C1' O1 CONECT O1 2 CA CA' CONECT C1' 3 CA' C6' C2' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C7' C5' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 4 C4' N1' N2' H7' CONECT N1' 3 C7' 1HN' 2HN' CONECT N2' 3 C7' C8' 'HN2 CONECT C8' 4 N2' 'C10 C9' H8' CONECT C9' 4 C8' 'C10 1H9' 2H9' CONECT 'C10 4 C8' C9' 1H1' 2H1' CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H8 1 C8 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT 1HN1 1 N1 CONECT 2HN1 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 1HN' 1 N1' CONECT 2HN' 1 N1' CONECT 'HN2 1 N2' CONECT H8' 1 C8' CONECT 1H9' 1 C9' CONECT 2H9' 1 C9' CONECT 1H1' 1'C10 CONECT 2H1' 1'C10 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 C5 S2 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 N10 N7 CONECT N7 2 C6 C8 CONECT C8 3 N7 C9 C11 CONECT C9 3 C8 C14 N10 CONECT N10 3 C6 C9 H10 CONECT C11 3 C8 H11 C12 CONECT C12 3 C11 H12 C13 CONECT C13 3 C12 C21 C14 CONECT C14 3 C9 C13 H14 CONECT C15 3 C1 C20 C16 CONECT C16 3 C15 H16 C17 CONECT C17 3 C16 H17 C18 CONECT C18 3 C17 C19 C24 CONECT C19 3 C18 H19 C20 CONECT C20 3 C15 C19 H20 CONECT C21 3 C13 N22 N23 CONECT N22 3 C21 1H22 2H22 CONECT N23 2 C21 H23 CONECT C24 3 C18 N26 N25 CONECT N25 2 C24 H25 CONECT N26 3 C24 1H26 2H26 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 H17 1 C17 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT 1H26 1 N26 CONECT 2H26 1 N26 CONECT H25 1 N25 CONECT 1H22 1 N22 CONECT 2H22 1 N22 CONECT H23 1 N23 END HET D1B 42 HETNAM D1B 2-(5-{4-[AMINO(IMINO)METHYL]PHENYL}-2-THIENYL)-1H- HETNAM 2 D1B BENZIMIDAZOLE-6- CARBOXIMIDAMIDE DIHYDROCHLORIDE FORMUL D1B C19 H16 N6 S1 RESIDUE D1D 16 CONECT S1 2 C1 S4 CONECT C1 4 S1 C2 1H1C 2H1C 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 1H4C 2H4C CONECT S4 2 S1 C4 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT 1H4C 1 C4 CONECT 2H4C 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 1H10 2H10 CONECT N_2 3 C10 C11 C12 CONECT C11 4 N_2 1H11 2H11 3H11 CONECT C12 4 N_2 1H12 2H12 3H12 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 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 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 1HAA 2HAA 3HAA 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 1HAC 2HAC 3HAC CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C6 C2 CAK CONECT CAK 4 N1 CAL 1HAK 2HAK CONECT CAL 4 CAK NBB 1HAL 2HAL 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 1HAB 2HAB 3HAB 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 1HAD 2HAD 3HAD CONECT CAR 3 NBB NAZ OAH CONECT OAH 1 CAR CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 3HAA 1 CAA CONECT H8 1 C8 CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 3HAC 1 CAC CONECT 1HAK 1 CAK CONECT 2HAK 1 CAK CONECT 1HAL 1 CAL CONECT 2HAL 1 CAL CONECT 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT 3HAB 1 CAB CONECT HAJ 1 CAJ CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 3HAD 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- HETNAM 2 D1H PURINE-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 1H2A 2H2A 3H2A 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 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT H4 1 C4 CONECT H6 1 C6 CONECT H5 1 C5 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 O4 CL2 RESIDUE D1P 24 CONECT O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* 3HO* CONECT C2* 4 C3* C1* 1H2* 2H2* CONECT C1* 4 O4* C2* O1* H1* CONECT O1* 2 C1* HO1* CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 3HO* 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 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 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 1HN7 2HN7 CONECT C8 3 C6 C13 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 N14 C12 CONECT C12 3 C11 C17 C13 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 1H20 2H20 3H20 CONECT C21 4 C19 1H21 2H21 3H21 CONECT C22 4 C19 1H22 2H22 3H22 CONECT C23 4 C15 F24 F25 F26 CONECT F24 1 C23 CONECT F25 1 C23 CONECT F26 1 C23 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT H18 1 N18 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT 1HN7 1 N7 CONECT 2HN7 1 N7 CONECT H1 1 C1 END HET D23 45 HETSYN D23 DIN-234325 HETNAM D23 6-(3-AMINOPHENYL)-N-(TERT-BUTYL)-2-(TRIFLUOROMETHYL) HETNAM 2 D23 QUINAZOLIN-4-AMINE FORMUL D23 C19 H19 N4 F3 RESIDUE D24 61 CONECT C7 4 N2 N1 C4 H7 CONECT N2 3 C7 C8 HN2 CONECT N1 3 C7 1H1 2H1 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' 1H1' 2H1' CONECT C8' 4 N2' C9' C12' H8' CONECT C9' 3 C8' C10' H9' CONECT C10' 3 C9' C11' H10' CONECT C11' 3C10' C12' H11' CONECT C12' 3 C8' C11' H12' CONECT HB 1 CB CONECT HB' 1 CB' CONECT H2 1 C2 CONECT H2' 1 C2' CONECT H3 1 C3 CONECT H3' 1 C3' CONECT H5 1 C5 CONECT H5' 1 C5' CONECT H6 1 C6 CONECT H6' 1 C6' CONECT H7 1 C7 CONECT H7' 1 C7' CONECT H8 1 C8 CONECT H8' 1 C8' CONECT H9 1 C9 CONECT H9' 1 C9' CONECT H10 1 C10 CONECT H10' 1C10' CONECT H11 1 C11 CONECT H11' 1C11' CONECT H12 1 C12 CONECT H12' 1C12' CONECT HN2 1 N2 CONECT HN2' 1 N2' CONECT 1H1 1 N1 CONECT 2H1 1 N1 CONECT 1H1' 1 N1' CONECT 2H1' 1 N1' END HET D24 61 HETNAM D24 2,5-BIS-[4-[CYCLOPENTA-1,3-DIEN-5-YLAMINO-1- HETNAM 2 D24 AMINOMETHYL]-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 C12 C8 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 C19 C16 CONECT C16 3 C15 C18 N17 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 1H23 2H23 CONECT N24 2 C22 H24 CONECT C25 3 C6 N26 N27 CONECT N26 3 C25 1H26 2H26 CONECT N27 2 C25 H27 CONECT 1H26 1 N26 CONECT 2H26 1 N26 CONECT H27 1 N27 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H17 1 N17 CONECT 1H23 1 N23 CONECT 2H23 1 N23 CONECT H24 1 N24 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 1H1 2H1 3H1 CONECT N1 3 C1 C3 C2 CONECT C2 4 N1 1H2 2H2 3H2 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 1H6 2H6 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 C14 O3 CONECT O3 2 C13 HO3 CONECT C14 3 C9 C13 C15 CONECT C15 4 C14 C16 O4 H15 CONECT O4 2 C15 HO4 CONECT C16 4 C7 C15 C17 H16 CONECT C17 4 C16 C18 O5 H17 CONECT O5 2 C17 HO5 CONECT C18 4 C5 C17 C19 H18 CONECT C19 3 C18 C20 O6 CONECT O6 1 C19 CONECT C20 4 C4 C19 C21 H20 CONECT C21 3 C20 N2 O7 CONECT O7 1 C21 CONECT N2 3 C21 1HN2 2HN2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 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 HO4 1 O4 CONECT HO5 1 O5 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 END HET D2C 56 HETNAM D2C (2S,4S,4AR,5AS,6S,11R,11AS,12R,12AR)-7-CHLORO-4- HETNAM 2 D2C (DIMETHYLAMINO)-6,10,11,12-TETRAHYDROXY-1,3-DIOXO-1,2, HETNAM 3 D2C 3,4,4A,5,5A,6,11,11A,12,12A-DODECAHYDROTETRACENE-2- HETNAM 4 D2C CARBOXAMIDE FORMUL D2C C21 H25 N2 O7 CL1 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 1H10 2H10 CONECT N_2 3 C10 C11 H1 CONECT C11 4 N_2 1H11 2H11 3H11 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 1H10 1 C10 CONECT 2H10 1 C10 CONECT H1 1 N_2 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 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 1H2C 2H2C CONECT C3 4 C2 C4 CL1 H3 CONECT C4 4 C3 CL5 1H4C 2H4C CONECT CL5 1 C4 CONECT CL1 1 C3 CONECT H1 1 O1 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT H3 1 C3 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 END HET D2P 12 HETNAM D2P (2S)-2,3-DICHLOROPROPAN-1-OL FORMUL D2P C3 H6 O1 CL2 RESIDUE D3 54 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* O4* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* *HO3 CONECT C2* 4 C3* C1* 1H2* 2H2* 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 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 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) HETNAM 2 D3 PHENYLIMIDAZOLE FORMUL D3 C21 H22 N3 O7 P1 RESIDUE D31 62 CONECT N1 3 C2 1HN1 2HN1 CONECT C2 4 N1 C3 1H2 2H2 CONECT C3 4 C2 C10 C6 H3 CONECT C6 4 C3 C7 1H6 2H6 CONECT C7 4 C6 N8 1H7 2H7 CONECT N8 3 C7 C9 C20 CONECT C9 4 N8 C10 1H9 2H9 CONECT C10 4 C3 C9 1H10 2H10 CONECT C20 4 N8 C21 1H20 2H20 CONECT C21 3 C20 O53 N24 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 N55 C32 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 C41 C37 H36 CONECT C37 4 C36 C38 1H37 2H37 CONECT C38 4 C37 C39 1H38 2H38 CONECT C39 4 C38 C40 1H39 2H39 CONECT C40 4 C39 C41 1H40 2H40 CONECT C41 4 C36 C40 1H41 2H41 CONECT O53 1 C21 CONECT O54 1 C33 CONECT N55 2 C31 N34 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H20 1 C20 CONECT 2H20 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 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H37 1 C37 CONECT 2H37 1 C37 END HET D31 62 HETSYN D31 DIN-101312 HETNAM D31 2-(4-(AMINOMETHYL)PIPERIDIN-1-YL)-N-(3_CYCLOHEXYL-4- HETNAM 2 D31 OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)ACETAMIDE FORMUL D31 C24 H31 N5 O2 RESIDUE D34 61 CONECT C7 3 N2 N1 C4 CONECT N2 3 C7 C8 HN2 CONECT N1 3 C7 1HN 2HN CONECT C8 4 N2 C9 C11 H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H0 2H0 CONECT C11 4 C8 C10 1H1 2H1 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' 3 C4' N2' N1' CONECT N2' 3 C7' C8' HN2' CONECT N1' 3 C7' 1HN' 2HN' CONECT C8' 4 N2' C9' C11' H8' CONECT C9' 4 C8' C10' 1H9' 2H9' CONECT C10' 4 C9' C11' 1H0' 2H0' CONECT C11' 4 C8' C10' 1H1' 2H1' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HB 1 CB CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H1 1 C11 CONECT 2H1 1 C11 CONECT 1H0 1 C10 CONECT 2H0 1 C10 CONECT 1HN 1 N1 CONECT 2HN 1 N1 CONECT HN2 1 N2 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HB' 1 CB' CONECT H8' 1 C8' CONECT 1H9' 1 C9' CONECT 2H9' 1 C9' CONECT 1H1' 1C11' CONECT 2H1' 1C11' CONECT 1H0' 1C10' CONECT 2H0' 1C10' CONECT 1HN' 1 N1' CONECT 2HN' 1 N1' CONECT HN2' 1 N2' END HET D34 61 HETNAM D34 2,5-BIS{[4-(N-CYCLOBUTYLDIAMINOMETHYL)PHENYL]}FURAN FORMUL D34 C26 H30 N4 O1 RESIDUE D35 73 CONECT C7 3 N2 N1 C4 CONECT N2 3 C7 C8 HN2 CONECT N1 3 C7 1HN 2HN CONECT C8 4 N2 C9 C13 H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H0 2H0 CONECT C11 4 C10 C12 1H1 2H1 CONECT C12 4 C11 1H2 2H2 C13 CONECT C13 4 C8 C12 1H3 2H3 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' 3 C4' N2' N1' CONECT N2' 3 C7' C8' HN2' CONECT N1' 3 C7' 1HN' 2HN' CONECT C8' 4 N2' C9' C13' H8' CONECT C9' 4 C8' C10' 1H9' 2H9' CONECT C10' 4 C9' C11' 1H0' 2H0' CONECT C11' 4C10' 1H1' 2H1' C12' CONECT C12' 4C11' 1H2' 2H2' C13' CONECT C13' 4 C8' C12' 1H3' 2H3' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HB 1 CB CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H1 1 C11 CONECT 2H1 1 C11 CONECT 1H0 1 C10 CONECT 2H0 1 C10 CONECT 1H2 1 C12 CONECT 2H2 1 C12 CONECT 1H3 1 C13 CONECT 2H3 1 C13 CONECT 1HN 1 N1 CONECT 2HN 1 N1 CONECT HN2 1 N2 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HB' 1 CB' CONECT H8' 1 C8' CONECT 1H9' 1 C9' CONECT 2H9' 1 C9' CONECT 1H1' 1C11' CONECT 2H1' 1C11' CONECT 1H0' 1C10' CONECT 2H0' 1C10' CONECT 1H2' 1C12' CONECT 2H2' 1C12' CONECT 1H3' 1C13' CONECT 2H3' 1C13' CONECT 1HN' 1 N1' CONECT 2HN' 1 N1' CONECT HN2' 1 N2' END HET D35 73 HETNAM D35 2,5-BIS{[4-(N-CYCLOHEXYLDIAMINOMETHYL)PHENYL]}FURAN FORMUL D35 C30 H38 N4 O1 RESIDUE D3F 35 CONECT C1 3CL2 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 CL1 C4 CONECT C4 3 C3 C5 S1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 1H7 2H7 3H7 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT H10 1 C10 CONECT H12 1 C12 END HET D3F 35 HETNAM D3F 2-[(2,4-DICHLORO-5-METHYLPHENYL)SULFONYL]-1,3-DINITRO- HETNAM 2 D3F 5-(TRIFLUOROMETHYL)BENZENE FORMUL D3F C14 H7 N2 O6 CL2 F3 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 1H10 2H10 CONECT N_2 3 C10 1H_2 2H_2 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 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H_2 1 N_2 CONECT 2H_2 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 1HN 2HN 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3 1 O3 CONECT H4 1 C4 CONECT H5 1 O5 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 O3A O1A O2A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O5* 2 PA C5* CONECT C5* 4 O5* 1H5* 2H5* C4* CONECT C4* 4 C5* H4* O4* C3* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* H1* N1 C2* CONECT N1 3 C1* C6 C2 CONECT C6 3 N1 H6 C5 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 1H5M 2H5M 3H5M CONECT C2* 4 C1* 1H2* 2H2* C3* CONECT C3* 4 C4* C2* 1H3* 2H3* CONECT O3A 2 PA PB CONECT PB 4 O3A O3B O1B O2B CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 2 PG 2HOG CONECT O2G 1 PG CONECT O3G 2 PG 3HOG CONECT 2HOG 1 O1G CONECT 3HOG 1 O3G CONECT 2HOB 1 O2B CONECT 2HOA 1 O2A CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H6 1 C6 CONECT HN3 1 N3 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT 1H3* 1 C3* CONECT 2H3* 1 C3* 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 1H1 2H1 CONECT C2 4 C1 N3 1H2 2H2 CONECT N3 3 C2 C4 N19 CONECT C4 4 N3 C5 1H4 2H4 CONECT C5 4 C4 N6 1H5 2H5 CONECT N6 3 C1 C5 C15 CONECT C15 4 N6 1H15 2H15 3H15 CONECT N19 3 N3 C20 H19 CONECT C20 3 N19 O47 N21 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 N34 C32 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 C41 S38 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 1H42 2H42 3H42 CONECT C46 4 C39 1H46 2H46 3H46 CONECT O47 1 C20 CONECT O50 1 C33 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 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 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 3H46 1 C46 END HET D42 54 HETSYN D42 DPH-042562 HETNAM D42 1-(3-(2,4-DIMETHYLTHIAZOL-5-YL)-4-OXO-2,4- HETNAM 2 D42 DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)-3-(4-METHYLPIPERAZIN HETNAM 3 D42 -1-YL)UREA FORMUL D42 C21 H23 N7 O2 S1 RESIDUE D4D 37 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA OH2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB OH1B CONECT O2B 1 PB CONECT O3B 2 PB OH3B CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' 1H5' 2H5' CONECT C4' 4 C5' O4' C3' CH4' CONECT O4' 2 C4' C1' CONECT C3' 3 C4' C2' CH3' CONECT C2' 3 C3' C1' CH2' CONECT C1' 4 O4' C2' N1 CH1' 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 1H5M 2H5M 3H5M CONECT C6 2 N1 C5 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT HN3 1 N3 CONECT CH1' 1 C1' CONECT CH2' 1 C2' CONECT CH3' 1 C3' CONECT CH4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT OH2A 1 O2A CONECT OH3B 1 O3B CONECT OH1B 1 O1B END HET D4D 37 HETNAM D4D 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-DIPHOSPHATE FORMUL D4D C10 H13 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 C10 C7 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 H5 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 END HET D4G 22 HETNAM D4G 4,4'-DIPYRIDYL DISULFIDE FORMUL D4G C10 H8 N2 S2 RESIDUE D4M 33 CONECT O2P 22HOP P CONECT P 4 O2P O1P O3P O5* CONECT O1P 1 P CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* 1H5* 2H5* C4* CONECT C4* 4 C5* H4* O4* C3* CONECT O4* 2 C4* C1* CONECT C3* 3 C4* C2* H3* CONECT C2* 3 C3* C1* H2* CONECT C1* 4 O4* C2* H1* N1 CONECT N1 3 C1* C6 C2 CONECT C6 3 N1 H6 C5 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 1H5M 2H5M 3H5M CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 H3 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H6 1 C6 CONECT H3 1 N3 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M END HET D4M 33 HETSYN D4M 2',3'-DIDEOXY-2',3-DIDEHYDROTHYMIDINE 5'- HETSYN 2 D4M MONOPHOSPHATE, 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'- HETSYN 3 D4M 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 1HN 2HN 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H4 1 O4 CONECT H5 1 C5 CONECT HXT 1 OXT END HET D4P 21 HETNAM D4P (2S)-AMINO(4-HYDROXYPHENYL)ACETIC ACID FORMUL D4P C8 H9 N1 O3 RESIDUE D4T 42 CONECT PC 4 O1C O2C O3C O7' CONECT O1C 2 PC OH1C CONECT O2C 2 PC OH2C CONECT O3C 1 PC CONECT O7' 2 PC PB CONECT PB 4 O7' O1B O2B O6' CONECT O1B 1 PB CONECT O2B 2 PB OH2B CONECT O6' 2 PB PA CONECT PA 4 O6' O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA OH2A CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' 1H5' 2H5' CONECT C4' 4 C5' O4' C3' CH4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' CH1' CONECT N1 3 C1' C6 C2 CONECT C6 2 N1 C5 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 1HCA 2HCA 3HCA CONECT C2' 3 C1' C3' CH2' CONECT C3' 3 C4' C2' CH3' CONECT 1HCA 1 C5A CONECT 2HCA 1 C5A CONECT 3HCA 1 C5A CONECT HN3 1 N3 CONECT CH1' 1 C1' CONECT CH2' 1 C2' CONECT CH3' 1 C3' CONECT CH4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT OH2A 1 O2A CONECT OH2B 1 O2B CONECT OH2C 1 O2C CONECT OH1C 1 O1C END HET D4T 42 HETNAM D4T 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-TRIPHOSPHATE FORMUL D4T C10 H14 N2 O13 P3 RESIDUE D5G 51 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 HNAP CONECT CAU 3 NAP N SAG CONECT SAG 1 CAU CONECT N 3 CAU CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD2 CD1 HG CONECT CD2 4 CG 1HD2 2HD2 3HD2 CONECT CD1 4 CG 1HD1 2HD1 3HD1 CONECT C 3 CA O NAQ CONECT O 1 C CONECT NAQ 3 C CAZ HNAQ CONECT CAZ 4 NAQ CAX CAN HAZ CONECT CAX 4 CAZ OAF 1HAX 2HAX CONECT OAF 2 CAX HOAF CONECT CAN 4 CAZ CAM 1HAN 2HAN CONECT CAM 4 CAN OAE 1HAM 2HAM CONECT OAE 2 CAM HOAE CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HNAP 1 NAP CONECT HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 CG CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 1 CD2 CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT HNAQ 1 NAQ CONECT HAZ 1 CAZ CONECT 1HAX 1 CAX CONECT 2HAX 1 CAX CONECT HOAF 1 OAF CONECT 1HAN 1 CAN CONECT 2HAN 1 CAN CONECT 1HAM 1 CAM CONECT 2HAM 1 CAM CONECT HOAE 1 OAE END HET D5G 51 HETSYN D5G SNJ-1715 HETNAM D5G N~2~-(ANILINOCARBONOTHIOYL)-N-[(1S)-3-HYDROXY-1- HETNAM 2 D5G (HYDROXYMETHYL)PROPYL]-L-LEUCINAMIDE FORMUL D5G C17 H27 N3 O3 S1 RESIDUE D5M 36 CONECT O5* 2 C5* P CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* O3* H1 C2* CONECT O3* 2 C3* H3* CONECT C2* 4 C3* 1H2* 2H2* C1* CONECT C1* 4 O4* C2* H1* N9 CONECT N9 3 C1* C8 C4 CONECT C8 3 N9 H8 N7 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 1HN6 2HN6 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 H3* 1 O3* CONECT H1 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H3P 1 O3P CONECT H2P 1 O2P CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 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 1H2 2H2 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 1H6 2H6 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 2HOP CONECT O3P 2 P 3HOP CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT 2HOP 1 O2P CONECT 3HOP 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 O1 C2 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 O3 C4 H3 CONECT C4 4 C3 O4 C5 H4 CONECT C5 4 C4 O5 C6 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 HO1 1 O1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 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 H6 1 C6 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 1HZ7 2HZ7 3HZ7 CONECT NZ2 3 CZ7 CZ3 CZ4 CONECT CZ3 4 NZ2 CZ2 1HZ3 2HZ3 CONECT CZ4 4 NZ2 1HZ4 2HZ4 CZ5 CONECT CZ5 4 CZ4 CZ6 1HZ5 2HZ5 CONECT CZ6 3 CZ5 NZ1 CZ2 CONECT CZ2 3 CZ3 CZ6 SZ1 CONECT NZ1 2 CZ6 CZ1 CONECT CZ1 3 NZ1 CC1 SZ1 CONECT SZ1 2 CZ2 CZ1 CONECT CC1 3 CZ1 NP2 OC1 CONECT OC1 1 CC1 CONECT NP2 3 CC1 CP2 CP3 CONECT CP3 4 NP2 1HP3 2HP3 CP4 CONECT CP4 4 CP3 1HP4 2HP4 NP1 CONECT CP2 4 NP2 CC2 HP2 CP1 CONECT CC2 3 CP2 NC2 OC2 CONECT OC2 1 CC2 CONECT NC2 3 CC2 1HC2 2HC2 CONECT CP1 4 CP2 NP1 1HP1 2HP1 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 HN2 CN3 CONECT CN3 3 CN2 HN3 CN4 CONECT CN4 3 CN3 CN5 CN9 CONECT CN5 3 CN4 HN5 CN6 CONECT CN9 3 CN4 CN8 C10 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 1HC2 1 NC2 CONECT 2HC2 1 NC2 CONECT HP2 1 CP2 CONECT 1HZ3 1 CZ3 CONECT 2HZ3 1 CZ3 CONECT 1HZ7 1 CZ7 CONECT 2HZ7 1 CZ7 CONECT 3HZ7 1 CZ7 CONECT 1HZ4 1 CZ4 CONECT 2HZ4 1 CZ4 CONECT 1HZ5 1 CZ5 CONECT 2HZ5 1 CZ5 CONECT 1HP3 1 CP3 CONECT 2HP3 1 CP3 CONECT 1HP4 1 CP4 CONECT 2HP4 1 CP4 CONECT 1HP1 1 CP1 CONECT 2HP1 1 CP1 CONECT HN2 1 CN2 CONECT HN3 1 CN3 CONECT HN5 1 CN5 CONECT HN7 1 CN7 CONECT HN8 1 CN8 CONECT H10 1 C10 END HET D76 59 HETSYN D76 1-[6-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO(5,4-C)PYRIDIN- HETSYN 2 D76 2-YL] CARBONYL-2-CARBAMOYL-4-(6-CHLORONAPHTH-2- HETSYN 3 D76 YLSULPHONYL)PIPERAZINE HETNAM D76 (2R)-4-[(6-CHLORO-2-NAPHTHYL)SULFONYL]-1-[(5-METHYL-4, HETNAM 2 D76 5,6,7-TETRAHYDRO[1,3]THIAZOLO[5,4-C]PYRIDIN-2-YL) HETNAM 3 D76 CARBONYL]PIPERAZINE-2-CARBOXAMIDE FORMUL D76 C23 H24 N5 O4 CL1 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 HN1 C3 CONECT C3 4 N1 H3 C4 C5 CONECT C4 4 C3 1H4 2H4 C5 CONECT C5 4 C3 C4 1H5 2H5 CONECT C6 4 C1 H6 N2 C19 CONECT N2 3 C6 HN2 C7 CONECT C7 3 N2 O3 C8 CONECT O3 1 C7 CONECT C8 4 C7 H8 N3 C15 CONECT N3 3 C8 HN3 C9 CONECT C9 3 N3 O4 O5 CONECT O4 1 C9 CONECT O5 2 C9 C10 CONECT C10 4 O5 1H10 2H10 C11 CONECT C11 4 C10 1H11 2H11 O6 CONECT O6 2 C11 C12 CONECT C12 4 O6 1H12 2H12 C13 CONECT C13 4 C12 1H13 2H13 O7 CONECT O7 2 C13 C14 CONECT C14 4 O7 1H14 2H14 3H14 CONECT C15 4 C8 1H15 2H15 C16 CONECT C16 4 C15 H16 C17 C18 CONECT C17 4 C16 1H17 2H17 3H17 CONECT C18 4 C16 1H18 2H18 3H18 CONECT C19 4 C6 1H19 2H19 C20 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 H21 C22 CONECT C22 3 C21 H22 C23 CONECT C23 3 C22 H23 C24 CONECT C24 3 C23 H24 C25 CONECT C25 3 C20 C24 H25 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT H8 1 C8 CONECT HN3 1 N3 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 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- HETNAM 2 D7G DIOXOPROPYL)AMINO)CARBONYL)-3-METHYLBUTYL)CARBAMIC HETNAM 3 D7G ACID 5-METHOXY-3-OXAPENTYL ESTER FORMUL D7G C25 H37 N3 O7 RESIDUE D7P 51 CONECT N1' 3 C 1H1' 2H1' CONECT N' 3 CA' 1HN' 2HN' CONECT CA' 4 N' C' HA' CB' CONECT C' 3 CA' N O' CONECT O' 1 C' CONECT CB' 4 CA' 1HB' 2HB' CG' CONECT CG' 3 CB' CD2 CD1 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 CB HA C CONECT C 3 N1' CA O CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG NE 1HD 2HD 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 HO2 1 O2 CONECT HO3 1 O3 CONECT HH1 1 NH1 CONECT HH2 1 NH2 CONECT HNE 1 NE CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HA 1 CA CONECT HN 1 N CONECT HA' 1 CA' CONECT 1HN' 1 N' CONECT 2HN' 1 N' CONECT 1HB' 1 CB' CONECT 2HB' 1 CB' CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HZ' 1 CZ' CONECT HE1 1 CE1 CONECT HD1 1 CD1 CONECT 1H1' 1 N1' CONECT 2H1' 1 N1' END HET D7P 51 HETSYN D7P D-PHENYLALANINE-D-NITROARGININE AMIDE HETNAM D7P D-PHENYLALANYL-N~5~-[(2,2-DIHYDROXYHYDRAZINO)(IMINO) HETNAM 2 D7P METHYL]-D-ORNITHINAMIDE FORMUL D7P C15 H25 N7 O4 RESIDUE D91 64 CONECT C18 4 N17 H18 C19 C7 CONECT C19 4 C18 N12 1H19 2H19 CONECT N17 3 C18 C16 C20 CONECT C16 4 N17 C15 1H16 2H16 CONECT C15 4 C16 N12 1H15 2H15 CONECT N12 3 C19 C15 S11 CONECT S11 4 N12 C8 O13 O14 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 C1 CL CONECT CL 1 C6 CONECT C3 3 C4 N7 C2 CONECT N7 3 C8 C3 HN7 CONECT C2 3 C3 H2 C1 CONECT C1 3 C6 C2 H1 CONECT C20 3 N17 O22 C21 CONECT O22 1 C20 CONECT C21 3 C20 N27 N23 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 C33 C29 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 1H7 2H7 C10 CONECT C10 4 C7 H10 C11 C12 CONECT C11 4 C10 1H11 2H11 3H11 CONECT C12 4 C10 1H12 2H12 3H12 CONECT HN7 1 N7 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H9 1 C9 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 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- HETNAM 2 D91 YL)CARBONYL]PIPERAZIN-1-YL}SULFONYL)-1H-INDOLE FORMUL D91 C26 H27 N6 O3 CL1 S1 RESIDUE D9G 52 CONECT CAC 41HAC 2HAC 3HAC CAD CONECT CAD 4 CAC 1HAD 2HAD CAE CONECT CAE 4 CAD 1HAE 2HAE CAF CONECT CAF 4 CAE 1HAF 2HAF CAG CONECT CAG 4 CAF 1HAG 2HAG CAH CONECT CAH 4 CAG 1HAH 2HAH CAI CONECT CAI 4 CAH 1HAI 2HAI CAJ CONECT CAJ 4 CAI 1HAJ 2HAJ CAK CONECT CAK 4 CAJ 1HAK 2HAK CAL CONECT CAL 4 CAK 1HAL 2HAL CAM CONECT CAM 4 CAL 1HAM 2HAM CAN CONECT CAN 4 CAM 1HAN 2HAN NAO CONECT NAO 4 CAN CAS CAA CAP CONECT CAS 4 NAO 1HAS 2HAS 3HAS CONECT CAA 4 NAO 1HAA 2HAA 3HAA CONECT CAP 4 NAO 1HAP 2HAP CAQ CONECT CAQ 3 CAP OAB OAR CONECT OAB 1 CAQ CONECT OAR 1 CAQ CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 3HAC 1 CAC CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HAE 1 CAE CONECT 2HAE 1 CAE CONECT 1HAF 1 CAF CONECT 2HAF 1 CAF CONECT 1HAG 1 CAG CONECT 2HAG 1 CAG CONECT 1HAH 1 CAH CONECT 2HAH 1 CAH CONECT 1HAI 1 CAI CONECT 2HAI 1 CAI CONECT 1HAJ 1 CAJ CONECT 2HAJ 1 CAJ CONECT 1HAK 1 CAK CONECT 2HAK 1 CAK CONECT 1HAL 1 CAL CONECT 2HAL 1 CAL CONECT 1HAM 1 CAM CONECT 2HAM 1 CAM CONECT 1HAN 1 CAN CONECT 2HAN 1 CAN CONECT 1HAS 1 CAS CONECT 2HAS 1 CAS CONECT 3HAS 1 CAS CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 3HAA 1 CAA CONECT 1HAP 1 CAP CONECT 2HAP 1 CAP END HET D9G 52 HETNAM D9G N-DODECYL-N,N-DIMETHYLGLYCINATE FORMUL D9G C16 H33 N1 O2 RESIDUE DA 36 CONECT O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* C1* 1H2* 2H2* 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 1H6 2H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT 1H6 1 N6 CONECT 2H6 1 N6 CONECT H2 1 C2 CONECT H3T 1 O3* 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 C2 N2 CONECT N2 3 C7 1HN2 2HN2 CONECT C2 3 C7 C3 H2 CONECT C3 3 C2 C5 H3 CONECT C5 3 C3 N3 C4 CONECT N3 3 C5 1HN3 2HN3 CONECT C4 3 N1 C5 H4 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT H3 1 C3 CONECT H2 1 C2 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 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 1HC1 2HC1 3HC1 CONECT C2 4 NH1 1HC2 2HC2 3HC2 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HCA CONECT CB 4 CA CG 1HCB 2HCB CONECT CG 4 CB CD 1HCG 2HCG CONECT CD 4 CG NE 1HCD 2HCD 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 HOA2 1 OA2 CONECT HCA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT 1HCG 1 CG CONECT 2HCG 1 CG CONECT 1HCD 1 CD CONECT 2HCD 1 CD CONECT HNE 1 NE CONECT HNH2 1 NH2 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 3HC2 1 C2 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 3HC1 1 C1 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 1HN1 2HN1 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 1H3 2H3 CONECT C4 4 O3 C3 C5 H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 3 N2 C5 C7 CONECT C7 3 O4 C6 O5 CONECT O5 2 C7 HO5 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT HO5 1 O5 END HET DA3 24 HETNAM DA3 (2S,5',S)-2-AMINO-3-(3-CARBOXY-2-ISOXAZOLIN-5-YL) HETNAM 2 DA3 PROPANOIC 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 1HN9 2HN9 3HN9 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 1HND CONECT CD2 4 ND1 CD3 1HD2 2HD2 CONECT CD3 4 CD2 ND2 1HD3 2HD3 CONECT ND2 3 CD3 CD7 CD8 CONECT CD7 4 ND2 1HD7 2HD7 3HD7 CONECT CD8 4 ND2 1HD8 2HD8 3HD8 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 1HN9 1 N9 CONECT 2HN9 1 N9 CONECT 3HN9 1 N9 CONECT H10 1 N10 CONECT 1HND 1 ND1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 1HD3 1 CD3 CONECT 2HD3 1 CD3 CONECT 1HD7 1 CD7 CONECT 2HD7 1 CD7 CONECT 3HD7 1 CD7 CONECT 1HD8 1 CD8 CONECT 2HD8 1 CD8 CONECT 3HD8 1 CD8 END HET DA5 45 HETSYN DA5 5BR20686 HETNAM DA5 5-BROMO-9-AMINO-N-ETHYL(DIAMINOMETHYL)ACRIDINE-4- HETNAM 2 DA5 CARBOXAMIDE FORMUL DA5 C18 H21 N4 O1 BR1 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 1HN9 2HN9 3HN9 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 1HND CONECT CD2 4 ND1 CD3 1HD2 2HD2 CONECT CD3 4 CD2 ND2 1HD3 2HD3 CONECT ND2 3 CD3 CD7 CD8 CONECT CD7 4 ND2 1HD7 2HD7 3HD7 CONECT CD8 4 ND2 1HD8 2HD8 3HD8 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 1HN9 1 N9 CONECT 2HN9 1 N9 CONECT 3HN9 1 N9 CONECT H10 1 N10 CONECT 1HND 1 ND1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 1HD3 1 CD3 CONECT 2HD3 1 CD3 CONECT 1HD7 1 CD7 CONECT 2HD7 1 CD7 CONECT 3HD7 1 CD7 CONECT 1HD8 1 CD8 CONECT 2HD8 1 CD8 CONECT 3HD8 1 CD8 END HET DA6 45 HETSYN DA6 6BR20686 HETNAM DA6 6-BROMO-9-AMINO-N-ETHYL(DIAMINOMETHYL)ACRIDINE-4- HETNAM 2 DA6 CARBOXAMIDE FORMUL DA6 C18 H21 N4 O1 BR1 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 1HN9 2HN9 CONECT C15 3 C4 O15 N16 CONECT O15 1 C15 CONECT N16 3 C15 C17 H16 CONECT C17 4 N16 C18 1H17 2H17 CONECT C18 4 C17 N19 1H18 2H18 CONECT N19 3 C18 C20 C21 CONECT C20 4 N19 1H20 2H20 3H20 CONECT C21 4 N19 1H21 2H21 3H21 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 1HN9 1 N9 CONECT 2HN9 1 N9 CONECT H16 1 N16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 END HET DA7 43 HETNAM DA7 5-FLUORO-9-AMINO-(N-(2-DIMETHYLAMINO)ETHYL)ACRIDINE-4- HETNAM 2 DA7 CARBOXAMIDE FORMUL DA7 C18 H19 N4 O1 F1 RESIDUE DAA 39 CONECT CA 4 C CB 1HCA 2HCA CONECT C 3 CA OI1 OI2 CONECT OI1 1 C CONECT OI2 2 C HI2 CONECT CB 4 CA CG 1HCB 2HCB CONECT CG 4 CB CD 1HCG 2HCG CONECT CD 4 CG CE 1HCD 2HCD CONECT CE 4 CD CZ 1HCE 2HCE CONECT CZ 4 CE CH N1 HCZ CONECT CH 4 CZ CS N2 HCH CONECT CS 4 CH 1HCS 2HCS 3HCS 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 1HN2 2HN2 CONECT AL 4 O11 F1 F2 F3 CONECT F1 1AL CONECT F2 1AL CONECT F3 1AL CONECT 1HCA 1 CA CONECT 2HCA 1 CA CONECT HI2 1 OI2 CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT 1HCG 1 CG CONECT 2HCG 1 CG CONECT 1HCD 1 CD CONECT 2HCD 1 CD CONECT 1HCE 1 CE CONECT 2HCE 1 CE CONECT HCZ 1 CZ CONECT HCH 1 CH CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1HCS 1 CS CONECT 2HCS 1 CS CONECT 3HCS 1 CS CONECT HN1 1 N1 END HET DAA 39 HETNAM DAA 8-AMINO-7-CARBOXYAMINO-NONANOIC ACID WITH ALUMINUM HETNAM 2 DAA FLUORIDE FORMUL DAA C10 H19 N2 O4 AL1 F3 RESIDUE DAB 18 CONECT N 3 CA 1HN 2HN CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB ND 1HG 2HG CONECT ND 3 CG 1HD 2HD CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 ND CONECT 2HD 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 C2 O1 S CONECT O1 1 C1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 1H10 2H10 3H10 CONECT S 2 C1 C1' CONECT C1' 4 S C2' 1H1' 2H1' CONECT C2' 4 C1' N3' 1H2' 2H2' CONECT N3' 3 C2' C4' HN' CONECT C4' 3 N3' C5' O4' CONECT O4' 1 C4' CONECT C5' 4 C4' 1H5' 2H5' 3H5' CONECT H2 1 C2 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT HN' 1 N3' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 3H5' 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 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG 2HOG CONECT O3G 2 PG 3HOG CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PB PA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* 1H3* 2H3* CONECT C2* 4 C3* C1* 1H2* 2H2* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOG 1 O2G CONECT 3HOG 1 O3G CONECT 2HOB 1 O2B CONECT 2HOA 1 O2A CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT 1H3* 1 C3* CONECT 2H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 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 1BE CONECT F2 1BE CONECT F3 1BE CONECT PB 4 OB1 OB2 OB3 OA3 CONECT OB1 1 PB CONECT OB2 2 PB 2HOB CONECT OB3 2BE PB CONECT OA3 2 PB PA CONECT PA 4 OA3 OA1 OA2 OE2 CONECT OA1 2 PA 2HOA CONECT OA2 1 PA CONECT OE2 2 PA CA1 CONECT NA3 3 CA2 C1 1HNA CONECT CA2 4 NA3 CA1 1HA2 2HA2 CONECT CA1 4 OE2 CA2 1HA1 2HA1 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 2HOB 1 OB2 CONECT 2HOA 1 OA1 CONECT 1HA1 1 CA1 CONECT 2HA1 1 CA1 CONECT 1HA2 1 CA2 CONECT 2HA2 1 CA2 CONECT 1HNA 1 NA3 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 END HET DAE 38 HETNAM DAE O,P-DINITROPHENYL AMINOETHYLDIPHOSPHATE-BERYLLIUM HETNAM 2 DAE TRIFLUORIDE FORMUL DAE C8 H10 N3 O11 BE1 F3 P2 RESIDUE DAF 44 CONECT C1 4 C2 O5 1H1 2H1 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 1H6 2H6 3H6 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 1H7H 2H7H CONECT O2H 2 C2H 'HO2 CONECT O3H 2 C3H 'HO3 CONECT O4H 2 C4H 'HO4 CONECT O7H 2 C7H HO7 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 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 1H7H 1 C7H CONECT 2H7H 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 1H6 2H6 3H6 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT N4 3 C4 1HN4 2HN4 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT 1HN4 1 N4 CONECT 2HN4 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 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB 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 HOE CONECT OZ 2 CZ HOZ CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HOE 1 OE2 CONECT HOZ 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 H28 C27 CONECT C13 4 C28 C15 H13 C12 CONECT C15 3 C13 C16 C14 CONECT C16 3 C15 C10 C17 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 C10 C9 CONECT C9 3 C11 H9 C8 CONECT C8 3 C9 H8 C7 CONECT C7 3 C8 H7 C6 CONECT C6 3 C12 C7 H6 CONECT C27 4 C28 C26 C10 H27 CONECT C10 4 C16 C11 C27 C5 CONECT C5 4 C10 O4 1H5 2H5 CONECT O4 2 C5 HO4 CONECT C26 3 C27 N25 O22 CONECT O22 1 C26 CONECT N25 3 C24 C26 C21 CONECT C21 4 N25 1H21 2H21 C20 CONECT C20 4 C21 1H20 2H20 C3 CONECT C3 4 C20 1H3 2H3 C2 CONECT C2 4 C3 1H2 2H2 C1 CONECT C1 4 C2 1H1 2H1 3H1 CONECT HO4 1 O4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H14 1 C14 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H28 1 C28 CONECT H27 1 C27 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 END HET DAI 53 HETSYN DAI (11S,12S)-9-HYDROXYMETHYL-11,12-(2-PENTYL-1,3-DIOXO-2- HETSYN 2 DAI AZAPROPANO)-9,10-DIHYDRO-9,10-ETHANOANTHRACENE HETNAM DAI (3AS,9AS)-2-PENTYL-4-HYDROXYMETHYL-3A,4,9,9A- HETNAM 2 DAI TETRAHYDRO-4,9[1',2']-BENZENO-1H-BENZ[F]ISOINDOLE-1, HETNAM 3 DAI 3(2H)-DIONE FORMUL DAI C24 H25 N1 O3 RESIDUE DAJ 34 CONECT C1 41H1 2H1 C2 C4 CONECT C2 4 C1 H2 N1 C3 CONECT N1 4 C2 1HN 2HN 3HN CONECT C3 4 C2 1H3 2H3 N2 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 1H13 2H13 3H13 CONECT C7 3 C6 N3 C8 CONECT N3 3 C7 4HN 5HN CONECT O2 1 C8 CONECT C8 3 C11 C7 O2 CONECT C9 3 C4 C11 C10 CONECT C10 4 C9 1H10 2H10 3H10 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1HN 1 N1 CONECT 2HN 1 N1 CONECT 3HN 1 N1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 4HN 1 N3 CONECT 5HN 1 N3 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 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 2H2 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 1HN6 2HN6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 1H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' 1H1' CONECT C2' 4 C1' O2' C3' 1H2' CONECT O2' 2 C2' 1HO2 CONECT C3' 4 C2' O3' C4' 1H3' 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' 1H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' 1H5' 2H5' 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 1HP9 2HP9 CONECT CPA 4 CP8 1HPA 2HPA 3HPA CONECT CPB 4 CP8 1HPB 2HPB 3HPB CONECT CP7 4 CP8 OP3 CP6 1HP7 CONECT OP3 2 CP7 1HO3 CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 1HN2 CONECT CP5 4 NP2 CP4 1HP5 2HP5 CONECT CP4 4 CP5 CP3 1HP4 2HP4 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 1HN1 CONECT CP2 4 NP1 CP1 1HP2 2HP2 CONECT CP1 4 CP2 S 1HP1 2HP1 CONECT S 2 CP1 CD1 CONECT CD7 3 CD6 CD8 ND1 CONECT CD6 3 CD7 CD5 1HD6 CONECT CD5 3 CD6 CD4 1HD5 CONECT CD4 3 CD5 CD9 CD3 CONECT CD9 3 CD4 CD8 1HD9 CONECT CD8 3 CD7 CD9 1HD8 CONECT ND1 3 CD7 CDA CDB CONECT CDA 4 ND1 1HDA 2HDA 3HDA CONECT CDB 4 ND1 1HDB 2HDB 3HDB CONECT CD3 3 CD4 CD2 1HD3 CONECT CD2 3 CD3 CD1 1HD2 CONECT CD1 3 S CD2 OD1 CONECT OD1 1 CD1 CONECT 1HDB 1 CDB CONECT 2HDB 1 CDB CONECT 3HDB 1 CDB CONECT 1HDA 1 CDA CONECT 2HDA 1 CDA CONECT 3HDA 1 CDA CONECT 1HD8 1 CD8 CONECT 1HD9 1 CD9 CONECT 1HD6 1 CD6 CONECT 1HD5 1 CD5 CONECT 1HD3 1 CD3 CONECT 1HD2 1 CD2 CONECT 1HP1 1 CP1 CONECT 2HP1 1 CP1 CONECT 1HP2 1 CP2 CONECT 2HP2 1 CP2 CONECT 1HN1 1 NP1 CONECT 1HP4 1 CP4 CONECT 2HP4 1 CP4 CONECT 1HP5 1 CP5 CONECT 2HP5 1 CP5 CONECT 1HN2 1 NP2 CONECT 1HO3 1 OP3 CONECT 1HPA 1 CPA CONECT 2HPA 1 CPA CONECT 3HPA 1 CPA CONECT 1HPB 1 CPB CONECT 2HPB 1 CPB CONECT 3HPB 1 CPB CONECT 1HP9 1 CP9 CONECT 2HP9 1 CP9 CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 1H4' 1 C4' CONECT 1H3' 1 C3' CONECT 1HO2 1 O2' CONECT 1H2' 1 C2' CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT 1H8 1 C8 CONECT 1H1' 1 C1' CONECT 2H2 1 C2 CONECT H22 1 O22 CONECT H12 1 O12 CONECT H33 1 O33 CONECT H32 1 O32 CONECT 1HP7 1 CP7 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 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA 1HB 2HB 3HB 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 1HB 1 CB CONECT 2HB 1 CB CONECT 3HB 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 CA CM HN CONECT CM 4 N 1HM 2HM 3HM CONECT CA 3 N CB C CONECT CB 3 CA 1HB 2HB CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN 1 N CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM CONECT 1HB 1 CB CONECT 2HB 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 O4 C5 H4 CONECT C5 4 C4 N5 C6 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 1H9 2H9 CONECT C10 3 N5 C11 O10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT N5 3 C5 C10 HN5 CONECT O1A 1 C1 CONECT O1B 2 C1 1HOB 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 1HOB 1 O1B CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT HO9 1 O9 CONECT HN5 1 N5 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 1H12 2H12 3H12 CONECT HO2 1 O2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 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 1HN3 2HN3 CONECT C1* 3 C2 C2* C6* CONECT C2* 3 C1* C3* H2* CONECT C3* 3 C2* C4* H3* CONECT C4* 3 C3* C11 C5* 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 1HN5 2HN5 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 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H5* 1 C5* CONECT H6* 1 C6* CONECT HN4 1 N4 CONECT 1HN5 1 N5 CONECT 2HN5 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 1BE CONECT F2 1BE CONECT F3 1BE CONECT PB 4 OB1 OB2 OB3 OA3 CONECT OB1 1 PB CONECT OB2 2 PB 2HOB CONECT OB3 2BE PB CONECT OA3 2 PB PA CONECT PA 4 OA3 OA1 OA2 OE2 CONECT OA1 2 PA 2HOA CONECT OA2 1 PA CONECT OE2 2 PA CA1 CONECT NA3 3 CA3 C1 1HNA CONECT CA2 4 CA3 CA1 1HA2 2HA2 CONECT CA1 4 OE2 CA2 1HA1 2HA1 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 1HA3 2HA3 CONECT 2HOB 1 OB2 CONECT 2HOA 1 OA1 CONECT 1HA1 1 CA1 CONECT 2HA1 1 CA1 CONECT 1HA2 1 CA2 CONECT 2HA2 1 CA2 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT 1HNA 1 NA3 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 END HET DAQ 41 HETNAM DAQ O,P-DINITROPHENYL AMINOPROPYLDIPHOSPHATE BERYLLIUM HETNAM 2 DAQ TRIFLUORIDE FORMUL DAQ C9 H12 N3 O11 BE1 F3 P2 RESIDUE DAR 27 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG NE 1HD 2HD CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ 1HH1 2HH1 CONECT NH2 3 CZ 1HH2 2HH2 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 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT HNE 1 NE CONECT 1HH1 1 NH1 CONECT 2HH1 1 NH1 CONECT 1HH2 1 NH2 CONECT 2HH2 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 HN2 CONECT CA 4 N CB C HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB 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 HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 2HOB CONECT O3B 2 PB 3HOB CONECT PA 4 O1A O2A O3A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PB PA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 1H2* 2H2* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 3HOB 1 O3B CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT 1HN6 1 N6 CONECT 2HN6 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 1HC6 2HC6 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 OH4P CONECT OPP 2 P2 P CONECT P 4 OPP O1P O2P O5, CONECT O1P 1 P CONECT O2P 2 P OH2P CONECT O5, 2 P C5, CONECT C5, 4 O5, C4, 1HC5 2HC5 CONECT C4, 4 C5, O4, C3, CH4, CONECT O4, 2 C4, C1, CONECT C3, 4 C4, O3, C2, CH3, CONECT O3, 2 C3, OH3, CONECT C2, 4 C3, C1, 1HC2 2HC2 CONECT C1, 4 O4, C2, N11 CH1, CONECT N11 3 C1, C61 C21 CONECT C61 3 N11 C51 CH61 CONECT C51 3 C61 C5A C41 CONECT C5A 4 C51 1H5A 2H5A 3H5A CONECT C21 3 N11 O21 N31 CONECT O21 1 C21 CONECT N31 3 C21 C41 NH31 CONECT C41 3 C51 N31 O41 CONECT O41 1 C41 CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 3H5A 1 C5A CONECT CH61 1 C61 CONECT NH31 1 N31 CONECT CH1, 1 C1, CONECT 1HC2 1 C2, CONECT 2HC2 1 C2, CONECT OH3, 1 O3, CONECT CH3, 1 C3, CONECT CH4, 1 C4, CONECT OH4P 1 O4P CONECT OH2P 1 O2P CONECT HC1 1 C1 CONECT HC5 1 C5 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT HO6 1 O6 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HO2 1 O2 CONECT HC2 1 C2 CONECT 1HC5 1 C5, CONECT 2HC5 1 C5, 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 1HCB 2HCB CONECT CG 4 CB CD 1HCG 2HCG CONECT CD 4 CG NE 1HCD 2HCD CONECT NE 4 CD HT1 HT2 HT3 CONECT C 3 OT1 OT2 CA CONECT CA 4 CB C 1HCA 2HCA CONECT HT1 1 NE CONECT HT2 1 NE CONECT HT3 1 NE CONECT HOT1 1 OT1 CONECT 1HCA 1 CA CONECT 2HCA 1 CA CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT 1HCG 1 CG CONECT 2HCG 1 CG CONECT 1HCD 1 CD CONECT 2HCD 1 CD 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 1H9 2H9 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 1HD2 2HD2 CONECT CD3 4 CD2 ND2 1HD3 2HD3 CONECT ND2 4 CD3 CD7 CD8 HD2 CONECT CD7 4 ND2 1HD7 2HD7 3HD7 CONECT CD8 4 ND2 1HD8 2HD8 3HD8 CONECT 1HD7 1 CD7 CONECT 2HD7 1 CD7 CONECT 3HD7 1 CD7 CONECT 1HD8 1 CD8 CONECT 2HD8 1 CD8 CONECT 3HD8 1 CD8 CONECT HD2 1 ND2 CONECT 1HD3 1 CD3 CONECT 2HD3 1 CD3 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT HD1 1 ND1 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT 1H9 1 N9 CONECT 2H9 1 N9 CONECT H10 1 N10 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 END HET DAX 45 HETNAM DAX 5-BROMO-N[2-(DIMETHYLAMINO)ETHYL]-9-AMINOACRIDINE-4- HETNAM 2 DAX CARBOXAMIDE FORMUL DAX C18 H21 N4 O1 BR1 2+ RESIDUE DB0 38 CONECT CAL 3 CAS CAG CAM 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 CAJ CAP 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 1HAF 2HAF CONECT NAB 3 CAF CAA CAC CONECT CAA 4 NAB 1HAA 2HAA 3HAA CONECT CAC 4 NAB CAD 1HAC 2HAC CONECT CAD 2 CAC CAE CONECT CAE 2 CAD HAE CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 3HAA 1 CAA CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT HAE 1 CAE CONECT 1HAF 1 CAF CONECT 2HAF 1 CAF CONECT HAK 1 CAK 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 END HET DB0 38 HETNAM DB0 N-(DIBENZO[B,F]OXEPIN-10-YLMETHYL)-N-METHYL-N-PROP-2- HETNAM 2 DB0 YNYLAMINE 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 1HN1 2HN1 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 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H7 1 C7 CONECT HO4 1 O4 CONECT HO1 1 O1 END HET DB1 18 HETSYN DB1 TRENCAM-3,2-HOPO HETNAM DB1 2,3-DIHYDROXYBENZAMIDE FORMUL DB1 C7 H7 N1 O3 RESIDUE DBA 25 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 O1' 1H2 2H2 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' 1HM2 2HM2 3HM2 CONECT CM6 4 C6' 1HM6 2HM6 3HM6 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O1' 2 C2 C1' CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT 1HM6 1 CM6 CONECT 2HM6 1 CM6 CONECT 3HM6 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 1H5 2H5 CONECT C6 4 O1 C5 1H6 2H6 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 1H19 2H19 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 H29 1 C29 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H2 1 C2 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H13 1 N13 CONECT H12 1 O12 CONECT H17 1 O17 END HET DBD 45 HETNAM DBD 7-(1,1-DIOXO-1H-BENZO[D]ISOTHIAZOL-3-YLOXYMETHYL)-2- HETNAM 2 DBD (OXALYL-AMINO)-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3- HETNAM 3 DBD CARBOXYLIC 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 C10 C14 N15 CONECT N15 3 C15 1H15 2H15 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 3HNG CONECT PG 4 N3G O1G O2G N3B CONECT O1G 2 PG 1HOG CONECT O2G 1 PG CONECT N3B 3 PG PB 3HNB CONECT PB 4 N3B O1B O2B O3A CONECT O1B 2 PB 1HOB CONECT O2B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5* CONECT O1A 2 PA 1HOA CONECT O2A 1 PA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN2 2HN2 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 HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H8 1 C8 CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT HO2* 1 O2* CONECT HO3* 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 1HOA 1 O1A CONECT 1HOB 1 O1B CONECT 1HOG 1 O1G CONECT 3HNB 1 N3B CONECT 3HNG 1 N3G CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT 1H15 1 N15 CONECT 2H15 1 N15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET DBG 74 HETSYN DBG DABP-GPPNHP HETNAM DBG 3-AMINOBENZOPHENONE-4-YL- HETNAM 2 DBG AMINOHYDROXYPHOSPHINYLAMINOPHOSPHONIC ACID-GUANYLATE HETNAM 3 DBG 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 HC15 1 C15 CONECT HC12 1 C12 CONECT HC9 1 C9 CONECT HO6 1 O6 CONECT HO3 1 O3 CONECT HO17 1 O17 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' 1H5' 2H5' C4' CONECT C4' 4 C5' H4' O4' C3' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' H1' N1 C2' CONECT N1 3 C1' C8 C2 CONECT C8 3 N1 C7 C9 CONECT C7 3 C8 H7 C6 CONECT C6 3 C7 C11 C5 CONECT C11 4 C6 1H11 2H11 3H11 CONECT C10 41H10 2H10 3H10 C5 CONECT C5 3 C6 C10 C4 CONECT C4 3 C5 H4 C9 CONECT C9 3 C8 C4 N3 CONECT N3 2 C9 C2 CONECT C2 3 N1 N3 H2 CONECT C2' 4 C1' H2' O2' C3' CONECT O2' 2 C2' 1HO2 CONECT C3' 4 O3' C4' C2' H3' CONECT O3P 2 P HO3 CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H7 1 C7 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H2' 1 C2' CONECT 1HO2 1 O2' CONECT H3' 1 C3' CONECT HO3 1 O3P CONECT HO2 1 O2P CONECT HO5 1 O5' END HET DBI 43 HETSYN DBI DIMETHYLBENZIMIDAZOLE-NUCLEOTIDE HETNAM DBI PHOSPHORIC ACID MONO-[5-(5,6-DIMETHYL-BENZOIMIDAZOL-1- HETNAM 2 DBI YL)-4-HYDROXY-2-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-YL] HETNAM 3 DBI ESTER FORMUL DBI C14 H19 N2 O7 P1 RESIDUE DBL 156 CONECT C1 4 N2 1HC 2HC 3HC CONECT N2 3 C1 C3 2HN CONECT C3 4 N2 C4 C6 HA CONECT C4 3 C3 O5 N10 CONECT O5 1 C4 CONECT C6 4 C3 C7 1HC6 2HC6 CONECT C7 4 C6 C8 C9 7HC CONECT C8 4 C7 1HA 2HB 3HD CONECT C9 4 C7 1HB 2HD 3HE CONECT N10 3 C4 C11 1HN0 CONECT CL1 1 C19 CONECT CL2 1 C64 CONECT C11 4 N10 C12 C14 1HC1 CONECT C12 3 C11 O13 N24 CONECT O13 1 C12 CONECT C14 4 C11 O15 C16 1HC4 CONECT O15 2 C14 1HO5 CONECT C16 3 C14 C17 C18 CONECT C17 3 C16 C19 1HC7 CONECT C18 3 C16 C20 1HC8 CONECT C19 3CL1 C17 C21 CONECT C20 3 C18 C21 2HC0 CONECT C21 3 C19 C20 O22 CONECT O22 2 C21 C40 CONECT N24 3 C12 C25 2HN4 CONECT C25 4 N24 C26 C28 2HC5 CONECT C26 3 C25 O27 N32 CONECT O27 1 C26 CONECT C28 4 C25 C29 1H28 2H28 CONECT C29 3 C28 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 1H31 2H31 CONECT N32 3 C26 C33 3HN2 CONECT C33 4 N32 C34 C36 3HC3 CONECT C34 3 C33 O35 N43 CONECT O35 1 C34 CONECT C36 3 C33 C37 C38 CONECT C37 3 C36 C39 3HC7 CONECT C38 3 C36 C40 3HC8 CONECT C39 3 C37 C41 O66 CONECT C40 3 O22 C38 C41 CONECT C41 3 C39 C40 O42 CONECT O42 2 C41 4HO2 CONECT N43 3 C34 C44 4HN3 CONECT C44 4 N43 C45 C47 4HC4 CONECT C45 3 C44 O46 N54 CONECT O46 1 C45 CONECT C47 3 C44 C48 C49 CONECT C48 3 C47 C50 4HC8 CONECT C49 3 C47 C51 4HC9 CONECT C50 3 C48 C52 C73 CONECT C51 3 C49 C52 5HC1 CONECT C52 3 C50 C51 O53 CONECT O53 2 C52 5HO3 CONECT N54 3 C45 C55 5HN4 CONECT C55 4 N54 C56 C58 5HC5 CONECT C56 3 C55 O57 N68 CONECT O57 1 C56 CONECT C58 4 C55 O59 C60 5HC8 CONECT O59 2 C58 C1' CONECT C60 3 C58 C61 C62 CONECT C61 3 C60 C63 6HC1 CONECT C62 3 C60 C64 6HC2 CONECT C63 3 C61 C65 6HC3 CONECT C64 3CL2 C62 C65 CONECT C65 3 C63 C64 O66 CONECT O66 2 C39 C65 CONECT N68 3 C56 C69 6HN8 CONECT C69 4 N68 C70 C72 6HC9 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 7HC4 CONECT C75 3 C73 C76 O79 CONECT C76 3 C75 C77 7HC6 CONECT C77 3 C74 C76 O78 CONECT O78 2 C77 7HO8 CONECT O79 2 C75 7HO9 CONECT O80 2 C70 8HO0 CONECT C1' 4 O59 C2' O6' 1HC' CONECT C2' 4 C1' C3' 1H2' 2H2' CONECT 1HC 1 C1 CONECT C3' 4 C2' C4' C7' N8' CONECT 2HC 1 C1 CONECT C4' 4 C3' C5' O9' O1" CONECT 3HC 1 C1 CONECT C5' 4 C4' O6' C2" 5HC' CONECT 2HN 1 N2 CONECT HA 1 C3 CONECT O6' 2 C1' C5' CONECT C7' 4 C3' 1H7' 2H7' 3H7' CONECT 1HC6 1 C6 CONECT N8' 3 C3' 1H8' 2H8' CONECT 2HC6 1 C6 CONECT O9' 2 C4' OH9' CONECT 1HN0 1 N10 CONECT O1" 2 C4' 1HO" CONECT 7HC 1 C7 CONECT C2" 4 C5' 1H2" 2H2" 3H2" CONECT 1HA 1 C8 CONECT 2HB 1 C8 CONECT 3HD 1 C8 CONECT 1HB 1 C9 CONECT 2HD 1 C9 CONECT 3HE 1 C9 CONECT 1HC1 1 C11 CONECT 1HC4 1 C14 CONECT 2HN4 1 N24 CONECT 1HO5 1 O15 CONECT 1HC7 1 C17 CONECT 1HC8 1 C18 CONECT 2HC0 1 C20 CONECT 2HC5 1 C25 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3HN2 1 N32 CONECT 1H31 1 N31 CONECT 2H31 1 N31 CONECT 3HC3 1 C33 CONECT 4HN3 1 N43 CONECT 3HC7 1 C37 CONECT 3HC8 1 C38 CONECT 4HO2 1 O42 CONECT 4HC4 1 C44 CONECT 5HN4 1 N54 CONECT 4HC8 1 C48 CONECT 4HC9 1 C49 CONECT 5HC1 1 C51 CONECT 5HO3 1 O53 CONECT 5HC5 1 C55 CONECT 5HC8 1 C58 CONECT 6HN8 1 N68 CONECT 1HC' 1 C1' CONECT 6HC1 1 C61 CONECT 6HC2 1 C62 CONECT 6HC3 1 C63 CONECT 6HC9 1 C69 CONECT 8HO0 1 O80 CONECT 7HC4 1 C74 CONECT 7HC6 1 C76 CONECT 7HO9 1 O79 CONECT 7HO8 1 O78 CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT 3H7' 1 C7' CONECT 1H8' 1 N8' CONECT 2H8' 1 N8' CONECT 5HC' 1 C5' CONECT 1HO" 1 O1" CONECT 1H2" 1 C2" CONECT 2H2" 1 C2" CONECT 3H2" 1 C2" CONECT OH9' 1 O9' END HET DBL 156 HETNAM DBL DEGLUCOBALHIMYCIN FORMUL DBL C60 H65 N9 O20 CL2 RESIDUE DBM 36 CONECT O5' 2 H5' C5' CONECT C5' 4 O5' H1 C6' C4' CONECT C6' 4 C5' 1H6' 2H6' 3H6' CONECT C4' 4 C5' H4' O4' C3' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' H1' N9 C2' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 H8 N7 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 H2 N1 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 C7 CONECT C7 4 C6 1H7 2H7 3H7 CONECT C2' 4 C1' H2' O2' C3' CONECT O2' 2 C2' H3 CONECT C3' 4 C4' C2' H3' O3' CONECT O3' 2 C3' H4 CONECT H5' 1 O5' CONECT H1 1 C5' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 3H6' 1 C6' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 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 1H27 2H27 CONECT C28 4 C27 N23 1H28 2H28 CONECT C29 4 C30 N25 1H29 2H29 CONECT C30 4 C29 N26 1H30 2H30 CONECT C1 3 C15 C5 S2 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 C20 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C24 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C13 N23 N22 CONECT N22 3 C27 C21 H22 CONECT N23 2 C28 C21 CONECT C24 3 C18 N26 N25 CONECT N25 3 C29 C24 H25 CONECT N26 2 C30 C24 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT H25 1 N25 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H10 1 N10 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H11 1 C11 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H22 1 N22 END HET DBN 50 HETSYN DBN DB819 HETNAM DBN 6-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-2-{5-[4-(4,5-DIHYDRO- HETNAM 2 DBN 1H-IMIDAZOL-2-YL)PHENYL]THIEN-2-YL}-1H-BENZIMIDAZOLE FORMUL DBN C23 H20 N6 S1 RESIDUE DBO 70 CONECT N1 3 C3 HN1 C45 CONECT C3 4 N1 C5 H3 C31 CONECT C5 4 C3 O7 H5 C9 CONECT O7 2 C5 HO7 CONECT C9 4 C5 1H9 2H9 N12 CONECT N12 3 C9 H12 C14 CONECT C14 4 N12 1H14 2H14 C17 CONECT C17 3 C14 C18 C25 CONECT C18 3 C17 H18 C20 CONECT C20 3 C18 C21 C27 CONECT C21 3 C20 H21 C23 CONECT C23 3 C21 H23 C25 CONECT C25 3 C17 C23 H25 CONECT C27 4 C20 1H27 2H27 3H27 CONECT C31 4 C3 1H31 2H31 C34 CONECT C34 3 C31 C35 C43 CONECT C35 3 C34 H35 C37 CONECT C37 3 C35 H37 C39 CONECT C39 3 C37 H39 C41 CONECT C41 3 C39 H41 C43 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 H48 C50 CONECT C50 3 C48 C51 C58 CONECT C51 3 C50 O60 C52 CONECT C52 3 C51 H52 C54 CONECT C54 3 C52 H54 C56 CONECT C56 3 C54 H56 C58 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 H63 C65 CONECT C65 3 C63 H65 C67 CONECT C67 3 C65 H67 C69 CONECT C69 3 C61 C67 H69 CONECT HO7 1 O7 CONECT H5 1 C5 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H12 1 N12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H25 1 C25 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT H3 1 C3 CONECT HN1 1 N1 CONECT H48 1 C48 CONECT H63 1 C63 CONECT H65 1 C65 CONECT H67 1 C67 CONECT H69 1 C69 CONECT H52 1 C52 CONECT H54 1 C54 CONECT H56 1 C56 CONECT H58 1 C58 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H39 1 C39 CONECT H41 1 C41 CONECT H43 1 C43 END HET DBO 70 HETNAM DBO N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHYLBENZYL) HETNAM 2 DBO AMINO]PROPYL}DIBENZO[B,F]OXEPINE-10-CARBOXAMIDE FORMUL DBO C33 H32 N2 O3 RESIDUE DBP 19 CONECT N 3 CB 1HN 1HN2 CONECT CB 4 N CG 1HB1 1HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 1HD1 CONECT CE1 3 CD1 CZ 1HC1 CONECT CD2 3 CG CE2 1HC2 CONECT CE2 3 CD2 CZ NE2 CONECT CZ 3 CE1 CE2 1HCZ CONECT NE2 3 CE2 1HE2 2HE2 CONECT 1HE2 1 NE2 CONECT 2HE2 1 NE2 CONECT 1HN 1 N CONECT 1HC2 1 CD2 CONECT 1HCZ 1 CZ CONECT 1HC1 1 CE1 CONECT 1HD1 1 CD1 CONECT 1HB1 1 CB CONECT 1HB2 1 CB CONECT 1HN2 1 N 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 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C4 3 C5 C3 N1 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 1HN5 2HN5 CONECT N3 3 C11 C10 HN3 CONECT C10 3 C9 N3 O2 CONECT O2 1 C10 CONECT 1HN5 1 N5 CONECT 2HN5 1 N5 CONECT HN3 1 N3 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HN2 1 N2 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HN1 1 N1 END HET DBQ 29 HETNAM DBQ DEBROMOHYMENIALDISINE FORMUL DBQ C11 H11 N5 O2 RESIDUE DBR 72 CONECT C1 4 C5 C2 1H1 2H1 CONECT C2 4 C1 C4 C3 H2 CONECT C3 4 C2 C8 1H3 2H3 CONECT C4 4 C2 C9 1H4 2H4 CONECT C5 4 C1 C6 C7 H5 CONECT C6 4 C5 C8 1H6 2H6 CONECT C7 4 C5 C9 1H7 2H7 CONECT C8 4 C3 C6 C10 H8 CONECT C9 4 C4 C7 C11 C10 CONECT C10 4 C8 C9 1H10 2H10 CONECT C11 4 C9 N12 O17 H11 CONECT N12 3 C11 C13 H12 CONECT C13 4 N12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 N31 1H16 2H16 CONECT O17 1 C11 CONECT N31 3 C16 S33 H31 CONECT S33 4 N31 C18 O32 O34 CONECT O32 1 S33 CONECT O34 1 S33 CONECT N28 3 C28 C29 C27 CONECT C18 3 S33 C23 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C27 C23 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 1H28 2H28 3H28 CONECT C29 4 N28 1H29 2H29 3H29 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H31 1 N31 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H12 1 N12 CONECT H11 1 C11 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H8 1 C8 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H5 1 C5 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H10 1 C10 CONECT 2H10 1 C10 END HET DBR 72 HETNAM DBR ADAMANTANE-1-CARBOXYLIC ACID-5-DIMETHYLAMINO- HETNAM 2 DBR NAPHTHALENE-1-SULFONYLAMINO-BUTYL-AMIDE FORMUL DBR C27 H38 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 1H28 2H28 CONECT O13 2 C28 HO13 CONECT C25 3 C22 O10 O15 CONECT O10 1 C25 CONECT O15 2 C25 HO15 CONECT HO1 1 O1 CONECT HO4 1 O4 CONECT HC7 1 C7 CONECT HC10 1 C10 CONECT HC13 1 C13 CONECT HN1 1 N1 CONECT HC22 1 C22 CONECT 1H28 1 C28 CONECT 2H28 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 HO6 C6 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 H2 N3 CONECT N3 2 C4A C2 CONECT C7 3 C6 C7A O7 CONECT O7 1 C7 CONECT C8 4 C5 1H8 2H8 C9 CONECT C9 4 C8 1H9 2H9 C10 CONECT C10 4 C9 1H10 2H10 C11 CONECT C11 4 C10 1H11 2H11 C12 CONECT C12 4 C11 1H12 2H12 C13 CONECT C13 4 C12 1H13 2H13 C14 CONECT C14 4 C13 1H14 2H14 3H14 CONECT HO6 1 O6 CONECT H2 1 C2 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 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 1HB CONECT CG 4 CB 1HG 2HG 3HG CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 3HG 1 CG CONECT H1 1 N CONECT HXT 1 OXT CONECT H2 1 N 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 1HMA 2HMA 3HMA CONECT CBA 3 CAA 1HBA 2HBA CONECT OA 1 C1A CONECT CHA 3 C4A C1B 1HHA CONECT CAA 3 C3A CBA 1HAA 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 1HHB CONECT CMB 4 C2B 1HMB 2HMB 3HMB CONECT CAB 4 C3B CBB 1HAB 2HAB CONECT CBB 4 CAB CGB 1HBB 2HBB CONECT CGB 3 CBB O1B O2B CONECT O1B 1 CGB CONECT O2B 2 CGB 1H2B CONECT CHC 4 C4C C1D 1HHC 2HHC 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 1HMC 2HMC 3HMC CONECT CAC 4 C2C CBC 1HAC 2HAC CONECT CBC 4 CAC CGC 1HBC 2HBC CONECT CGC 3 CBC O1C O2C CONECT O1C 1 CGC CONECT O2C 2 CGC 1H2C CONECT ND 3 C1D C4D HND CONECT C1D 4 CHC ND C2D 1H1D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 ND C3D OD CONECT CMD 4 C2D 1HMD 2HMD 3HMD CONECT CAD 3 C3D CBD 1HAD CONECT CBD 3 CAD 1HBD 2HBD CONECT OD 1 C4D CONECT 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT 1HAA 1 CAA CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT 1HHA 1 CHA CONECT 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 1H2B 1 O2B CONECT 1HHB 1 CHB CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 1H2C 1 O2C CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT 1HHC 1 CHC CONECT 2HHC 1 CHC CONECT 1H1D 1 C1D CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT 1HBD 1 CBD CONECT 2HBD 1 CBD CONECT 1HAD 1 CAD CONECT HNA 1 NA CONECT HNB 1 NB CONECT HND 1 ND END HET DBV 79 HETNAM DBV 15,16-DIHYDROBILIVERDIN FORMUL DBV C33 H36 N4 O6 RESIDUE DBY 24 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 N1 O3 BR2 RESIDUE DBZ 27 CONECT N 3 CA 1HN 2HN CONECT CA 4 N C CB HA CONECT CB 4 CA NG 1HB 2HB CONECT NG 3 CB CD2 HNG CONECT CD2 3 NG OD2 C1 CONECT OD2 1 CD2 CONECT C1 3 CD2 C6 C2 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 OXT O CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HNG 1 NG CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HXT 1 OXT END HET DBZ 27 HETNAM DBZ 3-(BENZOYLAMINO)-L-ALANINE FORMUL DBZ C10 H12 N2 O3 RESIDUE DC 34 CONECT O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* C1* 1H2* 2H2* 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 1H4 2H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT 1H4 1 N4 CONECT 2H4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3T 1 O3* END HET DC 34 HETNAM DC 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE FORMUL DC C9 H14 N3 O7 P1 RESIDUE DCA 83 CONECT AN1 2AC2 AC6 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN3 AC5 AN9 CONECT AC5 3AC4 AC6 AN7 CONECT AC6 3AN1 AC5 AN6 CONECT AN6 3AC6 AH61 AH62 CONECT AN7 2AC5 AC8 CONECT AC8 3AN7 AN9 AH8 CONECT AN9 3AC4 AC8 AC1* CONECT AC1* 4AN9 AC2* AO4* AH1* CONECT AC2* 4AC1* AC3* AO2* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC3* 4AC2* AC4* AO3* AH3* CONECT AO3* 2AC3* AP3* CONECT AP3* 4AO3* AO7 AO8 AO9 CONECT AO7 1AP3* CONECT AO8 2AP3* 8HOA CONECT AO9 2AP3* 9HOA CONECT AC4* 4AC3* AC5* AO4* AH4* CONECT AO4* 2AC1* AC4* CONECT AC5* 4AC4* AO5* AH51 AH52 CONECT AO5* 2AC5* AP1 CONECT AP1 4AO5* AO1 AO2 AO3 CONECT AO1 1AP1 CONECT AO2 2AP1 2HOA CONECT AO3 2AP1 AP2 CONECT AP2 4AO3 AO4 AO5 AO6 CONECT AO4 1AP2 CONECT AO5 2AP2 5HOA CONECT AO6 2AP2 PC12 CONECT PC11 4PC10 PC12 PC13 PC14 CONECT PC12 4AO6 PC11 1H12 2H12 CONECT PC13 4PC11 1H13 2H13 3H13 CONECT PC14 4PC11 1H14 2H14 3H14 CONECT PC10 4PC11 PC9 PO10 H10 CONECT PO10 2PC10 HO1 CONECT PC9 3PC10 PO9 PN8 CONECT PO9 1PC9 CONECT PN8 3PC9 PC7 HN8 CONECT PC7 4PN8 PC6 1H7 2H7 CONECT PC6 4PC7 PC5 1H6 2H6 CONECT PC5 3PC6 PN4 PO5 CONECT PO5 1PC5 CONECT PN4 3PC5 PC3 HN4 CONECT PC3 4PN4 PC2 1H3 2H3 CONECT PC2 4PC3 1H2 2H2 3H2 CONECT AH2 1AC2 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH8 1AC8 CONECT AH1* 1AC1* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH3* 1AC3* CONECT 8HOA 1AO8 CONECT 9HOA 1AO9 CONECT AH4* 1AC4* CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT 2HOA 1AO2 CONECT 5HOA 1AO5 CONECT 1H12 1PC12 CONECT 2H12 1PC12 CONECT 1H13 1PC13 CONECT 2H13 1PC13 CONECT 3H13 1PC13 CONECT 1H14 1PC14 CONECT 2H14 1PC14 CONECT 3H14 1PC14 CONECT H10 1PC10 CONECT HO1 1PO10 CONECT HN8 1PN8 CONECT 1H7 1PC7 CONECT 2H7 1PC7 CONECT 1H6 1PC6 CONECT 2H6 1PC6 CONECT HN4 1PN4 CONECT 1H3 1PC3 CONECT 2H3 1PC3 CONECT 1H2 1PC2 CONECT 2H2 1PC2 CONECT 3H2 1PC2 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 1H6A 2HCA 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 1H6B 2H6B 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 HO6B 1 O6B CONECT 1H6B 1 C6B CONECT 2H6B 1 C6B CONECT HC5B 1 C5B CONECT HC4B 1 C4B CONECT HO4B 1 O4B CONECT HC3B 1 C3B CONECT HO3B 1 O3B CONECT HC2B 1 C2B CONECT HO2B 1 O2B CONECT HC1B 1 C1B CONECT HC4A 1 C4A CONECT HC5A 1 C5A CONECT 1H6A 1 C6A CONECT 2HCA 1 C6A CONECT HO6A 1 O6A CONECT HC1A 1 C1A CONECT HC2A 1 C2A CONECT HC3A 1 C3A CONECT HO3A 1 O3A 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 N2 O14 F1 RESIDUE DCC 119 CONECT C2 3 N3 H2 N1 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 N7 C6 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 H8 N7 CONECT C10 4 CA9 1H10 2H10 C11 CONECT C11 4 C10 1H11 2H11 C12 CONECT C12 4 C11 1H12 2H12 3H12 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 1HN6 2HN6 CONECT C1' 4 N9 O4' H1' C2' CONECT C2' 4 C1' H2' O2' C3' CONECT O2' 2 C2' H1 CONECT C3' 4 C2' C4' H3' O3' CONECT O3' 2 C3' P3 CONECT C4' 4 C3' C5' H4' O4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' 1H5' 2H5' CONECT O5' 2 C5' P1 CONECT P1 4 O5' O6 O11 O12 CONECT O11 1 P1 CONECT O12 2 P1 H12 CONECT O6 2 P1 P2 CONECT P2 4 O6 O7 O21 O22 CONECT O21 1 P2 CONECT O22 2 P2 H22 CONECT O7 2 P2 CPA CONECT CPA 4 O7 CPB 1HPA 2HPA CONECT CPB 4 CPA CP8 CP7 CP9 CONECT CP8 4 CPB OP3 HP8 CP6 CONECT CP7 4 CPB 1HP7 2HP7 3HP7 CONECT CP9 4 CPB 1HP9 2HP9 3HP9 CONECT OP3 2 CP8 HP3 CONECT CP6 3 CP8 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 HP2 CP5 CONECT CP5 4 NP2 1HP5 2HP5 CP4 CONECT CP4 4 CP5 1HP4 2HP4 CP3 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 HP1 CP2 CONECT CP2 4 NP1 1HP2 2HP2 CP1 CONECT CP1 4 CP2 1HP1 2HP1 S 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 OA1 CA2 CONECT CA2 4 CA1 1HA2 2HA2 CA3 CONECT OA1 1 CA1 CONECT CA3 4 CA2 1HA3 2HA3 CA4 CONECT CA4 4 CA3 1HA4 2HA4 CA5 CONECT CA5 4 CA4 1HA5 2HA5 CA6 CONECT CA6 4 CA5 1HA6 2HA6 CA7 CONECT CA7 4 CA6 1HA7 2HA7 CA8 CONECT CA8 4 CA7 1HA8 2HA8 CA9 CONECT CA9 4 C10 CA8 1HA9 2HA9 CONECT HP3 1 OP3 CONECT HP8 1 CP8 CONECT HP2 1 NP2 CONECT 1HP5 1 CP5 CONECT 2HP5 1 CP5 CONECT 1HP4 1 CP4 CONECT 2HP4 1 CP4 CONECT HP1 1 NP1 CONECT 1HP2 1 CP2 CONECT 2HP2 1 CP2 CONECT 1HP1 1 CP1 CONECT 2HP1 1 CP1 CONECT 1HA2 1 CA2 CONECT 2HA2 1 CA2 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT 1HA4 1 CA4 CONECT 2HA4 1 CA4 CONECT 1HA5 1 CA5 CONECT 2HA5 1 CA5 CONECT 1HA6 1 CA6 CONECT 2HA6 1 CA6 CONECT 1HA7 1 CA7 CONECT 2HA7 1 CA7 CONECT 1HA8 1 CA8 CONECT 2HA8 1 CA8 CONECT 1HA9 1 CA9 CONECT 2HA9 1 CA9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1HP7 1 CP7 CONECT 2HP7 1 CP7 CONECT 3HP7 1 CP7 CONECT 1HP9 1 CP9 CONECT 2HP9 1 CP9 CONECT 3HP9 1 CP9 CONECT 1HPA 1 CPA CONECT 2HPA 1 CPA CONECT H22 1 O22 CONECT H12 1 O12 CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT H32 1 O32 CONECT H33 1 O33 END HET DCC 119 HETNAM DCC DODECYL-COA FORMUL DCC C33 H58 N7 O17 P3 S1 RESIDUE DCD 19 CONECT C5 4 C3 1H5C 2H5C 3H5C CONECT C3 4 C5 N1 1H3C 2H3C 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 1H2C 2H2C CONECT C4 4 C2 1H4C 2H4C 3H4C CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT 3H5C 1 C5 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 3H4C 1 C4 CONECT HS 1 S1 END HET DCD 19 HETNAM DCD DIETHYLCARBAMODITHIOIC ACID FORMUL DCD C5 H11 N1 S2 RESIDUE DCE 8 CONECT CL1 1 C1 CONECT C1 4CL1 C2 1H1 2H1 CONECT C2 4 C1 CL2 1H2 2H2 CONECT CL2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 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 1H7 2H7 CONECT C8 4 C9 C7 O8 H8 CONECT O8 2 C8 HO8 CONECT C2S 4 C3S C1S 1H2S 2H2S CONECT C3S 4 C2S O3S C4S H3S CONECT O3S 2 C3S HO3 CONECT O5S 2 C5S HO5 CONECT C5S 4 O5S C4S 1H5S 2H5S 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT 1H2S 1 C2S CONECT 2H2S 1 C2S CONECT H3S 1 C3S CONECT HO3 1 O3S CONECT HO5 1 O5S CONECT 1H5S 1 C5S CONECT 2H5S 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 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 1H2* 2H2* 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT *HO3 1 O3* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H8 1 C8 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 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 1HZ1 2HZ1 CONECT NZ2 3 CZ 1HZ2 2HZ2 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 1HA1 2HA1 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 1HA5 2HA5 CONECT CA6 4 CA5 1HA6 2HA6 3HA6 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 1H32 2H32 CONECT N33 3 C32 C34 H33 CONECT C34 4 N33 C35 1H34 2H34 CONECT C35 4 C31 C34 1H35 2H35 CONECT HZ 1 CZ CONECT 1HZ1 1 NZ1 CONECT 2HZ1 1 NZ1 CONECT 1HZ2 1 NZ2 CONECT 2HZ2 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 1HA1 1 CA1 CONECT 2HA1 1 CA1 CONECT HA2 1 CA2 CONECT 1HA5 1 CA5 CONECT 2HA5 1 CA5 CONECT 1HA6 1 CA6 CONECT 2HA6 1 CA6 CONECT 3HA6 1 CA6 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H33 1 N33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 END HET DCH 63 HETNAM DCH 3-(7-DIAMINOMETHYL-NAPHTHALEN-2-YL)-PROPIONIC ACID HETNAM 2 DCH ETHYL ESTER FORMUL DCH C26 H31 N3 O3 RESIDUE DCI 19 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB 1HA 2HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB CD1 1HG1 2HG1 CONECT CG2 4 CB 1HG2 2HG2 3HG2 CONECT CD1 4 CG1 1HD 2HD 3HD CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT HB 1 CB CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 1 CG2 CONECT 1HD 1 CD1 CONECT 2HD 1 CD1 CONECT 3HD 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 1HN 2HN CONECT CA 4 N C CB HA CONECT C 4 CA OXT 1HC 2HC CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG 1HD1 2HD1 3HD1 CONECT CD2 4 CG 1HD2 2HD2 3HD2 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 1 CD2 CONECT HG 1 CG CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HC 1 C CONECT 2HC 1 C CONECT 1HN 1 N CONECT 2HN 1 N 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 1HN4 2HN4 CONECT C1* 4 N1 C2* O4* H1* CONECT C2* 4 C1* C3* 1H2* 2H2* 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* 1H5* 2H5* CONECT O5* 2 C5* P CONECT P 4 O5* O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOP 1 O2P CONECT 3HOP 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 H3 1 C3 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H17 1 O17 END HET DCN 24 HETNAM DCN DICLOSAN FORMUL DCN C12 H8 O2 CL2 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 1H3 2H3 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 1H3 1 C3 CONECT 2H3 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 O5 CL2 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 1HN4 2HN4 CONECT C1* 4 N1 C2* O4* H1* CONECT C2* 4 C1* C3* 1H2* 2H2* 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* 1H5* 2H5* CONECT O5* 2 C5* PA CONECT PA 4 O5* O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG 2HOG CONECT O3G 2 PG 3HOG CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 2HOG 1 O2G CONECT 3HOG 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 1H2A 2H2A 3H2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N 1H4A 2H4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P 1H5A 2H5A CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT N 3 C4A CA HN CONECT CA 4 N CB C HA CONECT C 3 CA ND O CONECT O 1 C CONECT ND 3 C OG HND CONECT OG 2 ND CB CONECT CB 4 CA OG 1HB 2HB CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT HO3 1 O3 CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT H6 1 C6 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT HN 1 N CONECT HA 1 CA CONECT HND 1 ND CONECT 1HB 1 CB CONECT 2HB 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- HETNAM 2 DCS YLMETHYL]-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 1HN4 2HN4 CONECT C1* 4 N1 C2* O4* H1* CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C3* 4 C2* C4* 1H3* 2H3* CONECT C4* 4 C3* O4* C5* H4* CONECT O4* 2 C1* C4* CONECT C5* 4 C4* O5* 1H5* 2H5* CONECT O5* 2 C5* PA CONECT PA 4 O5* O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG 2HOG CONECT O3G 2 PG 3HOG CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT 1H3* 1 C3* CONECT 2H3* 1 C3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 2HOG 1 O2G CONECT 3HOG 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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 N12 1H11 2H11 CONECT N12 4 C11 C13 C14 C15 CONECT C13 4 N12 1H13 2H13 3H13 CONECT C14 4 N12 1H14 2H14 3H14 CONECT C15 4 N12 1H15 2H15 3H15 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 1H36 2H36 CONECT N37 3 C27 1H37 2H37 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H16 1 C16 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT 1H37 1 N37 CONECT 2H37 1 N37 CONECT 1H36 1 N36 CONECT 2H36 1 N36 END HET DCU 80 HETSYN DCU DECIDIUM HETNAM DCU 3,8-DIAMINO-5,10'-(TRIMETHYLAMMONIUM)DECYL-6-PHENYL HETNAM 2 DCU PHENANTHRIDINIUM FORMUL DCU C32 H44 N4 2+ RESIDUE DCY 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 1HB 2HB CONECT SG 2 CB HG CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 1HN4 2HN4 CONECT C1* 4 N1 C2* O4* H1* CONECT C2* 4 C1* C3* 1H2* 2H2* 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* 1H5* 2H5* CONECT O5* 2 C5* 1HO5 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 1HO5 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 1H2 2H2 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 1H6 2H6 3H6 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 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 H1 C2 CONECT C2 4 C1 1H2 2H2 C3 CONECT C3 4 C2 O3 C3M C4 CONECT O3 2 C3 HO3 CONECT C3M 4 C3 1H3M 2H3M 3H3M CONECT C4 4 C3 H4 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 4 O5 C4 H5 C6 CONECT C6 4 C5 1H6 2H6 3H6 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HO3 1 O3 CONECT 1H3M 1 C3M CONECT 2H3M 1 C3M CONECT 3H3M 1 C3M CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 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 1H8 2H8 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 1H8 1 C8 CONECT 2H8 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 HO2 1 O2 END HET DDC 30 HETSYN DDC 5,4'-DIDEOXYFLAVANONE HETNAM DDC 7-HYDROXY-2-PHENYL-CHROMAN-4-ONE FORMUL DDC C15 H12 O3 RESIDUE DDE 45 CONECT N 3 CA 1HN 2HN CONECT CA 4 N C HA CB CONECT C 3 CA OXT O CONECT O 1 C CONECT CB 4 CA 1HB 2HB CG CONECT CG 3 CB CD2 ND1 CONECT ND1 2 CG CE1 CONECT CD2 3 CG HD2 NE2 CONECT CE1 3 ND1 NE2 CAT CONECT NE2 3 CD2 CE1 HE2 CONECT NAD 3 CBI 1HAD 2HAD CONECT CBI 3 NAD CBW OAG CONECT OAG 1 CBI CONECT CBW 4 CBI CAU HBW NCB CONECT NCB 4 CBW CAB CAC CAA CONECT CAB 4 NCB 1HAB 2HAB 3HAB CONECT CAC 4 NCB 1HAC 2HAC 3HAC CONECT CAA 4 NCB 1HAA 2HAA 3HAA CONECT CAU 4 CBW CAT 1HAU 2HAU CONECT CAT 4 CE1 CAU 1HAT 2HAT CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD2 1 CD2 CONECT HE2 1 NE2 CONECT 1HAT 1 CAT CONECT 2HAT 1 CAT CONECT 1HAU 1 CAU CONECT 2HAU 1 CAU CONECT HBW 1 CBW CONECT 1HAD 1 NAD CONECT 2HAD 1 NAD CONECT 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT 3HAB 1 CAB CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 3HAC 1 CAC CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 3HAA 1 CAA END HET DDE 45 HETSYN DDE DIPHTHAMIDE; 2-(3-CARBOXYAMIDO-3-(TRIMETHYLAMMONIO) HETSYN 2 DDE PROPYL)HISTIDINE HETNAM DDE {3-[4-(2-AMINO-2-CARBOXY-ETHYL)-1H-IMIDAZOL-2-YL]-1- HETNAM 2 DDE CARBAMOYL-PROPYL}-TRIMETHYL-AMMONIUM FORMUL DDE C13 H24 N5 O3 RESIDUE DDF 57 CONECT N1 3 C2 C8A HN1 CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 1HN2 2HN2 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 1H5 2H5 CONECT C6 4 C5 C7 C9 H6 CONECT C7 4 C6 N8 1H7 2H7 CONECT N8 3 C7 C8A HN8 CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 C10 1H9 2H9 CONECT C10 4 C9 C14 1H10 2H10 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 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD 2HOE CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT HN1 1 N1 CONECT 1HN2 1 NA2 CONECT 2HN2 1 NA2 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT HN8 1 N8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 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 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 2HOE 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 O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* 1H3* 2H3* CONECT C2* 4 C3* C1* 1H2* 2H2* 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 1H2 2H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H1 1 N1 CONECT 1H2 1 N2 CONECT 2H2 1 N2 CONECT 1H3* 1 C3* CONECT 2H3* 1 C3* 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 N A N B N C N D CONECT N A 3FE C1A C4A CONECT N B 3FE C1B C4B CONECT N C 3FE C1C C4C CONECT N D 3FE C4D C1D CONECT C1A 3 N A CHA C2A CONECT CHA 3 C1A C4D HHA CONECT C4D 3 N D CHA C3D CONECT C1B 3 N B CHB C2B CONECT CHB 3 C1B C4A HHB CONECT C4A 3 N A CHB C3A CONECT C1C 3 N C CHC C2C CONECT CHC 3 C1C C4B HHC CONECT C4B 3 N B CHC C3B CONECT C1D 3 N D CHD C2D CONECT CHD 3 C1D C4C HHD CONECT C4C 3 N C CHD C3C CONECT C2A 3 C1A CAA C3A CONECT CAA 4 C2A CBA 1HAA 2HAA CONECT C3A 3 C4A C2A CMA CONECT CMA 4 C3A 1HMA 2HMA 3HMA CONECT CBA 4 CAA CGA 1HBA 2HBA CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA AHO2 CONECT C2B 3 C1B CMB C3B CONECT CMB 4 C2B 1HMB 2HMB 3HMB CONECT C3B 3 C4B C2B CAB CONECT CAB 3 C3B OCB CBB CONECT OCB 2 CAB BHOC CONECT CBB 3 CAB 1HBB 2HBB CONECT C2C 3 C1C CMC C3C CONECT CMC 4 C2C 1HMC 2HMC 3HMC CONECT C3C 3 C4C C2C CAC CONECT CAC 3 C3C OCC CBC CONECT OCC 1 CAC CONECT CBC 4 CAC 1HBC 2HBC 3HBC CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D 1HMD 2HMD 3HMD CONECT C3D 3 C4D C2D CAD CONECT CAD 4 C3D CBD 1HAD 2HAD CONECT CBD 4 CAD CGD 1HBD 2HBD CONECT CGD 3 CBD O1D O2D CONECT O1D 2 CGD DHO1 CONECT O2D 1 CGD CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT AHO2 1 O2A CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT BHOC 1 OCB CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 3HBC 1 CBC CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HBD 1 CBD CONECT 2HBD 1 CBD CONECT DHO1 1 O1D END HET DDH 77 HETSYN DDH DIACETYLDEUTEROHEME HETNAM DDH [7,12-DEACETYL-3,8,13,17-TETRAMETHYL-21H,23H-PORPHINE- HETNAM 2 DDH 2,18-DIPROPANOATO(2-)-N21,N22,N23,N24]-IRON FORMUL DDH C34 H32 N4 O6 FE1 RESIDUE DDI 70 CONECT N 3 C27 1HN 2HN CONECT C27 4 N C26 H27 C28 CONECT C28 4 C27 H28 O4 C29 CONECT O4 2 C28 HO4 CONECT C29 4 C28 C30 H29 O5 CONECT O5 2 C29 HO5 CONECT C30 4 C29 C31 H30 O7 CONECT C31 4 C30 O6 H31A H31B CONECT O6 2 C31 HO6 CONECT O7 2 C30 C26 CONECT C26 4 C27 O7 H26 O3 CONECT O3 2 C26 C25 CONECT C25 4 O3 H25 C24 C9 CONECT C24 4 C25 H24A H24B C12 CONECT C12 4 C24 H12 C13 C11 CONECT C11 4 C12 C23 H11 C9 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 C8 C10 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 HO6 1 O6 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H30 1 C30 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H11 1 C11 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H27 1 C27 CONECT 1HN 1 N CONECT 2HN 1 N CONECT H28 1 C28 CONECT HO4 1 O4 CONECT H29 1 C29 CONECT HO5 1 O5 END HET DDI 70 HETNAM DDI SPIRO[NAPHTHALENE-2(3H),3'(10'H)-PENTALENO[1,2-B] HETNAM 2 DDI NAPHTHALENE]-3,10'-DIONE, 2'-[(2-AMINO-2-DEOXY-B-D- HETNAM 3 DDI GULOPYRANOSYL)OXY]-1,1',2',3'A,4,10'A-HEXAHYDRO-,(2'R, HETNAM 4 DDI 3'AS,10'AR)-(9CI) FORMUL DDI C31 H31 N1 O7 RESIDUE DDL 22 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 C3 1H2 2H2 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 1H6 2H6 3H6 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 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 1HC1 2HC1 CONECT C4 4 C3 C5 O4 HC4 CONECT C5 4 C4 C6 N5 HC5 CONECT C6 4 C5 O6 1HC6 2HC6 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 HO6 1 O6 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 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 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT HN5 1 N5 CONECT HC5 1 C5 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 O3P 1 P CONECT P 4 O3P O5* O1P O2P CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* O4* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H1 CONECT C2* 4 C3* C1* 1H2* 2H2* CONECT C1* 4 O4* C2* N1 H1* CONECT N1 3 C1* C6 C2 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 HO4 1 O4 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H1 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H1P 1 O1P CONECT H2P 1 O2P END HET DDN 35 HETSYN DDN ((2R,3S,5R)-3-HYDROXY-5-(4-HYDROXY-2-OXO-3,4- HETSYN 2 DDN DIHYDROPYRIMIDIN-1(2H)-YL)-TETRAHYDROFURAN-2-YL)METHYL HETSYN 3 DDN DIHYDROGEN PHOSPHATE HETNAM DDN 3,4-DIHYDRO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE FORMUL DDN C9 H15 N2 O8 P1 RESIDUE DDO 23 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C 1HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG CE 1HD 2HD CONECT CE 4 CD OZ 1HE 2HE CONECT OZ 2 CE HOZ CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT HOZ 1 OZ 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 1H7 2H7 CONECT C4 3 C5 N3 O9 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 1H2 2H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 O6 CONECT O6 2 C6 1H6 CONECT O9 2 C4 1H9 CONECT 1H6 1 O6 CONECT 1H7 1 N7 CONECT 2H7 1 N7 CONECT 1H9 1 O9 CONECT 1H2 1 N2 CONECT 2H2 1 N2 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 1HM1 2HM1 3HM1 CONECT CM2 4 N1 1HM2 2HM2 3HM2 CONECT C1 4 N1 C2 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 1H10 2H10 3H10 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1HM1 1 CM1 CONECT 2HM1 1 CM1 CONECT 3HM1 1 CM1 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 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 1HC9 2HC9 3HC9 CONECT C10 4 N1 1H10 2H10 3H10 CONECT N1 3 C1 C9 C10 CONECT C11 4 C12 C13 N HC11 CONECT C12 3 C11 OC1 OC2 CONECT C13 4 C11 C14 1H13 2H13 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* C8A* N1* CONECT C2* 3 C1* C3* 1H2* CONECT C3* 3 C2* C4* 1H3* CONECT C4* 3 C3* C4A* 1H4* CONECT C4A* 3 C4* C5* C8A* CONECT C5* 3 S* C4A* C6* CONECT C6* 3 C5* C7* 1H6* CONECT C7* 3 C6* C8* 1H7* CONECT C8* 3 C7* C8A* 1H8* CONECT C8A* 3 C1* C4A* C8* CONECT C9* 4 N1* 1H9* 2H9* 3H9* CONECT C10* 4 N1* 1H** 2H** 3H** CONECT N1* 3 C1* C9* C10* CONECT 1H9* 1 C9* CONECT 2H9* 1 C9* CONECT 3H9* 1 C9* CONECT 1H** 1C10* CONECT 2H** 1C10* CONECT 3H** 1C10* CONECT 1H2* 1 C2* CONECT 1H3* 1 C3* CONECT 1H4* 1 C4* CONECT 1H8* 1 C8* CONECT 1H7* 1 C7* CONECT 1H6* 1 C6* CONECT HC18 1 C18 CONECT HC19 1 C19 CONECT HC15 1 C15 CONECT HC16 1 C16 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT HC11 1 C11 CONECT HXT 1 OC2 CONECT H 1 N CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC4 1 C4 CONECT HC3 1 C3 CONECT HC2 1 C2 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 3HC9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 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* 1H2* 2H2* 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* 1H5* 2H5* 3H5* CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3H5* 1 C5* END HET DDU 27 HETNAM DDU 2'-5'DIDEOXYURIDINE FORMUL DDU C9 H12 N2 O4 RESIDUE DDX 21 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 HO1* 1 O1* CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P 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 N3 N4 CONECT PB 4 O3B O1B O2B O3A CONECT PA 4 O3A O1A O2A O5* CONECT C2 3 N3 N1 O2 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* 1H5* 2H5* C4* CONECT C4* 4 C5* H4* O4* C3* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* 1H3* 2H3* CONECT C2* 4 C3* C1* 1H2* 2H2* CONECT C1* 4 O4* C2* H1* N1 CONECT N1 3 C2 C1* C6 CONECT C6 3 C5 N1 H6 CONECT N4 3 C4 1HN4 2HN4 CONECT N3 2 C4 C2 CONECT H1B 1 O1B CONECT H2B 1 O2B CONECT H2A 1 O2A CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H6 1 C6 CONECT H5 1 C5 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT 1H3* 1 C3* CONECT 2H3* 1 C3* 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 1HAA 2HAA 3HAA CONECT CAC 4 CAA CAE 1HAC 2HAC CONECT CAE 4 CAC CAG 1HAE 2HAE CONECT CAG 4 CAE CAI 1HAG 2HAG CONECT CAI 4 CAG CAK 1HAI 2HAI CONECT CAK 4 CAI CAJ 1HAK 2HAK CONECT CAJ 4 CAK CAH 1HAJ 2HAJ CONECT CAH 4 CAJ CAF 1HAH 2HAH CONECT CAF 4 CAH CAD 1HAF 2HAF CONECT CAD 4 CAF OAB 1HAD 2HAD CONECT OAB 2 CAD HAB CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 3HAA 1 CAA CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 1HAE 1 CAE CONECT 2HAE 1 CAE CONECT 1HAG 1 CAG CONECT 2HAG 1 CAG CONECT 1HAI 1 CAI CONECT 2HAI 1 CAI CONECT 1HAK 1 CAK CONECT 2HAK 1 CAK CONECT 1HAJ 1 CAJ CONECT 2HAJ 1 CAJ CONECT 1HAH 1 CAH CONECT 2HAH 1 CAH CONECT 1HAF 1 CAF CONECT 2HAF 1 CAF CONECT 1HAD 1 CAD CONECT 2HAD 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 N1 N6 CONECT N6 3 C6 1HN6 2HN6 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 1H1* 2H1* C2* CONECT C2* 4 C1* H2* O2* C3* CONECT O2* 2 C2* 2HO* CONECT C3* 4 C2* H3* O3* C4* CONECT O3* 2 C3* 3HO* CONECT C4* 3 C3* O OXT CONECT O 1 C4* CONECT OXT 2 C4* HXT CONECT H8 1 C8 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H2 1 C2 CONECT 1H1* 1 C1* CONECT 2H1* 1 C1* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H3* 1 C3* CONECT 3HO* 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 1H7 2H7 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 1H14 2H14 CONECT C15 4 C14 1H15 2H15 3H15 CONECT O16 2 C1 C13 CONECT O17 1 C1 CONECT C18 4 C2 1H18 2H18 3H18 CONECT O19 2 C3 HO9 CONECT C20 4 C4 1H20 2H20 3H20 CONECT O21 2 C5 HO1 CONECT C22 4 C6 1H22 2H22 3H22 CONECT C23 4 C8 1H23 2H23 3H23 CONECT O24 1 C9 CONECT C25 4 C10 1H25 2H25 3H25 CONECT O26 2 C11 HO6 CONECT C27 4 C12 1H27 2H27 3H27 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT HO9 1 O19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT HO1 1 O21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT HO6 1 O26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 END HET DEB 65 HETNAM DEB 6-DEOXYERYTHRONOLIDE B FORMUL DEB C21 H38 O6 RESIDUE DEC 32 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 3 C9 O3 O4 CONECT O3 1 C10 CONECT O4 2 C10 HO4 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT HO2 1 O2 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 1H10 2H10 CONECT C11 4 C10 N12 1H11 2H11 CONECT N12 3 C11 C13 C14 CONECT C13 4 N12 1H13 2H13 3H13 CONECT C14 4 N12 1H14 2H14 3H14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT HO7 1 O7 CONECT HO3 1 O3 CONECT HO1 1 O1 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 1H11 2H11 CONECT C12 4 C11 1H12 2H12 3H12 CONECT C1 3 C6 C5 C4 CONECT C4 3 C1 N3 C9 CONECT C9 4 C4 1H9 2H9 3H9 CONECT C5 3 C1 C10 N2 CONECT C10 4 C5 1H10 2H10 3H10 CONECT N2 3 C5 N3 HN2 CONECT N3 2 C4 N2 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT HN2 1 N2 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 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 FE 6 O11 O12 O21 O22 O31 O32 CONECT O11 2FE N11 CONECT O12 2FE C11 CONECT O21 2FE N21 CONECT O22 2FE C21 CONECT O31 2FE N31 CONECT O32 2FE C31 CONECT N11 3 O11 C11 C39 CONECT C11 3 O12 N11 C12 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 3 C13 O13 N12 CONECT O13 1 C14 CONECT N12 3 C14 C15 NH12 CONECT C15 4 N12 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C18 4 C17 C19 1H18 2H18 CONECT C17 4 C16 C18 1H17 2H17 CONECT C19 4 C18 N21 1H19 2H19 CONECT N21 3 O21 C19 C21 CONECT C21 3 O22 N21 C22 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 3 C23 O23 N22 CONECT O23 1 C24 CONECT N22 3 C24 C25 NH22 CONECT C25 4 N22 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 4 C28 N31 1H29 2H29 CONECT N31 3 O31 C29 C31 CONECT C31 3 O32 N31 C32 CONECT C32 4 C31 C33 1H32 2H32 CONECT C39 4 N11 C40 1H39 2H39 CONECT C33 4 C32 1H33 2H33 3H33 CONECT C40 4 C39 C41 1H40 2H40 CONECT C41 4 C40 C42 1H41 2H41 CONECT C42 4 C41 C43 1H42 2H42 CONECT C43 4 C42 N44 1H43 2H43 CONECT N44 3 C43 O45 NH44 CONECT O45 2 N44 S46 CONECT S46 4 O45 O47 O48 C49 CONECT O47 1 S46 CONECT O48 1 S46 CONECT C49 4 S46 1H49 2H49 3H49 CONECT NH44 1 N44 CONECT NH12 1 N12 CONECT NH22 1 N22 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 3H49 1 C49 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H32 1 C32 CONECT 2H32 1 C32 END HET DEF 95 HETNAM DEF DESFERAL FORMUL DEF C27 H49 N6 O11 FE1 S1 RESIDUE DEG 36 CONECT C3' 4 C2' 1H3' 2H3' C4' CONECT C4' 4 C3' 1H4' 2H4' 3H4' CONECT C1' 4 O1 1H1' 2H1' C2' CONECT C2' 4 C3' C1' 1H2' 2H2' CONECT C2 4 C3 O2 H2 C1 CONECT O2 2 C2 HA CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 HC CONECT C5 4 C4 C6 O5 H5 CONECT O5 2 C5 C1 CONECT C6 4 C5 O6 1H6C 2H6C CONECT O6 2 C6 H6 CONECT O1 2 C1' C1 CONECT C1 4 C2 O5 O1 H1 CONECT 1H4' 1 C4' CONECT 2H4' 1 C4' CONECT 3H4' 1 C4' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' 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 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT H6 1 O6 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 1HC4 2HC4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 1H6 2H6 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' 1H6' 2H6' 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 1HC4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT 2HC4 1 C4 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 1H6' 1 C6' CONECT 2H6' 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 1HCM 2HCM CONECT C1 4 C2 O1 1HC1 2HC1 CONECT C2 4 C1 C3 1HC2 2HC2 CONECT C3 4 C2 C4 1HC3 2HC3 CONECT C4 4 C3 C5 1HC4 2HC4 CONECT C5 4 C4 C6 1HC5 2HC5 CONECT C6 4 C5 C7 1HC6 2HC6 CONECT C7 4 C6 C8 1HC7 2HC7 CONECT C8 4 C7 C9 1HC8 2HC8 CONECT C9 4 C8 C10 1HC9 2HC9 CONECT C10 4 C9 1H10 2H10 3H10 CONECT O1 2 CM C1 CONECT O5 2 CM HO5 CONECT HO5 1 O5 CONECT 1HCM 1 CM CONECT 2HCM 1 CM CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 END HET DEM 37 HETNAM DEM DECYLOXY-METHANOL FORMUL DEM C11 H24 O2 RESIDUE DEN 17 CONECT C1 4 C2 C8 1H1 2H1 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 1H1 1 C1 CONECT 2H1 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 C9 C1 C8 CONECT C1 3 N1 O2 C2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 H4 C5 CONECT C5 3 C4 H5 C6 CONECT C6 3 C5 H6 C7 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 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C28 H11 C12 CONECT C12 4 C11 1H12 2H12 C13 CONECT C13 3 C12 O3 C14 CONECT O3 1 C13 CONECT C14 3 C13 C19 C15 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 C25 C21 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 1H26 2H26 C27 CONECT C27 4 C26 1H27 2H27 3H27 CONECT C28 3 C11 O5 O6 CONECT O5 2 C28 HO5 CONECT O6 1 C28 CONECT HO5 1 O5 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H25 1 C25 CONECT H24 1 C24 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT H22 1 C22 CONECT H21 1 C21 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 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 18 CONECT C1 4 C2 O1 1H1 2H1 CONECT C2 4 C1 1H2 2H2 3H2 CONECT C3 4 C4 O2 1H3 2H3 CONECT C4 4 C3 1H4 2H4 3H4 CONECT O1 2 C1 P CONECT O2 2 C3 P CONECT O3 1 P CONECT P 3 O1 O2 O3 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 END HET DEP 18 HETNAM DEP DIETHYLPHOSPHONO GROUP FORMUL DEP C4 H10 O3 P1 RESIDUE DEQ 74 CONECT C1 3 C2 C5 1H1 CONECT C2 3 C1 C3 1H2 CONECT C3 3 C2 C4 1H3 CONECT C4 3 C3 C6 1H4 CONECT C5 3 C1 C6 N1 CONECT C6 3 C4 C5 C7 CONECT C7 3 C6 C8 N4 CONECT C8 3 C7 C9 1H8 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 1H13 CONECT C14 3 C10 C13 N3 CONECT C15 3 C10 C16 1H15 CONECT C16 3 C15 C17 1H16 CONECT C17 3 C16 C18 1H17 CONECT C18 3 C11 C17 1H18 CONECT C19 4 N2 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 4 N1 C27 1H28 2H28 CONECT C30 4 C9 1H30 2H30 3H30 CONECT C29 4 C12 1H29 2H29 3H29 CONECT N4 3 C7 1HN4 2HN4 CONECT N3 3 C14 1HN3 2HN3 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT 1H8 1 C8 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H4 1 C4 CONECT 1H3 1 C3 CONECT 1H2 1 C2 CONECT 1H1 1 C1 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H13 1 C13 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT 1H15 1 C15 CONECT 1H16 1 C16 CONECT 1H17 1 C17 CONECT 1H18 1 C18 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 1H4 2H4 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 HP2 1 O2P CONECT HP3 1 O3P CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT HOH 1 OH2 END HET DER 22 HETNAM DER D-4-PHOSPHOERYTHRONIC ACID FORMUL DER C4 H9 O8 P1 RESIDUE DES 40 CONECT CP9 4 CP8 1HP9 2HP9 3HP9 CONECT CP8 4 CP9 CP7 1HP8 2HP8 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 3HOP 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 3HO CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 1H9 2H9 3H9 CONECT 1HP9 1 CP9 CONECT 2HP9 1 CP9 CONECT 3HP9 1 CP9 CONECT 1HP8 1 CP8 CONECT 2HP8 1 CP8 CONECT HP1 1 CP1 CONECT HP2 1 CP2 CONECT 3HOP 1 OP3 CONECT HP4 1 CP4 CONECT HP5 1 CP5 CONECT H5 1 C5 CONECT H4 1 C4 CONECT 3HO 1 O3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 END HET DES 40 HETNAM DES DIETHYLSTILBESTROL FORMUL DES C18 H20 O2 RESIDUE DET 44 CONECT N 4 O C1 CM1 CM2 CONECT O 1 N CONECT CM1 4 N 1HM1 2HM1 3HM1 CONECT CM2 4 N 1HM2 2HM2 3HM2 CONECT C1 4 N C2 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT 1HM1 1 CM1 CONECT 2HM1 1 CM1 CONECT 3HM1 1 CM1 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 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 C2B 1HMB 2HMB 3HMB CONECT CMC 4 C2C 1HMC 2HMC 3HMC CONECT CMA 4 C3A 1HMA 2HMA 3HMA CONECT CMD 4 C2D 1HMD 2HMD 3HMD CONECT CAA 4 C2A 1HAA 2HAA CBA CONECT CBA 4 CAA 1HBA 2HBA CGA CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT CAD 4 CBD 1HAD 2HAD C3D CONECT CBD 4 CAD CGD 1HBD 2HBD CONECT CGD 3 CBD O2D O1D CONECT O1D 1 CGD CONECT C2A 3 CAA C1A C3A CONECT C3A 3 CMA C2A C4A CONECT C4A 3 C3A CHB N A CONECT N A 3 C4A CO C1A CONECT C1A 3 C2A N A CHA CONECT CHB 3 C4A HHB C1B CONECT C1B 3 CHB C2B N B CONECT C2B 3 CMB C1B C3B CONECT C3B 3 C2B H3B C4B CONECT C4B 3 C3B CHC N B CONECT N B 3 C1B C4B CO CONECT CHC 3 C4B HHC C1C CONECT C1C 3 CHC C2C N C CONECT C2C 3 CMC C1C C3C CONECT C3C 3 C2C H3C C4C CONECT C4C 3 C3C CHD N C CONECT N C 3 C1C C4C CO CONECT CHD 3 C4C HHD C1D CONECT C1D 3 CHD C2D N D CONECT C2D 3 CMD C1D C3D CONECT C3D 3 CAD C2D C4D CONECT C4D 3 C3D CHA N D CONECT N D 3 C1D C4D CO CONECT CHA 3 C1A C4D HHA CONECT CO 4 N A N B N C N D CONECT O2D 2 CGD H2D CONECT O2A 2 CGA H2A CONECT H2D 1 O2D CONECT 1HBD 1 CBD CONECT 2HBD 1 CBD CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT H3B 1 C3B CONECT HHC 1 CHC CONECT H3C 1 C3C CONECT HHD 1 CHD CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT H2A 1 O2A END HET DEU 67 HETNAM DEU CO(III)-(DEUTEROPORPHYRIN IX) FORMUL DEU C30 H28 N4 O4 CO1 1+ RESIDUE DEX 57 CONECT C1 3 H1 C2 C10 CONECT C2 3 C1 H2 C3 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 H4 C5 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 H61 H62 C7 CONECT C7 4 C6 H71 H72 C8 CONECT C8 4 C7 H8 C9 C14 CONECT C9 4 C8 C10 C11 F1 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 H11 C12 O2 CONECT C12 4 C11 1H21 1H22 C13 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 H14 C15 CONECT C15 4 C14 1H51 1H52 C16 CONECT C16 4 C15 H16 C17 C22 CONECT C17 4 C13 C16 C20 O3 CONECT C18 4 C13 1H81 1H82 1H83 CONECT C19 4 C10 1H91 1H92 1H93 CONECT C20 3 C17 C21 O4 CONECT C21 4 C20 2H11 2H12 O5 CONECT C22 4 C16 2H21 2H22 2H23 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 1H21 1 C12 CONECT 1H22 1 C12 CONECT H14 1 C14 CONECT 1H51 1 C15 CONECT 1H52 1 C15 CONECT H16 1 C16 CONECT 1H81 1 C18 CONECT 1H82 1 C18 CONECT 1H83 1 C18 CONECT 1H91 1 C19 CONECT 1H92 1 C19 CONECT 1H93 1 C19 CONECT 2H11 1 C21 CONECT 2H12 1 C21 CONECT 2H21 1 C22 CONECT 2H22 1 C22 CONECT 2H23 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 O5 F1 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 1H4C 2H4C 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 1H4C 1 C4 CONECT 2H4C 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 1H11 2H11 CONECT C12 4 C11 C14 O13 H12 CONECT C14 4 C12 1H14 2H14 3H14 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 1H11 1 C11 CONECT 2H11 1 C11 CONECT H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT H13 1 O13 CONECT H2 1 C2 CONECT H9 1 N9 CONECT H22 1 C22 CONECT H26 1 C26 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET DF1 46 HETNAM DF1 (2R)-1-[(5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL) HETNAM 2 DF1 AMINO]PROPAN-2-OL FORMUL DF1 C21 H20 N4 O1 RESIDUE DF2 46 CONECT C2 3 N3 N1 H2 CONECT C10 3 C1 N90 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 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 C23 O27 1H26 2H26 CONECT C6 3 N1 C5 N90 CONECT C5 3 C6 C1 C4 CONECT O27 2 C26 H27 CONECT N9 2 C4 C8 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 1H8C 2H8C CONECT O24 2 C23 H24 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H17 1 C17 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT H23 1 C23 CONECT H24 1 O24 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H27 1 O27 CONECT H2 1 C2 CONECT H90 1 N90 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET DF2 46 HETNAM DF2 (2R)-3-{[(4Z)-5,6-DIPHENYL-6,7-DIHYDRO-4H-PYRROLO[2,3- HETNAM 2 DF2 D]PYRIMIDIN-4-YLIDENE]AMINO}PROPANE-1,2-DIOL FORMUL DF2 C21 H19 N4 O2 RESIDUE DFA 28 CONECT C8 3 O11 C11 O1' CONECT O11 1 C8 CONECT C5 3 C4 H5 C6 CONECT C4 3 C5 H4 C3 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 H11 1 C11 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 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 1HC7 2HC7 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 HC6 1 C6 CONECT HC5 1 C5 CONECT HC4 1 C4 CONECT HO1 1 O1 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 END HET DFB 16 HETNAM DFB 2,3-DIFLUOROBENZYL ALCOHOL FORMUL DFB C7 H6 O1 F2 RESIDUE DFC 34 CONECT O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 2H2* C1* 1H2* 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 1H4 2H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT 1H4 1 N4 CONECT 2H4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3T 1 O3* 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 1HAA 2HAA 3HAA 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 1HAG 2HAG CONECT CAJ 4 CAG FAE FAF FAD CONECT FAE 1 CAJ CONECT FAF 1 CAJ CONECT FAD 1 CAJ CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 3HAA 1 CAA CONECT 1HAG 1 CAG CONECT 2HAG 1 CAG END HET DFE 15 HETNAM DFE 2-(1,1-DIFLUOROETHOXY)-1,1,1-TRIFLUOROETHANE FORMUL DFE C4 H5 O1 F5 RESIDUE DFG 37 CONECT O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 2H2* C1* 1H2* 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 1H2 2H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H1 1 N1 CONECT 1H2 1 N2 CONECT 2H2 1 N2 CONECT H3T 1 O3* 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 1HN 2HN CONECT CA 4 N CB CH HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG 1HD1 2HD1 3HD1 CONECT CD2 4 CG 1HD2 2HD2 3HD2 CONECT CH 4 CA CM OH HC CONECT OH 2 CH HH CONECT CM 4 CH C F1 F2 CONECT F1 1 CM CONECT F2 1 CM CONECT C 3 CM O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 CG CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 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 N1 O3 F2 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 1H20 2H20 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 1H35 2H35 CONECT C37 3 C35 C56 C60 CONECT N40 3 C33 1H40 2H40 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 H57 C58 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 1H7C 2H7C CONECT H1 1 C1 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H25 1 N25 CONECT H26 1 C26 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT H31 1 N31 CONECT H32 1 C32 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H40 1 N40 CONECT 2H40 1 N40 CONECT H56 1 C56 CONECT H60 1 C60 CONECT H46 1 C46 CONECT H50 1 C50 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H57 1 C57 CONECT H59 1 C59 CONECT H15 1 O15 CONECT H16 1 O16 CONECT H70 1 O70 CONECT H71 1 O71 END HET DFJ 75 HETNAM DFJ N-({4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}ACETYL)-L- HETNAM 2 DFJ PHENYLALANYL-4-[DIFLUORO(PHOSPHONO)METHYL]-L- HETNAM 3 DFJ PHENYLALANINAMIDE FORMUL DFJ C28 H29 N3 O9 F4 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 1H8 2H8 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 1H8 1 C8 CONECT 2H8 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 1H21 2H21 CONECT C22 4 C21 C25 N45 H22 CONECT C25 3 C22 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 1H27 2H27 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 1H4C 2H4C 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 1H71 2H71 3H71 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 1H21 1 C21 CONECT 2H21 1 C21 CONECT H22 1 C22 CONECT H45 1 N45 CONECT 1H27 1 N27 CONECT 2H27 1 N27 CONECT H48 1 C48 CONECT H51 1 N51 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT H30 1 C30 CONECT H34 1 C34 CONECT H31 1 C31 CONECT H6 1 C6 CONECT H33 1 C33 CONECT 1H71 1 C71 CONECT 2H71 1 C71 CONECT 3H71 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]- HETNAM 2 DFM L-PHENYLALANINAMIDE FORMUL DFM C21 H24 N3 O6 F2 P1 RESIDUE DFN 50 CONECT C28 4 N22 1H28 2H28 3H28 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 C23 F39 CONECT F39 1 C29 CONECT C20 3 C21 C19 C23 CONECT C23 3 C29 C20 H23 CONECT C19 3 C48 C20 C01 CONECT C01 3 C19 C05 C02 CONECT C02 3 C01 C03 C08 CONECT C03 3 C02 N04 O06 CONECT O06 1 C03 CONECT N04 3 C03 C05 H04 CONECT C05 3 C01 N04 O07 CONECT O07 1 C05 CONECT C08 3 C02 C13 C09 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 1H26 2H26 CONECT C34 4 C26 O41 C40 H34 CONECT O41 2 C34 H41 CONECT C40 4 C34 O45 1H40 2H40 CONECT O45 2 C40 H45 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT H48 1 C48 CONECT H23 1 C23 CONECT H31 1 C31 CONECT H24 1 C24 CONECT H04 1 N04 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H09 1 C09 CONECT H15 1 N15 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H34 1 C34 CONECT H41 1 O41 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT H45 1 O45 END HET DFN 50 HETNAM DFN 3-[3-(2,3-DIHYDROXY-PROPYLAMINO)-PHENYL]-4-(5-FLUORO- HETNAM 2 DFN 1-METHYL-1H-INDOL-3-YL)-PYRROLE-2,5-DIONE FORMUL DFN C22 H20 N3 O4 F1 RESIDUE DFO 30 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB CH HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG 1HD1 2HD1 3HD1 CONECT CD2 4 CG 1HD2 2HD2 3HD2 CONECT CH 4 CA CM OH1 OH2 CONECT OH1 2 CH HH1 CONECT OH2 2 CH HH2 CONECT CM 4 CH C F1 F2 CONECT F1 1 CM CONECT F2 1 CM CONECT C 3 CM O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 CG CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 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 N1 O4 F2 RESIDUE DFP 24 CONECT C1 4 O1P C2 C3 H1 CONECT C2 4 C1 1H2 2H2 3H2 CONECT C3 4 C1 1H3 2H3 3H3 CONECT C1' 4 O2P C2' C3' H1' CONECT C2' 4 C1' 1H2' 2H2' 3H2' CONECT C3' 4 C1' 1H3' 2H3' 3H3' CONECT P 3 O1P O2P O3P CONECT O1P 2 C1 P CONECT O2P 2 C1' P CONECT O3P 1 P CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 3H2' 1 C2' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 3H3' 1 C3' END HET DFP 24 HETNAM DFP DIISOPROPYLPHOSPHONO GROUP FORMUL DFP C6 H14 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 O4 O1 CONECT C5 4 C4 O5 1H5 2H5 CONECT C6 4 C1 O6 1H6 2H6 CONECT C7 4 C3 1H7 2H7 3H7 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 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 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 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 1H2* 2H2* CONECT C1* 4 O4* C2* H1* C1 CONECT C2 3 C3 F2 C1 CONECT C4 3 C5 F4 C3 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 1H5M 2H5M 3H5M CONECT C6 3 C5 H6 C1 CONECT F4 1 C4 CONECT C3 3 C2 C4 H3 CONECT F2 1 C2 CONECT C1 3 C1* C2 C6 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H3 1 C3 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT H6 1 C6 END HET DFT 36 HETNAM DFT 1-[2-DEOXYRIBOFURANOSYL]-2,4-DIFLUORO-5-METHYL-BENZENE HETNAM 2 DFT -5'MONOPHOSPHATE FORMUL DFT C12 H15 O6 F2 P1 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 1H8 2H8 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 1H8 1 C8 CONECT 2H8 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 CONECT HO3 1 O3 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 1H8C 2H8C CONECT O24 1 C23 CONECT O3 2 C23 H3 CONECT H2 1 C2 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H17 1 C17 CONECT H9 1 N9 CONECT 1H8C 1 C8 CONECT 2H8C 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 1H1 2H1 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 1H5 2H5 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT F2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 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 O3 F1 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 41H23 2H23 C8 O24 CONECT C8 4 N9 C23 1H8C 2H8C CONECT O24 2 C23 H24 CONECT CAA 4 N9 1HAA 2HAA 3HAA CONECT H2 1 C2 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H17 1 C17 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 3HAA 1 CAA CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H24 1 O24 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 1H23 2H23 CONECT C8 4 N9 C23 1H8C 2H8C CONECT O24 2 C23 H24 CONECT H2 1 C2 CONECT H90 1 N90 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H9 1 N9 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 1H23 1 C23 CONECT 2H23 1 C23 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 O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* C1* 1H2* 2H2* 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 1H2 2H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H1 1 N1 CONECT 1H2 1 N2 CONECT 2H2 1 N2 CONECT H3T 1 O3* 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 1H4 2H4 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 1H4 1 C4 CONECT 2H4 1 C4 CONECT H7 1 O7 CONECT H9 1 O9 CONECT H10 1 O10 CONECT H13 1 O13 CONECT H14 1 O14 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 2HOG CONECT O3G 2 PG 3HOG CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* 1H3* 2H3* CONECT C2* 4 C3* C1* 1H2* 2H2* 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOG 1 O2G CONECT 3HOG 1 O3G CONECT 2HOB 1 O2B CONECT 2HOA 1 O2A CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT 1H3* 1 C3* CONECT 2H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 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 1HC1 2HC1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 1HC2 2HC2 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 1HC6 2HC6 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 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 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 1HA2 2HA2 CONECT CA3 4 CA2 CA4 1HA3 2HA3 CONECT CA4 4 CA3 CA5 1HA4 2HA4 CONECT CA5 4 CA4 CA6 1HA5 2HA5 CONECT CA6 4 CA5 CA7 1HA6 2HA6 CONECT CA7 4 CA6 CA8 1HA7 2HA7 CONECT CA8 4 CA7 CA9 1HA8 2HA8 CONECT CA9 4 CA8 AC10 1HA9 2HA9 CONECT AC10 4 CA9 AC11 1HAT 2HAT CONECT AC11 4AC10 AC12 1HAE 2HAE CONECT AC12 4AC11 AC13 1HAW 2HAW CONECT AC13 4AC12 AC14 1HAH 2HAH CONECT AC14 4AC13 AC15 1HAF 2HAF CONECT AC15 4AC14 AC16 1HAN 2HAN CONECT AC16 4AC15 AC17 1HAS 2HAS CONECT AC17 4AC16 AC18 1HAV 2HAV CONECT AC18 4AC17 1HAG 2HAG 3HAG CONECT OA1 1 CA1 CONECT CB1 3 CB2 OB1 OG2 CONECT CB2 4 CB1 CB3 1HB2 2HB2 CONECT CB3 4 CB2 CB4 1HB3 2HB3 CONECT CB4 4 CB3 CB5 1HB4 2HB4 CONECT CB5 4 CB4 CB6 1HB5 2HB5 CONECT CB6 4 CB5 CB7 1HB6 2HB6 CONECT CB7 4 CB6 CB8 1HB7 2HB7 CONECT CB8 4 CB7 CB9 1HB8 2HB8 CONECT CB9 4 CB8 BC10 1HB9 2HB9 CONECT BC10 4 CB9 BC11 1HBT 2HBT CONECT BC11 4BC10 BC12 1HBE 2HBE CONECT BC12 4BC11 BC13 1HBW 2HBW CONECT BC13 4BC12 BC14 1HBH 2HBH CONECT BC14 4BC13 BC15 1HBF 2HBF CONECT BC15 4BC14 BC16 1HBN 2HBN CONECT BC16 4BC15 BC17 1HBS 2HBS CONECT BC17 4BC16 BC18 1HBV 2HBV CONECT BC18 4BC17 1HBG 2HBG 3HBG CONECT OB1 1 CB1 CONECT OG1 2 CA1 CG1 CONECT CG1 4 OG1 CG2 1HG1 2HG1 CONECT CG2 4 CG1 OG2 CG3 HG2 CONECT OG2 2 CB1 CG2 CONECT CG3 4 CG2 OXT 1HG3 2HG3 CONECT OXT 2 CG3 HXT CONECT 1HA2 1 CA2 CONECT 2HA2 1 CA2 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT 1HA4 1 CA4 CONECT 2HA4 1 CA4 CONECT 1HA5 1 CA5 CONECT 2HA5 1 CA5 CONECT 1HA6 1 CA6 CONECT 2HA6 1 CA6 CONECT 1HA7 1 CA7 CONECT 2HA7 1 CA7 CONECT 1HA8 1 CA8 CONECT 2HA8 1 CA8 CONECT 1HA9 1 CA9 CONECT 2HA9 1 CA9 CONECT 1HAT 1AC10 CONECT 2HAT 1AC10 CONECT 1HAE 1AC11 CONECT 2HAE 1AC11 CONECT 1HAW 1AC12 CONECT 2HAW 1AC12 CONECT 1HAH 1AC13 CONECT 2HAH 1AC13 CONECT 1HAF 1AC14 CONECT 2HAF 1AC14 CONECT 1HAN 1AC15 CONECT 2HAN 1AC15 CONECT 1HAS 1AC16 CONECT 2HAS 1AC16 CONECT 1HAV 1AC17 CONECT 2HAV 1AC17 CONECT 1HAG 1AC18 CONECT 2HAG 1AC18 CONECT 3HAG 1AC18 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 1HB3 1 CB3 CONECT 2HB3 1 CB3 CONECT 1HB4 1 CB4 CONECT 2HB4 1 CB4 CONECT 1HB5 1 CB5 CONECT 2HB5 1 CB5 CONECT 1HB6 1 CB6 CONECT 2HB6 1 CB6 CONECT 1HB7 1 CB7 CONECT 2HB7 1 CB7 CONECT 1HB8 1 CB8 CONECT 2HB8 1 CB8 CONECT 1HB9 1 CB9 CONECT 2HB9 1 CB9 CONECT 1HBT 1BC10 CONECT 2HBT 1BC10 CONECT 1HBE 1BC11 CONECT 2HBE 1BC11 CONECT 1HBW 1BC12 CONECT 2HBW 1BC12 CONECT 1HBH 1BC13 CONECT 2HBH 1BC13 CONECT 1HBF 1BC14 CONECT 2HBF 1BC14 CONECT 1HBN 1BC15 CONECT 2HBN 1BC15 CONECT 1HBS 1BC16 CONECT 2HBS 1BC16 CONECT 1HBV 1BC17 CONECT 2HBV 1BC17 CONECT 1HBG 1BC18 CONECT 2HBG 1BC18 CONECT 3HBG 1BC18 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT HG2 1 CG2 CONECT 1HG3 1 CG3 CONECT 2HG3 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 NBC OAB CONECT OAB 1 CAY CONECT NBC 3 CAY CAT CAU CONECT CAU 4 NBC CAS 1HAU 2HAU CONECT CAS 4 CAU CBB 1HAS 2HAS CONECT CAT 4 NBC CAR 1HAT 2HAT CONECT CAR 4 CAT CBB 1HAR 2HAR CONECT CBB 4 CAS CAR CAQ HBB CONECT CAQ 4 CBB CAO 1HAQ 2HAQ CONECT CAO 4 CAQ CAN 1HAO 2HAO CONECT CAN 4 CAO CAP 1HAN 2HAN CONECT CAP 4 CAN NAW 1HAP 2HAP CONECT NAW 3 CAP CAX HAW CONECT CAX 3 NAW OAA CAC CONECT OAA 1 CAX CONECT CAC 4 CAX CAD 1HAC 2HAC CONECT CAD 4 CAC CAZ 1HAD 2HAD 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 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAM 1 CAM CONECT HAW 1 NAW CONECT 1HAP 1 CAP CONECT 2HAP 1 CAP CONECT 1HAN 1 CAN CONECT 2HAN 1 CAN CONECT 1HAO 1 CAO CONECT 2HAO 1 CAO CONECT 1HAQ 1 CAQ CONECT 2HAQ 1 CAQ CONECT HBB 1 CBB CONECT 1HAR 1 CAR CONECT 2HAR 1 CAR CONECT 1HAT 1 CAT CONECT 2HAT 1 CAT CONECT 1HAU 1 CAU CONECT 2HAU 1 CAU CONECT 1HAS 1 CAS CONECT 2HAS 1 CAS CONECT HAL 1 CAL CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAK 1 CAK END HET DGB 60 HETSYN DGB FK-866 HETNAM DGB N-[4-(1-BENZOYLPIPERIDIN-4-YL)BUTYL]-3-PYRIDIN-3- HETNAM 2 DGB YLPROPANAMIDE FORMUL DGB C24 H31 N3 O2 RESIDUE DGC 20 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HB CONECT C3 4 C2 C4 O3 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 HA 1 O1 CONECT H3 1 C3 CONECT HB 1 O2 CONECT H4 1 C4 CONECT HC 1 O3 CONECT H6A 1 O6A END HET DGC 20 HETNAM DGC D-GLUCURONIC ACID FORMUL DGC C6 H8 O6 RESIDUE DGD 162 CONECT AC1 3AC2 AO1 GO1 CONECT AC2 4AC1 AC3 1HA2 2HA2 CONECT AC3 4AC2 AC4 1HA3 2HA3 CONECT AC4 4AC3 AC5 1HA4 2HA4 CONECT AC5 4AC4 AC6 1HA5 2HA5 CONECT AC6 4AC5 AC7 1HA6 2HA6 CONECT AC7 4AC6 AC8 1HA7 2HA7 CONECT AC8 4AC7 AC9 1HA8 2HA8 CONECT AC9 4AC8 AC10 1HA9 2HA9 CONECT AC10 4AC9 AC11 1HAT 2HAT CONECT AC11 4AC10 AC12 1HAE 2HAE CONECT AC12 4AC11 AC13 1HAW 2HAW CONECT AC13 4AC12 AC14 1HAH 2HAH CONECT AC14 4AC13 AC15 1HAF 2HAF CONECT AC15 4AC14 AC16 1HAN 2HAN CONECT AC16 4AC15 AC17 1HAS 2HAS CONECT AC17 4AC16 AC18 1HAV 2HAV CONECT AC18 4AC17 1HAG 2HAG 3HAG CONECT AO1 1AC1 CONECT BC1 3BC2 BO1 GO2 CONECT BC2 4BC1 BC3 1HB2 2HB2 CONECT BC3 4BC2 BC4 1HB3 2HB3 CONECT BC4 4BC3 BC5 1HB4 2HB4 CONECT BC5 4BC4 BC6 1HB5 2HB5 CONECT BC6 4BC5 BC7 1HB6 2HB6 CONECT BC7 4BC6 BC8 1HB7 2HB7 CONECT BC8 4BC7 BC9 1HB8 2HB8 CONECT BC9 4BC8 BC10 1HB9 2HB9 CONECT BC10 4BC9 BC11 1HBT 2HBT CONECT BC11 4BC10 BC12 1HBE 2HBE CONECT BC12 4BC11 BC13 1HBW 2HBW CONECT BC13 4BC12 BC14 1HBH 2HBH CONECT BC14 4BC13 BC15 1HBF 2HBF CONECT BC15 4BC14 BC16 1HBN 2HBN CONECT BC16 4BC15 BC17 1HBS 2HBS CONECT BC17 4BC16 BC18 1HBV 2HBV CONECT BC18 4BC17 1HBG 2HBG 3HBG CONECT BO1 1BC1 CONECT GO1 2AC1 GC1 CONECT GC1 4GO1 GC2 1HG1 2HG1 CONECT GC2 4GC1 GO2 GC3 HG2 CONECT GO2 2BC1 GC2 CONECT GC3 4GC2 GO3 1HG3 2HG3 CONECT GO3 2GC3 DC1 CONECT DC1 4GO3 DC2 DO6 HD1 CONECT DC2 4DC1 DC3 DO2 HD2 CONECT DO2 2DC2 DHO2 CONECT DC3 4DC2 DC4 DO3 HD3 CONECT DO3 2DC3 DHO3 CONECT DC4 4DC3 DC5 DO4 HD4 CONECT DO4 2DC4 DHO4 CONECT DC5 4DC4 DO6 DC6 HD5 CONECT DO5 2DC6 EC1 CONECT DC6 4DC5 DO5 1HD6 2HD6 CONECT DO6 2DC1 DC5 CONECT EC1 4DO5 EC2 EO6 HE1 CONECT EC2 4EC1 EC3 EO2 HE2 CONECT EO2 2EC2 EHO2 CONECT EC3 4EC2 EC4 EO3 HE3 CONECT EO3 2EC3 EHO3 CONECT EC4 4EC3 EC5 EO4 HE4 CONECT EO4 2EC4 EHO4 CONECT EC5 4EC4 EC6 EO6 HE5 CONECT EO6 2EC1 EC5 CONECT EC6 4EC5 EO5 1HE6 2HE6 CONECT EO5 2EC6 EHO5 CONECT 1HA2 1AC2 CONECT 2HA2 1AC2 CONECT 1HA3 1AC3 CONECT 2HA3 1AC3 CONECT 1HA4 1AC4 CONECT 2HA4 1AC4 CONECT 1HA5 1AC5 CONECT 2HA5 1AC5 CONECT 1HA6 1AC6 CONECT 2HA6 1AC6 CONECT 1HA7 1AC7 CONECT 2HA7 1AC7 CONECT 1HA8 1AC8 CONECT 2HA8 1AC8 CONECT 1HA9 1AC9 CONECT 2HA9 1AC9 CONECT 1HAT 1AC10 CONECT 2HAT 1AC10 CONECT 1HAE 1AC11 CONECT 2HAE 1AC11 CONECT 1HAW 1AC12 CONECT 2HAW 1AC12 CONECT 1HAH 1AC13 CONECT 2HAH 1AC13 CONECT 1HAF 1AC14 CONECT 2HAF 1AC14 CONECT 1HAN 1AC15 CONECT 2HAN 1AC15 CONECT 1HAS 1AC16 CONECT 2HAS 1AC16 CONECT 1HAV 1AC17 CONECT 2HAV 1AC17 CONECT 1HAG 1AC18 CONECT 2HAG 1AC18 CONECT 3HAG 1AC18 CONECT 1HB2 1BC2 CONECT 2HB2 1BC2 CONECT 1HB3 1BC3 CONECT 2HB3 1BC3 CONECT 1HB4 1BC4 CONECT 2HB4 1BC4 CONECT 1HB5 1BC5 CONECT 2HB5 1BC5 CONECT 1HB6 1BC6 CONECT 2HB6 1BC6 CONECT 1HB7 1BC7 CONECT 2HB7 1BC7 CONECT 1HB8 1BC8 CONECT 2HB8 1BC8 CONECT 1HB9 1BC9 CONECT 2HB9 1BC9 CONECT 1HBT 1BC10 CONECT 2HBT 1BC10 CONECT 1HBE 1BC11 CONECT 2HBE 1BC11 CONECT 1HBW 1BC12 CONECT 2HBW 1BC12 CONECT 1HBH 1BC13 CONECT 2HBH 1BC13 CONECT 1HBF 1BC14 CONECT 2HBF 1BC14 CONECT 1HBN 1BC15 CONECT 2HBN 1BC15 CONECT 1HBS 1BC16 CONECT 2HBS 1BC16 CONECT 1HBV 1BC17 CONECT 2HBV 1BC17 CONECT 1HBG 1BC18 CONECT 2HBG 1BC18 CONECT 3HBG 1BC18 CONECT 1HG1 1GC1 CONECT 2HG1 1GC1 CONECT HG2 1GC2 CONECT 1HG3 1GC3 CONECT 2HG3 1GC3 CONECT HD1 1DC1 CONECT HD2 1DC2 CONECT DHO2 1DO2 CONECT HD3 1DC3 CONECT DHO3 1DO3 CONECT HD4 1DC4 CONECT DHO4 1DO4 CONECT HD5 1DC5 CONECT 1HD6 1DC6 CONECT 2HD6 1DC6 CONECT HE1 1EC1 CONECT HE2 1EC2 CONECT EHO2 1EO2 CONECT HE3 1EC3 CONECT EHO3 1EO3 CONECT HE4 1EC4 CONECT EHO4 1EO4 CONECT HE5 1EC5 CONECT 1HE6 1EC6 CONECT 2HE6 1EC6 CONECT EHO5 1EO5 END HET DGD 162 HETNAM DGD DIGALACTOSYL DIACYL GLYCEROL (DGDG) FORMUL DGD C51 H96 O15 RESIDUE DGG 125 CONECT C16 4 C15 1H16 2H16 3H16 CONECT C15 4 C16 C14 1H15 2H15 CONECT C14 4 C15 C13 1H14 2H14 CONECT C13 4 C14 C12 1H13 2H13 CONECT C12 4 C13 C11 1H12 2H12 CONECT C11 4 C12 C10 1H11 2H11 CONECT C10 4 C11 C9 1H10 2H10 CONECT C9 4 C10 C8 1HC9 2HC9 CONECT C8 4 C9 C7 1HC8 2HC8 CONECT C7 4 C8 C6 1HC7 2HC7 CONECT C6 4 C7 C5 1HC6 2HC6 CONECT C5 4 C6 C4 1HC5 2HC5 CONECT C4 4 C5 C3 1HC4 2HC4 CONECT C3 4 C4 C2 1HC3 2HC3 CONECT C2 4 C3 C1 1HC2 2HC2 CONECT C1 3 C2 O1 O17 CONECT O1 1 C1 CONECT O17 2 C1 C17 CONECT C17 4 O17 C19 1H17 2H17 CONECT C19 4 C17 O19 C18 1H19 CONECT O19 2 C19 C21 CONECT C21 3 O19 O21 C22 CONECT O21 1 C21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 4 C28 C30 C39 1H29 CONECT C30 4 C29 C39 C31 1H30 CONECT C39 4 C29 C30 1H39 2H39 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C33 C35 1H34 2H34 CONECT C35 4 C34 C36 1H35 2H35 CONECT C36 4 C35 1H36 2H36 3H36 CONECT C18 4 C19 OP2 1H18 2H18 CONECT P 4 OP1 OP2 OP3 OP4 CONECT OP1 2 P 1HOP CONECT OP2 2 C18 P CONECT OP3 1 P CONECT OP4 2 P C40 CONECT C40 4 OP4 C41 1H40 2H40 CONECT C41 4 C40 O42 C43 1H41 CONECT O42 2 C41 1H42 CONECT C43 4 C41 O44 1H43 2H43 CONECT O44 2 C43 1H44 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H30 1 C30 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H29 1 C29 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H19 1 C19 CONECT 1HOP 1 OP1 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H41 1 C41 CONECT 1H42 1 O42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H44 1 O44 END HET DGG 125 HETNAM DGG 1-[GLYCEROLYLPHOSPHONYL]-2-[8-(2-HEXYL-CYCLOPROPYL)- HETNAM 2 DGG OCTANAL-1-YL]-3-[HEXADECANAL-1-YL]-GLYCEROL FORMUL DGG C39 H75 O10 P1 RESIDUE DGH 21 CONECT N 3 CA 1HN 2HA 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 1HN 1 N CONECT 2HA 1 N CONECT HB 1 CA CONECT HA 1 C2 CONECT HC 1 C6 CONECT HD 1 C3 CONECT HE 1 O4 CONECT HF 1 C5 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 O3A O2B O3B CONECT O2B 2 PB 2HOB CONECT O3B 2 PB 3HOB CONECT O3A 2 PB PA CONECT PA 4 O3A O5* O1A O2A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* O3* H3* C2* CONECT O3* 2 C3* *HO3 CONECT C2* 4 C3* 1H2* 2H2* C1* CONECT C1* 4 O4* C2* H1* N9 CONECT N9 3 C1* C8 C4 CONECT C8 3 N9 H8 N7 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 1HN2 2HN2 CONECT N1 3 C2 HN1 C6 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT *HO3 1 O3* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 3HOB 1 O3B CONECT H8 1 C8 CONECT 1HN2 1 N2 CONECT 2HN2 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 HN2 CONECT CA 4 N CB C HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG 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 HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 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 O5 H1 C2 CONECT C2 4 C1 H2 O2 C3 CONECT O2 2 C2 HO2 CONECT C3 4 C2 H3 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H4 O4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 H5 O5 CONECT C6 4 C5 O6 1H6 2H6 CONECT O6 2 C6 HO6 CONECT O5 2 C1 C5 CONECT HO6 1 O6 CONECT 1H6 1 C6 CONECT 2H6 1 C6 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 HO4 1 O4 END HET DGM 22 HETNAM DGM D-GLUCOPYRANOSYLIUM FORMUL DGM C6 H11 O5 RESIDUE DGN 20 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 3 CG OE1 NE2 CONECT OE1 1 CD CONECT NE2 3 CD 1HE2 2HE2 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HE2 1 NE2 CONECT 2HE2 1 NE2 CONECT HXT 1 OXT END HET DGN 20 HETNAM DGN D-GLUTAMINE FORMUL DGN C5 H10 N2 O3 RESIDUE DGP 37 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 1H2* 2H2* 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 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 1H6 2H6 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 HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 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 2HOG CONECT O3G 2 PG 3HOG CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 1H2* 2H2* 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOG 1 O2G CONECT 3HOG 1 O3G CONECT 2HOB 1 O2B CONECT 2HOA 1 O2A CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 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 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 C1X CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 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 1H11 2H11 CONECT C12 4 C11 C13 O12 H12 CONECT O12 2 C12 2HO1 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 O14 CONECT O14 2 C14 4HO1 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C19 4 C10 1H19 2H19 3H19 CONECT C20 3 C17 C21 C22 CONECT C21 4 C20 O21 1H21 2H21 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 1H2X 2H2X CONECT C3X 4 C2X C4X O3X H3X CONECT O3X 2 C3X 3HOX CONECT C4X 4 C3X C5X O4X H4X CONECT O4X 2 C4X C1Y CONECT C5X 4 C4X C6X O5X H5X CONECT O5X 2 C1X C5X CONECT C6X 4 C5X 1H6X 2H6X 3H6X CONECT C1Y 4 O4X C2Y O5Y H1Y CONECT C2Y 4 C1Y C3Y 1H2Y 2H2Y CONECT C3Y 4 C2Y C4Y O3Y H3Y CONECT O3Y 2 C3Y 3HOY CONECT C4Y 4 C3Y C5Y O4Y H4Y CONECT O4Y 2 C4Y C1Z CONECT C5Y 4 C4Y C6Y O5Y H5Y CONECT O5Y 2 C1Y C5Y CONECT C6Y 4 C5Y 1H6Y 2H6Y 3H6Y CONECT C1Z 4 O4Y C2Z O5Z H1Z CONECT C2Z 4 C1Z C3Z 1H2Z 2H2Z CONECT C3Z 4 C2Z C4Z O3Z H3Z CONECT O3Z 2 C3Z 3HOZ CONECT C4Z 4 C3Z C5Z O4Z H4Z CONECT O4Z 2 C4Z 4HOZ CONECT C5Z 4 C4Z C6Z O5Z H5Z CONECT O5Z 2 C1Z C5Z CONECT C6Z 4 C5Z 1H6Z 2H6Z 3H6Z CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H12 1 C12 CONECT 2HO1 1 O12 CONECT 4HO1 1 O14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H22 1 C22 CONECT H1X 1 C1X CONECT 1H2X 1 C2X CONECT 2H2X 1 C2X CONECT H3X 1 C3X CONECT 3HOX 1 O3X CONECT H4X 1 C4X CONECT H5X 1 C5X CONECT 1H6X 1 C6X CONECT 2H6X 1 C6X CONECT 3H6X 1 C6X CONECT H1Y 1 C1Y CONECT 1H2Y 1 C2Y CONECT 2H2Y 1 C2Y CONECT H3Y 1 C3Y CONECT 3HOY 1 O3Y CONECT H4Y 1 C4Y CONECT H5Y 1 C5Y CONECT 1H6Y 1 C6Y CONECT 2H6Y 1 C6Y CONECT 3H6Y 1 C6Y CONECT H1Z 1 C1Z CONECT 1H2Z 1 C2Z CONECT 2H2Z 1 C2Z CONECT H3Z 1 C3Z CONECT 3HOZ 1 O3Z CONECT H4Z 1 C4Z CONECT 4HOZ 1 O4Z CONECT H5Z 1 C5Z CONECT 1H6Z 1 C6Z CONECT 2H6Z 1 C6Z CONECT 3H6Z 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 1H3C 2H3C CONECT O4 2 C3 H4 CONECT H1 1 O1 CONECT H2 1 C2 CONECT H3 1 O3 CONECT 1H3C 1 C3 CONECT 2H3C 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 1H16 2H16 3H16 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' C6' O5' CONECT O5' 2 C5' C52 CONECT C52 4 O5' C1 1H52 2H52 CONECT C1 4 C52 C3 1H1 2H1 CONECT C3 4 C1 C7 1H3 2H3 CONECT C7 4 C3 C8 1H7 2H7 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 1H51 2H51 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 N4 CONECT N4 3 C4 1HN4 2HN4 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H6' 1 C6' CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT H6 1 C6 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT HO9 1 O9 END HET DH1 47 HETNAM DH1 2,4-DIAMINO-5-[2-METHOXY-5-(4-CARBOXYBUTYLOXY)BENZYL] HETNAM 2 DH1 PYRIMIDINE 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 HA 1 O30 CONECT HB 1 C5 CONECT HC 1 O29 CONECT HD 1 C10 CONECT H11 1 C11 CONECT H27 1 O27 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H24 1 O24 CONECT H23 1 O23 END HET DH2 34 HETSYN DH2 (2S,3S)-TRANS-DIHYDROQUERCETIN HETNAM DH2 (2S,3S)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-2,3- HETNAM 2 DH2 DIHYDRO-4H-CHROMEN-4-ONE FORMUL DH2 C15 H12 O7 RESIDUE DH3 49 CONECT N4 3 C4 1HN4 2HN4 CONECT C4 3 N4 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 N2 CONECT N2 3 C2 1HN2 2HN2 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 3 C4 C6 C51 CONECT C51 4 C5 C1' 1H51 2H51 CONECT C1' 3 C51 C2' C6' 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 1H1 2H1 CONECT C3 4 C1 C7 1H3 2H3 CONECT C7 4 C3 C8 1H7 2H7 CONECT C8 3 C7 O10 O9 CONECT O10 1 C8 CONECT O9 2 C8 HO9 CONECT C4' 3 C52 C3' O5 CONECT O5 2 C4' C5* CONECT C5* 4 O5 1H5* 2H5* 3H5* CONECT C3' 3 C4' O4 C2' CONECT O4 2 C3' C4* CONECT C4* 4 O4 1H4* 2H4* 3H4* CONECT C2' 3 C1' C3' H2' CONECT 1H4* 1 C4* CONECT 2H4* 1 C4* CONECT 3H4* 1 C4* CONECT H2' 1 C2' CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT H6 1 C6 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT H6' 1 C6' CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT HO9 1 O9 CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3H5* 1 C5* END HET DH3 49 HETNAM DH3 2,4-DIAMINO-5-[3',4'-DIMETHOXY-5'-(5-CARBOXYL-1- HETNAM 2 DH3 PENTYNYL)]BENZYL PYRIMIDINE FORMUL DH3 C19 H22 N4 O4 RESIDUE DHA 11 CONECT N 3 CA 1HN 2HN CONECT CA 3 N C CB CONECT CB 3 CA 2HB 3HB CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT 2HB 1 CB CONECT 3HB 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 H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 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 H3' 1 O3' CONECT H4' 1 O4' 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 1H3 2H3 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 HO1 1 O12 CONECT HO5 1 O51 CONECT 1H3 1 C3 CONECT 2H3 1 C3 END HET DHD 15 HETNAM DHD 2,4-DIOXO-PENTANEDIOIC ACID FORMUL DHD C5 H4 O6 RESIDUE DHE 81 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 3FE 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 1HMA 2HMA 3HMA CONECT CAA 4 C2A CBA 1HAA 2HAA CONECT CBA 4 CAA CGA 1HBA 2HBA CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT N B 3FE C1B C4B CONECT C1B 3 CHB N B C2B CONECT C2B 3 C1B C3B OMB CONECT OMB 1 C2B CONECT C3B 4 C2B C4B CAB CGB CONECT CGB 4 C3B 1HGB 2HGB 3HGB CONECT CAB 4 C3B CBB 1HAB 2HAB CONECT CBB 3 CAB O1B O2B CONECT O1B 1 CBB CONECT O2B 2 CBB H2B CONECT C4B 3 CHC N B C3B CONECT N C 3FE C1C C4C CONECT C1C 3 CHC N C C2C CONECT C2C 3 C1C C3C OMC CONECT OMC 1 C2C CONECT C3C 4 C2C C4C CAC CGC CONECT CGC 4 C3C 1HGC 2HGC 3HGC CONECT CAC 4 C3C CBC 1HAC 2HAC CONECT CBC 3 CAC O1C O2C CONECT O1C 1 CBC CONECT O2C 2 CBC H2C CONECT C4C 3 CHD N C C3C CONECT N D 3FE 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 1HMD 2HMD 3HMD CONECT CAD 4 C3D CBD 1HAD 2HAD CONECT CBD 4 CAD CGD 1HBD 2HBD 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 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT H2A 1 O2A CONECT 1HGB 1 CGB CONECT 2HGB 1 CGB CONECT 3HGB 1 CGB CONECT 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT H2B 1 O2B CONECT 1HGC 1 CGC CONECT 2HGC 1 CGC CONECT 3HGC 1 CGC CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT H2C 1 O2C CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HBD 1 CBD CONECT 2HBD 1 CBD CONECT H2D 1 O2D END HET DHE 81 HETNAM DHE HEME D FORMUL DHE C34 H32 N4 O10 FE1 RESIDUE DHF 53 CONECT N1 3 C2 C8A HN1 CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 1HN2 2HN2 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 1H7 2H7 CONECT N8 3 C7 C8A HN8 CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 1H9 2H9 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 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD 2HOE CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT HN1 1 N1 CONECT 1HN2 1 NA2 CONECT 2HN2 1 NA2 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT HN8 1 N8 CONECT 1H9 1 C9 CONECT 2H9 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 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 2HOE 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 N O1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 1H12 2H12 3H12 CONECT O1 1 C1 CONECT N 3 C1 CH2 HN CONECT CH1 4 CH2 O3P 1HH1 2HH1 CONECT CH2 4 N CH1 CH3 HH2 CONECT CH3 4 CH2 CH4 1HH3 2HH3 CONECT CH4 4 CH3 CH5 1HH4 2HH4 CONECT CH5 4 CH4 CH6 1HH5 2HH5 CONECT CH6 4 CH5 1HH6 2HH6 3HH6 CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 CH1 P CONECT P 4 O1P O2P O3P OG1 CONECT OG1 2 P CG1 CONECT CG1 4 OG1 CG2 1HG1 2HG1 CONECT CG2 4 CG1 OG2 1HG2 2HG2 CONECT OG2 2 CG2 2HOG CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT HN 1 N CONECT 1HH1 1 CH1 CONECT 2HH1 1 CH1 CONECT HH2 1 CH2 CONECT 1HH3 1 CH3 CONECT 2HH3 1 CH3 CONECT 1HH4 1 CH4 CONECT 2HH4 1 CH4 CONECT 1HH5 1 CH5 CONECT 2HH5 1 CH5 CONECT 1HH6 1 CH6 CONECT 2HH6 1 CH6 CONECT 3HH6 1 CH6 CONECT 2HOP 1 O2P CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 2HOG 1 OG2 END HET DHG 70 HETNAM DHG PHOSPHONIC ACID 2-DODECANOYLAMINO-HEXYL ESTER PROPYL HETNAM 2 DHG ESTER FORMUL DHG C20 H42 N1 O6 P1 RESIDUE DHH 27 CONECT NP1 3 C02 1HP1 2HP1 CONECT C02 4 NP1 C03 H02 C06 CONECT C03 3 C02 O04 O05 CONECT O04 2 C03 H04 CONECT O05 1 C03 CONECT C06 4 C02 1H06 2H06 C07 CONECT C07 4 C06 1H07 2H07 C08 CONECT C08 4 C07 1H08 2H08 C09 CONECT C09 4 C08 1H09 2H09 C10 CONECT C10 4 C09 H10 O1 O2 CONECT O1 2 C10 HO1 CONECT O2 2 C10 HO2 CONECT H04 1 O04 CONECT H02 1 C02 CONECT 1HP1 1 NP1 CONECT 2HP1 1 NP1 CONECT 1H06 1 C06 CONECT 2H06 1 C06 CONECT 1H07 1 C07 CONECT 2H07 1 C07 CONECT 1H08 1 C08 CONECT 2H08 1 C08 CONECT 1H09 1 C09 CONECT 2H09 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 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB 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 HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 C1 O4 CONECT O4 2 C3 HO4 CONECT C1 4 C3 C7 H2 H1 CONECT C7 4 C1 P1 H3 H7 CONECT P1 4 C7 O6 C6 O7 CONECT O6 1 P1 CONECT O7 2 P1 HO7 CONECT C6 4 P1 C5 1H6 2H6 CONECT C5 3 C6 O5 C4 CONECT O5 1 C5 CONECT C4 4 C5 C2 1H4 2H4 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H4 1 C4 CONECT 2H4 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 HETNAM 2 DHJ ACID FORMUL DHJ C7 H11 O7 P1 RESIDUE DHK 22 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O3 CONECT O3 2 C3 H3 CONECT C4 4 C3 C5 O4 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 1H6C 2H6C CONECT C 3 C1 O1 O2 CONECT O1 1 C CONECT O2 2 C HC CONECT O5 2 C5 HB CONECT H1 1 C1 CONECT H2 1 C2 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT H4 1 C4 CONECT H3 1 O3 CONECT H5 1 C5 CONECT HA 1 O4 CONECT HB 1 O5 CONECT HC 1 O2 END HET DHK 22 HETNAM DHK 3-DEHYDROSHIKIMATE FORMUL DHK C7 H10 O5 RESIDUE DHL 11 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB 2HA 3HA CONECT CB 4 CA SG 2HB 3HB CONECT SG 2 CB HS CONECT 2HA 1 CA CONECT 3HA 1 CA CONECT 2HB 1 CB CONECT 3HB 1 CB CONECT 1HN 1 N CONECT 2HN 1 N 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 2H7 1H7 CONECT C6 3 C7 C5 1H6 CONECT C5 4 C6 C4 C10 H5 CONECT C4 4 C5 C3 2H4 1H4 CONECT C3 4 C4 C2 2H3 1H3 CONECT C2 4 C3 C1 2H2 1H2 CONECT C1 4 C2 C8 C9 O1 CONECT C8 4 C1 3H8 2H8 1H8 CONECT C9 4 C1 3H9 2H9 1H9 CONECT C10 4 C5 3H10 2H10 1H10 CONECT O1 2 C1 H1 CONECT 2H7 1 C7 CONECT 1H7 1 C7 CONECT 1H6 1 C6 CONECT H5 1 C5 CONECT 2H4 1 C4 CONECT 1H4 1 C4 CONECT 2H3 1 C3 CONECT 1H3 1 C3 CONECT 2H2 1 C2 CONECT 1H2 1 C2 CONECT 3H8 1 C8 CONECT 2H8 1 C8 CONECT 1H8 1 C8 CONECT 3H9 1 C9 CONECT 2H9 1 C9 CONECT 1H9 1 C9 CONECT 3H10 1 C10 CONECT 2H10 1 C10 CONECT 1H10 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 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG OG 1HD 2HD CONECT OG 2 CD HOG CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 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 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 HC7 C8 H7 CONECT HC7 1 C7 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 1H11 2H11 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 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C19 4 C10 1H19 2H19 3H19 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C22 4 C20 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT O25 1 C24 CONECT C24 3 C23 O25 O26 CONECT O26 2 C24 H26 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H26 1 O26 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT H20 1 C20 CONECT H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H12 1 C12 CONECT HO12 1 O12 CONECT H14 1 C14 CONECT H8 1 C8 CONECT H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H9 1 C9 CONECT H5 1 C5 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 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 C2 C4 O3 CONECT O3 2 C1 HO3 CONECT C2 3 N1 C1 O2 CONECT O2 1 C2 CONECT C3 3 N1 C4 O1 CONECT O1 1 C3 CONECT C4 3 C1 C3 C5 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT HN1 1 N1 CONECT HO3 1 O3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 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 N2 C8A O CONECT O 1 C1 CONECT N2 3 C1 C3 HN2 CONECT C3 4 N2 C4 1H3 2H3 CONECT C4 4 C3 C4A 1H4 2H4 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 1H9 2H9 3H9 CONECT HN2 1 N2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 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 H1 O1 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 1HN 2HN 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 1H6 2H6 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 1HN 1 N CONECT 2HN 1 N CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO2 1 O2 CONECT H5 1 C5 CONECT HO3 1 O3 CONECT 1H6 1 C6 CONECT 2H6 1 C6 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 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 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 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C13 C16 O17 H17 CONECT O17 2 C17 HO7 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C19 4 C10 1H19 2H19 3H19 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT HO7 1 O17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 END HET DHT 51 HETNAM DHT DIHYDROTESTOSTERONE FORMUL DHT C19 H30 O2 RESIDUE DHU 36 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* *HO3 CONECT C2* 4 C3* C1* O2* H2* 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 O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 N1 C5 1H6 2H6 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 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 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 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 1H7 2H7 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 1H7 1 C7 CONECT 2H7 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 N3 O2 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 1H4 2H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT O2' 2 C2' HO2 CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3 CONECT C4' 4 C3' C5' O4' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' 1H5' 2H5' CONECT O5' 2 C5' HO5 CONECT HN3 1 N3 CONECT 1H4 1 C4 CONECT 2H4 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 1H5' 1 C5' CONECT 2H5' 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 O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* C1* 1H2* 2H2* 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 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2 1 C2 CONECT H3T 1 O3* 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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 N1 1H5 2H5 CONECT C6 4 N2 C7 C8 H6 CONECT C7 3 C6 N O2 CONECT C8 4 C6 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 N2 1H10 2H10 CONECT C11 3 N2 C13 O3 CONECT C12 4 C13 C20 1H12 2H12 CONECT C13 4 C11 C12 N3 H13 CONECT C14 3 N3 C15 O4 CONECT C15 4 C14 1H15 2H15 3H15 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 1HN1 2HN1 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 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 1HN1 1 N1 CONECT 2HN1 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 N4 O5 B1 RESIDUE DI3 67 CONECT B1 3 C O O1 CONECT C 4 B1 C2 N H CONECT C2 4 C C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 3 C5 N1 N2 CONECT C7 4 C8 C9 N3 H7 CONECT C8 3 C7 N O2 CONECT C9 4 C7 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 N3 1H11 2H11 CONECT C12 3 C14 N3 O3 CONECT C13 4 C14 C21 1H13 2H13 CONECT C14 4 C12 C13 N4 H14 CONECT C15 3 C16 N4 O4 CONECT C16 4 C15 1H16 2H16 3H16 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 1HN2 2HN2 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H14 1 C14 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 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 1HN2 1 N2 CONECT 2HN2 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 N5 O5 B1 RESIDUE DI4 67 CONECT B1 3 C O O1 CONECT C 4 B1 C2 N H CONECT C2 4 C C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 N1 1H6 2H6 CONECT C7 4 C8 C9 N2 H7 CONECT C8 3 C7 N O2 CONECT C9 4 C7 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 N2 1H11 2H11 CONECT C12 3 C14 N2 O3 CONECT C13 4 C14 C21 1H13 2H13 CONECT C14 4 C12 C13 N3 H14 CONECT C15 3 C16 N3 O4 CONECT C16 4 C15 1H16 2H16 3H16 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 1HN1 2HN1 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H14 1 C14 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 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 1HN1 1 N1 CONECT 2HN1 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 N4 O5 B1 RESIDUE DI5 61 CONECT B1 3 C O O1 CONECT C 4 B1 C2 N H CONECT C2 4 C C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 N1 1H4 2H4 CONECT C6 3 C5 N O2 CONECT C5 4 C6 C7 N2 H5 CONECT C7 4 C5 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 N2 1H9 2H9 CONECT C10 3 C12 N2 O3 CONECT C11 4 C12 C19 1H11 2H11 CONECT C12 4 C10 C11 N3 H12 CONECT C13 3 C14 N3 O4 CONECT C14 4 C13 1H14 2H14 3H14 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 1HN1 2HN1 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 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 1HN1 1 N1 CONECT 2HN1 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 N4 O5 B1 RESIDUE DI9 35 CONECT CAB 4 CAJ CAC 1HAB 2HAB CONECT CAJ 4 CAB CAK 1HAJ 2HAJ CONECT CAK 4 CAJ CAL 1HAK 2HAK CONECT CAL 4 CAK CAC 1HAL 2HAL CONECT CAC 4 CAB CAL OAD HAC CONECT OAD 2 CAC PAE CONECT PAE 4 OAD OAA NAM OAF CONECT NAM 3 PAE 1HAM 2HAM CONECT OAA 1 PAE CONECT OAF 2 PAE CAG CONECT CAG 4 OAF CAH CAN HAG CONECT CAH 4 CAG CAI 1HAH 2HAH CONECT CAI 4 CAH CAO 1HAI 2HAI CONECT CAO 4 CAI CAN 1HAO 2HAO CONECT CAN 4 CAG CAO 1HAN 2HAN CONECT 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT 1HAJ 1 CAJ CONECT 2HAJ 1 CAJ CONECT 1HAK 1 CAK CONECT 2HAK 1 CAK CONECT 1HAL 1 CAL CONECT 2HAL 1 CAL CONECT HAC 1 CAC CONECT 1HAM 1 NAM CONECT 2HAM 1 NAM CONECT HAG 1 CAG CONECT 1HAH 1 CAH CONECT 2HAH 1 CAH CONECT 1HAI 1 CAI CONECT 2HAI 1 CAI CONECT 1HAO 1 CAO CONECT 2HAO 1 CAO CONECT 1HAN 1 CAN CONECT 2HAN 1 CAN END HET DI9 35 HETNAM DI9 DICYCLOPENTYL PHOSPHORAMIDATE FORMUL DI9 C10 H20 N1 O3 P1 RESIDUE DIA 30 CONECT N1 3 C1 1HN1 2HN1 CONECT C1 4 N1 C2 1HC1 2HC1 CONECT C2 4 C1 C3 1HC2 2HC2 CONECT C3 4 C2 C4 1HC3 2HC3 CONECT C4 4 C3 C5 1HC4 2HC4 CONECT C5 4 C4 C6 1HC5 2HC5 CONECT C6 4 C5 C7 1HC6 2HC6 CONECT C7 4 C6 C8 1HC7 2HC7 CONECT C8 4 C7 N8 1HC8 2HC8 CONECT N8 3 C8 1HN8 2HN8 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 1HN8 1 N8 CONECT 2HN8 1 N8 END HET DIA 30 HETSYN DIA 1,8-DIAMINOOCTANE; OCTAMETHYLENEDIAMINE; 1,8- HETSYN 2 DIA OCTANEDIAMINE 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 1HA 2HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB ND 1HG 2HG CONECT ND 3 CG CE1 CE2 CONECT CE1 4 ND 1HE1 2HE1 3HE1 CONECT CE2 4 ND 1HE2 2HE2 3HE2 CONECT H 1 N CONECT HN2 1 N CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HE1 1 CE1 CONECT 2HE1 1 CE1 CONECT 3HE1 1 CE1 CONECT 1HE2 1 CE2 CONECT 2HE2 1 CE2 CONECT 3HE2 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 CL1 C9 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 O2 CL2 RESIDUE DID 52 CONECT C4 3 C9 C3 C5 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 1HN1 2HN1 CONECT N2 2 C9 HN2 CONECT O1 2 C1 C7 CONECT C7 4 O1 C8 1H7 2H7 CONECT C8 4 C7 C10 1H8 2H8 CONECT C10 4 C8 C11 1H10 2H10 CONECT C11 4 C10 C8' 1H11 2H11 CONECT C8' 4 C11 C7' 1H8' 2H8' CONECT C7' 4 C8' O1' 1H7' 2H7' CONECT O1' 2 C7' C1' CONECT C1' 3 O1' C2' C6' 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' 1H1' 2H1' CONECT N2' 2 C9' H1 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H2 1 C2 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H8' 1 C8' CONECT 2H8' 1 C8' CONECT 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT 1H1' 1 N1' CONECT 2H1' 1 N1' CONECT H1 1 N2' CONECT H6 1 C6 CONECT H5 1 C5 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 C3 CL2 CONECT CL2 1 C2 CONECT C3 3 C2 C4 N1 CONECT C4 3 C3 C5 CL4 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 1H13 2H13 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 1H13 1 C13 CONECT 2H13 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 N1 O2 CL2 RESIDUE DIG 24 CONECT C1 4 C2 O1 1H1 2H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 N5 H2 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 O6 1H6 2H6 CONECT O6 2 C6 HO6 CONECT N5 3 C2 C5 HN5 CONECT 1H1 1 C1 CONECT 2H1 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 1H6 1 C6 CONECT 2H6 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* 1H5* 2H5* CONECT C4* 4 C5* C6* C3* H4* CONECT C6* 4 C4* N1* 1H6* 2H6* CONECT C3* 4 C4* O3* C2* H3* CONECT O3* 2 C3* *HO3 CONECT C2* 4 C3* N1* 1H2* 2H2* CONECT N1* 4 C6* C2* C10 H1* CONECT C10 4 N1* C9 1H10 2H10 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 H1 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 N7 CONECT H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H1* 1 N1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT *HO3 1 O3* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT *HO5 1 O5* END HET DIH 38 HETSYN DIH 4'-DEAZA-1'-AZA-2'-DEOXY-1'-(9-METHYLENE)-IMMUCILLIN- HETSYN 2 DIH H, (3R,4R)-N-[9-DEAZAHYPOXANTHIN-9-YL)METHYL]-4- HETSYN 3 DIH HYDROXYMETHYL-PYRROLIDIN-3-OL HETNAM DIH 3-HYDROXY-4-HYDROXYMETHYL-1-(4-OXO-4,4A,5,7A- HETNAM 2 DIH TETRAHYDRO-3H-PYRROLO[3,2-D]PYRIMIDIN-7-YLMETHYL)- HETNAM 3 DIH 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 HN2 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 1HG1 2HG1 CONECT CG2 4 CB 1HG2 2HG2 3HG2 CONECT CD1 4 CG1 1HD1 2HD1 3HD1 CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 1 CG2 CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 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 C4 N2 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 1H5 2H5 3H5 CONECT C6 3 C3 O2 N4 CONECT O2 1 C6 CONECT N4 3 C6 C7 HN4 CONECT C7 3 N4 C9 N5 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 1H10 2H10 3H10 CONECT C11 3 C8 O3 N7 CONECT O3 1 C11 CONECT N7 3 C11 C12 HN7 CONECT C12 4 N7 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 3 C13 N8 N9 CONECT N9 3 C14 1HN9 2HN9 CONECT N8 3 C14 1HN8 2HN8 CONECT H1 1 C1 CONECT H4 1 C4 CONECT HN1 1 N1 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT HN4 1 N4 CONECT H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT HN7 1 N7 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1HN9 1 N9 CONECT 2HN9 1 N9 CONECT 1HN8 1 N8 CONECT 2HN8 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 O2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C10 H5 CONECT C6 3 C9 O1 C10 CONECT C7 3 C8 H7 C9 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 HO2 1 O2 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H9 1 C9 CONECT HO1 1 O1 CONECT H5 1 C5 CONECT H4 1 C4 END HET DIN 20 HETNAM DIN 1,6-DIHYDROXY NAPHTHALENE FORMUL DIN C10 H8 O2 RESIDUE DIO 14 CONECT C1 4 O1 C1' 1H1 2H1 CONECT C2 4 O1 C2' 1H2 2H2 CONECT C1' 4 C1 O1' 1H1' 2H1' CONECT C2' 4 C2 O1' 1H2' 2H2' CONECT O1 2 C1 C2 CONECT O1' 2 C1' C2' CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' 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 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 1H5 2H5 3H5 CONECT C1' 4 N C2' 1H1' 2H1' CONECT C2' 4 C1' C3' 1H2' 2H2' CONECT C3' 4 C2' C4' 1H3' 2H3' CONECT C4' 4 C3' C5' 1H4' 2H4' CONECT C5' 4 C4' 1H5' 2H5' 3H5' CONECT HN 1 N CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H4' 1 C4' CONECT 2H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 3H5' 1 C5' END HET DIP 34 HETNAM DIP DIPENTYLAMINE FORMUL DIP C10 H23 N1 RESIDUE DIQ 33 CONECT N1 3 C2 C8 CM CONECT CM 4 N1 1HM 2HM 3HM CONECT C2 4 N1 C3 C H2 CONECT C 3 C2 O OXT CONECT O 1 C CONECT C3 4 C2 C3A 1H3 2H3 CONECT C3A 4 C3 C4 C7A H3A CONECT C4 4 C3A C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C7A 1H7 2H7 CONECT C7A 4 C3A C7 C8 H7A CONECT C8 4 N1 C7A 1H8 2H8 CONECT OXT 2 C HXT CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H3A 1 C3A CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H7A 1 C7A CONECT 1H8 1 C8 CONECT 2H8 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 HA N C CONECT CB 4 CA NG 1HB 2HB CONECT N 3 CA 1HN 2HN CONECT C 3 CA OXT O CONECT NG 3 CB CD HNG CONECT CD 3 NG NH1 NH2 CONECT OXT 2 C HXT CONECT O 1 C CONECT NH1 2 CD OH1 CONECT NH2 3 CD 1HH2 2HH2 CONECT OH1 2 NH1 HH1 CONECT HH1 1 OH1 CONECT 1HH2 1 NH2 CONECT 2HH2 1 NH2 CONECT HNG 1 NG CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT HXT 1 OXT 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 21H 2H CONECT 1H 1 O CONECT 2H 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 1H18 2H18 3H18 CONECT C19 4 N2 C20 1H19 2H19 CONECT C20 4 C19 N21 1H20 2H20 CONECT N21 3 C20 C22 C26 CONECT C22 4 N21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 XC24 H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 N21 C25 1H26 2H26 CONECT XC1 3XN2 XC17 XH1 CONECT XN2 3XC1 XC3 XC19 CONECT XC3 3XN2 XC4 XH3 CONECT XC4 3XC3 XC12 XH4 CONECT XC5 3XC6 XC12 XH5 CONECT XC6 3XC5 XC13 XH6 CONECT XN7 3XC13 XC14 XHN7 CONECT XC8 3XC9 XC14 XH8 CONECT XC9 3XC8 XC10 XH9 CONECT XC10 3XC9 XO10 XC11 CONECT XO10 2XC10 XC18 CONECT XC11 3XC10 XC15 XH11 CONECT XC12 3XC4 XC5 XC17 CONECT XC13 3XC6 XN7 XC16 CONECT XC14 3XN7 XC8 XC15 CONECT XC15 3XC11 XC14 XC16 CONECT XC16 3XC13 XC15 XC17 CONECT XC17 3XC1 XC12 XC16 CONECT XC18 4XO10 1HX8 2HX8 3HX8 CONECT XC19 4XN2 XC20 1HX9 2HX9 CONECT XC20 4XC19 XN21 1HX0 2HX0 CONECT XN21 3XC20 XC22 XC26 CONECT XC22 4XN21 XC23 1HX2 2HX2 CONECT XC23 4XC22 XC24 1HX3 2HX3 CONECT XC24 4 C24 XC23 XC25 XH24 CONECT XC25 4XC24 XC26 1HX5 2HX5 CONECT XC26 4XN21 XC25 1HX6 2HX6 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 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT XH1 1XC1 CONECT XH3 1XC3 CONECT XH4 1XC4 CONECT XH5 1XC5 CONECT XH6 1XC6 CONECT XHN7 1XN7 CONECT XH8 1XC8 CONECT XH9 1XC9 CONECT XH11 1XC11 CONECT 1HX8 1XC18 CONECT 2HX8 1XC18 CONECT 3HX8 1XC18 CONECT 1HX9 1XC19 CONECT 2HX9 1XC19 CONECT 1HX0 1XC20 CONECT 2HX0 1XC20 CONECT 1HX2 1XC22 CONECT 2HX2 1XC22 CONECT 1HX3 1XC23 CONECT 2HX3 1XC23 CONECT XH24 1XC24 CONECT 1HX5 1XC25 CONECT 2HX5 1XC25 CONECT 1HX6 1XC26 CONECT 2HX6 1XC26 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 H6 1 C6 CONECT H4 1 C4 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 O3 I2 RESIDUE DIV 19 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB1 CB2 C CONECT CB1 4 CA CG1 1HB1 2HB1 CONECT CG1 4 CB1 1HG1 2HG1 3HG1 CONECT CB2 4 CA 1HB2 2HB2 3HB2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 3HG1 1 CG1 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 3HB2 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 1HM 2HM 3HM CONECT C3 4 N C2 1H3 2H3 CONECT C2 4 C3 C1 1H2 2H2 CONECT C1 4 C2 C1' 1H1 2H1 CONECT C1' 4 C1 C2' C5' H1' CONECT C2' 4 C1' C3' 1H2' 2H2' CONECT C5' 4 C1' C4' 1H5' 2H5' CONECT C4' 4 C5' C3' 1H4' 2H4' CONECT C3' 4 C2' C4' 1H3' 2H3' CONECT HN 1 N CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 1H4' 1 C4' CONECT 2H4' 1 C4' CONECT 1H3' 1 C3' CONECT 2H3' 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 1H2 2H2 CONECT C6 4 N1 C5 1H6 2H6 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C6 C4 C1' H5 CONECT C1' 4 C5 C2' 1H1' 2H1' CONECT C2' 4 C1' C3' 1H2' 2H2' CONECT C3' 4 C2' C4' 1H3' 2H3' CONECT C4' 4 C3' 1H4' 2H4' 3H4' CONECT HN1 1 N1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H4' 1 C4' CONECT 2H4' 1 C4' CONECT 3H4' 1 C4' END HET DIY 29 HETNAM DIY 5-BUTYLPIPERIDINE FORMUL DIY C9 H19 N1 RESIDUE DIZ 32 CONECT CL1 1 C1 CONECT C1 3CL1 C2 C6 CONECT C2 2 C1 C3 CONECT C3 2 C2 C4 CONECT C4 3 C3 C5 C7 CONECT C5 2 C4 C6 CONECT C6 2 C1 C5 CONECT C7 3 C4 C8 N1 CONECT C8 3 C7 O1 O2 CONECT O1 1 C8 CONECT O2 1 C8 CONECT N1 3 C7 C9 C17 CONECT C9 3 N1 O3 C10 CONECT O3 1 C9 CONECT C10 3 C9 C11 C15 CONECT C11 2 C10 C12 CONECT C12 3 C11 I1 C13 CONECT I1 1 C12 CONECT C13 2 C12 C14 CONECT C14 2 C13 C15 CONECT C15 3 C10 C14 N2 CONECT N2 2 C15 C16 CONECT C16 3 N2 O4 C17 CONECT O4 1 C16 CONECT C17 3 N1 C16 C18 CONECT C18 3 C17 C19 C23 CONECT C19 2 C18 C20 CONECT C20 2 C19 C21 CONECT C21 3 C20 CL2 C22 CONECT CL2 1 C21 CONECT C22 2 C21 C23 CONECT C23 2 C18 C22 END HET DIZ 32 HETSYN DIZ DI-CHLORO-BENZO-DIAZEPINE HETNAM DIZ (4-CHLOROPHENYL)[3-(4-CHLOROPHENYL)-7-IODO-2,5-DIOXO- HETNAM 2 DIZ 1,2,3,5-TETRAHYDRO-4H-1,4-BENZODIAZEPIN-4-YL]ACETIC HETNAM 3 DIZ ACID FORMUL DIZ C23 N2 O4 CL2 I1 RESIDUE DK1 21 CONECT O1 2 HO1 C2 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 H9 C8 CONECT C8 3 C9 CL2 C7 CONECT CL2 1 C8 CONECT C7 3 C8 H7 C6 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 N1 O3 CL2 RESIDUE DKA 32 CONECT C1 3 O1 C2 O2 CONECT O1 1 C1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 1H10 2H10 3H10 CONECT O2 2 C1 HO2 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 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 1HAA 2HAA 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 1HAB 2HAB CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAQ 1 NAQ CONECT 1HAA 1 NAA CONECT 2HAA 1 NAA CONECT HAR 1 NAR CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT 1HAB 1 NAB CONECT 2HAB 1 NAB END HET DKI 41 HETSYN DKI CDK 1/2 INHIBITOR HETNAM DKI 5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6- HETNAM 2 DKI DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE FORMUL DKI C15 H13 N7 O2 F2 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 1HC2 2HC2 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 1HB1 2HB1 CONECT CG1 4 CB1 CD1 CD2 HG1 CONECT CD1 4 CG1 CE1 1HD1 2HD1 CONECT CD2 4 CG1 CE2 1HD2 2HD2 CONECT CE1 4 CD1 CZ1 1HE1 2HE1 CONECT CE2 4 CD2 CZ1 1HE2 2HE2 CONECT CZ1 4 CE1 CE2 1HZ1 2HZ1 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 1HB2 2HB2 CONECT CG2 4 CB2 CD3 1HG2 2HG2 CONECT CD3 4 CG2 NE3 1HD3 2HD3 CONECT NE3 3 CD3 CZ2 HNE CONECT CZ2 3 NE3 NH1 NH2 CONECT NH1 3 CZ2 1HH1 2HH1 CONECT NH2 2 CZ2 1HH2 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 1HB3 2HB3 CONECT CG3 4 CB3 CD4 1HG3 2HG3 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 1HB4 2HB4 CONECT CG4 4 CB4 CD5 CD6 HG4 CONECT CD5 4 CG4 CE6 1HD5 2HD5 CONECT CD6 4 CG4 CE7 1HD6 2HD6 CONECT CE6 4 CD5 CZ3 1HE6 2HE6 CONECT CE7 4 CD6 CZ3 1HE7 2HE7 CONECT CZ3 4 CE6 CE7 1HZ3 2HZ3 CONECT C10 3 CA4 OT OXT CONECT OT 1 C10 CONECT OXT 2 C10 HXT CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1HC2 1 CC2 CONECT 2HC2 1 CC2 CONECT HN 1 N CONECT HA1 1 CA1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 1HE1 1 CE1 CONECT 2HE1 1 CE1 CONECT 1HE2 1 CE2 CONECT 2HE2 1 CE2 CONECT 1HZ1 1 CZ1 CONECT 2HZ1 1 CZ1 CONECT HN1 1 N1 CONECT HA2 1 CA2 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 1HD3 1 CD3 CONECT 2HD3 1 CD3 CONECT HNE 1 NE3 CONECT 1HH1 1 NH1 CONECT 2HH1 1 NH1 CONECT 1HH2 1 NH2 CONECT HN2 1 N2 CONECT HA3 1 CA3 CONECT 1HB3 1 CB3 CONECT 2HB3 1 CB3 CONECT 1HG3 1 CG3 CONECT 2HG3 1 CG3 CONECT HOE 1 OE4 CONECT HN3 1 N3 CONECT HA4 1 CA4 CONECT HXT 1 OXT CONECT 1HB4 1 CB4 CONECT 2HB4 1 CB4 CONECT HG4 1 CG4 CONECT 1HD5 1 CD5 CONECT 2HD5 1 CD5 CONECT 1HD6 1 CD6 CONECT 2HD6 1 CD6 CONECT 1HE6 1 CE6 CONECT 2HE6 1 CE6 CONECT 1HE7 1 CE7 CONECT 2HE7 1 CE7 CONECT 1HZ3 1 CZ3 CONECT 2HZ3 1 CZ3 CONECT HG1 1 CG1 END HET DKT 112 HETNAM DKT 4-[2-(3-BENZYLOXYCARBONYLAMINO-4-CYCLOHEXYL-1-HYDROXY- HETNAM 2 DKT 2-OXO-BUTYLAMINO)-5-GUANIDINO-PENTANOYLAMINO]-4-(1- HETNAM 3 DKT CARBOXY-2-CYCLOHEXYL-ETHYLCARBAMOYL)-BUTYRIC ACID FORMUL DKT C38 H57 N7 O10 RESIDUE DL6 32 CONECT O6 2 C6 HO6 CONECT C6 4 O6 C5 1H6 2H6 CONECT C5 4 C6 O5 C4 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 C1 O2 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 1H8 2H8 CONECT N2 2 C8 N3 CONECT N3 2 N2 N4 CONECT N4 1 N3 CONECT O7 1 C7 CONECT O5 2 C5 C1 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 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 DL6 32 HETSYN DL6 N-AZIDOACETYL-BETA-D-GLUCOPYRANOSYLAMINE HETNAM DL6 2-AZIDO-N-((2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6- HETNAM 2 DL6 (HYDROXYMETHYL)-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 1H3 2H3 3H3 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 END HET DLA 12 HETNAM DLA D-LACTIC ACID FORMUL DLA C3 H6 O3 RESIDUE DLE 22 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA 1HB 2HB CG CONECT CG 4 CB HG CD1 CD2 CONECT CD1 4 CG 1HD1 2HD1 3HD1 CONECT CD2 4 CG 1HD2 2HD2 3HD2 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 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 CG CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 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 1H2 2H2 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 1H6 2H6 3H6 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 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 O5 H1 O1 C2 CONECT C2 4 C1 H2 O2 C3 CONECT C3 4 C2 1H3 2H3 C4 CONECT C4 4 C3 C5 H4 O4 CONECT C5 4 C4 C6 H5 O5 CONECT C6 4 C5 O6 1H6 2H6 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 1H11 2H11 C12 CONECT C12 4 C11 1H12 2H12 C13 CONECT C13 4 C12 1H13 2H13 C14 CONECT C14 4 C13 1H14 2H14 C15 CONECT C15 4 C14 1H15 2H15 C16 CONECT C16 4 C15 1H16 2H16 3H16 CONECT HO6 1 O6 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 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 DLP 134 CONECT C1 4 C2 O3P 1HC1 2HC1 CONECT C2 4 C1 C3 O2 HC2 CONECT C3 4 C2 O3 1HC3 2HC3 CONECT C4 4 C5 O4P 1HC4 2HC4 CONECT C5 4 C4 N 1HC5 2HC5 CONECT C6 4 N 1HC6 2HC6 3HC6 CONECT C7 4 N 1HC7 2HC7 3HC7 CONECT C8 4 N 1HC8 2HC8 3HC8 CONECT C11 3 C12 O3 O11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 4 C27 1H28 2H28 3H28 CONECT C31 3 C32 O2 O31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C33 C35 1H34 2H34 CONECT C35 4 C34 C36 1H35 2H35 CONECT C36 4 C35 C37 1H36 2H36 CONECT C37 4 C36 C38 1H37 2H37 CONECT C38 4 C37 C39 1H38 2H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 4 C40 C42 1H41 2H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 4 C43 C45 1H44 2H44 CONECT C45 4 C44 C46 1H45 2H45 CONECT C46 4 C45 C47 1H46 2H46 CONECT C47 4 C46 C48 1H47 2H47 CONECT C48 4 C47 1H48 2H48 3H48 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 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT HC2 1 C2 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 3HC6 1 C6 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 3HC7 1 C7 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 3HC8 1 C8 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 3H48 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 HN1 C44 CONECT C1 4 N1 C2 H1 C3 CONECT C2 3 C1 N2 O1 CONECT O1 1 C2 CONECT C3 4 C1 1H3 2H3 3H3 CONECT N2 3 C2 C4 HN2 CONECT C4 4 N2 C9 H4 C5 CONECT C5 4 C4 1H5 2H5 C6 CONECT C6 4 C5 H6 C7 C8 CONECT C7 4 C6 1H7 2H7 3H7 CONECT C8 4 C6 1H8 2H8 3H8 CONECT C9 3 C4 N3 O2 CONECT O2 1 C9 CONECT N3 3 C9 C12 HN3 CONECT C10 3 N4 O3 C13 CONECT O3 1 C10 CONECT C11 3 C12 O5 O4 CONECT O4 2 C11 HO4 CONECT O5 1 C11 CONECT C12 4 N3 C11 C13 H12 CONECT C13 4 C10 C12 H13 C14 CONECT C14 4 C13 1H14 2H14 3H14 CONECT N4 3 C10 C15 HN4 CONECT C15 4 N4 C16 H15 C17 CONECT C16 3 C15 N5 O6 CONECT O6 1 C16 CONECT C17 4 C15 1H17 2H17 3H17 CONECT C18 4 C23 1H18 2H18 3H18 CONECT C19 4 C27 1H19 2H19 3H19 CONECT C20 4 C29 1H20 2H20 3H20 CONECT C21 4 O8 1H21 2H21 3H21 CONECT C22 3 N6 O7 C23 CONECT C23 4 C18 C22 H23 C24 CONECT C24 4 C23 H24 N5 C25 CONECT C25 4 C24 1H25 2H25 C26 CONECT C26 4 C25 1H26 2H26 C27 CONECT C27 4 C19 C26 H27 C28 CONECT C28 4 C27 1H28 2H28 C29 CONECT C29 4 C20 C28 H29 C30 CONECT C30 4 C29 H30 O8 C31 CONECT C31 4 C30 1H31 2H31 C32 CONECT C32 3 C31 C37 C33 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 1H40 2H40 CONECT C41 4 C40 C42 1H41 2H41 CONECT C42 3 C41 N7 O10 CONECT O10 1 C42 CONECT O11 1 C39 CONECT N7 3 C42 C43 C46 CONECT C43 4 N7 C44 H43 C45 CONECT C44 3 N1 C43 O12 CONECT O12 1 C44 CONECT C45 4 C43 1H45 2H45 3H45 CONECT C46 4 N7 1H46 2H46 3H46 CONECT HO9 1 O9 CONECT H23 1 C23 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H24 1 C24 CONECT HN5 1 N5 CONECT H15 1 C15 CONECT HN4 1 N4 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT H12 1 C12 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HN2 1 N2 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H43 1 C43 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 3H46 1 C46 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 1 C45 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT HO4 1 O4 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H27 1 C27 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H29 1 C29 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT H30 1 C30 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H33 1 C33 END HET DLQ 136 HETSYN DLQ (2S,5R,8S,11R,12S,15S,18S,19S,E)-8-ISOBUTYL-18-((5S, HETSYN 2 DLQ 6S)-6-METHOXY-3,5-DIMETHYL-7-PHENYLHEPTYL)-1,2,5,12, HETSYN 3 DLQ 15,19-HEXAMETHYL-3,6,9,13,16,20,25-HEPTAOXO-1,4,7,10, HETSYN 4 DLQ 14,17,21-HEPTAAZACYCLOPENTACOS-21-ENE-11,22- HETSYN 5 DLQ DICARBOXYLIC ACID HETNAM DLQ DIHYDROMICROCYSTIN-LA FORMUL DLQ C46 H71 N7 O12 RESIDUE DLS 34 CONECT C2 4 C1 1H2 2H2 3H2 CONECT O1 1 C1 CONECT C1 3 C2 O1 N CONECT N 3 C1 CA HN CONECT CA 4 N C CB HCA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG 1HCB 2HCB CONECT CG 4 CB CD 1HCG 2HCG CONECT CD 4 CG CE 1HCD 2HCD CONECT CE 4 CD NZ 1HCE 2HCE CONECT NZ 3 CE CH HNZ CONECT CH3 4 CH 1HH3 2HH3 3HH3 CONECT OH 1 CH CONECT CH 3 NZ CH3 OH CONECT OXT 2 C HXT CONECT 1HH3 1 CH3 CONECT 2HH3 1 CH3 CONECT 3HH3 1 CH3 CONECT HNZ 1 NZ CONECT 1HCE 1 CE CONECT 2HCE 1 CE CONECT 1HCD 1 CD CONECT 2HCD 1 CD CONECT 1HCG 1 CG CONECT 2HCG 1 CG CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT HCA 1 CA CONECT HN 1 N CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 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 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG CE 1HD 2HD CONECT CE 4 CD NZ 1HE 2HE CONECT NZ 3 CE 1HZ 2HZ CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 1HZ 1 NZ CONECT 2HZ 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 C5 O4 CONECT O4 2 C4 C21 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 C7 O6 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 C9 O8 CONECT O8 2 C8 HO8 CONECT C9 3 C8 C10 C16 CONECT C10 4 C9 C11 O10 H10 CONECT O10 2 C10 C1* CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C15 O12 C13 CONECT O12 2 C12 2HO1 CONECT C13 3 C12 C14 O13 CONECT O13 1 C13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C12 C16 1H15 2H15 CONECT C16 3 C9 C15 C17 CONECT C17 3 C16 C18 O17 CONECT O17 2 C17 7HO1 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 C20 O19 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT C21 4 O4 1H21 2H21 3H21 CONECT C1* 4 O10 C2* O5* H1* CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C3* 4 C2* C4* N3* H3* CONECT N3* 3 C3* 1HN* 2HN* CONECT C4* 4 C3* C5* O4* H4* CONECT O4* 2 C4* *HO4 CONECT C5* 4 C4* C6* O5* H5* CONECT O5* 2 C1* C5* CONECT C6* 4 C5* 1H6* 2H6* 3H6* CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 2HO1 1 O12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 7HO1 1 O17 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT 1HN* 1 N3* CONECT 2HN* 1 N3* CONECT H4* 1 C4* CONECT *HO4 1 O4* CONECT H5* 1 C5* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT 3H6* 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 C5 O4 CONECT O4 2 C4 C21 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 C7 O6 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 C9 O8 CONECT O8 2 C8 HO8 CONECT C9 3 C8 C10 C16 CONECT C10 4 C9 C11 O10 H10 CONECT O10 2 C10 C1* CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C15 O12 C13 CONECT O12 2 C12 2HO1 CONECT C13 3 C12 C14 O13 CONECT O13 1 C13 CONECT C14 4 C13 O14 1H14 2H14 CONECT O14 2 C14 4HO1 CONECT C15 4 C12 C16 1H15 2H15 CONECT C16 3 C9 C15 C17 CONECT C17 3 C16 C18 O17 CONECT O17 2 C17 7HO1 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 C20 O19 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT C21 4 O4 1H21 2H21 3H21 CONECT C1* 4 O10 C2* O5* H1* CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C3* 4 C2* C4* N3* H3* CONECT N3* 3 C3* 1HN* 2HN* CONECT C4* 4 C3* C5* O4* H4* CONECT O4* 2 C4* *HO4 CONECT C5* 4 C4* C6* O5* H5* CONECT O5* 2 C1* C5* CONECT C6* 4 C5* 1H6* 2H6* 3H6* CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 2HO1 1 O12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 4HO1 1 O14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 7HO1 1 O17 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT 1HN* 1 N3* CONECT 2HN* 1 N3* CONECT H4* 1 C4* CONECT *HO4 1 O4* CONECT H5* 1 C5* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT 3H6* 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 C5 O4 CONECT O4 2 C4 C21 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 C7 O6 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 C9 O8 CONECT O8 2 C8 HO8 CONECT C9 3 C8 C10 C16 CONECT C10 4 C9 C11 O10 H10 CONECT O10 2 C10 C1* CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C15 O12 C13 CONECT O12 2 C12 2HO1 CONECT C13 3 C12 C14 O13 CONECT O13 1 C13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C12 C16 1H15 2H15 CONECT C16 3 C9 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 C20 O19 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT C21 4 O4 1H21 2H21 3H21 CONECT C1* 4 O10 C2* O5* H1* CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C3* 4 C2* C4* N3* H3* CONECT N3* 3 C3* 1HN* 2HN* CONECT C4* 4 C3* C5* O4* H4* CONECT O4* 2 C4* *HO4 CONECT C5* 4 C4* C6* O5* H5* CONECT O5* 2 C1* C5* CONECT C6* 4 C5* 1H6* 2H6* 3H6* CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 2HO1 1 O12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H17 1 C17 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT 1HN* 1 N3* CONECT 2HN* 1 N3* CONECT H4* 1 C4* CONECT *HO4 1 O4* CONECT H5* 1 C5* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT 3H6* 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 C5 O4 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 C7 O6 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 C9 O8 CONECT O8 2 C8 HO8 CONECT C9 3 C8 C10 C16 CONECT C10 4 C9 C11 O10 H10 CONECT O10 2 C10 C1* CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C15 O12 C13 CONECT O12 2 C12 2HO1 CONECT C13 3 C12 C14 O13 CONECT O13 1 C13 CONECT C14 4 C13 O14 1H14 2H14 CONECT O14 2 C14 4HO1 CONECT C15 4 C12 C16 1H15 2H15 CONECT C16 3 C9 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 C20 O19 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT C1* 4 O10 C2* O5* H1* CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C3* 4 C2* C4* N3* H3* CONECT N3* 3 C3* 1HN* 2HN* CONECT C4* 4 C3* C5* O4* H4* CONECT O4* 2 C4* *HO4 CONECT C5* 4 C4* C6* O5* H5* CONECT O5* 2 C1* C5* CONECT C6* 4 C5* 1H6* 2H6* 3H6* 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 1H11 1 C11 CONECT 2H11 1 C11 CONECT 2HO1 1 O12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 4HO1 1 O14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H17 1 C17 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT 1HN* 1 N3* CONECT 2HN* 1 N3* CONECT H4* 1 C4* CONECT *HO4 1 O4* CONECT H5* 1 C5* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT 3H6* 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 C7 O6 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 C9 O8 CONECT O8 2 C8 HO8 CONECT C9 3 C8 C10 C16 CONECT C10 4 C9 C11 O10 H10 CONECT O10 2 C10 C1* CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C15 O12 C13 CONECT O12 2 C12 2HO1 CONECT C13 3 C12 C14 O13 CONECT O13 1 C13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C12 C16 1H15 2H15 CONECT C16 3 C9 C15 C17 CONECT C17 3 C16 C18 O17 CONECT O17 2 C17 7HO1 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 C20 O19 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT C1* 4 O10 C2* O5* H1* CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C3* 4 C2* C4* N3* H3* CONECT N3* 3 C3* 1HN* 2HN* CONECT C4* 4 C3* C5* O4* H4* CONECT O4* 2 C4* *HO4 CONECT C5* 4 C4* C6* O5* H5* CONECT O5* 2 C1* C5* CONECT C6* 4 C5* 1H6* 2H6* 3H6* 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 1H11 1 C11 CONECT 2H11 1 C11 CONECT 2HO1 1 O12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 7HO1 1 O17 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT 1HN* 1 N3* CONECT 2HN* 1 N3* CONECT H4* 1 C4* CONECT *HO4 1 O4* CONECT H5* 1 C5* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT 3H6* 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 1H8 2H8 CONECT C9 4 C8 C10 C13 O9 CONECT C10 4 C9 C19 1H10 2H10 CONECT C11 3 C18 C19 O11 CONECT C12 3 C15 C18 O12 CONECT C13 3 C9 C14 O13 CONECT C14 4 C13 O14 1H14 2H14 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 1H21 2H21 3H21 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* 1H2* 2H2* 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* 1H6* 2H6* 3H6* CONECT O4* 2 C4* 4HO* CONECT O5* 2 C1* C5* CONECT N3* 4 C3* 1HN* 2HN* 3HN* CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT HO6 1 O6 CONECT HO9 1 O9 CONECT HO11 1 O11 CONECT HO14 1 O14 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT H5* 1 C5* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT 3H6* 1 C6* CONECT 4HO* 1 O4* CONECT 1HN* 1 N3* CONECT 2HN* 1 N3* CONECT 3HN* 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 1H8 2H8 CONECT C9 4 C8 C10 C13 O9 CONECT C10 4 C9 C20 1H10 2H10 CONECT C11 3 C18 C20 O11 CONECT C12 3 C15 C18 O12 CONECT C13 3 C9 C14 O13 CONECT C14 4 C13 O14 1H14 2H14 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 1H21 2H21 3H21 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* 1H2* 2H2* 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* 1H6* 2H6* 3H6* CONECT O5* 2 C1* C5* CONECT N3* 4 C3* 1HN* 2HN* 3HN* CONECT I4* 1 C4* CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT HO6 1 O6 CONECT HO9 1 O9 CONECT HO11 1 O11 CONECT HO14 1 O14 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT H5* 1 C5* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT 3H6* 1 C6* CONECT 1HN* 1 N3* CONECT 2HN* 1 N3* CONECT 3HN* 1 N3* END HET DM7 68 HETSYN DM7 4'-DEOXY-4'-IODOADRIAMYCIN HETNAM DM7 4'-DEOXY-4'-IODODOXORUBICIN FORMUL DM7 C27 H29 N1 O10 I1 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 1H8 2H8 CONECT C9 4 C8 C10 C13 O9 CONECT C10 4 C9 C19 1H10 2H10 CONECT C11 3 C18 C19 O11 CONECT C12 3 C15 C18 O12 CONECT C13 3 C9 C14 O13 CONECT C14 4 C13 1H14 2H14 3H14 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 1H21 2H21 3H21 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* 1H6* 2H6* 3H6* CONECT O5* 2 C1* C5* CONECT O4* 2 C4* *HO4 CONECT N3* 3 C3* 1HN* 2HN* CONECT BR 1 C2* CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 O11 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT H6 1 O6 CONECT H9 1 O9 CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT H5* 1 C5* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT 3H6* 1 C6* CONECT *HO4 1 O4* CONECT 1HN* 1 N3* CONECT 2HN* 1 N3* END HET DM8 67 HETSYN DM8 WP401; DAUNOMYCIN DERIVATIVE; DAUNORUBICIN DERIVATIVE HETNAM DM8 2'-BROMO-4'-EPIDAUNORUBICIN FORMUL DM8 C27 H28 N1 O10 BR1 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 1H8 2H8 CONECT C9 4 C8 O9 C10 C13 CONECT O9 2 C9 HO9 CONECT C10 4 C9 C19 1H10 2H10 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 1H14 2H14 3H14 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 1H21 2H21 3H21 CONECT C1* 4 O7 C2* O5* H1* CONECT C2* 4 C1* C3* 1H2* 2H2* 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* 1H6* 2H6* 3H6* CONECT N3* 3 C3* C31 C41 CONECT C31 4 N3* O31 1H31 2H31 CONECT O31 2 C31 HO31 CONECT C41 4 N3* C42 1H41 2H41 CONECT C42 4 C41 O42 1H42 2H42 CONECT O42 2 C42 C43 CONECT C43 4 O42 1H43 2H43 3H43 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT HO5 1 O5 CONECT HO6 1 O6 CONECT HO9 1 O9 CONECT HO11 1 O11 CONECT HO12 1 O12 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT HO4* 1 O4* CONECT H5* 1 C5* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT 3H6* 1 C6* CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT HO31 1 O31 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 3H43 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 C2 O1 1H1 2H1 CONECT O1 2 C1 PA CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 1H4 2H4 3H4 CONECT C5 4 C3 1H5 2H5 3H5 CONECT PA 4 O1 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PB 3HOB CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 3HOB 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' 1HM3 2HM3 3HM3 CONECT CM5 4 C5' 1HM5 2HM5 3HM5 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 1HM3 1 CM3 CONECT 2HM3 1 CM3 CONECT 3HM3 1 CM3 CONECT 1HM5 1 CM5 CONECT 2HM5 1 CM5 CONECT 3HM5 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 1HB2 2HB2 3HB2 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 1HH1 2HH1 CONECT CH2 4 N CM2 1HH2 2HH2 CONECT CM1 4 CH1 1HM1 2HM1 3HM1 CONECT CM2 4 CH2 1HM2 2HM2 3HM2 CONECT OXT 2 C HXT CONECT HB1 1 CB1 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 3HB2 1 CB2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HO 1 OH CONECT 1HH1 1 CH1 CONECT 2HH1 1 CH1 CONECT 1HH2 1 CH2 CONECT 2HH2 1 CH2 CONECT 1HM1 1 CM1 CONECT 2HM1 1 CM1 CONECT 3HM1 1 CM1 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 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 1HN3 CONECT N1 2 C2 C7A CONECT C2 3 N3 N1 1H2 CONECT C7A 3 N1 C3A C7 CONECT C3A 3 N3 C7A C4 CONECT C4 3 C3A C5 1H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 C9 CONECT C7 3 C7A C6 1H7 CONECT C8 4 C5 1H8 2H8 3H8 CONECT C9 4 C6 1H9 2H9 3H9 CONECT 1H2 1 C2 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H4 1 C4 CONECT 1H7 1 C7 CONECT 1HN3 1 N3 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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 N12 1H11 2H11 CONECT N12 4 C11 C16 C17 C18 CONECT C13 4 N1 1H13 2H13 3H13 CONECT C14 4 N1 1H14 2H14 3H14 CONECT C15 4 N1 1H15 2H15 3H15 CONECT C16 4 N12 1H16 2H16 3H16 CONECT C17 4 N12 1H17 2H17 3H17 CONECT C18 4 N12 1H18 2H18 3H18 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 END HET DME 56 HETNAM DME DECAMETHONIUM ION FORMUL DME C16 H38 N2 2+ RESIDUE DMF 12 CONECT C1 4 N 1H1 2H1 3H1 CONECT C2 4 N 1H2 2H2 3H2 CONECT C 3 O N HC CONECT O 1 C CONECT N 3 C1 C2 C CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 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 1HA 2HA CONECT N 3 CA C4 C5 CONECT C4 4 N 1H4 2H4 3H4 CONECT C5 4 N 1H5 2H5 3H5 CONECT HXT 1 OXT CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 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 HN2 H CONECT CA 4 N CB C 1HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG CE1 CE2 CONECT CE1 4 ND2 1HE1 2HE1 3HE1 CONECT CE2 4 ND2 1HE2 2HE2 3HE2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HE1 1 CE1 CONECT 2HE1 1 CE1 CONECT 3HE1 1 CE1 CONECT 1HE2 1 CE2 CONECT 2HE2 1 CE2 CONECT 3HE2 1 CE2 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HA 1 CA CONECT HN2 1 N CONECT H 1 N 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 N3 CM2 CONECT CM2 4 C2 1HM2 2HM2 3HM2 CONECT N3 3 C2 C4 CM3 CONECT CM3 4 N3 1HM3 2HM3 3HM3 CONECT C4 3 N3 C5 H4 CONECT C5 3 N1 C4 H5 CONECT HN1 1 N1 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT 1HM3 1 CM3 CONECT 2HM3 1 CM3 CONECT 3HM3 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 1H1 2H1 CONECT N5 3 C1 C5 HN5 CONECT C5 4 C4 N5 C6 H5 CONECT C6 4 C5 O6 1H6 2H6 CONECT O6 2 C6 HO6 CONECT 1H1 1 C1 CONECT 2H1 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO6 1 O6 CONECT HN5 1 N5 END HET DMJ 24 HETNAM DMJ 1-DEOXYMANNOJIRIMYCIN FORMUL DMJ C6 H13 N1 O4 RESIDUE DMK 22 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HCA CONECT CB 4 CA CG1 CG2 CG3 CONECT CG1 3 CB OD1 OD2 CONECT CG2 4 CB 1HG2 2HG2 3HG2 CONECT CG3 4 CB 1HG3 2HG3 3HG3 CONECT OD1 2 CG1 OHD1 CONECT OD2 1 CG1 CONECT C 3 CA O O1 CONECT O 1 C CONECT O1 2 C HO1 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HCA 1 CA CONECT OHD1 1 OD1 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 1 CG2 CONECT 1HG3 1 CG3 CONECT 2HG3 1 CG3 CONECT 3HG3 1 CG3 CONECT HO1 1 O1 END HET DMK 22 HETNAM DMK 3,3-DIMETHYL ASPARTIC ACID FORMUL DMK C6 H11 N1 O4 RESIDUE DML 8 CONECT CM1 31HM1 2HM1 3HM1 CONECT CM2 31HM2 2HM2 3HM2 CONECT 1HM1 1 CM1 CONECT 2HM1 1 CM1 CONECT 3HM1 1 CM1 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 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 C5 O4 CONECT O4 2 C4 C21 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 C7 O6 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 C9 O8 CONECT O8 2 C8 HO8 CONECT C9 3 C8 C10 C16 CONECT C10 4 C9 C11 O10 H10 CONECT O10 2 C10 C1* CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C15 O12 C13 CONECT O12 2 C12 2HO1 CONECT C13 3 C12 C14 O13 CONECT O13 1 C13 CONECT C14 4 C13 O14 1H14 2H14 CONECT O14 2 C14 4HO1 CONECT C15 4 C12 C16 1H15 2H15 CONECT C16 3 C9 C15 C17 CONECT C17 3 C16 C18 O17 CONECT O17 2 C17 7HO1 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 C20 O19 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT C21 4 O4 1H21 2H21 3H21 CONECT C1* 4 O10 C2* O5* H1* CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C3* 4 C2* C4* N3* H3* CONECT C4* 4 C3* C5* O4* H4* CONECT O4* 2 C4* *HO4 CONECT C5* 4 C4* C6* O5* H5* CONECT O5* 2 C1* C5* CONECT C6* 4 C5* 1H6* 2H6* 3H6* CONECT N3* 3 C3* C33 C53 CONECT C33 4 N3* C23 1H33 2H33 CONECT C23 4 C33 O16 O23 H23 CONECT O16 2 C23 C63 CONECT C63 4 O16 C53 1H63 2H63 CONECT C53 4 N3* C63 1H53 2H53 CONECT O23 2 C23 C73 CONECT C73 4 O23 1H73 2H73 3H73 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 2HO1 1 O12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 4HO1 1 O14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 7HO1 1 O17 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT *HO4 1 O4* CONECT H5* 1 C5* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT 3H6* 1 C6* CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 1H63 1 C63 CONECT 2H63 1 C63 CONECT H23 1 C23 CONECT 1H73 1 C73 CONECT 2H73 1 C73 CONECT 3H73 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 1H2 2H2 3H2 CONECT C3 4 N1 1H3 2H3 3H3 CONECT HN1 1 N1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 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 1HCO F1 F2 CONECT NO 3 CAO 1HNO 2HNO CONECT CBO 4 CAO CGO 1HBO 2HBO CONECT CGO 4 CBO CDO 1HGO 2HGO CONECT CDO 4 CGO NEO 1HDO 2HDO CONECT NEO 3 CDO 1HEO 2HEO CONECT C 3 CAO O OH CONECT O 1 C CONECT OH 2 C HXT CONECT F1 1 CO CONECT F2 1 CO CONECT 1HEO 1 NEO CONECT 2HEO 1 NEO CONECT 1HDO 1 CDO CONECT 2HDO 1 CDO CONECT 1HGO 1 CGO CONECT 2HGO 1 CGO CONECT 1HBO 1 CBO CONECT 2HBO 1 CBO CONECT 1HCO 1 CO CONECT 1HNO 1 NO CONECT 2HNO 1 NO CONECT HXT 1 OH END HET DMO 24 HETNAM DMO ALPHA-DIFLUOROMETHYLORNITHINE FORMUL DMO C6 H12 N2 O2 F2 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 1H20 2H20 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 1H27 2H27 CONECT C30 4 C3 C31 1H30 2H30 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 1H60 2H60 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 N7 C71 1H70 2H70 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 1H77 2H77 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 7HO2 CONECT O77 2 C77 7HO7 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT 1H60 1 C60 CONECT 2H60 1 C60 CONECT H62 1 C62 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT 1H70 1 C70 CONECT 2H70 1 C70 CONECT H72 1 C72 CONECT H73 1 C73 CONECT H75 1 C75 CONECT H76 1 C76 CONECT 1H77 1 C77 CONECT 2H77 1 C77 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT 7HO2 1 O27 CONECT 7HO7 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- HETNAM 2 DMP BIS(HYDROXY)-[1,3-BIS([4-HYDROXYMETHYL-PHENYL]METHYL)- HETNAM 3 DMP 4,7-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 1H2 2H2 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 1H7 2H7 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 1HN2 2HN2 CONECT C29 3 C20 C28 H29 CONECT C31 4 C3 C32 1H31 2H31 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 1H61 2H61 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 1HN7 2HN7 CONECT C77 3 C72 C78 H77 CONECT C78 3 C77 C79 H78 CONECT C79 3 C70 C78 H79 CONECT 1H2 1 C2 CONECT 2H2 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT 1HN2 1 N29 CONECT 2HN2 1 N29 CONECT H29 1 C29 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT 1H61 1 C61 CONECT 2H61 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 1HN7 1 N79 CONECT 2HN7 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- HETNAM 2 DMQ BIS(HYDROXY)-1,3-BIS([(3-AMINO)PHENYL]METHYL)-4,7- HETNAM 3 DMQ BIS(PHENYLMETHYL)-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 1HO1 CONECT C2 4 C1 O2 C3 1H2 CONECT O2 2 C2 1HO2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 3 C3 O4A O4B CONECT O4A 2 C4 1HO4 CONECT O4B 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 1HO2 1 O2 CONECT 1HO4 1 O4A CONECT 1HO1 1 O1B END HET DMR 15 HETNAM DMR 2-HYDROXY-SUCCINIC ACID FORMUL DMR C4 H6 O5 RESIDUE DMS 10 CONECT S 3 C1 C2 O CONECT O 1 S CONECT C1 4 S 1H1 2H1 3H1 CONECT C2 4 S 1H2 2H2 3H2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 END HET DMS 10 HETNAM DMS DIMETHYL SULFOXIDE FORMUL DMS C2 H6 O1 S1 RESIDUE DMT 36 CONECT N 3 CA CN HN CONECT CN 4 N 1HCN 2HCN 3HCN 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 1HD1 2HD1 CONECT CD2 4 CG2 1HD2 2HD2 3HD2 CONECT CD3 4 CG2 1HD3 2HD3 3HD3 CONECT CE 3 CD1 CZ HE CONECT CZ 3 CE CH HZ CONECT CH 4 CZ 1HH 2HH 3HH CONECT O 1 C CONECT OXT 2 C HXT CONECT OG1 2 CB HG1 CONECT HN 1 N CONECT 1HCN 1 CN CONECT 2HCN 1 CN CONECT 3HCN 1 CN CONECT HA 1 CA CONECT HB 1 CB CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 1 CD2 CONECT 1HD3 1 CD3 CONECT 2HD3 1 CD3 CONECT 3HD3 1 CD3 CONECT HE 1 CE CONECT HZ 1 CZ CONECT 1HH 1 CH CONECT 2HH 1 CH CONECT 3HH 1 CH CONECT HG1 1 OG1 CONECT HXT 1 OXT 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 C6 C2 O49 H1 CONECT C2 4 C1 C3 O55 H2 CONECT C3 4 C2 C4 O7 H3 CONECT C4 4 C3 C57 O5 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 1H18 2H18 CONECT C19 4 C18 C22 1H19 2H19 CONECT C22 4 C19 C25 1H22 2H22 CONECT C25 4 C22 C28 1H25 2H25 CONECT C28 4 C25 C31 1H28 2H28 CONECT C31 4 C28 C34 1H31 2H31 CONECT C34 4 C31 C37 1H34 2H34 CONECT C37 4 C34 C40 1H37 2H37 CONECT C40 4 C37 C43 1H40 2H40 CONECT C43 4 C40 1H43 2H43 3H43 CONECT O49 2 C1 H49 CONECT O55 2 C2 H55 CONECT C57 4 C4 O61 1H57 2H57 CONECT O61 2 C57 H61 CONECT C5 4 O3 C7 C10 H5 CONECT C7 4 C5 O4 C8 H7 CONECT C8 4 C7 O2 C9 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 1H11 2H11 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 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 3H43 1 C43 CONECT H49 1 O49 CONECT H55 1 O55 CONECT 1H57 1 C57 CONECT 2H57 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 1H11 1 C11 CONECT 2H11 1 C11 CONECT HO6 1 O6 END HET DMU 75 HETSYN DMU DECYL 4-O-ALPHA-D-GLUCOPYRANOSYL-BETA-D- HETSYN 2 DMU GLUCOPYRANOSIDE; 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 3H32 2H32 1H32 CONECT C4 4 C3 C5 2H4 1H4 CONECT C5 4 C4 3H5 2H5 1H5 CONECT O11 2 C1 H1O CONECT O12 1 C1 CONECT O21 2 C2 H21 CONECT O31 2 C3 H31 CONECT 3H32 1 C32 CONECT 2H32 1 C32 CONECT 1H32 1 C32 CONECT 2H4 1 C4 CONECT 1H4 1 C4 CONECT 3H5 1 C5 CONECT 2H5 1 C5 CONECT 1H5 1 C5 CONECT H31 1 O31 CONECT H1O 1 O11 CONECT H2 1 C2 CONECT H21 1 O21 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 1H5M 2H5M 3H5M 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 1H6M 2H6M 3H6M CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT H3A 1 C3A CONECT H3D 1 C3D CONECT 1H6M 1 C6M CONECT 2H6M 1 C6M CONECT 3H6M 1 C6M CONECT H3B 1 C3B CONECT H3C 1 C3C END HET DMW 24 HETNAM DMW 2,3-DIMETHYL-1,4-NAPHTHOQUINONE FORMUL DMW C12 H10 O2 RESIDUE DMX 36 CONECT C1 3 H1 C6 C2 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 1H7 2H7 N8 CONECT N8 4 C7 C12 C13 C9 CONECT C9 4 N8 1H9 2H9 C17 CONECT C10 4 C17 1H10 2H10 S11 CONECT S11 4 C10 O14 O15 O16 CONECT C12 4 N8 1H12 2H12 3H12 CONECT C13 4 N8 1H13 2H13 3H13 CONECT O14 1 S11 CONECT O15 1 S11 CONECT O16 1 S11 CONECT C17 4 C9 C10 1H17 2H17 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H10 1 C10 CONECT 2H10 1 C10 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 1H6 2H6 3H6 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 1H12 2H12 3H12 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 1H18 2H18 3H18 CONECT C19 3 C16 O4 N7 CONECT O4 1 C19 CONECT N7 3 C19 C20 HN7 CONECT C20 4 N7 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 3 C21 N8 N9 CONECT N8 2 C22 HN8 CONECT N9 3 C22 1HN9 2HN9 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT HN3 1 N3 CONECT H9 1 C9 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT HN5 1 N5 CONECT H15 1 C15 CONECT H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT HN7 1 N7 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT HN8 1 N8 CONECT 1HN9 1 N9 CONECT 2HN9 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 1H41 2H41 3H41 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 1H31 2H31 3H31 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 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H21 1 C21 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 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 END HET DMZ 40 HETSYN DMZ DIMETHYLSULFAPHENAZOLE HETNAM DMZ 4-METHYL-N-METHYL-N-(2-PHENYL-2H-PYRAZOL-3-YL) HETNAM 2 DMZ BENZENESULFONAMIDE 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 1H5C 2H5C CONECT C6 4 C8 1H6C 2H6C 3H6C CONECT C7 4 C8 1H7C 2H7C 3H7C 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 1H22 2H22 CONECT C23 4 C2 C25 1H23 2H23 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 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H3 1 N3 CONECT H4 1 C4 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT H8 1 C8 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 3H6C 1 C6 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 3H7C 1 C7 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H21 1 O21 CONECT H19 1 O19 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H37 1 O37 CONECT H13D 1 C13 END HET DN1 70 HETSYN DN1 PEPTIDOMIMETIC INHIBITOR HETNAM DN1 3-({(2S)-2-[({(1R)-1-[({(1R)-1-[(R)-CARBOXY(HYDROXY) HETNAM 2 DN1 METHYL]-3,3-DIFLUOROPROPYL}AMINO)CARBONYL]-3- HETNAM 3 DN1 METHYLBUTYL}AMINO)CARBONYL]-2,3-DIHYDRO-1H-INDOL-2-YL} HETNAM 4 DN1 METHYL)THIOPHENE-2-CARBOXYLIC ACID FORMUL DN1 C26 H31 N3 O7 F2 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 1H5C 2H5C CONECT C6 4 C8 1H6C 2H6C 3H6C CONECT C7 4 C8 1H7C 2H7C 3H7C 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 1H13 2H13 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 1H22 2H22 CONECT C23 4 C2 C25 1H23 2H23 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 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H3 1 N3 CONECT H4 1 C4 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT H8 1 C8 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 3H6C 1 C6 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 3H7C 1 C7 CONECT H11 1 N11 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H21 1 O21 CONECT H19 1 O19 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H28 1 C28 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) HETNAM 2 DN2 METHYL]-3,3-DIFLUOROPROPYL}AMINO)CARBONYL]-3- HETNAM 3 DN2 METHYLBUTYL}AMINO)CARBONYL]-2,3-DIHYDRO-1H-INDOL-2-YL} HETNAM 4 DN2 METHYL)THIOPHENE-2-CARBOXYLIC ACID FORMUL DN2 C26 H31 N3 O7 F2 S1 RESIDUE DNC 18 CONECT C1 3 C2 C6 O1 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 O2 CONECT O2 2 C2 HO2 CONECT C3 3 C2 C4 N1 CONECT N1 3 C3 O3 O4 CONECT O3 1 N1 CONECT O4 1 N1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N2 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 4O1PN O2PN O3P O5'N CONECT O1PN 1 PN CONECT O2PN 2 PN OHPN CONECT O3P 2 PN PA CONECT O5'N 2 PN C5'N CONECT C5'N 4O5'N C4'N 1H5N 2H5N CONECT C4'N 4C5'N O4'N C3'N 1H4N CONECT O4'N 2C4'N C1'N CONECT C3'N 4C4'N O3'N C2'N CH3N CONECT O3'N 2C3'N OH3N CONECT C2'N 4C3'N O2'N C1'N CH2' CONECT O2'N 2C2'N OH2' CONECT C1'N 4O4'N C2'N N1N CH1N CONECT N1N 3C1'N C6N C2N CONECT C6N 3 N1N C5N CH6N CONECT C5N 3 C6N C4N CH5N CONECT C4N 3 C5N C3N CH4N CONECT C3N 3 C4N C2N C7N CONECT C2N 3 N1N C3N CH2N CONECT C7N 3 C3N O7N O8N CONECT O7N 2 C7N OH7N CONECT O8N 1 C7N CONECT PA 4 O3P O1PA O2PA O5'A CONECT O1PA 1 PA CONECT O2PA 2 PA OHPA CONECT O5'A 2 PA C5'A CONECT C5'A 4O5'A C4'A 1H5A 2H5A CONECT C4'A 4C5'A O4'A C3'A 4H'A CONECT O4'A 2C4'A C1'A CONECT C3'A 4C4'A O3'A C2'A CH3A CONECT O3'A 2C3'A 3H'A CONECT C2'A 4C3'A O2'A C1'A 2H'A CONECT O2'A 2C2'A OH'A CONECT C1'A 4O4'A C2'A N9A 1H'A CONECT N9A 3C1'A C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A CH2A 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 CH8A CONECT N6A 3 C6A 1HN6 2HN6 CONECT 1HN6 1 N6A CONECT 2HN6 1 N6A CONECT CH8A 1 C8A CONECT CH2A 1 C2A CONECT 1H'A 1C1'A CONECT 2H'A 1C2'A CONECT OH'A 1O2'A CONECT CH3A 1C3'A CONECT 3H'A 1O3'A CONECT 4H'A 1C4'A CONECT 1H5A 1C5'A CONECT 2H5A 1C5'A CONECT OHPA 1O2PA CONECT OHPN 1O2PN CONECT 1H5N 1C5'N CONECT 2H5N 1C5'N CONECT 1H4N 1C4'N CONECT CH3N 1C3'N CONECT OH3N 1O3'N CONECT CH2' 1C2'N CONECT OH2' 1O2'N CONECT CH1N 1C1'N CONECT CH6N 1 C6N CONECT CH5N 1 C5N CONECT CH4N 1 C4N CONECT OH7N 1 O7N CONECT CH2N 1 C2N 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 1HN 2HN CONECT CA 4 N C HA CB CONECT C 3 CA O1 O CONECT O 1 C CONECT CB 4 CA 1HB 2HB CG CONECT CG 4 CB 1HG 2HG CD CONECT CD 4 CG 1HD 2HD CE CONECT CE 4 CD 1HE 2HE 3HE CONECT O1 2 C HO1 CONECT HO1 1 O1 CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 3HE 1 CE END HET DNE 22 HETNAM DNE D-NORLEUCINE FORMUL DNE C6 H13 N1 O2 RESIDUE DNF 17 CONECT C1 3 C6 O1 C2 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 N2 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 N4 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 N H1 O1 CONECT O1 1 C1 CONECT N 3 C1 1HN CA CONECT CA 4 N HA C CB CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA 1HB 2HB CG CONECT CG 4 CB 1HG 2HG CD CONECT CD 4 CG 1HD 2HD CE CONECT CE 4 CD 1HE 2HE 3HE CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT H1 1 C1 CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 3HE 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 1H7 2H7 CONECT C8 4 C7 C6 1H8 2H8 CONECT C3 4 C4 C5 N1 H3 CONECT C4 4 C3 C6 N2 H4 CONECT C5 4 C7 C3 1H5 2H5 CONECT C6 4 C8 C4 1H6 2H6 CONECT N1 3 C3 1H1 2H1 CONECT N2 3 C4 1H2 2H2 CONECT 1H1 1 N1 CONECT 2H1 1 N1 CONECT 1H2 1 N2 CONECT 2H2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 END HET DNH 22 HETNAM DNH 1R,2R-DIAMINOCYCLOHEXANE FORMUL DNH C6 H14 N2 RESIDUE DNJ 24 CONECT C1 4 C2 N5 1H1 2H1 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 O6 1H6 2H6 CONECT O6 2 C6 HO6 CONECT N5 3 C1 C5 HN5 CONECT 1H1 1 C1 CONECT 2H1 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 1H6 1 C6 CONECT 2H6 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 HA HA2 CONECT C 3 CA O H CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG CE 1HD 2HD CONECT CE 4 CD NZ 1HE 2HE CONECT NZ 3 CE 1HZ 2HZ CONECT H 1 C CONECT HA2 1 CA CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 1HZ 1 NZ CONECT 2HZ 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 HN CONECT CA 4 N C HA CB CONECT C 3 CA O1 O CONECT O 1 C CONECT CB 4 CA 1HB 2HB CG CONECT CG 4 CB 1HG 2HG CD CONECT CD 4 CG 1HD 2HD CE CONECT CE 4 CD 1HE 2HE 3HE CONECT O1 2 C HO1 CONECT HO1 1 O1 CONECT HA 1 CA CONECT HN 1 N CONECT HC1 1 C1 CONECT HC2 1 C1 CONECT HC3 1 C1 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 3HE 1 CE END HET DNM 25 HETNAM DNM N-METHYL-D-NORLEUCINE FORMUL DNM C7 H15 N1 O2 RESIDUE DNN 33 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 N7 H7 CONECT C8 4 C7 C9 N8 H8 CONECT C9 4 C8 1H9 2H9 3H9 CONECT N7 3 C7 1HN7 2HN7 CONECT N8 3 C8 1HN8 2HN8 CONECT HO2 1 O2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1HN7 1 N7 CONECT 2HN7 1 N7 CONECT 1HN8 1 N8 CONECT 2HN8 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 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA NG 1HB 2HB CONECT NG 4 CB 1HG 2HG 3HG CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 NG CONECT 2HG 1 NG CONECT 3HG 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 1H5 CONECT C6 3 C4 C8 1H6 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 1H5 1 C5 CONECT 1H6 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 O1P O2P O5* O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* 1H5* 2H5* C4* CONECT C4* 4 C5* H4* O4* C3* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* H1* N1 C2* CONECT N1 3 C1* C6 C2 CONECT C6 3 N1 H6 C5 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 HN3 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C6 C4 H5 CONECT C2* 4 C1* 1H2* 2H2* C3* CONECT C3* 4 C4* C2* H3* O3* CONECT O3* 2 C3* H3T CONECT O3P 2 P 3HOP CONECT 1H5* 1 C5* CONECT 2H5* 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 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P 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 1H1 2H1 3H1 CONECT N1 3 C1 C3 C2 CONECT C2 4 N1 1H2 2H2 3H2 CONECT C3 3 N1 C12 C4 CONECT C4 3 C3 H4 C5 CONECT C5 3 C4 H5 C6 CONECT C6 3 C5 H6 C7 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 S C9 CONECT S 4 C8 NZ OA OB CONECT OA 1 S CONECT OB 1 S CONECT NZ 3 S CE HNZ CONECT CE 4 NZ CD 1HE 2HE CONECT CD 4 CE CG 1HD 2HD CONECT CG 4 CD CB 1HG 2HG CONECT CB 4 CG CA 1HB 2HB CONECT CA 4 CB C HA N CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT N 3 CA 1HN 2HN CONECT C9 3 C8 H9 C10 CONECT C10 3 C9 H10 C11 CONECT C11 3 C10 H11 C12 CONECT C12 3 C3 C7 C11 CONECT HO 1 O CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT HNZ 1 NZ CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 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 1H13 2H13 3H13 CONECT C12 4 C13 C11 1H12 2H12 CONECT C11 4 C12 C9 1H11 2H11 CONECT C9 4 C11 C8 1H9 2H9 CONECT C8 4 C9 C7 1H8 2H8 CONECT C7 4 C8 C10 C6 H7 CONECT C10 4 C7 1H10 2H10 3H10 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 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H7 1 C7 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 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 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG CE 1HD 2HD CONECT CE 3 OE1 CD 1HE CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HE 1 CE CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HA 1 CA CONECT H 1 N CONECT HN2 1 N 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 1HO CONECT O3 2 C11 3HO CONECT O5 2 C13 5HO CONECT O7 2 C15 7HO CONECT C1 4 N1 C2 1HC1 2HC1 CONECT C2 4 N2 C1 1HC2 2HC2 CONECT C3 4 N2 C4 1HC3 2HC3 CONECT C4 4 N3 C3 1HC4 2HC4 CONECT C5 4 N3 C6 1HC5 2HC5 CONECT C6 4 N4 C5 1HC6 2HC6 CONECT C7 4 N4 C8 1HC7 2HC7 CONECT C8 4 N1 C7 1HC8 2HC8 CONECT C9 3 O1 C10 O2 CONECT C10 4 N1 C9 1H10 2H10 CONECT C11 3 O3 C12 O4 CONECT C12 4 N2 C11 1H12 2H12 CONECT C13 3 O5 C14 O6 CONECT C14 4 N3 C13 1H14 2H14 CONECT C15 4 O7 C16 C17 HA CONECT C16 4 N4 C15 1H16 2H16 CONECT C17 4 C15 1H17 2H17 3H17 CONECT O2 1 C9 CONECT O4 1 C11 CONECT O6 1 C13 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1HO 1 O1 CONECT 3HO 1 O3 CONECT 5HO 1 O5 CONECT 7HO 1 O7 CONECT HA 1 C15 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 END HET DO3 60 HETNAM DO3 10-((2R)-2-HYDROXYPROPYL)-1,4,7,10- HETNAM 2 DO3 TETRAAZACYCLODODECANE 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 O2 O6 C3 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 H4 O4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 H5 O5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 H6 C7 CONECT O6 2 C2 C6 CONECT C7 4 C6 H7 O7 C8 CONECT O7 2 C7 HO7 CONECT C8 4 C7 1H8 2H8 O CONECT P1 4 O O2P O3P O1P CONECT O2P 2 P1 2HOP CONECT O3P 2 P1 3HOP CONECT O 2 C8 P1 CONECT O1P 1 P1 CONECT O2 2 C2 HO2 CONECT H1A 1 O1A CONECT HO2 1 O2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 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 H CA HN2 CONECT CA 4 N C2 1HA 2HA CONECT C2 4 CA C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 CA2 1H10 2H10 CONECT CA2 4 C10 C 1HA2 2HA2 CONECT C 3 CA2 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT HN2 1 N CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1HA2 1 CA2 CONECT 2HA2 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 C1 O1' O2' CONECT O1' 1 C1' CONECT O2' 2 C1' 'HO2 CONECT C1 3 C1' C6 C2 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 1HN4 2HN4 CONECT C1* 4 N1 C2* O4* H1* CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C3* 4 C2* C4* 1H3* 2H3* CONECT C4* 4 C3* O4* C5* H4* CONECT O4* 2 C1* C4* 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 2HOP CONECT O3P 2 P 3HOP CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT 1H3* 1 C3* CONECT 2H3* 1 C3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P END HET DOC 33 HETNAM DOC 2',3'-DIDEOXYCYTIDINE-5'-MONOPHOSPHATE FORMUL DOC C9 H14 N3 O6 P1 RESIDUE DOD 3 CONECT O 21D 2D CONECT 1D 1 O CONECT 2D 1 O END HET DOD 3 HETNAM DOD DEUTERATED WATER FORMUL DOD D2 O1 RESIDUE DOE 80 CONECT C1 4 C2 C17 N1 HC1 CONECT C2 4 C1 N2 1HC2 2HC2 CONECT C3 4 C4 N2 1HC3 2HC3 CONECT C4 4 C3 N3 1HC4 2HC4 CONECT C5 4 C6 N3 1HC5 2HC5 CONECT C6 4 C5 N4 1HC6 2HC6 CONECT C7 4 C8 N4 1HC7 2HC7 CONECT C8 4 C7 N1 1HC8 2HC8 CONECT C9 4 C10 N1 1HC9 2HC9 CONECT C10 3 C9 O1 O2 CONECT C11 4 C12 N2 1H11 2H11 CONECT C12 3 C11 O3 O4 CONECT C13 4 C14 N3 1H13 2H13 CONECT C14 3 C13 O5 O6 CONECT C15 4 C16 N4 1H15 2H15 CONECT C16 3 C15 O7 O8 CONECT C17 4 C1 C18 1H17 2H17 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 1H25 2H25 CONECT C26 4 C27 S1 1H26 2H26 CONECT C27 4 C26 O10 1H27 2H27 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 1 C10 CONECT O3 1 C12 CONECT O4 1 C12 CONECT O5 1 C14 CONECT O6 1 C14 CONECT O7 1 C16 CONECT O8 1 C16 CONECT O9 1 C24 CONECT O10 2 C27 H10 CONECT S1 2 C25 C26 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H10 1 O10 CONECT HN5 1 N5 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT HC1 1 C1 END HET DOE 80 HETNAM DOE (S)-2-(4-(2-(2-HYDROXYETHYLTHIO)-ACETAMIDO)-BENZYL)-1, HETNAM 2 DOE 4,7,10-TETRAAZACYCLODODECANE-N,N',N'',N'''-TETRAACETATE FORMUL DOE C27 H37 N5 O10 S1 RESIDUE DOF 67 CONECT C1 4 C2 C17 N1 HC1 CONECT C2 4 C1 N2 1HC2 2HC2 CONECT C3 4 C4 N2 1HC3 2HC3 CONECT C4 4 C3 N3 1HC4 2HC4 CONECT C5 4 C6 N3 1HC5 2HC5 CONECT C6 4 C5 N4 1HC6 2HC6 CONECT C7 4 C8 N4 1HC7 2HC7 CONECT C8 4 C7 N1 1HC8 2HC8 CONECT C9 4 C10 N1 1HC9 2HC9 CONECT C10 3 C9 O1 O2 CONECT C11 4 C12 N2 1H11 2H11 CONECT C12 3 C11 O3 O4 CONECT C13 4 C14 N3 1H13 2H13 CONECT C14 3 C13 O5 O6 CONECT C15 4 C16 N4 1H15 2H15 CONECT C16 3 C15 O7 O8 CONECT C17 4 C1 C18 1H17 2H17 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 1 C10 CONECT O3 1 C12 CONECT O4 1 C12 CONECT O5 1 C14 CONECT O6 1 C14 CONECT O7 1 C16 CONECT O8 1 C16 CONECT O9 1 N5 CONECT O10 1 N5 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT HC1 1 C1 END HET DOF 67 HETNAM DOF (S)-2-(4-NITROBENZYL)-1,4,7,10-TETRAAZACYCLODODECANE- HETNAM 2 DOF N,N',N'',N'''-TETRAACETATE FORMUL DOF C23 H29 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 1H21 2H21 CONECT C20 3 C22 C21 C17 CONECT C17 4 C20 C16 C13 H17 CONECT C16 4 C17 C15 1H16 2H16 CONECT C13 4 C17 C18 C12 C14 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C12 4 C13 O12 C11 H12 CONECT O12 2 C12 OH12 CONECT C14 4 C13 C15 O14 C8 CONECT C15 4 C16 C14 1H15 2H15 CONECT O14 2 C14 OH14 CONECT C8 4 C14 C7 C9 HC8 CONECT C7 4 C8 C6 1HC7 2HC7 CONECT C9 4 C8 C11 C10 HC9 CONECT C11 4 C12 C9 1H11 2H11 CONECT C10 4 C9 C19 C5 C1 CONECT C19 4 C10 1H19 2H19 3H19 CONECT C5 4 C10 C6 C4 HC5 CONECT C6 4 C7 C5 1HC6 2HC6 CONECT C4 4 C5 C3 1HC4 2HC4 CONECT C3 4 C4 O32 C2 HC3 CONECT O32 2 C3 OH32 CONECT C2 4 C3 C1 1HC2 2HC2 CONECT C1 4 C10 C2 1HC1 2HC1 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT HC3 1 C3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT HC5 1 C5 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H12 1 C12 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H22 1 C22 CONECT OH12 1 O12 CONECT OH14 1 O14 CONECT OH32 1 O32 END HET DOG 62 HETSYN DOG 4-(3,12,14-TRIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO- HETSYN 2 DOG CYCLOPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE HETNAM DOG DIGOXIGENIN FORMUL DOG C23 H34 O5 RESIDUE DOH 17 CONECT N 3 CA 1HN 2HN 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 1HN 1 N CONECT 2HN 1 N CONECT HXT 1 OXT CONECT HA 1 CA 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 O5* O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA H3A CONECT O5* 2 PA C5* CONECT P6 4 O6 O16 O26 O36 CONECT O16 1 P6 CONECT O26 2 P6 H26 CONECT O36 2 P6 H36 CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* C2* H1* N9 CONECT N9 3 C1* C8 C4 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 O6 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* 1H2* 2H2* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* *HO3 CONECT *HO3 1 O3* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H2A 1 O2A CONECT H3A 1 O3A CONECT H8 1 C8 CONECT H26 1 O26 CONECT H36 1 O36 CONECT H2 1 C2 END HET DOI 40 HETSYN DOI 2'-DEOXY-IMP HETNAM DOI 9-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO- HETNAM 2 DOI PENTOFURANOSYL)-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 1HC4 2HC4 CONECT C3 4 C4 C2 1HC3 2HC3 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 1H42 2H42 CONECT C43 4 C42 N44 1H43 2H43 CONECT N44 3 C43 C47 C45 CONECT C47 4 N44 C48 1H47 2H47 CONECT C48 4 C47 1H48 2H48 3H48 CONECT C45 4 N44 C46 1H45 2H45 CONECT C46 4 C45 1H46 2H46 3H46 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 1H13 2H13 CONECT C14 3 C13 O15 C16 CONECT O15 1 C14 CONECT C16 4 C14 C17 1H16 2H16 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 1H21 2H21 3H21 CONECT C22 3 C20 C23 HC22 CONECT C23 3 C22 C24 HC23 CONECT C24 4 C23 N25 1H24 2H24 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 1H31 2H31 3H31 CONECT C32 4 C30 C33 O36 HC32 CONECT C33 4 C32 C35 C34 HC33 CONECT C35 4 C33 1H35 2H35 3H35 CONECT C34 4 C33 1H34 2H34 3H34 CONECT O36 2 C32 C37 CONECT C37 3 C1 O36 O38 CONECT O38 1 C37 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT HC12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT HC17 1 C17 CONECT HC19 1 C19 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT HC22 1 C22 CONECT HC23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT HC28 1 C28 CONECT HC29 1 C29 CONECT HC30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT HC32 1 C32 CONECT HC33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 3H46 1 C46 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 3H48 1 C48 CONECT HO18 1 O18 CONECT HN25 1 N25 END HET DOL 98 HETSYN DOL DALFOPRISTIN HETNAM DOL 5-(2-DIETHYLAMINO-ETHANESULFONYL)-21-HYDROXY-10- HETNAM 2 DOL ISOPROPYL-11,19-DIMETHYL-9,26-DIOXA-3,15,28-TRIAZA- HETNAM 3 DOL TRICYCLO[23.2.1.00,255]OCTACOSA-1(27),12,17,19,25(28)- HETNAM 4 DOL PENTAENE-2,8,14,23-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 1H6 2H6 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' 1H2' 2H2' 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' 1H6' 2H6' 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT 1H6' 1 C6' CONECT 2H6' 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 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 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 1H8 2H8 3H8 CONECT C1' 4 O1' C2' 1H1' 2H1' CONECT C2' 4 C1' C3' 1H2' 2H2' CONECT C3' 4 C2' C4' 1H3' 2H3' CONECT C4' 4 C3' C5' 1H4' 2H4' CONECT C5' 4 C4' C6' 1H5' 2H5' CONECT C6' 4 C5' C7' 1H6' 2H6' CONECT C7' 4 C6' C8' 1H7' 2H7' CONECT C8' 4 C7' 1H8' 2H8' 3H8' CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H4' 1 C4' CONECT 2H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT 1H8' 1 C8' CONECT 2H8' 1 C8' CONECT 3H8' 1 C8' CONECT HO2 1 O2 END HET DOP 56 HETNAM DOP DIOCTYLPHOSPHATE FORMUL DOP C16 H35 O4 P1 RESIDUE DOQ 43 CONECT OAD 1 CAQ CONECT CAQ 3 OAD CAS OAG CONECT OAG 2 CAQ HAG CONECT CAS 4 CAQ CAK HAS CAB CONECT CAB 4 CAS 1HAB 2HAB 3HAB CONECT CAK 3 CAS CAI HAK CONECT CAI 3 CAK CAJ HAI CONECT CAJ 3 CAI CAP HAJ CONECT CAP 3 CAJ CAT CAA CONECT CAA 4 CAP 1HAA 2HAA 3HAA CONECT CAT 4 CAP CAL CB HAT CONECT CAL 4 CAT N 1HAL 2HAL CONECT N 3 CAL CA HN CONECT CA 4 N CB HA C 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 1HG 2HG CONECT CD 3 CG OE2 OE1 CONECT OE2 2 CD HE2 CONECT OE1 1 CD CONECT HE2 1 OE2 CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT HB 1 CB CONECT HA 1 CA CONECT HN 1 N CONECT 1HAL 1 CAL CONECT 2HAL 1 CAL CONECT HAT 1 CAT CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAS 1 CAS CONECT HAG 1 OAG CONECT 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT 3HAB 1 CAB CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 3HAA 1 CAA CONECT HO 1 O END HET DOQ 43 HETSYN DOQ DOMOIC ACID HETNAM DOQ (2S,3S,4S)-2-CARBOXY-4-[(1Z,3E,5R)-5-CARBOXY-1-METHYL- HETNAM 2 DOQ 1,3-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 HN3 C4 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 N1 C5 C7 H6 CONECT C7 3 C6 O72 O71 CONECT O72 2 C7 H72 CONECT O71 1 C7 CONECT H72 1 O72 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 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 50 CONECT OS 5 N2 N13 N26 N37 ND1 CONECT N2 3OS C3 C7 CONECT C3 3 N2 C4 1H3 CONECT C4 3 C3 C5 1H4 CONECT C5 3 C4 C6 1H5 CONECT C6 3 C5 C7 1H6 CONECT C7 3 N2 C6 C8 CONECT C8 3 C7 C9 N13 CONECT C9 3 C8 C10 1H9 CONECT C10 3 C9 C11 1H10 CONECT C11 3 C10 C12 1H11 CONECT C12 3 C11 N13 1H12 CONECT N13 3OS C8 C12 CONECT N26 3OS C27 C31 CONECT C27 3 N26 C28 1H27 CONECT C28 3 C27 C29 1H28 CONECT C29 3 C28 C30 1H29 CONECT C30 3 C29 C31 1H30 CONECT C31 3 N26 C30 C32 CONECT C32 3 C31 C33 N37 CONECT C33 3 C32 C34 1H33 CONECT C34 3 C33 C35 1H34 CONECT C35 3 C34 C36 1H35 CONECT C36 3 C35 N37 1H36 CONECT N37 3OS C32 C36 CONECT CG 3 CD2 ND1 1HG CONECT CD2 3 CG NE2 1HD2 CONECT ND1 3OS CG CE1 CONECT CE1 3 ND1 NE2 1HE1 CONECT NE2 3 CD2 CE1 1HE2 CONECT 1H5 1 C5 CONECT 1H4 1 C4 CONECT 1H3 1 C3 CONECT 1H6 1 C6 CONECT 1H9 1 C9 CONECT 1H10 1 C10 CONECT 1H11 1 C11 CONECT 1H12 1 C12 CONECT 1H27 1 C27 CONECT 1H28 1 C28 CONECT 1H29 1 C29 CONECT 1H30 1 C30 CONECT 1H33 1 C33 CONECT 1H34 1 C34 CONECT 1H35 1 C35 CONECT 1H36 1 C36 CONECT 1HE1 1 CE1 CONECT 1HE2 1 NE2 CONECT 1HD2 1 CD2 CONECT 1HG 1 CG END HET DOS 50 HETNAM DOS DELTA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE OSMIUM (II) FORMUL DOS C23 H20 N6 OS1 2+ RESIDUE DOT 60 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 2 PG 1HOG CONECT O2G 1 PG CONECT O3G 2 PG 3HOG CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PB PA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* O3* C2* H3* CONECT O3* 2 C3* C' CONECT C2* 4 C3* C1* 1H2* 2H2* 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 1HN6 2HN6 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' 1H2' 2H2' 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 1HOG 1 O1G CONECT 3HOG 1 O3G CONECT 2HOB 1 O2B CONECT 2HOA 1 O2A CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT 1H2' 1 N2' CONECT 2H2' 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 1H1 2H1 CONECT C2 4 C1 O1 1H2 2H2 CONECT O1 2 C2 C3 CONECT C3 4 O1 C4 1H3 2H3 CONECT C4 4 C3 O2 1H4 2H4 CONECT O2 2 C1 C4 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 END HET DOX 14 HETNAM DOX DIOXANE FORMUL DOX C4 H8 O2 RESIDUE DP1 44 CONECT NH2 2 HH2 CZ CONECT CZ 3 NH2 NH1 NE CONECT NH1 3 CZ HH1 NO CONECT NO 3 NH1 O2 O3 CONECT O2 1 NO CONECT O3 1 NO CONECT NE 3 CZ HNE CD CONECT CD 4 NE 1HD 2HD CG CONECT CG 4 CD 1HG 2HG CB CONECT CB 4 CG 1HB 2HB CA CONECT CA 4 CB HA N C CONECT N 3 CA 1HN 2HN CONECT C 3 CA O N' CONECT O 1 C CONECT N' 3 C HN' CA' CONECT CA' 4 N' HA' C' CB' CONECT C' 3 CA' O' N1' CONECT O' 1 C' CONECT N1' 3 C' 1H1' 2H1' CONECT CB' 4 CA' 1HB' 2HB' C1 CONECT C1 4 CB' 1H1 2H1 N1 CONECT N1 3 C1 1HN1 2HN1 CONECT HH2 1 NH2 CONECT HH1 1 NH1 CONECT HNE 1 NE CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT HN' 1 N' CONECT HA' 1 CA' CONECT 1H1' 1 N1' CONECT 2H1' 1 N1' CONECT 1HB' 1 CB' CONECT 2HB' 1 CB' CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1HN1 1 N1 CONECT 2HN1 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 HN C' CONECT CA 4 N CB HA C CONECT C 3 CA O N2 CONECT N2 3 C 1HN2 2HN2 CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG NE 1HD 2HD 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' 1HN' 2HN' CONECT CA' 4 N' C' HA' CB' CONECT C' 3 N CA' O' CONECT O' 1 C' CONECT CB' 4 CA' 1HB' 2HB' CG' CONECT CG' 4 CB' 1HG' 2HG' CD' CONECT CD' 4 CG' 1HD' 2HD' CE' CONECT CE' 4 CD' 1HE' 2HE' NZ' CONECT NZ' 3 CE' 1HZ' 2HZ' CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HH1 1 NH1 CONECT HH2 1 NH2 CONECT HNE 1 NE CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HA 1 CA CONECT HN 1 N CONECT HA' 1 CA' CONECT 1HN' 1 N' CONECT 2HN' 1 N' CONECT 1HB' 1 CB' CONECT 2HB' 1 CB' CONECT 1HG' 1 CG' CONECT 2HG' 1 CG' CONECT 1HD' 1 CD' CONECT 2HD' 1 CD' CONECT 1HE' 1 CE' CONECT 2HE' 1 CE' CONECT 1HZ' 1 NZ' CONECT 2HZ' 1 NZ' CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 END HET DP2 52 HETSYN DP2 D-LYSINE-D-NITROARGININE AMIDE HETNAM DP2 L-LYSYL-N~5~-[(Z)-(2,2-DIHYDROXYHYDRAZINO)(IMINO) HETNAM 2 DP2 METHYL]-L-ORNITHINAMIDE FORMUL DP2 C12 H28 N8 O4 RESIDUE DP3 38 CONECT N2' 3 C2' 1H2' 2H2' CONECT C2' 4 N2' C1' 1H1 2H1 CONECT C1' 4 C2' N1' 1H1' 2H1' CONECT N1' 3 C1' C H1' CONECT C 4 N1' CA 1H 2H CONECT CA 4 C N CB HA CONECT N 3 CA 1HN 2HN CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG NE 1HD 2HD 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 1H2' 1 N2' CONECT 2H2' 1 N2' CONECT 1H1 1 C2' CONECT 2H1 1 C2' CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT H1' 1 N1' CONECT 1H 1 C CONECT 2H 1 C CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 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'- HETNAM 2 DP3 NITROGUANIDINE FORMUL DP3 C8 H21 N7 O2 RESIDUE DP4 41 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 4SI 1HC7 2HC7 3HC7 CONECT C8 4SI 1HC8 2HC8 3HC8 CONECT SI 4 C4 C7 C8 C9 CONECT C9 4SI C10 C13 HC9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 N1 1H11 2H11 CONECT C12 4 C13 N1 1H12 2H12 CONECT C13 4 C9 C12 1H13 2H13 CONECT N1 4 C11 C12 O1 C14 CONECT O1 2 N1 HO1 CONECT C14 4 N1 1H14 2H14 3H14 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 3HC7 1 C7 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 3HC8 1 C8 CONECT HC9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT HO1 1 O1 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 END HET DP4 41 HETSYN DP4 TRANS-2-(DIMETHYLPHENYLSILANYL)-PIPERIDINE-1-OXIDE HETNAM DP4 TRANS-2-(DIMETHYLPHENYLSILYL)-PIPERIDINE-N-OXIDE FORMUL DP4 C14 H24 N1 O1 SI1 RESIDUE DP5 66 CONECT C1A 4 C2A S4B O5A 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 1H6A 2H6A CONECT O2A 2 C2A AHO2 CONECT O3A 2 C3A AHO3 CONECT S4A 2 C4A AHS4 CONECT O5A 2 C1A C5A CONECT O6A 2 C6A AHO6 CONECT C1B 4 C2B S4C O5B 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 1H6B 2H6B CONECT O2B 2 C2B BHO2 CONECT O3B 2 C3B BHO3 CONECT S4B 2 C1A C4B CONECT O5B 2 C1B C5B CONECT O6B 2 C6B BHO6 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 1H6C 2H6C CONECT S1C 2 C1C CHS1 CONECT O2C 2 C2C CHO2 CONECT O3C 2 C3C CHO3 CONECT S4C 2 C1B C4C CONECT O5C 2 C1C C5C CONECT O6C 2 C6C CHO6 CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT 1H6A 1 C6A CONECT 2H6A 1 C6A CONECT AHO2 1 O2A CONECT AHO3 1 O3A CONECT AHS4 1 S4A CONECT AHO6 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT 1H6B 1 C6B CONECT 2H6B 1 C6B CONECT BHO2 1 O2B CONECT BHO3 1 O3B CONECT BHO6 1 O6B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT 1H6C 1 C6C CONECT 2H6C 1 C6C CONECT CHS1 1 S1C CONECT CHO2 1 O2C CONECT CHO3 1 O3C CONECT CHO6 1 O6C END HET DP5 66 HETNAM DP5 1,4-DIMERCAPTO-ALPHA-D-GLUCOPYRANOSYL-(1-4)-S-1,4- HETNAM 2 DP5 DIMERCAPTO-BETA-D-GLUCOPYRANOSYL-(1-4)-S-1,4- HETNAM 3 DP5 DIMERCAPTO-BETA-D-GLUCOPYRANOSE FORMUL DP5 C18 H32 O12 S4 RESIDUE DP7 66 CONECT C1 4 B2 C3 N1 H1 CONECT B2 3 C1 O1 O2 CONECT C3 4 C1 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 N2 1H5 2H5 CONECT C6 3 N2 N3 N4 CONECT C7 4 C8 C9 N5 H7 CONECT C8 3 C7 N1 O3 CONECT C9 4 C7 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 N5 1H11 2H11 CONECT C12 3 C14 N5 O4 CONECT C13 4 C14 C21 1H13 2H13 CONECT C14 4 C12 C13 N6 H14 CONECT C15 3 C16 N6 O5 CONECT C16 4 C15 1H16 2H16 3H16 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 1HN3 2HN3 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 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H14 1 C14 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 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 1HN3 1 N3 CONECT 2HN3 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 N6 O5 B1 RESIDUE DP9 45 CONECT NH2 2 HH2 CZ CONECT CZ 3 NH2 NH1 NE CONECT NH1 3 CZ HH1 NO CONECT NO 3 NH1 O2 O3 CONECT O2 1 NO CONECT O3 1 NO CONECT NE 3 CZ HNE CD CONECT CD 4 NE 1HD 2HD CG CONECT CG 4 CD 1HG 2HG CB CONECT CB 4 CG 1HB 2HB CA CONECT CA 4 CB HA N C CONECT N 3 CA 1HN 2HN CONECT C 3 CA O N2' CONECT O 1 C CONECT N2' 3 C H2' CG' CONECT CG' 4 N2' HG' CD' CB' CONECT CD' 4 CG' 1HD' 2HD' N' CONECT N' 3 CD' HN' CA' CONECT CA' 4 N' HA' C' CB' CONECT C' 3 CA' O' N1' CONECT O' 1 C' CONECT N1' 3 C' 1H1' 2H1' CONECT CB' 4 CG' CA' 1HB' 2HB' CONECT HH2 1 NH2 CONECT HH1 1 NH1 CONECT HNE 1 NE CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT H2' 1 N2' CONECT HG' 1 CG' CONECT 1HD' 1 CD' CONECT 2HD' 1 CD' CONECT HN' 1 N' CONECT HA' 1 CA' CONECT 1H1' 1 N1' CONECT 2H1' 1 N1' CONECT 1HB' 1 CB' CONECT 2HB' 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 N7 C9 O8 CONECT C9 3 C8 C10 O9 CONECT C10 3 C9 1H10 2H10 CONECT C11 4 O4 1H11 2H11 3H11 CONECT C12 4 O5 1H12 2H12 3H12 CONECT C13 4 O9 1H13 2H13 3H13 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 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 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 C10 H11 C12 CONECT C12 3 C11 C7 H12 CONECT C7 3 C12 C6* C8 CONECT C8 3 C7 H8 C9 CONECT C9 3 C8 H9 C10 CONECT C10 3 C11 C9 H10 CONECT C2 3 N3 N1 O2 CONECT N1 3 C2 C1* C6 CONECT C6 3 N1 H6 C5 CONECT C5 3 C6 C4 C5M CONECT C4 3 C5 O4 N3 CONECT N3 3 C2 C4 H3 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C5M 4 C5 1H5M 2H5M 3H5M CONECT C1* 4 N1 O4* H1* C2* CONECT O4* 2 C1* C4* CONECT C4* 4 O4* C5* H4* C3* CONECT C3* 4 C4* C2* H3* O3* CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C5* 4 C4* O5* 1H5* 2H5* CONECT O5* 2 C5* C6* CONECT C6* 4 C7 O5* P O3* CONECT O3* 2 C3* C6* CONECT P 4 C6* O2P O1P O3P CONECT O2P 2 P 2HOP CONECT O1P 1 P CONECT O3P 2 P 3HOP CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H6 1 C6 CONECT H3 1 N3 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 END HET DPB 47 HETSYN DPB DPB-T HETNAM DPB (S)-1-[2'-DEOXY-3',5'-O-(1-PHOSPHONO)BENZYLIDENE-B-D- HETNAM 2 DPB THREO-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 1H11 2H11 3H11 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 1H81 2H81 CONECT C82 4 C81 CG 1H82 2H82 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 1H9 2H9 CONECT C91 4 C9 C92 1H91 2H91 CONECT C92 4 C91 1H92 2H92 3H92 CONECT NE 3 C4 1HNE 2HNE CONECT HO1 1 O1B CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H6 1 C6 CONECT 1H81 1 C81 CONECT 2H81 1 C81 CONECT 1H82 1 C82 CONECT 2H82 1 C82 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H91 1 C91 CONECT 2H91 1 C91 CONECT 1H92 1 C92 CONECT 2H92 1 C92 CONECT 3H92 1 C92 CONECT 1HNE 1 NE CONECT 2HNE 1 NE END HET DPC 55 HETNAM DPC 5-ACETYLAMINO-4-AMINO-6-(PHENETHYL-PROPYL-CARBAMOYL)- HETNAM 2 DPC 5,6-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 2H2 1H2 CONECT C3 4 C2 N4 2H3 1H3 CONECT N4 3 C3 C5 H4 CONECT C5 4 N4 C6 2H5 1H5 CONECT C6 4 C5 C7 2H6 1H6 CONECT C7 4 C6 N8 2H7 1H7 CONECT N8 3 C7 C9 H8 CONECT C9 4 N8 C19 C31 H9 CONECT C19 4 C9 3H19 2H19 1H19 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 2H41 1H41 CONECT C42 4 C41 C43 2H42 1H42 CONECT C43 4 C42 C44 2H43 1H43 CONECT C44 4 C43 3H44 2H44 1H44 CONECT O4 2 C34 C51 CONECT C51 4 O4 C52 2H51 1H51 CONECT C52 4 C51 C53 2H52 1H52 CONECT C53 4 C52 C54 2H53 1H53 CONECT C54 4 C53 3H54 2H54 1H54 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 2H2 1 C2 CONECT 1H2 1 C2 CONECT 2H3 1 C3 CONECT 1H3 1 C3 CONECT H4 1 N4 CONECT 2H5 1 C5 CONECT 1H5 1 C5 CONECT 2H6 1 C6 CONECT 1H6 1 C6 CONECT 2H7 1 C7 CONECT 1H7 1 C7 CONECT H8 1 N8 CONECT H9 1 C9 CONECT 3H19 1 C19 CONECT 2H19 1 C19 CONECT 1H19 1 C19 CONECT H32 1 C32 CONECT H35 1 C35 CONECT H36 1 C36 CONECT 2H41 1 C41 CONECT 1H41 1 C41 CONECT 2H42 1 C42 CONECT 1H42 1 C42 CONECT 2H43 1 C43 CONECT 1H43 1 C43 CONECT 3H44 1 C44 CONECT 2H44 1 C44 CONECT 1H44 1 C44 CONECT 2H51 1 C51 CONECT 1H51 1 C51 CONECT 2H52 1 C52 CONECT 1H52 1 C52 CONECT 2H53 1 C53 CONECT 1H53 1 C53 CONECT 3H54 1 C54 CONECT 2H54 1 C54 CONECT 1H54 1 C54 END HET DPD 86 HETNAM DPD N-(3,3,-DIPHENYLPROPYL)-N'-[1-R-(2 3,4-BIS- HETNAM 2 DPD BUTOXYPHENYL)-ETHYL]-PROPYLENEDIAMINE FORMUL DPD C34 H48 N2 O2 RESIDUE DPE 41 CONECT C1 4 P C2 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT P 3 C1 O1P O2P CONECT O1P 1 P CONECT O2P 2 P CM CONECT CM 4 O2P 1HM 2HM 3HM CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM END HET DPE 41 HETNAM DPE N-UNDECANYLPHOSPHONATE METHYL ESTER GROUP FORMUL DPE C12 H26 O2 P1 RESIDUE DPG 155 CONECT C1 4 C2 O1 1H1 2H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 1H3 2H3 CONECT C4 4 C5 O6 1H4 2H4 CONECT C5 4 C4 C6 O7 H5 CONECT C6 4 C5 O8 1H6 2H6 CONECT C11 4 C12 O1 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C13 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 1H19 2H19 3H19 CONECT C20 4 C18 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 1H24 2H24 3H24 CONECT C25 4 C23 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 1H29 2H29 3H29 CONECT C30 4 C28 1H30 2H30 3H30 CONECT C41 4 C42 O2 1H41 2H41 CONECT C42 4 C41 C43 1H42 2H42 CONECT C43 4 C42 C44 C45 H43 CONECT C44 4 C43 1H44 2H44 3H44 CONECT C45 4 C43 C46 1H45 2H45 CONECT C46 4 C45 C47 1H46 2H46 CONECT C47 4 C46 C48 1H47 2H47 CONECT C48 4 C47 C49 C50 H48 CONECT C49 4 C48 1H49 2H49 3H49 CONECT C50 4 C48 C51 1H50 2H50 CONECT C51 4 C50 C52 1H51 2H51 CONECT C52 4 C51 C53 1H52 2H52 CONECT C53 4 C52 C54 C55 H53 CONECT C54 4 C53 1H54 2H54 3H54 CONECT C55 4 C53 C56 1H55 2H55 CONECT C56 4 C55 C57 1H56 2H56 CONECT C57 4 C56 C58 1H57 2H57 CONECT C58 4 C57 C59 C60 H58 CONECT C59 4 C58 1H59 2H59 3H59 CONECT C60 4 C58 1H60 2H60 3H60 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT H48 1 C48 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 3H49 1 C49 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT H53 1 C53 CONECT 1H54 1 C54 CONECT 2H54 1 C54 CONECT 3H54 1 C54 CONECT 1H55 1 C55 CONECT 2H55 1 C55 CONECT 1H56 1 C56 CONECT 2H56 1 C56 CONECT 1H57 1 C57 CONECT 2H57 1 C57 CONECT H58 1 C58 CONECT 1H59 1 C59 CONECT 2H59 1 C59 CONECT 3H59 1 C59 CONECT 1H60 1 C60 CONECT 2H60 1 C60 CONECT 3H60 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- HETNAM 2 DPG HEXADECYLOXY)-PROPYL ESTER 2-HYDROXO-3-PHOSPHONOOXY- HETNAM 3 DPG PROPYL ESTER FORMUL DPG C46 H96 O11 P2 RESIDUE DPH 24 CONECT CM 4 CA 1HM 2HM 3HM CONECT CA 4 CM CB C HA CONECT CB 4 CA CG 1HB 2HB 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 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 1HC 2HC 3HC CONECT N2 3 C1 C3 2HN CONECT C3 4 N2 C4 C6 HA CONECT C4 3 C3 O5 N10 CONECT O5 1 C4 CONECT C6 4 C3 C7 1HC6 2HC6 CONECT C7 4 C6 C8 C9 7HC CONECT C8 4 C7 1HA 2HB 3HD CONECT C9 4 C7 1HB 2HD 3HE CONECT CL1 1 C19 CONECT N10 3 C4 C11 1HN0 CONECT C11 4 N10 C12 C14 1HC1 CONECT C12 3 C11 O13 N24 CONECT O13 1 C12 CONECT C14 4 C11 O15 C16 1HC4 CONECT O15 2 C14 1HO5 CONECT C16 3 C14 C17 C18 CONECT C17 3 C16 C19 1HC7 CONECT C18 3 C16 C20 1HC8 CONECT C19 3CL1 C17 C21 CONECT C20 3 C18 C21 2HC0 CONECT C21 3 C19 C20 O22 CONECT O22 2 C21 C40 CONECT N24 3 C12 C25 2HN4 CONECT C25 4 N24 C26 C28 2HC5 CONECT C26 3 C25 O27 N32 CONECT O27 1 C26 CONECT N32 3 C26 C33 3HN2 CONECT C33 4 N32 C34 C36 3HC3 CONECT C34 3 C33 O35 N43 CONECT O35 1 C34 CONECT C36 3 C33 C37 C38 CONECT C37 3 C36 C39 3HC7 CONECT C38 3 C36 C40 3HC8 CONECT C39 3 C37 C41 O66 CONECT C40 3 O22 C38 C41 CONECT C41 3 C39 C40 O42 CONECT O42 2 C41 C2" CONECT N43 3 C34 C44 4HN3 CONECT C44 4 N43 C45 C47 4HC4 CONECT C45 3 C44 O46 N54 CONECT O46 1 C45 CONECT C47 3 C44 C48 C49 CONECT C48 3 C47 C50 4HC8 CONECT C49 3 C47 C51 4HC9 CONECT C50 3 C48 C52 C73 CONECT C51 3 C49 C52 5HC1 CONECT C52 3 C50 C51 O53 CONECT O53 2 C52 5HO3 CONECT N54 3 C45 C55 5HN4 CONECT C55 4 N54 C56 C58 5HC5 CONECT C56 3 C55 O57 N68 CONECT O57 1 C56 CONECT C58 4 C55 O59 C60 5HC8 CONECT O59 2 C58 C1' CONECT C60 3 C58 C61 C62 CONECT C61 3 C60 C63 6HC1 CONECT C62 3 C60 C64 6HC2 CONECT C63 3 C61 C65 6HC3 CONECT C64 3 C62 C65 6HC4 CONECT C65 3 C63 C64 O66 CONECT O66 2 C39 C65 CONECT N68 3 C56 C69 6HN8 CONECT C69 4 N68 C70 C72 6HC9 CONECT C70 3 C69 O71 O80 CONECT O71 2 C70 7HO1 CONECT C72 3 C69 C73 C74 CONECT C73 3 C50 C72 C75 CONECT C74 3 C72 C77 7HC4 CONECT C75 3 C73 C76 O79 CONECT C76 3 C75 C77 7HC6 CONECT C77 3 C74 C76 O78 CONECT O78 2 C77 7HO8 CONECT O79 2 C75 7HO9 CONECT O80 1 C70 CONECT C1' 4 O59 C2' O6' 1HC' CONECT C2' 4 C1' C3' 1H2' 2H2' CONECT C3' 4 C2' C4' C7' N8' CONECT C4' 4 C3' C5' O9' 4HC' CONECT C5' 4 C4' O6' C1" 5HC' CONECT O6' 2 C1' C5' CONECT C7' 4 C3' 1H7' 2H7' 3H7' CONECT N8' 3 C3' 1H8' 2H8' CONECT O9' 2 C4' 9HO' CONECT C1" 4 C5' 1H1" 2H1" 3H1" CONECT C2" 4 O42 C3" O7" 2HC" CONECT C3" 4 C2" C4" O8" 3HC" CONECT C4" 4 C3" C5" O9" 4HC" CONECT C5" 4 C4" C6" O1A 5HC" CONECT C6" 4 C5" O7" C2A 6HC" CONECT O7" 2 C2" C6" CONECT O8" 2 C3" C4A CONECT O9" 2 C4" 9HO" CONECT O1A 2 C5" 1HOA CONECT C4A 4 O8" C5A O9A 4HCA CONECT C5A 4 C4A C6A O1B 5HCA CONECT C6A 4 C5A C7A O2B 6HCA CONECT C7A 4 C6A C8A O3B 7HCA CONECT C8A 4 C7A O9A C4B 8HCA CONECT O9A 2 C4A C8A CONECT O1B 2 C5A 1HOB CONECT O2B 2 C6A 2HOB CONECT O3B 2 C7A 3HOB CONECT C4B 4 C8A 1H4B 2H4B 3H4B CONECT C28 4 C25 C29 1H28 2H28 CONECT C29 3 C28 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 1H31 2H31 CONECT C2A 4 C6" O3A 1H2A 2H2A CONECT O3A 2 C2A 3HOA CONECT 1HC 1 C1 CONECT 2HC 1 C1 CONECT 3HC 1 C1 CONECT 2HN 1 N2 CONECT HA 1 C3 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HN0 1 N10 CONECT 7HC 1 C7 CONECT 1HA 1 C8 CONECT 2HB 1 C8 CONECT 3HD 1 C8 CONECT 1HB 1 C9 CONECT 2HD 1 C9 CONECT 3HE 1 C9 CONECT 1HC1 1 C11 CONECT 1HC4 1 C14 CONECT 2HN4 1 N24 CONECT 1HO5 1 O15 CONECT 1HC7 1 C17 CONECT 1HC8 1 C18 CONECT 2HC0 1 C20 CONECT 2HC5 1 C25 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3HN2 1 N32 CONECT 3HC3 1 C33 CONECT 4HN3 1 N43 CONECT 3HC7 1 C37 CONECT 3HC8 1 C38 CONECT 2HC" 1 C2" CONECT 4HC4 1 C44 CONECT 5HN4 1 N54 CONECT 4HC8 1 C48 CONECT 4HC9 1 C49 CONECT 5HC1 1 C51 CONECT 5HO3 1 O53 CONECT 5HC5 1 C55 CONECT 5HC8 1 C58 CONECT 6HN8 1 N68 CONECT 1HC' 1 C1' CONECT 6HC1 1 C61 CONECT 6HC2 1 C62 CONECT 6HC3 1 C63 CONECT 6HC4 1 C64 CONECT 6HC9 1 C69 CONECT 7HO1 1 O71 CONECT 7HC4 1 C74 CONECT 7HC6 1 C76 CONECT 7HO9 1 O79 CONECT 7HO8 1 O78 CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 4HC' 1 C4' CONECT 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT 3H7' 1 C7' CONECT 1H8' 1 N8' CONECT 2H8' 1 N8' CONECT 5HC' 1 C5' CONECT 9HO' 1 O9' CONECT 1H1" 1 C1" CONECT 2H1" 1 C1" CONECT 3H1" 1 C1" CONECT 3HC" 1 C3" CONECT 4HC" 1 C4" CONECT 5HC" 1 C5" CONECT 9HO" 1 O9" CONECT 6HC" 1 C6" CONECT 1HOA 1 O1A CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 4HCA 1 C4A CONECT 5HCA 1 C5A CONECT 6HCA 1 C6A CONECT 1HOB 1 O1B CONECT 7HCA 1 C7A CONECT 2HOB 1 O2B CONECT 8HCA 1 C8A CONECT 3HOB 1 O3B CONECT 1H4B 1 C4B CONECT 2H4B 1 C4B CONECT 3H4B 1 C4B CONECT 1H31 1 N31 CONECT 2H31 1 N31 CONECT 3HOA 1 O3A END HET DPI 196 HETNAM DPI DECAPLANIN FORMUL DPI C72 H86 N9 O28 CL1 RESIDUE DPK 33 CONECT C12 3 C11 1H12 2H12 CONECT C11 3 C12 C10 H11 CONECT C10 4 C11 N9 1H10 2H10 CONECT N9 3 C10 C9N C8 CONECT C9N 4 N9 1H9N 2H9N 3H9N CONECT C8 4 N9 C8C C7 H8 CONECT C8C 4 C8 1H8C 2H8C 3H8C CONECT C7 4 C8 C1 1H7C 2H7C 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 1H12 1 C12 CONECT 2H12 1 C12 CONECT H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H9N 1 C9N CONECT 2H9N 1 C9N CONECT 3H9N 1 C9N CONECT H8 1 C8 CONECT 1H8C 1 C8C CONECT 2H8C 1 C8C CONECT 3H8C 1 C8C CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 END HET DPK 33 HETSYN DPK N-METHYL-N-[(1R)-1-METHYL-2-PHENYLETHYL]PROP-2-EN-1- HETSYN 2 DPK AMINE 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 1HB 2HB CONECT CG 3 CB CD OG1 CONECT CD 4 N CG 1HD 2HD CONECT OG1 1 CG CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HD 1 CD CONECT 2HD 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 NA CHA CONECT C2A 3 C1A C3A C5A CONECT C3A 3 C2A C4A C7A CONECT C4A 4 C3A NA CHB H4A CONECT C5A 4 C2A C6A 1H5A 2H5A CONECT C6A 3 C5A O1A O2A CONECT C7A 4 C3A C8A 1H7A 2H7A CONECT C8A 4 C7A C9A 1H8A 2H8A CONECT C9A 3 C8A O3A O4A CONECT CHA 4 C1A 1HCA 2HCA 3HCA CONECT NA 2 C1A C4A CONECT O1A 1 C6A CONECT O2A 2 C6A 2HOA CONECT O3A 1 C9A CONECT O4A 2 C9A 4HOA CONECT C1B 3 C2B NB CHB CONECT C2B 3 C1B C3B C5B CONECT C3B 3 C2B C4B C7B CONECT C4B 4 C3B NB 1H4B 2H4B CONECT C5B 4 C2B C6B 1H5B 2H5B CONECT C6B 3 C5B O1B O2B CONECT C7B 4 C3B C8B 1H7B 2H7B CONECT C8B 4 C7B C9B 1H8B 2H8B CONECT C9B 3 C8B O3B O4B CONECT CHB 4 C4A C1B 1HCB 2HCB CONECT NB 2 C1B C4B CONECT O1B 1 C6B CONECT O2B 2 C6B 2HOB CONECT O3B 1 C9B CONECT O4B 2 C9B 4HOB CONECT H4A 1 C4A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 1H7A 1 C7A CONECT 2H7A 1 C7A CONECT 1H8A 1 C8A CONECT 2H8A 1 C8A CONECT 1HCA 1 CHA CONECT 2HCA 1 CHA CONECT 3HCA 1 CHA CONECT 2HOA 1 O2A CONECT 4HOA 1 O4A CONECT 1H4B 1 C4B CONECT 2H4B 1 C4B CONECT 1H5B 1 C5B CONECT 2H5B 1 C5B CONECT 1H7B 1 C7B CONECT 2H7B 1 C7B CONECT 1H8B 1 C8B CONECT 2H8B 1 C8B CONECT 1HCB 1 CHB CONECT 2HCB 1 CHB CONECT 2HOB 1 O2B CONECT 4HOB 1 O4B END HET DPM 54 HETSYN DPM DIPYRROMETHANE COFACTOR HETNAM DPM 3-{2-[4-(2-CARBOXY-ETHYL)-3-CARBOXYMETHYL-5H-PYRROL-2- HETNAM 2 DPM YLMETHYL]-4-CARBOXYMETHYL-5-METHYL-2H-PYRROL-3-YL}- HETNAM 3 DPM PROPIONIC ACID FORMUL DPM C20 H24 N2 O8 RESIDUE DPN 23 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG 1HB 2HB 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 HN2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT 1HB 1 CB CONECT 2HB 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 1HN 2HN CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA NG 1HB 2HB CONECT NG 3 CB 1HG 2HG CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 NG CONECT 2HG 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 HT1 CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 N CG 1HD 2HD CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HT1 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 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 1H7 2H7 CONECT C13 4 C11 C15 1H13 2H13 CONECT C15 4 N1 C13 1H15 2H15 CONECT C18 4 N1 C7 1H18 2H18 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 1H20 2H20 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 H10 1 C10 CONECT H19 1 C19 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H11 1 C11 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN 1 N CONECT HO4 1 O4 CONECT H8 1 C8 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H27 1 C27 CONECT H25 1 C25 CONECT HN7 1 N7 CONECT H26 1 C26 CONECT H22 1 C22 CONECT H21 1 C21 END HET DPS 65 HETNAM DPS 3-(1H-INDOL-3-YL)-2-[4-(4-PHENYL-PIPERIDIN-1-YL)- HETNAM 2 DPS BENZENESULFONYLAMINO]-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 1H11 2H11 3H11 CONECT C12 4 C7 1H12 2H12 3H12 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 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 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 1HA 2HA CONECT C 3 CA OI1 OI2 CONECT OI1 2 C HO1 CONECT OI2 1 C CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG CE 1HD 2HD CONECT CE 4 CD CZ 1HE 2HE CONECT CZ 4 CE CH N1 HZ CONECT CH 4 CZ CS N2 HH CONECT CS 4 CH 1HS 2HS 3HS CONECT N1 3 CZ CN1 HN1 CONECT N2 3 CH 1HN2 2HN2 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 1HA 1 CA CONECT 2HA 1 CA CONECT HO1 1 OI1 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT HZ 1 CZ CONECT HH 1 CH CONECT 1HS 1 CS CONECT 2HS 1 CS CONECT 3HS 1 CS CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HO3 1 O3B CONECT HO2 1 O2A END HET DPU 41 HETNAM DPU MIXED CARBAMIC PHOSPHORIC ACID ANHYDRIDE OF 7,8- HETNAM 2 DPU DIAMINONONANIC 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 1H17 2H17 CONECT C16 4 C5 C17 O27 H16 CONECT C15 4 C4 1H15 2H15 3H15 CONECT N3 3 C4 C6 HN3 CONECT O27 2 C16 HOR CONECT S1 2 C5 HS1 CONECT C6 4 N3 C7 1H6 2H6 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 1HND 2HND CONECT C14 4 C10 1H14 2H14 3H14 CONECT HOL 1 O21 CONECT HOQ 1 O26 CONECT HOO 1 O24 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT HN3 1 N3 CONECT HOR 1 O27 CONECT HS1 1 S1 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H12 1 C12 CONECT 1HND 1 N13 CONECT 2HND 1 N13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 END HET DPX 46 HETNAM DPX MONO-{4-[(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)- HETNAM 2 DPX AMINO]-2-HYDROXY-3-MERCAPTO-PENT-3-ENYL-PHOSPHONO} HETNAM 3 DPX 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 2HOP 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* 1H2* 2H2* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 3HOP CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H5 1 C5 CONECT H6 1 C6 CONECT H72 1 O72 CONECT H82 1 O82 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 1H13 2H13 CONECT N14 3 C5 1H14 2H14 CONECT H1 1 N1 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H12 1 N12 CONECT 1H13 1 N13 CONECT 2H13 1 N13 CONECT 1H14 1 N14 CONECT 2H14 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 1H2 2H2 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 1H6 2H6 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 HO2 1 O2 CONECT HO6 1 O6 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 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 N10 C16 C12 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 1HA 2HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT N10 3 C11 C9 H10 CONECT N1 2 C8A C2 CONECT C2 3 N1 NA2 N3 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 OA4 C4A 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 C4A 3 C4 C5 C8A CONECT C8A 3 N1 C8 C4A CONECT OA4 1 C4 CONECT NA2 3 C2 1HA2 2HA2 CONECT C9 4 N10 C6 1H9 2H9 CONECT 1HA2 1 NA2 CONECT 2HA2 1 NA2 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H10 1 N10 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H12 1 C12 CONECT HN 1 N CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT HE2 1 OE2 END HET DQB 50 HETNAM DQB 4-[(4-{[(2-AMINO-4-OXO-3,4-DIHYDROQUINAZOLIN-6-YL) HETNAM 2 DQB METHYL]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 H30 1 O30 CONECT H5 1 C5 CONECT H29 1 O29 CONECT H10 1 C10 CONECT H27 1 O27 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H24 1 O24 CONECT H23 1 O23 CONECT H11 1 C11 END HET DQH 34 HETSYN DQH (2R,3R)-TRANS-DIHYDROQUERCETIN HETNAM DQH (2R,3R)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-2,3- HETNAM 2 DQH DIHYDRO-4H-CHROMEN-4-ONE FORMUL DQH C15 H12 O7 RESIDUE DQN 24 CONECT C1 3 C2 C6 O1 CONECT O1 1 C1 CONECT C2 3 C1 C3 C2M CONECT C2M 4 C2 1H2M 2H2M 3H2M CONECT C3 3 C2 C4 C3M CONECT C3M 4 C3 1H3M 2H3M 3H3M CONECT C4 3 C3 C5 O4 CONECT O4 1 C4 CONECT C5 3 C4 C6 C5M CONECT C5M 4 C5 1H5M 2H5M 3H5M CONECT C6 3 C1 C5 C6M CONECT C6M 4 C6 1H6M 2H6M 3H6M CONECT 1H2M 1 C2M CONECT 2H2M 1 C2M CONECT 3H2M 1 C2M CONECT 1H3M 1 C3M CONECT 2H3M 1 C3M CONECT 3H3M 1 C3M CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT 1H6M 1 C6M CONECT 2H6M 1 C6M CONECT 3H6M 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 1H14 2H14 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 1H40 2H40 CONECT C41 4 C40 N42 1H41 2H41 CONECT N42 3 C41 C43 1H42 CONECT C43 4 N42 C44 1H43 2H43 CONECT C44 4 N9 C43 1H44 2H44 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H30 1 C30 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 1H42 1 N42 CONECT HC3 1 C3 CONECT HC5 1 C5 CONECT H13 1 N13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 END HET DQO 53 HETNAM DQO 1-(2,6-DICHLOROPHENYL)-5-(2,4-DIFLUOROPHENYL)-7- HETNAM 2 DQO PIPERAZIN-1-YL-3,4-DIHYDROQUINAZOLIN-2(1H)-ONE FORMUL DQO C24 H20 N4 O1 CL2 F2 RESIDUE DQQ 24 CONECT N1 3 C4 HN1 C1 CONECT C1 4 N1 H1 C5 C2 CONECT C2 4 C1 H2 O1 C3 CONECT C3 4 C2 C4 H3 O2 CONECT C4 4 N1 C3 C6 H4 CONECT C5 4 C1 1H5 2H5 O3 CONECT C6 4 C4 O4 1H6 2H6 CONECT O1 2 C2 HO1 CONECT O2 2 C3 HO2 CONECT O3 2 C5 HO3 CONECT O4 2 C6 HO4 CONECT HO4 1 O4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H4 1 C4 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT HO2 1 O2 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 O5 H1 O1 C2 CONECT C10 4 C20 1H10 2H10 O10 CONECT C11 4 C21 1H11 2H11 O11 CONECT C2 4 C1 H7 O2 C3 CONECT C20 4 C10 O1 O20 C30 CONECT C21 4 C11 O10 O21 C31 CONECT C3 4 C2 H8 O3 C4 CONECT C30 4 C20 C40 H30 O30 CONECT C31 4 C21 C41 H31 O31 CONECT C4 4 C3 C5 H9 O4 CONECT C40 4 C30 C50 H40 O40 CONECT C41 4 C31 C51 H41 O41 CONECT C5 4 C4 C6 H5 O5 CONECT C50 4 C40 O20 H50 C60 CONECT C51 4 C41 O21 H51 C61 CONECT C6 4 C5 O6 1H6 2H6 CONECT C60 4 C50 1H60 2H60 O60 CONECT C61 4 C51 1H61 2H61 O61 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 HO6 1 O6 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H50 1 C50 CONECT 1H60 1 C60 CONECT 2H60 1 C60 CONECT H60 1 O60 CONECT H40 1 C40 CONECT H2 1 O40 CONECT H30 1 C30 CONECT H3 1 O30 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H51 1 C51 CONECT 1H61 1 C61 CONECT 2H61 1 C61 CONECT H61 1 O61 CONECT H41 1 C41 CONECT H4 1 O41 CONECT H31 1 C31 CONECT H6 1 O31 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H11 1 O11 CONECT H7 1 C2 CONECT HO2 1 O2 CONECT H8 1 C3 CONECT HO3 1 O3 CONECT H9 1 C4 CONECT HO4 1 O4 END HET DQR 66 HETSYN DQR 1-KESTOSE HETNAM DQR ALPHA-D-FRUCTOFURANOSYL-ALPHA-D-FRUCTOFURANOSYL-ALPHA- HETNAM 2 DQR D-GLUCOPYRANOSIDE FORMUL DQR C18 H32 O16 RESIDUE DQU 21 CONECT C6 3 N4 C1 C5 CONECT N4 3 C6 1HN4 2HN4 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 1HN2 2HN2 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 C6 C4 H5 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN1 1 N1 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 1HAJ 2HAJ 3HAJ CONECT CAI 4 CAJ CAH 1HAI 2HAI CONECT CAH 4 CAI CAG 1HAH 2HAH CONECT CAG 4 CAH CAF 1HAG 2HAG CONECT CAF 4 CAG CAE 1HAF 2HAF CONECT CAE 4 CAF NAD 1HAE 2HAE CONECT NAD 4 CAE CAC CAK CAB CONECT CAC 4 NAD 1HAC 2HAC 3HAC CONECT CAK 4 NAD 1HAK 2HAK 3HAK CONECT CAB 4 NAD OAA 1HAB 2HAB CONECT OAA 2 CAB HAA CONECT 1HAJ 1 CAJ CONECT 2HAJ 1 CAJ CONECT 3HAJ 1 CAJ CONECT 1HAI 1 CAI CONECT 2HAI 1 CAI CONECT 1HAH 1 CAH CONECT 2HAH 1 CAH CONECT 1HAG 1 CAG CONECT 2HAG 1 CAG CONECT 1HAF 1 CAF CONECT 2HAF 1 CAF CONECT 1HAE 1 CAE CONECT 2HAE 1 CAE CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 3HAC 1 CAC CONECT 1HAK 1 CAK CONECT 2HAK 1 CAK CONECT 3HAK 1 CAK CONECT 1HAB 1 CAB CONECT 2HAB 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 1H18 2H18 3H18 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 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 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 CBU CBS HBV CONECT CBS 4 CBV NAX CBI HBS CONECT NAX 3 CBS CBF HAX CONECT CBF 3 NAX CAB OAD CONECT CAB 4 CBF 1HAB 2HAB 3HAB 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 1HAV 2HAV 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* 1H6* 2H6* 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 1HAC 2HAC 3HAC 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 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT 3HAB 1 CAB CONECT HAX 1 NAX CONECT HBS 1 CBS CONECT HBI 1 CBI CONECT HAH 1 OAH CONECT HBK 1 CBK CONECT 1HAV 1 CAV CONECT 2HAV 1 CAV CONECT HAG 1 OAG CONECT HBU 1 CBU CONECT H1* 1 C1* CONECT H5* 1 C5* CONECT 1H6* 1 C6* CONECT 2H6* 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 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 3HAC 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 CONECT HBV 1 CBV CONECT HAZ 1 OAZ END HET DR2 71 HETSYN DR2 H TYPE II TRISACCHARIDE HETNAM DR2 6-DEOXY-ALPHA-L-IDOPYRANOSYL-(1->2)-ALPHA-D- HETNAM 2 DR2 GLUCOPYRANOSYL-(1->4)-2-(ACETYLAMINO)-2-DEOXY-BETA-L- HETNAM 3 DR2 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 CBL OAK HBN CONECT OAK 2 CBN HAK CONECT CBL 4 CBN CBH OAI HBL CONECT OAI 2 CBL HAI CONECT CBH 4 CBL OBB CAC HBH CONECT CAC 4 CBH 1HAC 2HAC 3HAC 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* C4* O3* H3* CONECT O3* 2 C3* H2 CONECT C4* 4 C3* C5* O4* H4* CONECT O4* 2 C4* H1 CONECT C5* 4 C4* O5* C6* H5* CONECT C6* 4 C5* O6* 1H6* 2H6* 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 CBK OAE HBU CONECT OAE 2 CBU HAE CONECT CBK 4 CBU OBA CAV HBK CONECT CAV 4 CBK OAG 1HAV 2HAV CONECT OAG 2 CAV HAG CONECT OBA 2 CBK CBI CONECT CBI 4 OBA CBS OAH 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 1HAB 2HAB 3HAB CONECT OAD 2 CBF HAD CONECT 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT 3HAB 1 CAB CONECT HBF 1 CBF CONECT HAD 1 OAD CONECT HAX 1 NAX CONECT HBS 1 CBS CONECT HBI 1 CBI CONECT HAH 1 OAH CONECT HBK 1 CBK CONECT 1HAV 1 CAV CONECT 2HAV 1 CAV CONECT HAG 1 OAG CONECT HBU 1 CBU CONECT HAE 1 OAE CONECT HBV 1 CBV CONECT H1* 1 C1* CONECT H5* 1 C5* CONECT 1H6* 1 C6* CONECT 2H6* 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 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 3HAC 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 DR3 73 HETSYN DR3 H TYPE I TRISACCHARIDE HETNAM DR3 6-DEOXY-ALPHA-L-GLUCOPYRANOSYL-(1->2)-BETA-D- HETNAM 2 DR3 GULOPYRANOSYL-(1->3)-2-DEOXY-2-[(1-HYDROXYETHYL)AMINO] HETNAM 3 DR3 -ALPHA-L-TALOPYRANOSE FORMUL DR3 C20 H37 N1 O15 RESIDUE DR4 54 CONECT CAA 4 OAP 1HAA 2HAA 3HAA CONECT OAP 2 CAA CAS CONECT CAS 3 OAP OAB CAO CONECT OAB 1 CAS CONECT CAO 4 CAS CAL 1HAO 2HAO CONECT CAL 4 CAO CAJ 1HAL 2HAL CONECT CAJ 4 CAL CAH 1HAJ 2HAJ CONECT CAH 4 CAJ CAG 1HAH 2HAH CONECT CAG 4 CAH CAI 1HAG 2HAG CONECT CAI 4 CAG CAK 1HAI 2HAI CONECT CAK 4 CAI CAM 1HAK 2HAK CONECT CAM 4 CAK O1 1HAM 2HAM 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 1H6 2H6 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 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 3HAA 1 CAA CONECT 1HAO 1 CAO CONECT 2HAO 1 CAO CONECT 1HAL 1 CAL CONECT 2HAL 1 CAL CONECT 1HAJ 1 CAJ CONECT 2HAJ 1 CAJ CONECT 1HAH 1 CAH CONECT 2HAH 1 CAH CONECT 1HAG 1 CAG CONECT 2HAG 1 CAG CONECT 1HAI 1 CAI CONECT 2HAI 1 CAI CONECT 1HAK 1 CAK CONECT 2HAK 1 CAK CONECT 1HAM 1 CAM CONECT 2HAM 1 CAM CONECT H1 1 C1 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 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 C4 O3 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT C6 4 C5 O6 1H6 2H6 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 CAU CAS HAX CONECT CAS 4 CAX OAH CAR HAS CONECT OAH 2 CAS HAH CONECT CAR 4 CAS CAV OAG HAR CONECT OAG 2 CAR HAG CONECT CAV 4 CAR OAK OAM HAV CONECT OAK 2 CAV CAA CONECT CAA 4 OAK 1HAA 2HAA 3HAA CONECT OAM 2 CAV CAU CONECT CAU 4 CAX OAM CAJ HAU CONECT CAJ 4 CAU OAC 1HAJ 2HAJ CONECT OAC 2 CAJ HAC CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 3HAA 1 CAA CONECT HAV 1 CAV CONECT HAU 1 CAU CONECT 1HAJ 1 CAJ CONECT 2HAJ 1 CAJ CONECT HAC 1 OAC CONECT HAX 1 CAX CONECT H1 1 C1 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 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 CONECT HAS 1 CAS CONECT HAH 1 OAH CONECT HAR 1 CAR CONECT HAG 1 OAG 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 H1UA H2UA CAV CONECT CAV 4 CAU CAB CBA CAW CONECT CAB 4 CAV H3B H2B H1B CONECT CBA 4 CAV HB1 HB2 HB3 CONECT CAW 3 CAV CAX CAC CONECT CAX 3 CAW H1XA CAY CONECT CAY 3 CAX CAE H1Y CONECT CAC 3 CAW H1C CAD CONECT CAD 3 CAC H1D CAE CONECT CAE 3 CAY CAD OAF CONECT OAF 2 CAE CAG CONECT CAG 4 OAF H1G H2G CAH CONECT CAH 4 CAG OAI H1 H2 CONECT OAI 2 CAH CAJ CONECT CAJ 4 OAI CAK H1J H2J CONECT CAK 4 CAJ HK H2KA OAL CONECT OAL 2 CAK CAM CONECT CAM 4 OAL H1M H2M CAN 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 H11 H12 CA2 CONECT CA2 4 CA1 H21 H22 OA3 CONECT OA3 2 CA2 CA4 CONECT CA4 4 OA3 H14 H24 CA5 CONECT CA5 4 CA4 H15 H25 OA6 CONECT OA6 2 CA5 CA7 CONECT CA7 4 OA6 CA8 H17 H27 CONECT CA8 4 CA7 H18 H28 OBA CONECT OBA 2 CA8 CBB CONECT CBB 4 OBA CBC HAB HBB CONECT CBC 4 CBB HAC HBC OBD 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 H3L H4L CCM CONECT CCM 4 CCL OCN H3M H4M CONECT OCN 2 CCM CCO CONECT CCO 4 OCN H3O H4O CCP CONECT CCP 4 CCO H3P H4P OCQ CONECT OCQ 2 CCP CCR CONECT CCR 4 OCQ H3R H4R CCS CONECT CCS 4 CCR H3S H4S OCT CONECT OCT 2 CCS CCU CONECT CCU 4 OCT H3U H4U CCV CONECT CCV 4 CCU H3V H4V OCW CONECT OCW 2 CCV CCX CONECT CCX 6 OCW H3X H4X CCY H3Y H4Y CONECT CCY 2 CCX OCZ CONECT OCZ 2 CCY CDA CONECT CDA 4 OCZ H6A H6B CDB CONECT CDB 4 CDA HDA1 HDA2 ODC 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 HDJ1 HDJ2 ODR 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 HB1 1 CBA CONECT HB2 1 CBA CONECT HB3 1 CBA CONECT H1B 1 CAB CONECT H2B 1 CAB CONECT H3B 1 CAB CONECT H1C 1 CAC CONECT H1D 1 CAD CONECT H1XA 1 CAX CONECT H1Y 1 CAY 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 H4X 1 CCX CONECT H3Y 1 CCX CONECT H4Y 1 CCX 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 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 CONECT HZH1 1 CDH CONECT HZH2 1 CDH END HET DR6 247 HETSYN DR6 OCTYLPHENOXYPOLYETHOXYETHANOL, ALKYLPHENOL- HETSYN 2 DR6 HYDROXYPOLYOXYETHEYLENE, TRITON X-305, ANAPOE-305 HETNAM DR6 ALPHA-[4-(1,1,3,3 - TETRAMETHYLBUTYL)PHENYL]-OMEGA- HETNAM 2 DR6 HYDROXY-POLY(OXY-1,2-ETHANEDIYL) FORMUL DR6 C74 H142 O31 RESIDUE DR7 103 CONECT CAA 4 OBI 1HAA 2HAA 3HAA 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 C CB HA CONECT CB 4 CA CAE CG2 CG1 CONECT CAE 4 CB 1HAE 2HAE 3HAE CONECT CG2 4 CB 1HG2 2HG2 3HG2 CONECT CG1 4 CB 1HG1 2HG1 3HG1 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 1HBA 2HBA 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 1HBC 2HBC CONECT NBW 3 CBC CBB NBH CONECT NBH 3 NBW CBN HBH CONECT CBN 3 NBH OAL CBV CONECT OAL 1 CBN CONECT CBV 4 CBN NBF CBY HBV CONECT CBY 4 CBV CAH CAF CAG CONECT CAH 4 CBY 1HAH 2HAH 3HAH CONECT CAF 4 CBY 1HAF 2HAF 3HAF CONECT CAG 4 CBY 1HAG 2HAG 3HAG 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 1HAB 2HAB 3HAB CONECT CBB 4 NBW CBP 1HBB 2HBB CONECT CBP 3 CBB CAX CAW 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 NBD CAV 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 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 3HAA 1 CAA CONECT HN 1 N CONECT HA 1 CA CONECT HBG 1 NBG CONECT HBT 1 CBT CONECT 1HBA 1 CBA CONECT 2HBA 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 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT HAX 1 CAX CONECT HAZ 1 CAZ CONECT HAY 1 CAY CONECT HAW 1 CAW CONECT HAS 1 CAS CONECT HAO 1 CAO CONECT HAR 1 CAR CONECT HAV 1 CAV CONECT HBH 1 NBH CONECT HBV 1 CBV CONECT HBF 1 NBF CONECT 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT 3HAB 1 CAB CONECT 1HAH 1 CAH CONECT 2HAH 1 CAH CONECT 3HAH 1 CAH CONECT 1HAF 1 CAF CONECT 2HAF 1 CAF CONECT 3HAF 1 CAF CONECT 1HAG 1 CAG CONECT 2HAG 1 CAG CONECT 3HAG 1 CAG CONECT 1HAE 1 CAE CONECT 2HAE 1 CAE CONECT 3HAE 1 CAE CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 1 CG2 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 3HG1 1 CG1 END HET DR7 103 HETSYN DR7 ATAZANAVIR; METHYL [(1S,4S,5S,10S)-4-BENZYL-1,10-DI- HETSYN 2 DR7 TERT-BUTYL-5-HYDROXY-2,9,12-TRIOXO-7-(4-PYRIDIN-2- HETSYN 3 DR7 YLBENZYL)-13-OXA-3,7,8,11-TETRAAZATETRADEC-1-YL] HETSYN 4 DR7 CARBAMATE HETNAM DR7 (3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY- HETNAM 2 DR7 4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL] HETNAM 3 DR7 METHYL]-2,5,6,10,13-PENTAAZATETRADECANEDIOIC ACID HETNAM 4 DR7 DIMETHYL ESTER FORMUL DR7 C38 H52 N6 O7 RESIDUE DR8 23 CONECT CAJ 4 CAI 1HAJ 2HAJ 3HAJ 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 1HAK 2HAK 3HAK CONECT CAA 4 NAC 1HAA 2HAA 3HAA CONECT CAB 4 NAC 1HAB 2HAB 3HAB CONECT 1HAJ 1 CAJ CONECT 2HAJ 1 CAJ CONECT 3HAJ 1 CAJ CONECT 1HAK 1 CAK CONECT 2HAK 1 CAK CONECT 3HAK 1 CAK CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 3HAA 1 CAA CONECT 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT 3HAB 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 1HBX 2HBX 3HBX CONECT CBV 4 CBX CBS 1HBV 2HBV CONECT CBS 4 CBV CBH 1HBS 2HBS CONECT CBH 4 CBS CAQ 1HBH 2HBH CONECT CAQ 4 CBH CAP 1HAQ 2HAQ CONECT CAP 4 CAQ CAO 1HAP 2HAP CONECT CAO 4 CAP CAN 1HAO 2HAO CONECT CAN 4 CAO CAM 1HAN 2HAN CONECT CAM 3 CAN CAL HAM CONECT CAL 3 CAM CAK HAL CONECT CAK 4 CAL CAJ 1HAK 2HAK CONECT CAJ 4 CAK CAI 1HAJ 2HAJ CONECT CAI 4 CAJ CAH 1HAI 2HAI CONECT CAH 4 CAI CAG 1HAH 2HAH CONECT CAG 4 CAH CAF 1HAG 2HAG CONECT CAF 4 CAG CAE 1HAF 2HAF CONECT CAE 4 CAF CAD 1HAE 2HAE CONECT CAD 3 CAE OAC OAA CONECT OAA 1 CAD CONECT OAC 2 CAD CAB CONECT CAB 4 OAC CBE 1HAB 2HAB CONECT CBE 4 CAB CBK HBE OBD CONECT CBK 4 CBE OBL 1HBK 2HBK CONECT OBL 2 CBK PBM CONECT PBM 4 OBL OBN OBU OBF CONECT OBU 1 PBM CONECT OBF 2 PBM HBF CONECT OBN 2 PBM CBO CONECT CBO 4 OBN CBP 1HBO 2HBO CONECT CBP 4 CBO CBQ HBP OBG CONECT OBG 2 CBP HBG CONECT CBQ 4 CBP OBR 1HBQ 2HBQ CONECT OBR 2 CBQ HBR CONECT OBD 2 CBE CBC CONECT CBC 3 OBD OBJ CBB CONECT OBJ 1 CBC CONECT CBB 4 CBC 1HBB 2HBB CBA CONECT CBA 4 CBB 1HBA 2HBA CAZ CONECT CAZ 4 CBA 1HAZ 2HAZ CAY CONECT CAY 4 CAZ 1HAY 2HAY CAX CONECT CAX 4 CAY 1HAX 2HAX CAW CONECT CAW 4 CAX 1HAW 2HAW CAV CONECT CAV 4 CAW 1HAV 2HAV CAU CONECT CAU 3 CAV HAU CAT CONECT CAT 3 CAU HAT CAS CONECT CAS 4 CAT 1HAS 2HAS CAR CONECT CAR 4 CAS 1HAR 2HAR CBI CONECT CBI 4 CAR 1HBI 2HBI CBT CONECT CBT 4 CBI 1HBT 2HBT CBW CONECT CBW 4 CBT 1HBW 2HBW CBY CONECT CBY 4 CBW 1HBY 2HBY 3HBY CONECT HBR 1 OBR CONECT 1HBQ 1 CBQ CONECT 2HBQ 1 CBQ CONECT HBP 1 CBP CONECT HBG 1 OBG CONECT 1HBO 1 CBO CONECT 2HBO 1 CBO CONECT HBF 1 OBF CONECT 1HBK 1 CBK CONECT 2HBK 1 CBK CONECT HBE 1 CBE CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT 1HAZ 1 CAZ CONECT 2HAZ 1 CAZ CONECT 1HAY 1 CAY CONECT 2HAY 1 CAY CONECT 1HAX 1 CAX CONECT 2HAX 1 CAX CONECT 1HAW 1 CAW CONECT 2HAW 1 CAW CONECT 1HAV 1 CAV CONECT 2HAV 1 CAV CONECT HAU 1 CAU CONECT HAT 1 CAT CONECT 1HAS 1 CAS CONECT 2HAS 1 CAS CONECT 1HAR 1 CAR CONECT 2HAR 1 CAR CONECT 1HBI 1 CBI CONECT 2HBI 1 CBI CONECT 1HBT 1 CBT CONECT 2HBT 1 CBT CONECT 1HBW 1 CBW CONECT 2HBW 1 CBW CONECT 1HBY 1 CBY CONECT 2HBY 1 CBY CONECT 3HBY 1 CBY CONECT 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT 1HAE 1 CAE CONECT 2HAE 1 CAE CONECT 1HAF 1 CAF CONECT 2HAF 1 CAF CONECT 1HAG 1 CAG CONECT 2HAG 1 CAG CONECT 1HAH 1 CAH CONECT 2HAH 1 CAH CONECT 1HAI 1 CAI CONECT 2HAI 1 CAI CONECT 1HAJ 1 CAJ CONECT 2HAJ 1 CAJ CONECT 1HAK 1 CAK CONECT 2HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT 1HAN 1 CAN CONECT 2HAN 1 CAN CONECT 1HAO 1 CAO CONECT 2HAO 1 CAO CONECT 1HAP 1 CAP CONECT 2HAP 1 CAP CONECT 1HAQ 1 CAQ CONECT 2HAQ 1 CAQ CONECT 1HBH 1 CBH CONECT 2HBH 1 CBH CONECT 1HBS 1 CBS CONECT 2HBS 1 CBS CONECT 1HBV 1 CBV CONECT 2HBV 1 CBV CONECT 1HBX 1 CBX CONECT 2HBX 1 CBX CONECT 3HBX 1 CBX END HET DR9 126 HETSYN DR9 (2R)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY) HETSYN 2 DR9 PHOSPHORYL]OXY}-2-[(9E)-HEXADEC-9-ENOYLOXY]PROPYL (9E) HETSYN 3 DR9 -OCTADEC-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 1H13 2H13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C8 4 C9 C7 1H8 2H8 CONECT C7 4 C20 C8 O7 H7 CONECT O7 2 C7 C1* CONECT C1* 4 O7 C2* O5* H1* CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C3* 4 C2* N3* C4* H3* CONECT N3* 3 C3* C7* C8* CONECT C7* 4 N3* 1H7* 2H7* 3H7* CONECT C8* 4 N3* 1H8* 2H8* 3H8* CONECT O5* 2 C1* C5* CONECT C5* 4 O5* C6* C4* H5* CONECT C6* 4 C5* 1H6* 2H6* 3H6* CONECT C4* 4 C3* C5* O4* H4* CONECT O4* 2 C4* C31 CONECT C31 4 O4* C32 O11 H31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C32 O16 C35 H33 CONECT O16 2 C33 6HO1 CONECT O11 2 C31 C34 CONECT C34 4 O11 C36 C35 H34 CONECT C36 4 C34 1H36 2H36 3H36 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 1H41 2H41 3H41 CONECT C38 4 C37 C40 1H38 2H38 CONECT C40 4 C38 C42 1H40 2H40 CONECT C42 3 C39 C40 O15 CONECT O15 1 C42 CONECT HO4 1 O4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO6 1 O6 CONECT H11 1 C11 CONECT H10 1 C10 CONECT HO0 1 O10 CONECT HO9 1 O9 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT H5* 1 C5* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT 3H6* 1 C6* CONECT 1H7* 1 C7* CONECT 2H7* 1 C7* CONECT 3H7* 1 C7* CONECT 1H8* 1 C8* CONECT 2H8* 1 C8* CONECT 3H8* 1 C8* CONECT H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H33 1 C33 CONECT 6HO1 1 O16 CONECT H34 1 C34 CONECT H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 END HET DRA 106 HETNAM DRA 11-DEOXY-BETA-RHODOMYCIN FORMUL DRA C40 H51 N1 O14 RESIDUE DRB 116 CONECT RU 6 N2 N13 N14 N25 N26 N37 CONECT N2 3RU 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 3RU C8 C12 CONECT N14 3RU 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 3RU C20 C24 CONECT N26 3RU 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 3RU C32 C36 CONECT C38 4 C17 3H38 2H38 1H38 CONECT C39 4 C22 C40 2H39 1H39 CONECT C40 4 C39 C41 2H40 1H40 CONECT C41 4 C40 C42 2H41 1H41 CONECT C42 4 C41 C43 2H42 1H42 CONECT C43 4 C42 C44 2H43 1H43 CONECT C44 4 C43 C45 2H44 1H44 CONECT C45 4 C44 C46 2H45 1H45 CONECT C46 4 C45 C48 2H46 1H46 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 2H51 1H51 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 2H55 1H55 CONECT C56 4 C55 C57 C59 H56 CONECT C57 4 C50 C56 2H57 1H57 CONECT C58 4 C50 C54 2H58 1H58 CONECT C59 4 C52 C56 2H59 1H59 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 3H38 1 C38 CONECT 2H38 1 C38 CONECT 1H38 1 C38 CONECT 2H39 1 C39 CONECT 1H39 1 C39 CONECT 2H40 1 C40 CONECT 1H40 1 C40 CONECT 2H41 1 C41 CONECT 1H41 1 C41 CONECT 2H42 1 C42 CONECT 1H42 1 C42 CONECT 2H43 1 C43 CONECT 1H43 1 C43 CONECT 2H44 1 C44 CONECT 1H44 1 C44 CONECT 2H45 1 C45 CONECT 1H45 1 C45 CONECT 2H46 1 C46 CONECT 1H46 1 C46 CONECT H49 1 N49 CONECT H50 1 C50 CONECT 2H51 1 C51 CONECT 1H51 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT 2H55 1 C55 CONECT 1H55 1 C55 CONECT H56 1 C56 CONECT 2H57 1 C57 CONECT 1H57 1 C57 CONECT 2H58 1 C58 CONECT 1H58 1 C58 CONECT 2H59 1 C59 CONECT 1H59 1 C59 END HET DRB 116 HETNAM DRB DELTA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)- HETNAM 2 DRB C9-ADAMANTANE RUTHENIUM (II) FORMUL DRB C50 H57 N7 O1 RU1 2+ RESIDUE DRC 48 CONECT O24 2 C21 C23 CONECT C20 4 C21 N19 1H20 2H20 CONECT C21 4 O24 C20 1H21 2H21 CONECT C22 4 C23 N19 1H22 2H22 CONECT C23 4 O24 C22 1H23 2H23 CONECT N19 3 C20 C22 C18 CONECT C18 4 N19 C17 1H18 2H18 CONECT C17 4 C18 N16 1H17 2H17 CONECT N16 3 C17 C15 H16 CONECT C15 3 N16 O15 C4 CONECT O15 1 C15 CONECT N9 3 C9 1HN9 2HN9 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 HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1HN9 1 N9 CONECT 2HN9 1 N9 CONECT H16 1 N16 END HET DRC 48 HETNAM DRC 9-AMINO-N-[2-(4-MORPHOLINYL)ETHYL]-4- HETNAM 2 DRC ACRIDINECARBOXAMIDE FORMUL DRC C20 H22 N4 O2 RESIDUE DRE 44 CONECT NAA 31HAA 2HAA CAB CONECT CAB 4 NAA 1HAB 2HAB CAC CONECT CAC 4 CAB 1HAC 2HAC CAD CONECT CAD 4 CAC 1HAD 2HAD CAE CONECT CAE 4 CAD 1HAE 2HAE CAF CONECT CAF 4 CAE 1HAF 2HAF CAG CONECT CAG 4 CAF 1HAG 2HAG NAH CONECT NAH 3 CAG HAH CAI CONECT CAI 4 NAH 1HAI 2HAI CAJ CONECT CAJ 4 CAI 1HAJ 2HAJ CAK CONECT CAK 4 CAJ 1HAK 2HAK CAL CONECT CAL 4 CAK 1HAL 2HAL CAM CONECT CAM 4 CAL 1HAM 2HAM CAN CONECT CAN 4 CAM 1HAN 2HAN NAO CONECT NAO 3 CAN 1HAO 2HAO CONECT 1HAA 1 NAA CONECT 2HAA 1 NAA CONECT 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HAE 1 CAE CONECT 2HAE 1 CAE CONECT 1HAF 1 CAF CONECT 2HAF 1 CAF CONECT 1HAG 1 CAG CONECT 2HAG 1 CAG CONECT HAH 1 NAH CONECT 1HAI 1 CAI CONECT 2HAI 1 CAI CONECT 1HAJ 1 CAJ CONECT 2HAJ 1 CAJ CONECT 1HAK 1 CAK CONECT 2HAK 1 CAK CONECT 1HAL 1 CAL CONECT 2HAL 1 CAL CONECT 1HAM 1 CAM CONECT 2HAM 1 CAM CONECT 1HAN 1 CAN CONECT 2HAN 1 CAN CONECT 1HAO 1 NAO CONECT 2HAO 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 H45 C44 CONECT C44 3 O45 O55 C41 CONECT O55 1 C44 CONECT C41 4 C44 H41 O46 C40 CONECT O46 2 C41 C48 CONECT C48 4 O46 1H48 2H48 C49 CONECT C49 4 C48 1H49 2H49 3H49 CONECT C40 4 C41 1H40 2H40 C33 CONECT C33 3 C40 C34 C32 CONECT C34 3 C33 H34 C35 CONECT C35 3 C34 H35 C30 CONECT C30 3 C35 O27 C31 CONECT O27 2 C30 C24 CONECT C24 4 O27 1H24 2H24 C23 CONECT C23 4 C24 1H23 2H23 N22 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 H2 C1 CONECT C1 3 C2 H1 C6 CONECT C6 3 C1 H6 C5 CONECT C5 3 C4 C6 H5 CONECT C15 3 C16 H15 C14 CONECT C14 3 C15 H14 C13 CONECT C13 3 C14 H13 C12 CONECT C12 3 C11 C13 H12 CONECT C31 3 C30 H31 C32 CONECT C32 3 C33 C31 H32 CONECT H45 1 O45 CONECT H41 1 C41 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 3H49 1 C49 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT H34 1 C34 CONECT H35 1 C35 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 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] HETNAM 2 DRF PHENYL}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 1HC5 2HC5 CONECT C6 4 C5 C11 1HC6 2HC6 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 CH10 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 1HN3 2HN3 CONECT HC4 1 C4 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT CH10 1 C10 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 END HET DRG 26 HETNAM DRG 5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE FORMUL DRG C12 H11 N3 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 1H2 2H2 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 1H4 2H4 3H4 CONECT O5 2 C1 C5 CONECT C6 4 C5 1H6 2H6 3H6 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H4 1 CME CONECT 2H4 1 CME CONECT 3H4 1 CME CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 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 DRM 34 CONECT O2P 22HOP P CONECT P 4 O2P O1P O3P C6* CONECT O1P 1 P CONECT O3P 2 P 3HOP CONECT C6* 4 P 1H6* 2H6* O5* CONECT O5* 2 C6* C5* CONECT C5* 4 O5* H5* C4* C1* CONECT C4* 4 C5* 1H4* 2H4* C3* CONECT C3* 4 C4* 1H3* 2H3* C2* CONECT C2* 4 C3* 1H2* 2H2* C1* CONECT C1* 4 C5* C2* H1* N1 CONECT N1 3 C1* C6 C2 CONECT C6 3 N1 H6 C5 CONECT C5 3 C6 H5 C4 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 H3 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT H5* 1 C5* CONECT 1H4* 1 C4* CONECT 2H4* 1 C4* CONECT 1H3* 1 C3* CONECT 2H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 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) HETNAM 2 DRM CYCLOPENTYL]OXY}METHYLPHOSPHONIC ACID FORMUL DRM C10 H15 N2 O6 P1 RESIDUE DRP 32 CONECT P 4 O1P O2P O5* O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP 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* 1H2* 2H2* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 3HOP CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET DRP 32 HETNAM DRP 2-DEOXYRIBOFURANOSYL-PYRIDINE-5'-MONOPHOSPHATE FORMUL DRP C10 H14 N1 O6 P1 RESIDUE DRT 36 CONECT O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* C1* 1H2* 2H2* 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 1H5M 2H5M 3H5M CONECT C6 3 N1 C5 H6 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H3 1 N3 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT H6 1 C6 CONECT H3T 1 O3* END HET DRT 36 HETNAM DRT 2'-DEOXY-L-RIBO-FURANOSYL THYMINE-5'-MONOPHOSPHATE FORMUL DRT C10 H15 N2 O8 P1 RESIDUE DRU 50 CONECT RU 5 N2 N13 N26 N37 ND1 CONECT N2 3RU C3 C7 CONECT C3 3 N2 C4 1H3 CONECT C4 3 C3 C5 1H4 CONECT C5 3 C4 C6 1H5 CONECT C6 3 C5 C7 1H6 CONECT C7 3 N2 C6 C8 CONECT C8 3 C7 C9 N13 CONECT C9 3 C8 C10 1H9 CONECT C10 3 C9 C11 1H10 CONECT C11 3 C10 C12 1H11 CONECT C12 3 C11 N13 1H12 CONECT N13 3RU C8 C12 CONECT N26 3RU C27 C31 CONECT C27 3 N26 C28 1H27 CONECT C28 3 C27 C29 1H28 CONECT C29 3 C28 C30 1H29 CONECT C30 3 C29 C31 1H30 CONECT C31 3 N26 C30 C32 CONECT C32 3 C31 C33 N37 CONECT C33 3 C32 C34 1H33 CONECT C34 3 C33 C35 1H34 CONECT C35 3 C34 C36 1H35 CONECT C36 3 C35 N37 1H36 CONECT N37 3RU C32 C36 CONECT CG 3 CD2 ND1 1HG CONECT CD2 3 CG NE2 1HD2 CONECT ND1 3RU CG CE1 CONECT CE1 3 ND1 NE2 1HE1 CONECT NE2 3 CD2 CE1 1HE2 CONECT 1H5 1 C5 CONECT 1H4 1 C4 CONECT 1H3 1 C3 CONECT 1H6 1 C6 CONECT 1H9 1 C9 CONECT 1H10 1 C10 CONECT 1H11 1 C11 CONECT 1H12 1 C12 CONECT 1H27 1 C27 CONECT 1H28 1 C28 CONECT 1H29 1 C29 CONECT 1H30 1 C30 CONECT 1H33 1 C33 CONECT 1H34 1 C34 CONECT 1H35 1 C35 CONECT 1H36 1 C36 CONECT 1HE1 1 CE1 CONECT 1HE2 1 NE2 CONECT 1HD2 1 CD2 CONECT 1HG 1 CG END HET DRU 50 HETNAM DRU DELTA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE RUTHENIUM (II) FORMUL DRU C23 H20 N6 RU1 2+ RESIDUE DRZ 24 CONECT P 4 O1P O2P O5* O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* OH4* CONECT C3* 4 C4* C2* O3* H3* CONECT C2* 4 C3* C1* 1H2* 2H2* CONECT C1* 3 C2* O1 H1* CONECT O1 1 C1* CONECT O3* 2 C3* H3T CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT OH4* 1 O4* CONECT H3T 1 O3* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P END HET DRZ 24 HETNAM DRZ 3',4'-DIHYDROXY-PENTANAL-5'-PHOSPHATE FORMUL DRZ C5 H11 O7 P1 RESIDUE DSA 60 CONECT C20 3 C19 C21 C25 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 C16 C19 N17 CONECT C19 3 C20 C18 H19 CONECT C16 3 C18 N12 O16 CONECT C6 3 C5 C7 O6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 N12 CONECT C11 4 C10 N12 1H11 2H11 CONECT C10 4 C11 C13 C9 H10 CONECT C13 4 C10 1H13 2H13 3H13 CONECT C9 3 C8 C10 C4 CONECT C26 4 O22 1H26 2H26 3H26 CONECT C27 4 O23 1H27 2H27 3H27 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 C14 3 C2 O14 O15 CONECT C28 4 O24 1H28 2H28 3H28 CONECT C15 4 O15 1H15 2H15 3H15 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 H17 1 N17 CONECT H7 1 C7 CONECT H6 1 O6 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H10 1 C10 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT H3 1 C3 CONECT H1 1 N1 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 END HET DSA 60 HETSYN DSA (+)DUOCARMYCIN SA HETNAM DSA 4-HYDROXY-8-METHYL-6-(4,5,6-TRIMETHOXY-1H-INDOLE-2- HETNAM 2 DSA CARBONYL)-3,6,7,8-TETRAHYDRO-3,6-DIAZA-AS-INDACENE-2- HETNAM 3 DSA CARBOXYLIC 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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C5 4 C6 C4 1H5 2H5 CONECT O1 2 C1 1H1 CONECT C6 4 C5 C7 1H6 2H6 CONECT C8 4 C9 C7 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 3 C9 O11 O12 CONECT O11 2 C10 1H11 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 O11 CONECT 1H1 1 O1 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 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 1H12 2H12 3H12 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 END HET DSC 41 HETNAM DSC DODECANESULFONATE ION FORMUL DSC C12 H25 O3 S1 1- RESIDUE DSD 36 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 N7 H7 CONECT C8 4 C7 C9 N8 H8 CONECT C9 4 C8 1H9 2H9 3H9 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 1HN8 2HN8 CONECT HO2 1 O2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT HN7 1 N7 CONECT HXT 1 OXT CONECT 1HN8 1 N8 CONECT 2HN8 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 HN 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 1HB 2HB CONECT CN 4 N 1HN 2HN 3HN CONECT OG 2 CB HOG CONECT HN 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HN 1 CN CONECT 2HN 1 CN CONECT 3HN 1 CN CONECT HOG 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 HN2 CONECT CA 4 N C HA CB CONECT C 3 CA OXT O CONECT O 1 C CONECT CB 4 CA 1HB 2HB CG CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG 1HD2 2HD2 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT HN2 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HD2 1 ND2 CONECT 2HD2 1 ND2 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 1H11 2H11 CONECT C10 4 C11 C13 C9 H10 CONECT C13 4 C10 1H13 2H13 3H13 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 1H15 2H15 3H15 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H19 1 C19 CONECT H17 1 N17 CONECT H7 1 C7 CONECT H6 1 O6 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H10 1 C10 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT H3 1 C3 CONECT H1 1 N1 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 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- HETNAM 2 DSI TETRAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBOXYLIC ACID HETNAM 3 DSI METHYL ESTER FORMUL DSI C22 H19 N3 O4 RESIDUE DSN 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 OXT 2 C HXT CONECT CB 4 CA OG 1HB 2HB CONECT OG 2 CB HOG CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HOG 1 OG END HET DSN 14 HETNAM DSN D-SERINE FORMUL DSN C3 H7 N1 O3 RESIDUE DSO 83 CONECT C1 4 C2 C5 1H1C 2H1C CONECT C2 4 C1 C3 C4 H2C CONECT C3 4 C2 C8 1H3C 2H3C CONECT C4 4 C2 C9 1H4C 2H4C CONECT C5 4 C1 C6 C7 H5C CONECT C6 4 C5 C8 1H6C 2H6C CONECT C7 4 C5 C9 1H7C 2H7C CONECT C8 4 C3 C6 C10 H8C CONECT C9 4 C4 C7 C10 C24 CONECT C10 4 C8 C9 1H10 2H10 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 1H22 2H22 3H22 CONECT C23 4 N21 1H23 2H23 3H23 CONECT C24 3 C9 N25 O38 CONECT N25 3 C24 C26 H25 CONECT C26 4 N25 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 4 C29 C31 1H30 2H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C32 N34 1H33 2H33 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 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H18 1 C18 CONECT H34 1 N34 CONECT H25 1 N25 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H2C 1 C2 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT H8C 1 C8 CONECT H5C 1 C5 END HET DSO 83 HETNAM DSO ADAMANTANE-1-CARBOXYLIC ACID-5-DIMETHYLAMINO- HETNAM 2 DSO NAPHTHALENE-1-SULFONYLAMINO-OCTYL-AMIDE FORMUL DSO C31 H45 N3 O3 S1 RESIDUE DSP 16 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB 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 1HB 1 CB CONECT 2HB 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 1H2 2H2 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 1H6 2H6 3H6 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 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 1H1 2H1 3H1 CONECT C2 4 S S3 1H2 2H2 CONECT S3 2 C2 C4 CONECT C4 4 S3 1H4 2H4 3H4 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 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 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 1H13 2H13 3H13 CONECT C14 4 C12 1H14 2H14 3H14 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO8 1 O8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT H12 1 C12 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 1H2N 2H2N CONECT C3N 4 C2N C4N 1H3N 2H3N CONECT C4N 4 C3N C5N 1H4N 2H4N CONECT C5N 4 C4N C6N 1H5N 2H5N CONECT C6N 4 C5N C7N 1H6N 2H6N CONECT C7N 4 C6N C8N 1H7N 2H7N CONECT C8N 4 C7N C9N 1H8N 2H8N CONECT C9N 4 C8N C10 1H9N 2H9N CONECT C10 4 C9N 1H10 2H10 3H10 CONECT O6* 2 C1N C6* CONECT C6* 4 O6* C5* 1H6* 2H6* CONECT C5* 4 C6* O2* C4* H5* CONECT O2* 2 C5* C2* CONECT C4* 4 C5* C3* O4* H4* CONECT O4* 2 C4* H7 CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H6 CONECT C2* 4 O2* C3* C1* O1 CONECT C1* 4 C2* O1* 1H1* 2H1* 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 1H6 2H6 3H6 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 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H9N 1 C9N CONECT 2H9N 1 C9N CONECT 1H8N 1 C8N CONECT 2H8N 1 C8N CONECT 1H7N 1 C7N CONECT 2H7N 1 C7N CONECT 1H6N 1 C6N CONECT 2H6N 1 C6N CONECT 1H5N 1 C5N CONECT 2H5N 1 C5N CONECT 1H4N 1 C4N CONECT 2H4N 1 C4N CONECT 1H3N 1 C3N CONECT 2H3N 1 C3N CONECT 1H2N 1 C2N CONECT 2H2N 1 C2N CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT H5* 1 C5* CONECT 1H1* 1 C1* CONECT 2H1* 1 C1* CONECT H1* 1 O1* CONECT H1 1 C1 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 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 CONECT H3* 1 C3* CONECT H6 1 O3* CONECT H4* 1 C4* CONECT H7 1 O4* END HET DSU 74 HETNAM DSU ((2R,3S,4S,5S)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)-5-((2R, HETNAM 2 DSU 3S,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHOXY-TETRAHYDRO-2H- HETNAM 3 DSU PYRAN-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 1H10 2H10 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 1H17 2H17 3H17 CONECT N18 3 C13 C19 HN8 CONECT C19 3 N18 C21 O20 CONECT O20 1 C19 CONECT C21 4 C19 C22 C27 H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 1H24 2H24 3H24 CONECT C25 4 C23 1H25 2H25 3H25 CONECT C27 4 C21 C28 C35 H27 CONECT C28 4 C27 S29 1H28 2H28 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 1H10 1 C10 CONECT 2H10 1 C10 CONECT H13 1 C13 CONECT HN6 1 N16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT HN8 1 N18 CONECT H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 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 1HM1 2HM1 3HM1 CONECT CM2 4 N 1HM2 2HM2 3HM2 CONECT S 4 C2 O1S O2S O3S CONECT O1S 1 S CONECT O2S 2 S 2HOS 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 1HM1 1 CM1 CONECT 2HM1 1 CM1 CONECT 3HM1 1 CM1 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT 2HOS 1 O2S END HET DSY 30 HETNAM DSY 5-(DIMETHYLAMINO)-2-NAPHTHALENESULFONIC ACID FORMUL DSY C12 H13 N1 O3 S1 RESIDUE DT1 50 CONECT O3 1 S1 CONECT S1 4 O3 O2 N6 C16 CONECT O2 1 S1 CONECT N6 3 S1 1H6N 2H6N 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 1H20 2H20 CONECT O1 2 C7 C20 CONECT C1 4 C20 C2 C6 H1 CONECT C2 4 C1 C3 1H2C 2H2C CONECT C3 4 C2 C4 1H3C 2H3C CONECT C4 4 C3 1H4C 2H4C C5 CONECT C5 4 C4 C6 1H5C 2H5C CONECT C6 4 C1 C5 1H6C 2H6C CONECT 1H6N 1 N6 CONECT 2H6N 1 N6 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H5 1 N5 CONECT H8 1 C8 CONECT H11 1 C11 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H1 1 C1 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 END HET DT1 50 HETNAM DT1 4-{[5-(CYCLOHEXYLMETHOXY)[1,2,4]TRIAZOLO[1,5-A] HETNAM 2 DT1 PYRIMIDIN-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 1H6N 2H6N CONECT C16 3 S1 C15 C17 CONECT C15 3 C16 H15 C14 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 1H2C 2H2C CONECT C3 4 C2 C4 1H3C 2H3C CONECT C4 4 C3 C5 1H4C 2H4C CONECT C5 4 C4 C6 1H5C 2H5C CONECT C6 4 C1 C5 1H6C 2H6C CONECT 1H6N 1 N6 CONECT 2H6N 1 N6 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H5 1 N5 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H7 1 N7 CONECT H1 1 C1 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 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 C1 C3 O3 H2 CONECT O2 2 C3 HO2 CONECT C3 4 C2 O2 C4 H3 CONECT O3 2 C2 HO3 CONECT C4 4 C3 S2 1H4 2H4 CONECT S2 4 C4 O4 O5 O6 CONECT O4 1 S2 CONECT O5 1 S2 CONECT O6 1 S2 CONECT C1 4 C2 S1 1H1 2H1 CONECT S1 2 C1 HS1 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT HS1 1 S1 CONECT H3 1 C3 CONECT HO2 1 O2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 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 1H6N 2H6N 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 1H2C 2H2C CONECT C3 4 C2 C4 1H3C 2H3C CONECT C4 4 C3 N8 C5 H4 CONECT N8 3 C4 1H8N 2H8N CONECT C5 4 C4 C6 1H5C 2H5C CONECT C6 4 C1 C5 1H6C 2H6C CONECT 1H6N 1 N6 CONECT 2H6N 1 N6 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H5 1 N5 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H7 1 N7 CONECT H1 1 C1 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT H4 1 C4 CONECT 1H8N 1 N8 CONECT 2H8N 1 N8 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 END HET DT4 50 HETNAM DT4 4-({5-[(4-AMINOCYCLOHEXYL)AMINO][1,2,4]TRIAZOLO[1,5-A] HETNAM 2 DT4 PYRIMIDIN-7-YL}AMINO)BENZENESULFONAMIDE FORMUL DT4 C17 H22 N8 O2 S1 RESIDUE DT5 47 CONECT N6 3 H7 S1 H6 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 1H2C 2H2C CONECT C3 4 C2 C4 1H3C 2H3C CONECT C4 4 C3 C5 1H4C 2H4C CONECT C5 4 C4 C6 1H5C 2H5C CONECT C6 4 C1 C5 1H6C 2H6C CONECT H6 1 N6 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H5 1 N5 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H1 1 C1 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT H7 1 N6 END HET DT5 47 HETNAM DT5 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN- HETNAM 2 DT5 7-YL]AMINO}BENZENESULFONAMIDE FORMUL DT5 C17 H20 N6 O3 S1 RESIDUE DT6 35 CONECT C1 4 C2 O5 1H1 2H1 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 1H8 2H8 3H8 CONECT C9 3 N3 O8 C10 CONECT C10 4 C9 1H10 2H10 3H10 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 1H6 2H6 CONECT O6 2 C6 HO6 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO6 1 O6 END HET DT6 35 HETSYN DT6 2,4-DIACETAMIDO-2,4-DIDEOXY-BETA-D-GLUCOSE HETNAM DT6 2,4-BIS(ACETYLAMINO)-1,5-ANHYDRO-2,4-DIDEOXY-D-GLUCITOL FORMUL DT6 C10 H18 N2 O5 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 1HCT 2HCT 3HCT CONECT CE 4 CR CD 1HCE 2HCE CONECT CD 4 CE CG 1HCD 2HCD CONECT CG 4 CD CB 1HCG 2HCG CONECT CB 4 CG CA 1HCB 2HCB CONECT CA 4 CB C 1HCA 2HCA CONECT C 3 CA OI1 OI2 CONECT OI1 1 C CONECT OI2 2 C HOI2 CONECT HOI2 1 OI2 CONECT 1HCA 1 CA CONECT 2HCA 1 CA CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT 1HCG 1 CG CONECT 2HCG 1 CG CONECT 1HCD 1 CD CONECT 2HCD 1 CD CONECT 1HCE 1 CE CONECT 2HCE 1 CE CONECT HCR 1 CR CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT HCS 1 CS CONECT 1HCT 1 CT CONECT 2HCT 1 CT CONECT 3HCT 1 CT 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 1H15 2H15 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 H17 1 C17 CONECT H16 1 C16 CONECT H18 1 C18 CONECT HC5 1 C5 CONECT H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT HC7 1 C7 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 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 HO2 1 O2 CONECT HO3 1 O3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H21 1 C2 END HET DTD 16 HETNAM DTD DITHIANE DIOL FORMUL DTD C4 H8 O2 S2 RESIDUE DTF 94 CONECT CBR 3 CAU CBP CBQ CONECT CAU 3 CBR CAL 1HAU CONECT CAL 3 CAU CAK 1HAL CONECT CAK 3 CAL CAS 1HAK CONECT CAS 3 CAK CBQ 1HAS CONECT CBQ 3 CBR CAS CAT CONECT CAT 3 CBQ CAM 1HAT CONECT CAM 3 CAT CAP 1HAM CONECT CAP 3 CAM CBP 1HAP CONECT CBP 3 CBR CAP CBE CONECT CBE 4 CBP CBT 1HBE 2HBE CONECT CBT 4 CBE CAY 1HBT CBB CONECT CAY 4 CBT CAI 1HAY 2HAY CONECT CAI 3 CAY CAJ 1HAI CONECT CAJ 3 CAI CBS 1HAJ CONECT CBB 4 CBT 1HBB 2HBB NBG CONECT NBG 3 CBB HAA C CONECT C 3 NBG CA O CONECT O 1 C CONECT CA 4 C CB 1HA N CONECT CB 4 CA CG 1HB 2HB CONECT CG 3 CB ND2 OD1 CONECT OD1 1 CG CONECT ND2 3 CG HAE HAD CONECT N 3 CA HAB CBM CONECT CBM 3 N OAE CBV CONECT OAE 1 CBM CONECT CBV 4 CBM NBI CAZ CBA CONECT CAZ 4 CBV 1HAZ 2HAZ CAW CONECT CAW 4 CAZ 1HAW 2HAW CAV CONECT CAV 4 CAW 1HAV 2HAV CAX CONECT CAX 4 CAV 1HAX 2HAX CBA CONECT CBA 4 CBV CAX 1HBA 2HBA CONECT NBI 3 CBV HAC CBK CONECT CBK 3 NBI OAC CBC CONECT OAC 1 CBK CONECT CBC 4 CBK 1HBC 2HBC CBS CONECT CBS 4 CAJ CBC 1HBS CBO CONECT CBO 3 CBS CAQ CAR CONECT CAR 3 CBO CAO 1HAR CONECT CAO 3 CAR CBN 1HAO CONECT CAQ 3 CBO 1HAQ CAN CONECT CAN 3 CAQ 1HAN CBN CONECT CBN 3 CAO CAN CBF CONECT CBF 4 CBN 1HBF 2HBF PBW CONECT PBW 4 CBF OAG OAH OAF CONECT OAG 1 PBW CONECT OAH 2 PBW HAH CONECT OAF 2 PBW HAF CONECT HAE 1 ND2 CONECT HAD 1 ND2 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HA 1 CA CONECT HAB 1 N CONECT HAC 1 NBI CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 1HBS 1 CBS CONECT 1HAJ 1 CAJ CONECT 1HAI 1 CAI CONECT 1HAY 1 CAY CONECT 2HAY 1 CAY CONECT 1HBT 1 CBT CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT HAA 1 NBG CONECT 1HBE 1 CBE CONECT 2HBE 1 CBE CONECT 1HAP 1 CAP CONECT 1HAM 1 CAM CONECT 1HAT 1 CAT CONECT 1HAS 1 CAS CONECT 1HAK 1 CAK CONECT 1HAL 1 CAL CONECT 1HAU 1 CAU CONECT 1HAQ 1 CAQ CONECT 1HAN 1 CAN CONECT 1HAO 1 CAO CONECT 1HAR 1 CAR CONECT 1HBF 1 CBF CONECT 2HBF 1 CBF CONECT 1HAZ 1 CAZ CONECT 2HAZ 1 CAZ CONECT 1HAW 1 CAW CONECT 2HAW 1 CAW CONECT 1HAV 1 CAV CONECT 2HAV 1 CAV CONECT 1HAX 1 CAX CONECT 2HAX 1 CAX CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA 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- HETNAM 2 DTF NAPHTHYLMETHYL)-8,17,20-TRIOXO-7,16,19- HETNAM 3 DTF TRIAZASPIRO[5.14]ICOS-11-EN-10-YL]BENZYLPHOSPHONIC ACID FORMUL DTF C37 H45 N4 O7 P1 RESIDUE DTG 20 CONECT CA 4 CB C 1HA 2HA CONECT CB 4 CA CG1 CG2 CG3 CONECT CG1 4 CB 1H1 2H1 3H1 CONECT CG2 4 CB 1H2 2H2 3H2 CONECT CG3 4 CB 1H3 2H3 3H3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1H1 1 CG1 CONECT 2H1 1 CG1 CONECT 3H1 1 CG1 CONECT 1H2 1 CG2 CONECT 2H2 1 CG2 CONECT 3H2 1 CG2 CONECT 1H3 1 CG3 CONECT 2H3 1 CG3 CONECT 3H3 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 1HG2 2HG2 3HG2 CONECT OG1 2 CB HOG 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 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 1 CG2 CONECT HOG 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 C11 C5 C9 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 1H1 2H1 3H1 CONECT C5 4 N10 1H5 2H5 3H5 CONECT H11 1 C11 CONECT H14 1 C14 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 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 O1 C2 1H1C 2H1C CONECT C2 4 C1 O2 C3 H2 CONECT C3 4 C2 O3 C4 H3 CONECT C4 4 C3 O4 1H4C 2H4C CONECT O1 2 C1 H1 CONECT O2 2 C2 HA CONECT O3 2 C3 HB CONECT O4 2 C4 H4 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT H1 1 O1 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT H4 1 O4 END HET DTL 18 HETNAM DTL D-TREITOL FORMUL DTL C4 H10 O4 RESIDUE DTM 49 CONECT C2* 3 N1* N2* N3* CONECT C4* 3 C4A N3* N4* CONECT C4A 3 C4* C5* C8A CONECT C5* 3 C4A C6* H5* CONECT C6* 3 C5* C7* N9* CONECT C7* 3 C6* N8* H7* CONECT C8A 3 C4A N1* N8* CONECT C9* 4 C1' N9* 1HC9 2HC9 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' 1H31 2H31 3H31 CONECT C41 4 O4' 1H41 2H41 3H41 CONECT C51 4 O5' 1H51 2H51 3H51 CONECT CN* 4 N9* 1HCN 2HCN 3HCN CONECT N1* 2 C2* C8A CONECT N2* 3 C2* 1HN2 2HN2 CONECT N3* 2 C2* C4* CONECT N4* 3 C4* 1HN4 2HN4 CONECT N8* 2 C7* C8A CONECT N9* 3 C6* C9* CN* CONECT O3' 2 C3' C31 CONECT O4' 2 C4' C41 CONECT O5' 2 C5' C51 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 3H51 1 C51 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1HCN 1 CN* CONECT 2HCN 1 CN* CONECT 3HCN 1 CN* CONECT 1HC9 1 C9* CONECT 2HC9 1 C9* CONECT 1HN4 1 N4* CONECT 2HN4 1 N4* CONECT 1HN2 1 N2* CONECT 2HN2 1 N2* CONECT H6' 1 C6' CONECT H2' 1 C2' CONECT H5* 1 C5* CONECT H7* 1 C7* END HET DTM 49 HETNAM DTM 2,4-DIAMINO-6-[N-(3',4',5'-TRIMETHOXYBENZYL)-N- HETNAM 2 DTM METHYLAMINO]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 2H1 1H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 1H2O CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 1H3O CONECT C4 4 C3 S4 2H4 1H4 CONECT S4 2 C4 H4S CONECT H1 1 O1 CONECT 2H1 1 C1 CONECT 1H1 1 C1 CONECT H2 1 C2 CONECT 1H2O 1 O2 CONECT H3 1 C3 CONECT 1H3O 1 O3 CONECT 2H4 1 C4 CONECT 1H4 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 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG 2HOG CONECT O3G 2 PG 3HOG CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PB PA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 1H2* 2H2* 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 1HN6 2HN6 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 C8 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 2HOG 1 O2G CONECT 3HOG 1 O3G 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 1H2 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 1H7 CONECT C8 3 C7 C9 O26 CONECT C9 3 C8 C10 O31 CONECT C10 3 C5 C9 1H10 CONECT N12 3 C6 C14 1H12 CONECT C14 3 N12 C15 C19 CONECT C15 3 C14 C16 1H15 CONECT C16 3 C15 C17 O21 CONECT C17 3 C16 C18 1H17 CONECT C18 3 C17 C19 1H18 CONECT C19 3 C14 C18 1H19 CONECT O21 2 C16 1H21 CONECT O26 2 C8 C27 CONECT C27 4 O26 1H27 2H27 3H27 CONECT O31 2 C9 C32 CONECT C32 4 O31 1H32 2H32 3H32 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT 1H7 1 C7 CONECT 1H10 1 C10 CONECT 1H2 1 C2 CONECT 1H12 1 N12 CONECT 1H19 1 C19 CONECT 1H15 1 C15 CONECT 1H18 1 C18 CONECT 1H17 1 C17 CONECT 1H21 1 O21 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 1HB 2HB 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 1HB 1 CB CONECT 2HB 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 1H1 2H1 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 S4 1H4 2H4 CONECT S4 2 C4 HS2 CONECT HS1 1 S1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT 1H4 1 C4 CONECT 2H4 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 1H1C 2H1C 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 1H4C 2H4C CONECT S4 2 C4 H4 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT H1 1 S1 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 1H1C 2H1C 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 1H4C 2H4C CONECT S4 2 C4 H4 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT H1 1 S1 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 1H21 2H21 CONECT C20 3 C22 C21 C17 CONECT C17 4 C20 C16 C13 H17 CONECT C16 4 C17 C15 1H16 2H16 CONECT C13 4 C17 C12 C18 C14 CONECT C12 4 C13 C11 1H12 2H12 CONECT C11 4 C12 C9 1H11 2H11 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C14 4 C13 C15 O14 C8 CONECT C15 4 C16 C14 1H15 2H15 CONECT O14 2 C14 OH14 CONECT C8 4 C14 C7 C9 HC8 CONECT C7 4 C8 C6 1HC7 2HC7 CONECT C9 4 C11 C8 C10 HC9 CONECT C10 4 C9 C1 C19 C5 CONECT C1 4 C10 C2 1HC1 2HC1 CONECT C19 4 C10 1H19 2H19 3H19 CONECT C5 4 C10 C6 C4 HC5 CONECT C6 4 C7 C5 1HC6 2HC6 CONECT C4 4 C5 C3 1HC4 2HC4 CONECT C3 4 C4 C2 O32 HC3 CONECT C2 4 C1 C3 1HC2 2HC2 CONECT O32 2 C3 OH32 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT HC3 1 C3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT HC5 1 C5 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H22 1 C22 CONECT OH14 1 O14 CONECT OH32 1 O32 END HET DTX 61 HETSYN DTX 4-(3,14-DIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO- HETSYN 2 DTX CYCLOPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE HETNAM DTX DIGITOXIGENIN FORMUL DTX C23 H34 O4 RESIDUE DTY 24 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 1HB 2HB 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 HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 DU 33 CONECT O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* C1* 1H2* 2H2* 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 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3T 1 O3* END HET DU 33 HETNAM DU 2'-DEOXYURIDINE-5'-MONOPHOSPHATE FORMUL DU C9 H13 N2 O8 P1 RESIDUE DUC 14 CONECT N3 3 HN3 C2 C4 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C2 HN1 C6 CONECT C6 4 N1 1H6 2H6 C5 CONECT C5 4 C6 1H5 2H5 C4 CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT HN3 1 N3 CONECT HN1 1 N1 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 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* 1H2* 2H2* 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* 1H5* 2H5* CONECT O5* 2 C5* PA CONECT PA 4 O5* O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PB 3HOB CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 3HOB 1 O3B END HET DUD 38 HETNAM DUD DEOXYURIDINE-5'-DIPHOSPHATE FORMUL DUD C9 H14 N2 O11 P2 RESIDUE DUM 1 CONECT X 0 END HET DUM 1 HETNAM DUM DUMMY ATOMS FORMUL DUM X1 RESIDUE DUN 39 CONECT N1 3 C6 C1* C2 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* 1H2* 2H2* 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* 1H5* 2H5* 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 H1A 1 O1A CONECT H1B 1 O1B CONECT H3B 1 O3B CONECT H6 1 C6 CONECT H1* 1 C1* CONECT H3 1 N3 CONECT H5 1 C5 CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT HA 1 O3* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H3A 1 N3A END HET DUN 39 HETSYN DUN 2,4(1H,3H)-PYRIMIDINEDIONE, 1-[2-DEOXY-5-O- HETSYN 2 DUN [HYDROXY(PHOSPHONOAMINO)PHOSPHINYL]-BETA-D-ERYTHRO- HETSYN 3 DUN 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 1H10 2H10 3H10 CONECT C11 4 C9 C10 C12 H11 CONECT C12 4 C11 N13 1H12 2H12 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 1H25 2H25 3H25 CONECT O26 2 C20 C27 CONECT C27 4 O26 1H27 2H27 3H27 CONECT O28 2 C21 C29 CONECT C29 4 O28 1H29 2H29 3H29 CONECT O30 1 C14 CONECT O31 2 C6 H31 CONECT O32 1 C3 CONECT C33 4 C2 1H33 2H33 3H33 CONECT C34 3 C2 O35 O36 CONECT O35 1 C34 CONECT O36 2 C34 C37 CONECT C37 4 O36 1H37 2H37 3H37 CONECT H1 1 N1 CONECT H7 1 C7 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H23 1 N23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT H31 1 O31 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 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- HETNAM 2 DUO INDOLE-2-CARBONYL)-1,2,3,6,7,8-HEXAHYDRO-3,6-DIAZA-AS- HETNAM 3 DUO INDACENE-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 HN3 C2 CONECT C2 3 N3 N1 O2 CONECT O2 1 C2 CONECT N1 3 C6 C2 C1* CONECT C1* 4 N1 C2* H1* O4* CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C3* 4 C2* O3* H1 C4* CONECT O3* 2 C3* H3* CONECT O4* 2 C1* C4* CONECT C4* 4 C3* O4* H4* C5* CONECT C5* 4 C4* 1H5* 2H5* O5* 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 H3A PB 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 H3* 1 O3* CONECT H1 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H2A 1 O2A CONECT H3A 1 N3A CONECT H2B 1 O2B CONECT H1G 1 O1G CONECT H3G 1 O3G CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN3 1 N3 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* 1H2* 2H2* 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* 1H5* 2H5* CONECT O5* 2 C5* *HO5 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 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* 1H2* 2H2* 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* 1H5* 2H5* CONECT O5* 2 C5* PA CONECT PA 4 O5* O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG 2HOG CONECT O3G 2 PG 3HOG CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 2HOG 1 O2G CONECT 3HOG 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' 1H2' 2H2' 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' 1H5' 2H5' 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 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H3 1 N3 CONECT H5 1 C5 CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H31 1 C31 CONECT H35 1 C35 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H25 1 C25 CONECT H29 1 C29 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET DUX 60 HETSYN DUX 1-{(2S,5S)-4-FLUORO-5-[(TRITYLOXY)METHYL] HETSYN 2 DUX TETRAHYDROFURAN-2-YL}PYRIMIDINE-2,4(1H,3H)-DIONE HETNAM DUX 2,3-DEOXY-3-FLUORO-5-O-TRITYLURIDINE FORMUL DUX C28 H25 N2 O4 F1 RESIDUE DVA 19 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB 1HG1 2HG1 3HG1 CONECT CG2 4 CB 1HG2 2HG2 3HG2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 3HG1 1 CG1 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 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 1HC2 2HC2 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 1H12 2H12 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 1H12 1 N12 CONECT 2H12 1 N12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT HS1 1 S1 CONECT HXT 1 O4A CONECT HN5 1 N5 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT HE2 1 CE2 CONECT HCZ 1 CZ CONECT HE1 1 CE1 CONECT HD1 1 CD1 END HET DVR 41 HETNAM DVR 3-(4-CARBAMOYL-1-CARBOXY-2-METHYLSULFONYL-BUTA-1,3- HETNAM 2 DVR DIENYLAMINO)-INDOLIZINE-2-CARBOXYLIC ACID FORMUL DVR C16 H15 N3 O6 S1 RESIDUE DVT 38 CONECT O28 1 V10 CONECT V10 6 O28 O18 O15 O27 O2 O23 CONECT O18 2 V10 V3 CONECT O15 2 V10 V1 CONECT V1 6 O15 O5 O2 O4 O1 O3 CONECT O5 1 V1 CONECT O27 2 V10 V9 CONECT V9 6 O27 O2 O4 O8 O26 O24 CONECT O2 6 V10 V1 V9 V8 V2 V3 CONECT O4 2 V1 V9 CONECT O8 3 V9 V7 V2 CONECT O26 1 V9 CONECT O24 3 V9 V7 V8 CONECT V7 5 O8 O24 O11 O25 O21 CONECT O11 2 V7 V5 CONECT O25 1 V7 CONECT O21 2 V7 V6 CONECT V6 5 O21 O19 O22 O6 O20 CONECT O19 2 V6 V4 CONECT O22 1 V6 CONECT O6 2 V6 V5 CONECT V8 5 O2 O24 O20 O23 O17 CONECT O20 2 V6 V8 CONECT O23 2 V10 V8 CONECT O16 2 V5 V2 CONECT V5 6 O11 O6 O16 O14 O7 O13 CONECT O14 1 V5 CONECT O7 2 V5 V2 CONECT V2 6 O2 O8 O16 O7 O1 O9 CONECT O1 2 V1 V2 CONECT O17 3 V8 V4 V3 CONECT V4 5 O19 O17 O13 O12 O9 CONECT O13 2 V5 V4 CONECT O12 1 V4 CONECT O9 3 V2 V4 V3 CONECT V3 6 O18 O2 O17 O9 O3 O10 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 H71 C70 CONECT C70 3 O71 O80 C69 CONECT O80 1 C70 CONECT C69 4 C70 H69 N68 C72 CONECT N68 3 C69 H68 C56 CONECT C56 3 N68 O57 C55 CONECT O57 1 C56 CONECT C55 4 C56 H55 N54 C58 CONECT N54 3 C55 H54 C45 CONECT C45 3 N54 O46 C44 CONECT O46 1 C45 CONECT C44 4 C45 H44 N43 C47 CONECT N43 3 C44 H43 C34 CONECT C34 3 N43 O35 C33 CONECT O35 1 C34 CONECT C33 4 C34 H33 N32 C36 CONECT N32 3 C33 H32 C26 CONECT C26 3 N32 O27 C25 CONECT O27 1 C26 CONECT C25 4 C26 H25 N24 C28 CONECT N24 3 C25 H24 C12 CONECT C12 3 N24 O13 C11 CONECT O13 1 C12 CONECT C11 4 C12 H11 N10 C14 CONECT N10 3 C11 H10 C4 CONECT C4 3 N10 O5 C3 CONECT O5 1 C4 CONECT C3 4 C4 H3 N2 C6 CONECT N2 3 C3 HN2 C1 CONECT C1 4 N2 1H1 2H1 3H1 CONECT C6 4 C3 1H6 2H6 C7 CONECT C7 4 C6 H7 C8 C9 CONECT C8 4 C7 1H8 2H8 3H8 CONECT C9 4 C7 1H9 2H9 3H9 CONECT C14 4 C11 H14 O15 C16 CONECT O15 2 C14 H15 CONECT C16 3 C14 C18 C17 CONECT C18 3 C16 H18 C20 CONECT C20 3 C18 H20 C21 CONECT C21 3 C20 O22 C19 CONECT O22 2 C21 C40 CONECT C40 3 O22 C38 C41 CONECT C38 3 C40 H38 C36 CONECT C36 3 C33 C38 C37 CONECT C37 3 C36 H37 C39 CONECT C39 3 C37 O66 C41 CONECT O66 2 C39 C65 CONECT C65 3 O66 C63 C64 CONECT C63 3 C65 H63 C61 CONECT C61 3 C63 H61 C60 CONECT C60 3 C61 C62 C58 CONECT C62 3 C60 H62 C64 CONECT C64 3 C65 C62 CL6 CONECT CL6 1 C64 CONECT C58 4 C55 C60 H58 O59 CONECT O59 2 C58 H59 CONECT C41 3 C40 C39 O42 CONECT O42 2 C41 C1' CONECT C1' 4 O42 H1' O5' C2' CONECT O5' 2 C1' C5' CONECT C5' 4 O5' H5' C6' C4' CONECT C6' 4 C5' 1H6' 2H6' O6' CONECT O6' 2 C6' H6' CONECT C4' 4 C5' H4' O4' C3' CONECT O4' 2 C4' H1 CONECT C3' 4 C4' H3' O3' C2' CONECT O3' 2 C3' H2 CONECT C2' 4 C1' C3' H2' O2' 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 1H28 2H28 C29 CONECT C29 3 C28 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 1H31 2H31 CONECT C47 3 C44 C49 C48 CONECT C49 3 C47 H49 C51 CONECT C51 3 C49 H51 C52 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 H76 C77 CONECT C77 3 C76 O78 C74 CONECT O78 2 C77 H78 CONECT C74 3 C77 H74 C72 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 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 1H6' 1 C6' CONECT 2H6' 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 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H31 1 N31 CONECT 2H31 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 N8 O22 CL2 RESIDUE DW2 44 CONECT O11 1 C10 CONECT C10 2 O11 RU18 CONECT RU18 8 C10 C12 C13 C14 C16 C17 N21 N19 CONECT C12 4RU18 C13 C17 1H12 CONECT C13 4RU18 C12 C14 1H13 CONECT C14 4RU18 C13 C16 1H14 CONECT C16 4RU18 C14 C17 1H16 CONECT C17 3RU18 C12 C16 CONECT N21 3RU18 C6 C7 CONECT C6 3 N21 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT N19 4RU18 C23 C22 H19 CONECT C23 3 N19 C28 C24 CONECT C28 3 C23 C27 C29 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 O15 CONECT C25 3 C26 C24 H25 CONECT C24 3 C23 C25 H24 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 1H12 1 C12 CONECT 1H13 1 C13 CONECT 1H14 1 C14 CONECT 1H16 1 C16 CONECT H19 1 N19 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H15 1 O15 CONECT H20 1 N20 END HET DW2 44 HETNAM DW2 RU-PYRIDOCARBAZOLE-2 FORMUL DW2 C23 H13 N3 O4 RU1 RESIDUE DX5 27 CONECT C1 4 O1 C2 1H1 2H1 CONECT C2 4 C1 O2 C3 H2 CONECT C3 4 C2 O3 C4 H3 CONECT C4 4 C3 O4 C5 H4 CONECT C5 4 C4 O5 1H5 2H5 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 HO1 1 O1 CONECT 1H1 1 C1 CONECT 2H1 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 1H5 1 C5 CONECT 2H5 1 C5 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 60 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 3 C2 2HN2 1HN2 CONECT N1 3 C2 2HN1 1HN1 CONECT C14 4 C13 C15 1H14 2H14 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 3 N28 C26 H27 CONECT C26 3 C27 C30 O25 CONECT C30 3 C26 C29 H30 CONECT C29 3 N28 C30 H29 CONECT C31 4 N28 N32 C33 H31 CONECT N32 3 C31 1HN3 2HN3 CONECT C33 4 C31 1H33 2H33 3H33 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 1H14 1 C14 CONECT 2H14 1 C14 CONECT HO4 1 O24 CONECT H15 1 C15 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H17 1 C17 CONECT H18 1 C18 CONECT 2HN2 1 N2 CONECT 1HN2 1 N2 CONECT 2HN1 1 N1 CONECT 1HN1 1 N1 CONECT 1HN3 1 N32 CONECT 2HN3 1 N32 END HET DX9 60 HETSYN DX9 DX9056A HETNAM DX9 (+)-2-[4-[((S)-1-ACETIMIDOYL-3-PYRRODINYL)OXY]-3-(7- HETNAM 2 DX9 AMIDINO-2-NAPTHYL)PROPIONIC ACID FORMUL DX9 C26 H27 N4 O3 1+ RESIDUE DXA 61 CONECT C1 3 O1 C9A C2 CONECT O1 1 C1 CONECT C9A 3 C1 C4A C9 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 H3 C1' 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' 1H1 2H1 3H1 CONECT C6' 4 C7 H6' C7' C8' 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' 1H5 2H5 3H5 CONECT C7' 4 C6' 1H7 2H7 3H7 CONECT C8' 4 C6' C9' 1H8 2H8 CONECT C9' 4 C8' 1H9 2H9 3H9 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT 1H7 1 C7' CONECT 2H7 1 C7' CONECT 3H7 1 C7' CONECT HO8 1 O8 CONECT HO9 1 O9 CONECT HO3 1 O3' CONECT HO4 1 O4' CONECT 1H5 1 C5' CONECT 2H5 1 C5' CONECT 3H5 1 C5' CONECT H4A 1 C4 CONECT H4E 1 C4 CONECT H10 1 C10 CONECT H6' 1 C6' CONECT H1' 1 C1' CONECT 1H1 1 CME CONECT 2H1 1 CME CONECT 3H1 1 CME CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT 1H9 1 C9' CONECT 2H9 1 C9' CONECT 3H9 1 C9' CONECT 1H8 1 C8' CONECT 2H8 1 C8' CONECT H6 1 C6 END HET DXA 61 HETNAM DXA 1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHOXY-2-OXY-3,4- HETNAM 2 DXA DIHYDROXYPENTYL)-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 1H2 2H2 CONECT C3 4 C2 C4 H3 C1S 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 HS1 O1S C2S CONECT O1S 2 CME C1S CONECT C2S 3 C1S O2S C3S CONECT O2S 1 C2S CONECT C3S 4 C2S HS3 O3S C4S CONECT O3S 2 C3S HO3 CONECT C4S 4 C3S HS4 O4S C5S CONECT O4S 2 C4S HO4 CONECT C5S 4 C4S HM51 HM52 HM53 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HO8 1 O8 CONECT HO9 1 O9 CONECT HO3 1 O3S CONECT HO4 1 O4S CONECT H4A 1 C4 CONECT H4E 1 C4 CONECT HM71 1 CC7 CONECT HM72 1 CC7 CONECT HM73 1 CC7 CONECT H10 1 C10 CONECT HS1 1 C1S CONECT HM11 1 CME CONECT HM12 1 CME CONECT HM13 1 CME CONECT HS3 1 C3S CONECT HS4 1 C4S CONECT HM51 1 C5S CONECT HM52 1 C5S CONECT HM53 1 C5S CONECT H6 1 C6 END HET DXB 52 HETNAM DXB 1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHOXY-2-OXY-3,4- HETNAM 2 DXB DIHYDROXYPENTYL)-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 2H2 1H2 CONECT C3 4 C2 C4 C7 H3 CONECT C4 4 C3 C5 C10 C18 CONECT C5 4 C4 C6 2H5 1H5 CONECT C6 4 C1 C5 2H6 1H6 CONECT C7 4 C3 C8 2H7 1H7 CONECT C8 4 C7 C9 2H8 1H8 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 2H14 1H14 CONECT C15 4 C11 C16 2H15 1H15 CONECT C16 4 C15 C17 2H16 1H16 CONECT C17 4 C12 C16 C19 H17 CONECT C18 4 C4 3H18 2H18 1H18 CONECT C19 4 C17 C21 C24 H19 CONECT O1 2 C13 1H1O CONECT O2 2 C1 H2 CONECT C20 4 C12 3H20 2H20 1H20 CONECT C21 4 C19 C22 2H21 1H21 CONECT C22 4 C21 C23 2H22 1H22 CONECT C23 3 C22 O3 O4 CONECT O3 1 C23 CONECT O4 2 C23 HO4 CONECT C24 4 C19 3H24 2H24 1H24 CONECT H1 1 C1 CONECT 2H2 1 C2 CONECT 1H2 1 C2 CONECT H3 1 C3 CONECT 2H5 1 C5 CONECT 1H5 1 C5 CONECT 2H6 1 C6 CONECT 1H6 1 C6 CONECT 2H7 1 C7 CONECT 1H7 1 C7 CONECT 2H8 1 C8 CONECT 1H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT 2H14 1 C14 CONECT 1H14 1 C14 CONECT 2H15 1 C15 CONECT 1H15 1 C15 CONECT 2H16 1 C16 CONECT 1H16 1 C16 CONECT H17 1 C17 CONECT 3H18 1 C18 CONECT 2H18 1 C18 CONECT 1H18 1 C18 CONECT H19 1 C19 CONECT 1H1O 1 O1 CONECT H2 1 O2 CONECT 3H20 1 C20 CONECT 2H20 1 C20 CONECT 1H20 1 C20 CONECT 2H21 1 C21 CONECT 1H21 1 C21 CONECT 2H22 1 C22 CONECT 1H22 1 C22 CONECT 3H24 1 C24 CONECT 2H24 1 C24 CONECT 1H24 1 C24 CONECT HO4 1 O4 END HET DXC 68 HETSYN DXC DEOXYCHOLIC ACID HETNAM DXC (3ALPHA,5ALPHA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC HETNAM 2 DXC ACID FORMUL DXC C24 H40 O4 RESIDUE DXD 26 CONECT P 4 O5* O1P O3P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* C6* H4* CONECT C1* 4 O6* C2* C6* H1* CONECT C6* 4 C4* C1* 1H6* 2H6* CONECT O6* 2 C1* H7* CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H3T CONECT O3P 2 P 3HOP CONECT H7* 1 O6* CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* 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 41H4 2H4 3H4 O2 CONECT O2 2 C4 C3 CONECT C3 4 O2 1H3 2H3 C2 CONECT C2 4 C3 1H2 2H2 O1 CONECT O1 2 C2 C1 CONECT C1 4 O1 1H1 2H1 3H1 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 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 1H2 CONECT O2 2 C2 1HO2 CONECT C3 4 C2 O3 C4 1H3 CONECT O3 2 C3 1HO3 CONECT C4 4 C3 C5 1H4 2H4 CONECT O5 2 C5 1HO5 CONECT C5 4 C4 O5 C6 1H5 CONECT C6 3 C5 O6A O6B CONECT O6A 1 C6 CONECT O6B 1 C6 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 1HO3 1 O3 CONECT 1HO2 1 O2 CONECT 1H2 1 C2 CONECT 1HO5 1 O5 CONECT 1H5 1 C5 END HET DXG 21 HETNAM DXG 4-DEOXYGLUCARATE FORMUL DXG C6 H8 O7 2- RESIDUE DXN 26 CONECT P 4 O5* O1P O3P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* C6* H4* CONECT C1* 4 O6* C2* C6* H1* CONECT C6* 4 C4* C1* 1H6* 2H6* CONECT O6* 2 C1* H7* CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H3T CONECT O3P 2 P 3HOP CONECT H7* 1 O6* CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* 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 1HC1 2HC1 3HC1 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 2HOP CONECT O1P 2 P 1HOP CONECT O3P 1 P CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 3HC1 1 C1 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 1HOP 1 O1P CONECT 2HOP 1 O2P END HET DXP 24 HETNAM DXP 1-DEOXY-D-XYLULOSE-5-PHOSPHATE FORMUL DXP C5 H11 O7 P1 RESIDUE DXX 14 CONECT C1 3 O1 OXT CA CONECT O1 2 C1 1H CONECT OXT 1 C1 CONECT CA 4 C1 HA CB C CONECT CB 4 CA 1HB 2HB 3HB CONECT C 3 CA O O2 CONECT O 1 C CONECT O2 2 C HO2 CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 3HB 1 CB CONECT 1H 1 O1 CONECT HO2 1 O2 END HET DXX 14 HETNAM DXX METHYLMALONIC ACID FORMUL DXX C4 H6 O4 RESIDUE DYB 26 CONECT BD 3 OE1 OE3 OE2 CONECT OE1 2 BD CZ1 CONECT OE2 2 BD CZ2 CONECT CZ2 4 OE2 CZ3 2HZ2 3HZ2 CONECT OE3 2 BD CZ3 CONECT CZ3 4 CZ2 OE3 2HZ3 3HZ3 CONECT CZ1 4 OE1 CH 2HZ1 3HZ1 CONECT CH 4 CZ1 CQ 2HH 3HH CONECT CQ 4 CH CI 2HQ 3HQ CONECT CI 4 CQ NK 2HI 3HI CONECT NK 4 CI 1HK 2HK 3HK CONECT 1HK 1 NK CONECT 2HK 1 NK CONECT 3HK 1 NK CONECT 2HI 1 CI CONECT 3HI 1 CI CONECT 2HQ 1 CQ CONECT 3HQ 1 CQ CONECT 2HH 1 CH CONECT 3HH 1 CH CONECT 2HZ1 1 CZ1 CONECT 3HZ1 1 CZ1 CONECT 2HZ3 1 CZ3 CONECT 3HZ3 1 CZ3 CONECT 2HZ2 1 CZ2 CONECT 3HZ2 1 CZ2 END HET DYB 26 HETNAM DYB 4-(1,3,2-DIOXABOROLAN-2-YLOXY)BUTAN-1-AMINIUM FORMUL DYB C6 H15 N1 O3 B1 RESIDUE DYG 38 CONECT N 3 CA1 1HN 2HN CONECT OD2 2 HD2 CG1 CONECT OD1 1 CG1 CONECT CG1 3 OD2 OD1 CB1 CONECT CB1 4 CG1 1HB1 2HB1 CA1 CONECT CA1 4 N CB1 HA1 C1 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 CA2 O2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 1HA3 2HA3 C CONECT CB2 3 CA2 HB2 CG2 CONECT CG2 3 CB2 CD2 CD1 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 H1 CE2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 HE2 CZ CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HOH CONECT C 3 CA3 H O CONECT O 1 C CONECT HD2 1 OD2 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT HA1 1 CA1 CONECT 1HN 1 N CONECT 2HN 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 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT H 1 C END HET DYG 38 HETSYN DYG CHROMOPHORE (ASP-TYR-GLY) HETNAM DYG (3S)-3-AMINO-3-[(4Z)-4-(4-HYDROXYBENZYLIDENE)-5-OXO-1- HETNAM 2 DYG (2-OXOETHYL)-4,5-DIHYDRO-1H-IMIDAZOL-2-YL]PROPANOIC HETNAM 3 DYG ACID FORMUL DYG C15 H15 N3 O5 RESIDUE DYM 37 CONECT C1 3 O1A O1B C2 CONECT C2 3 C1 C3 O6 CONECT C3 3 C2 H3 C4 CONECT C4 4 C3 H4 O4 C5 CONECT C5 4 C4 H5 N5 C6 CONECT C6 4 C5 H6 O6 O7 CONECT C7 4 O7 1H7 2H7 C8 CONECT C8 4 C7 H8 O8 C9 CONECT C9 4 C8 1H9 2H9 O9 CONECT C10 3 N5 O10 C11 CONECT C11 4 C10 1H11 2H11 3H11 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 H1A 1 O1A CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 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- HETNAM 2 DYM HYDROXY-4H-PYRAN-2-CARBOXYLIC ACID FORMUL DYM C11 H17 N1 O8 RESIDUE DZ8 51 CONECT C96 4 C94 1H96 2H96 3H96 CONECT C94 4 C96 N94 C95 H94 CONECT C95 4 C94 1H95 2H95 3H95 CONECT N94 3 C94 C93 HN94 CONECT C93 4 N94 C92 1H93 2H93 CONECT C92 4 C93 C91 1H92 2H92 CONECT C91 4 C92 N9 1H91 2H91 CONECT N9 3 C91 C8 C4 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 F2 CONECT F2 1 C2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 1HN6 2HN6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 C81 CONECT C81 4 C8 C1' 1H81 2H81 CONECT C1' 3 C81 C2' C6' CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' C4' O3' CONECT O3' 2 C5' C7' CONECT C7' 4 O3' O1' 1H7' 2H7' 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 1H96 1 C96 CONECT 2H96 1 C96 CONECT 3H96 1 C96 CONECT H94 1 C94 CONECT 1H95 1 C95 CONECT 2H95 1 C95 CONECT 3H95 1 C95 CONECT HN94 1 N94 CONECT 1H93 1 C93 CONECT 2H93 1 C93 CONECT 1H92 1 C92 CONECT 2H92 1 C92 CONECT 1H91 1 C91 CONECT 2H91 1 C91 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT 1H81 1 C81 CONECT 2H81 1 C81 CONECT H6' 1 C6' CONECT 1H7' 1 C7' CONECT 2H7' 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 N6 O2 F1 I1 RESIDUE DZF 52 CONECT N1 3 C2 C8A HN1 CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 1HN2 2HN2 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 1H9 2H9 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 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD 2HOE CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT HN1 1 N1 CONECT 1HN2 1 NA2 CONECT 2HN2 1 NA2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 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 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 2HOE 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 1H6C 2H6C 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 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT H5 1 C5 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 H19 1 C19 CONECT H23 1 C23 CONECT H20 1 C20 CONECT H25 1 C25 CONECT H29 1 C29 CONECT H33 1 C33 CONECT H30 1 C30 CONECT H34 1 O34 CONECT H32 1 C32 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 CL C14 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 1H17 2H17 CONECT C18 3 C17 N2 O1 CONECT C20 4 N2 1H20 2H20 3H20 CONECT N2 3 C6 C18 C20 CONECT O1 1 C18 CONECT CL 1 C9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H11 1 C11 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H14 1 C14 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 END HET DZP 33 HETNAM DZP 7-CHLORO-1-METHYL-5-PHENYL-1,3-DIHYDRO-2H-1,4- HETNAM 2 DZP BENZODIAZEPIN-2-ONE FORMUL DZP C16 H13 N2 O1 CL1 RESIDUE DZZ 14 CONECT O4 2 HO4 P1 CONECT P1 4 O4 S1 O2 O1 CONECT S1 1 P1 CONECT O2 2 P1 C1 CONECT C1 4 O2 1H1 2H1 3H1 CONECT O1 2 P1 C2 CONECT C2 4 O1 1H2 2H2 3H2 CONECT HO4 1 O4 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 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 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 1H2* 2H2* 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 H6 C10 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 C8A O7 H7 CONECT O7 2 C7 HO7 CONECT C8A 4 C7 C9 O8 H8A CONECT O8 2 C8A HO8 CONECT C9 4 C8A C10 O9 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 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H2 1 C2 CONECT H6 1 N6 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 HETNAM 2 E HYDROBENZO[A]PYREN-10-YL])-2'-DEOXY-ADENOSINE-5'- HETNAM 3 E MONOPHOSPHATE FORMUL E C30 H28 N5 O9 P1 RESIDUE E04 62 CONECT O26 1 C20 CONECT C20 3 O26 O19 C21 CONECT C21 4 C20 C25 C24 C22 CONECT C25 4 C21 1H25 2H25 3H25 CONECT C24 4 C21 1H24 2H24 3H24 CONECT C22 4 C21 1H22 2H22 C23 CONECT C23 4 C22 C17 1H23 2H23 CONECT C17 4 C23 C16 C13 O19 CONECT O19 2 C20 C17 CONECT C13 4 C17 C12 C18 C14 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C14 4 C13 C8 H14 C15 CONECT C15 4 C14 1H15 2H15 C16 CONECT C16 4 C17 C15 1H16 2H16 CONECT C8 4 C14 C7 H8 C9 CONECT C9 4 C8 C10 H9 C11 CONECT C11 4 C9 1H11 2H11 C12 CONECT C12 4 C13 C11 1H12 2H12 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 N28 O29 CONECT O29 1 C27 CONECT N28 3 C27 1H28 2H28 CONECT C4 3 C3 C5 H4 CONECT C5 3 C10 C4 C6 CONECT C6 4 C5 1H6 2H6 C7 CONECT C7 4 C8 C6 1H7 2H7 CONECT 1H28 1 N28 CONECT 2H28 1 N28 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 END HET E04 62 HETNAM E04 3-CARBOXAMIDO-1,3,5(10)-ESTRATRIEN-17(R)-SPIRO-2'(5', HETNAM 2 E04 5'-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 1H5 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 1H11 2H11 CONECT C12 4 N1 C11 1H12 2H12 CONECT C17 3 C3 C18 C20 CONECT C18 3 C17 N19 C25 CONECT N19 3 C4 C18 C31 CONECT C20 4 C17 O21 1H20 2H20 CONECT O21 2 C20 H21 CONECT C25 4 C18 C26 1H25 2H25 CONECT C26 4 C25 C7 1H26 2H26 CONECT C7 4 C26 O1 1H7 2H7 CONECT C31 4 N19 1H31 2H31 3H31 CONECT O1 2 C7 HO1 CONECT HO1 1 O1 CONECT 1H5 1 C5 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H21 1 O21 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 END HET E09 39 HETNAM E09 3-HYDROXYMETHYL-5-AZIRIDINYL-1METHYL-2-[1H-INDOLE-4,7- HETNAM 2 E09 DIONE]-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 1H9C 2H9C CONECT C10 4 C4 C13 N17 H10 CONECT C13 4 C10 C14 1H13 2H13 CONECT C14 4 C9 C13 1H14 2H14 CONECT N17 3 C10 C24 H17 CONECT C24 4 N17 C63 1H24 2H24 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 1H36 2H36 CONECT C37 4 C32 C38 N40 H37 CONECT C38 4 C37 C39 1H38 2H38 CONECT C39 4 C36 C38 1H39 2H39 CONECT N40 3 C37 C41 H40 CONECT C41 4 N40 C70 1H41 2H41 CONECT C63 4 C24 C64 1H63 2H63 CONECT C64 4 C63 C65 1H64 2H64 CONECT C65 4 C64 C66 1H65 2H65 CONECT C66 4 C65 C67 1H66 2H66 CONECT C67 4 C66 C68 1H67 2H67 CONECT C68 4 C67 C69 1H68 2H68 CONECT C69 4 C68 C70 1H69 2H69 CONECT C70 4 C41 C69 1H70 2H70 CONECT H2 1 N2 CONECT H6 1 C6 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT H5 1 C5 CONECT H10 1 C10 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H17 1 N17 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H63 1 C63 CONECT 2H63 1 C63 CONECT H30 1 N30 CONECT H34 1 C34 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT H33 1 C33 CONECT H37 1 C37 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT H40 1 N40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H70 1 C70 CONECT 2H70 1 C70 CONECT 1H64 1 C64 CONECT 2H64 1 C64 CONECT 1H65 1 C65 CONECT 2H65 1 C65 CONECT 1H66 1 C66 CONECT 2H66 1 C66 CONECT 1H67 1 C67 CONECT 2H67 1 C67 CONECT 1H68 1 C68 CONECT 2H68 1 C68 CONECT 1H69 1 C69 CONECT 2H69 1 C69 END HET E10 76 HETNAM E10 (S,S)-(-)-N,N'-DI-5'-[5',6',7',8'-TETRAHYDRO- 2'(1'H)- HETNAM 2 E10 QUINOLYNYL]-1,10-DIAMINODECANE DIHYDROCHLORIDE FORMUL E10 C28 H42 N4 O2 RESIDUE E12 82 CONECT C1 3 N2 C6 O7 CONECT N2 3 C1 C3 H2 CONECT O7 1 C1 CONECT C4 3 C5 C10 C3 CONECT C5 3 C4 C6 H5 CONECT C14 41H14 2H14 C9 C13 CONECT N17 3 C24 H17 C10 CONECT C24 4 N17 C63 1H24 2H24 CONECT C6 3 C1 C5 H6 CONECT C9 4 C14 1H9C 2H9C C3 CONECT C10 4 C4 N17 C13 H10 CONECT C13 4 C14 C10 1H13 2H13 CONECT C63 4 C24 C64 1H63 2H63 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 1H36 2H36 CONECT C37 4 C32 C38 N40 H37 CONECT C38 4 C37 C39 1H38 2H38 CONECT C39 4 C36 C38 1H39 2H39 CONECT N40 3 C37 C41 H40 CONECT C41 4 N40 C72 1H41 2H41 CONECT C64 4 C63 C65 1H64 2H64 CONECT C65 4 C64 C66 1H65 2H65 CONECT C66 4 C65 C67 1H66 2H66 CONECT C67 4 C66 C68 1H67 2H67 CONECT C68 4 C67 C69 1H68 2H68 CONECT C69 4 C68 C70 1H69 2H69 CONECT C70 4 C69 C71 1H70 2H70 CONECT C71 4 C70 C72 1H71 2H71 CONECT C72 4 C41 C71 1H72 2H72 CONECT H2 1 N2 CONECT H6 1 C6 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT H5 1 C5 CONECT H10 1 C10 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H17 1 N17 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H63 1 C63 CONECT 2H63 1 C63 CONECT H30 1 N30 CONECT H34 1 C34 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT H33 1 C33 CONECT H37 1 C37 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT H40 1 N40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H72 1 C72 CONECT 2H72 1 C72 CONECT 1H64 1 C64 CONECT 2H64 1 C64 CONECT 1H65 1 C65 CONECT 2H65 1 C65 CONECT 1H66 1 C66 CONECT 2H66 1 C66 CONECT 1H67 1 C67 CONECT 2H67 1 C67 CONECT 1H68 1 C68 CONECT 2H68 1 C68 CONECT 1H69 1 C69 CONECT 2H69 1 C69 CONECT 1H70 1 C70 CONECT 2H70 1 C70 CONECT 1H71 1 C71 CONECT 2H71 1 C71 END HET E12 82 HETNAM E12 (S,S)-(-)-N,N'-DI-5'-[5',6',7',8'-TETRAHYDRO- 2'(1'H)- HETNAM 2 E12 QUINOLYNYL]-1,12-DIAMINODODECANE DIHYDROCHLORIDE FORMUL E12 C30 H46 N4 O2 RESIDUE E1H 8 CONECT N1 21HN1 CA1 CONECT CA1 3 N1 2HA1 CB1 CONECT CB1 4 CA1 1HB1 2HB1 3HB1 CONECT 1HN1 1 N1 CONECT 2HA1 1 CA1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 3HB1 1 CB1 END HET E1H 8 HETNAM E1H ETHANIMINE FORMUL E1H C2 H5 N1 RESIDUE E1P 28 CONECT C3 4 C2 N1 1H3C 2H3C CONECT C2 4 C3 C1 1H2C 2H2C CONECT C1 4 C2 C5 1H1C 2H1C CONECT C5 4 C1 C4 1H5C 2H5C CONECT C4 4 C5 N1 1H4C 2H4C 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 1H8C 2H8C CONECT C9 4 C8 1H9C 2H9C 3H9C CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 3H9C 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 O5* O1P O3P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT N9 3 C1* C8 C4 CONECT C4 3 N9 C5 N3 CONECT N3 3 C4 HN3 C2 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C2 C6 C10 CONECT C10 4 N1 1H10 2H10 C11 CONECT C11 4 C10 1H11 2H11 3H11 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 C3* 1H2* 2H2* C1* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* H3T CONECT O3P 2 P 3HOP CONECT H3T 1 O3* CONECT H1 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT H8 1 C8 CONECT HN3 1 N3 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 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- HETNAM 2 E1X TETRAHYDRO-PURIN-9-YL)-3-HYDROXY-TETRAHYDRO-FURAN-2- HETNAM 3 E1X YLMETHYL]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 1H9 2H9 CONECT C10 4 C8 C11 1H10 2H10 CONECT C11 4 C10 C12 C16 H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 N14 1H13 2H13 CONECT N14 3 C13 C15 C17 CONECT C15 4 N14 C16 1H15 2H15 CONECT C16 4 C11 C15 1H16 2H16 CONECT C17 4 N14 C18 1H17 2H17 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 1H26 2H26 3H26 CONECT O27 2 C2 C28 CONECT C28 4 O27 1H28 2H28 3H28 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 END HET E20 57 HETSYN E20 E2020 HETNAM E20 1-BENZYL-4-[(5,6-DIMETHOXY-1-INDANON-2-YL)METHYL] HETNAM 2 E20 PIPERIDINE 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 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 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 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 3 C13 C16 O19 CONECT C18 4 C13 1H18 2H18 3H18 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 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 1H3C 2H3C CONECT C4 4 C3 C5 1H4C 2H4C CONECT C5 4 C4 C6 C7 C10 CONECT C6 4 C5 1H6C 2H6C 3H6C 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 1H9C 2H9C CONECT C10 4 C5 C9 C12 H10 CONECT C12 4 C2 C10 C14 H12 CONECT C14 4 C12 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 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 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT H12 1 C12 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 3H6C 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H1 1 O1 CONECT H8 1 C8 CONECT HA 1 O2 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 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 C12 H1 S11 C2 CONECT C2 4 C1 O3 H2 C19 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 C9 O8 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 C18 C13 CONECT C13 3 C12 H13 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 O16 C17 CONECT O16 2 C15 H16 CONECT C17 3 C15 H17 C18 CONECT C18 3 C12 C17 H18 CONECT C19 3 C2 C24 C20 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 1H26 2H26 C27 CONECT C27 4 C26 1H27 2H27 N28 CONECT N28 3 C27 C33 C29 CONECT C29 4 N28 C30 1H29 2H29 CONECT C30 4 C29 C31 1H30 2H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 N28 C32 1H33 2H33 CONECT H16 1 O16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H1 1 C1 CONECT H9 1 C9 CONECT HO8 1 O8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H24 1 C24 CONECT H23 1 C23 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT H21 1 C21 CONECT H20 1 C20 END HET E4D 62 HETSYN E4D COMPOUND 4-D HETNAM E4D (2S,3R)-2-(4-(2-(PIPERIDIN-1-YL)ETHOXY)PHENYL)-2,3- HETNAM 2 E4D DIHYDRO-3-(4-HYDROXYPHENYL)BENZO[B][1,4]OXATHIIN-6-OL FORMUL E4D C27 H29 N1 O4 S1 RESIDUE E4H 49 CONECT CAD 4 CAR 1HAD 2HAD 3HAD CONECT CAR 4 CAD CAT CAL HAR CONECT CAL 4 CAR CAQ 1HAL 2HAL CONECT CAQ 4 CAL CAC CAN HAQ CONECT CAC 4 CAQ 1HAC 2HAC 3HAC CONECT CAN 3 CAQ CAI OAF 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 1HAB 2HAB 3HAB CONECT CAU 4 CAP CAK OAM HAU CONECT CAK 4 CAU CAA 1HAK 2HAK CONECT CAA 4 CAK 1HAA 2HAA 3HAA CONECT OAM 2 CAU CAO CONECT CAO 3 OAM CAS OAG CONECT OAG 1 CAO CONECT CAS 4 CAO CAE CAT HAS CONECT CAE 4 CAS 1HAE 2HAE 3HAE CONECT CAT 4 CAR CAS OAH HAT CONECT OAH 2 CAT HOAH CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 3HAD 1 CAD CONECT HAR 1 CAR CONECT 1HAL 1 CAL CONECT 2HAL 1 CAL CONECT HAQ 1 CAQ CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 3HAC 1 CAC CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAP 1 CAP CONECT 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT 3HAB 1 CAB CONECT HAU 1 CAU CONECT 1HAK 1 CAK CONECT 2HAK 1 CAK CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 3HAA 1 CAA CONECT HAS 1 CAS CONECT 1HAE 1 CAE CONECT 2HAE 1 CAE CONECT 3HAE 1 CAE CONECT HAT 1 CAT CONECT HOAH 1 OAH END HET E4H 49 HETSYN E4H 10-DEOXYMETHYNOLIDE HETNAM E4H (3R,4S,5S,7R,9E,11R,12R)-12-ETHYL-4-HYDROXY-3,5,7,11- HETNAM 2 E4H TETRAMETHYLOXACYCLODODEC-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 1H11 2H11 CONECT C12 4 C11 1H12 2H12 3H12 CONECT C21 4 N C22 1H21 2H21 CONECT C22 4 C21 1H22 2H22 3H22 CONECT C31 4 N C32 1H31 2H31 CONECT C32 4 C31 1H32 2H32 3H32 CONECT C41 4 N C42 1H41 2H41 CONECT C42 4 C41 1H42 2H42 3H42 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 END HET E4N 29 HETNAM E4N TETRAETHYLAMMONIUM ION FORMUL E4N C8 H20 N1 1+ RESIDUE E4P 21 CONECT C1 3 C2 O1 H1 CONECT O1 1 C1 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 1H4 2H4 CONECT O4 2 C4 P CONECT P 4 O4 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P END HET E4P 21 HETNAM E4P ERYTHOSE-4-PHOSPHATE FORMUL E4P C4 H9 O7 P1 RESIDUE E64 55 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 HO3 CONECT C4 3 C3 N1 O4 CONECT O4 1 C4 CONECT N1 3 C4 C6 HN1 CONECT C6 4 N1 C7 C11 H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 1H9 2H9 3H9 CONECT C10 4 C8 1H10 2H10 3H10 CONECT C11 3 C6 N2 O5 CONECT O5 1 C11 CONECT N2 3 C11 C12 HN2 CONECT C12 4 N2 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 N3 1H15 2H15 CONECT N3 3 C15 C16 HN3 CONECT C16 3 N3 N4 N5 CONECT N4 3 C16 1HN4 2HN4 CONECT N5 3 C16 1HN5 2HN5 CONECT HO2 1 O2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT HN3 1 N3 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT 1HN5 1 N5 CONECT 2HN5 1 N5 END HET E64 55 HETNAM E64 N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO- HETNAM 2 E64 BUTYL]-GUANIDINE FORMUL E64 C15 H30 N5 O5 1+ RESIDUE E6C 50 CONECT O1 2 C3 HO1 CONECT C2 4 C3 C16 1H2 2H2 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 N10 O9 CONECT O9 1 C8 CONECT N10 3 C8 C11 HN1 CONECT C11 4 N10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C13 1H15 2H15 3H15 CONECT C16 3 C2 O18 O17 CONECT O17 1 C16 CONECT O18 2 C16 HO8 CONECT C19 4 C7 C20 1H19 2H19 CONECT C20 4 C19 C21 C22 H20 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C22 4 C20 1H22 2H22 3H22 CONECT HO1 1 O1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT HN1 1 N10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT HO8 1 O18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 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 H2 C1 CONECT C3 3 C2 C4 C7 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 1H25 2H25 CONECT N10 2 C9 C4 CONECT C4 3 C3 N10 C5 CONECT C5 3 C4 C6 C14 CONECT C14 4 C5 1H14 2H14 C15 CONECT C15 4 C14 1H15 2H15 C16 CONECT C16 3 C15 C17 C21 CONECT C21 3 C16 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 O22 CONECT O22 2 C19 C23 CONECT C23 4 O22 1H23 2H23 3H23 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 1H25 1 N25 CONECT 2H25 1 N25 CONECT H2 1 C2 CONECT H11 1 N11 CONECT H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HN8 1 N8 END HET E89 42 HETNAM E89 6-AMINO-4-[2-(4-METHOXYPHENYL)ETHYL]-1,7-DIHYDRO-8H- HETNAM 2 E89 IMIDAZO[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 H2C 1 N2C CONECT H6C 1 C6C CONECT H7C 1 C7C CONECT H8C 1 C8C CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT H5D 1 C5D CONECT HOD 1 OD END HET E96 50 HETNAM E96 4-{[4-HYDROXY-PHENYL]-1H-BENZIMIDAZOLE-5-YL}- HETNAM 2 E96 BENZIMIDAZOLE-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 1H32 2H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C33 N35 1H34 2H34 CONECT N35 3 C34 C43 C44 CONECT O36 2 C22 C37 CONECT C37 4 O36 C38 1H37 2H37 CONECT C38 4 C37 C39 1H38 2H38 CONECT C39 4 C38 N40 1H39 2H39 CONECT N40 3 C39 C41 C42 CONECT C41 4 N40 1H41 2H41 3H41 CONECT C42 4 N40 1H42 2H42 3H42 CONECT C43 4 N35 1H43 2H43 3H43 CONECT C44 4 N35 1H44 2H44 3H44 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 3H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H18 1 N18 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 H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 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]- HETNAM 3 E97 DIMETHYL-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 N9 N3 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 C2 C10 CONECT C10 3 C11 N1 H10 CONECT C2 3 N3 N1 H2 CONECT HN9 1 N9 CONECT H8 1 C8 CONECT H2 1 C2 CONECT H10 1 C10 CONECT H11 1 C11 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 1H1 2H1 CONECT C2 4 C1 N3 1H2 2H2 CONECT N3 3 C2 1HN3 2HN3 CONECT O3P 2 P1 H3P CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H5P 1 O5P CONECT H1P 1 O1P CONECT H3P 1 O3P END HET EA2 21 HETNAM EA2 AMINOETHANOLPYROPHOSPHATE FORMUL EA2 C2 H9 N1 O7 P2 RESIDUE EA5 46 CONECT P 4 OP4 OP3 OP2 OP1 CONECT OP1 2 P HOP1 CONECT OP2 2 P HOP2 CONECT OP3 1 P CONECT OP4 2 P C5A CONECT C5A 4 OP4 C5 1H5A 2H5A CONECT C5 3 C5A C4 C6 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 1H2A 2H2A 3H2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C5 C3 C4A CONECT C4A 4 C4 N4A 1H4A 2H4A CONECT N4A 3 C4A C HN4A CONECT N4 3 CA 1HN4 2HN4 CONECT CA 4 N4 CB C HA CONECT C 4 N4A CA 1H 2H CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT HOP1 1 OP1 CONECT HOP2 1 OP2 CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT H6 1 C6 CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT HO3 1 O3 CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT HN4A 1 N4A CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT HA 1 CA CONECT 1H 1 C CONECT 2H 1 C CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT HOE2 1 OE2 END HET EA5 46 HETNAM EA5 (4S)-4-AMINO-5-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY) HETNAM 2 EA5 METHYL]PYRIDIN-4-YL}METHYL)AMINO]PENTANOIC ACID FORMUL EA5 C13 H22 N3 O7 P1 RESIDUE EAA 31 CONECT C1 3 C2 C6 O2 CONECT O2 2 C1 C12 CONECT C2 3 C1 C3 CL1 CONECT CL1 1 C2 CONECT C3 3 C2 C4 CL2 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 C8 O1 CONECT O1 1 C7 CONECT C8 3 C7 C9 C11 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 1H10 2H10 3H10 CONECT C11 3 C8 1H11 2H11 CONECT C12 4 O2 C13 1H12 2H12 CONECT C13 3 C12 O OXT CONECT O 1 C13 CONECT OXT 2 C13 HXT CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT HXT 1 OXT END HET EAA 31 HETNAM EAA ETHACRYNIC ACID FORMUL EAA C13 H12 O4 CL2 RESIDUE EAB 35 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB 2HA 3HA CONECT CB 3 CA CG1 CG2 CONECT CG2 3 CB HG2 CD2 CONECT CD2 3 CG2 HD2 CE CONECT CE 3 CD2 CD1 HE CONECT CD1 3 CE NG CG1 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 CM CJ1 CONECT CJ1 3 CI CK1 HJ1 CONECT CM 4 CK1 C 3HM 2HM CONECT C 3 CM OXT O CONECT O 1 C CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT 3HM 1 CM CONECT 2HM 1 CM CONECT HL 1 CL CONECT HK2 1 CK2 CONECT HJ2 1 CJ2 CONECT HG1 1 CG1 CONECT HG2 1 CG2 CONECT HD2 1 CD2 CONECT HE 1 CE CONECT 2HA 1 CA CONECT 3HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT HJ1 1 CJ1 END HET EAB 35 HETNAM EAB (3-{(E)-[3-(AMINOMETHYL)PHENYL]DIAZENYL}PHENYL)ACETIC HETNAM 2 EAB ACID FORMUL EAB C15 H15 N3 O2 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 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 N2 C7 1H8C 2H8C CONECT C9 3 O4 O5 C5 CONECT C10 4 C2 1H10 2H10 3H10 CONECT C14 4 C4 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 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 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET EAL 49 HETSYN EAL ENALAPRILAT INHIBITOR HETNAM EAL 1-((2S)-2-{[(1S)-1-CARBOXY-3-PHENYLPROPYL]AMINO} HETNAM 2 EAL PROPANOYL)-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 1H1 CONECT C2 3 C1 N3 1H2 CONECT N3 3 C2 1HN3 2HN3 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT 1H1 1 C1 CONECT 1H2 1 C2 CONECT 1HN3 1 N3 CONECT 2HN3 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 O1 H1 C10 C2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 O2 C2 C4 H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 3 C4 C10 C6 CONECT C6 3 C5 H6 C7 CONECT C7 3 C6 H7 C8 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 1H9 2H9 C11 CONECT C10 3 C1 C5 C19 CONECT C11 4 C9 1H11 2H11 C12 CONECT C12 4 C11 1H12 2H12 C13 CONECT C13 4 C12 C18 C14 C17 CONECT C14 4 C8 C13 H14 C15 CONECT C15 4 C14 1H15 2H15 C16 CONECT C16 4 C15 1H16 2H16 C17 CONECT C17 4 C13 C16 H17 C20 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C19 3 C10 1H19 2H19 CONECT C20 4 C17 H20 C22 C21 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C22 3 C20 H22 C23 CONECT C23 3 C22 H23 C24 CONECT C24 3 C23 H24 C25 CONECT C25 3 C24 H25 C27 CONECT C27 4 C25 O3 C26 C28 CONECT O1 2 C1 HO1 CONECT C26 4 C27 1H26 2H26 C31 CONECT C28 4 C27 1H28 2H28 C30 CONECT O3 2 C27 HO3 CONECT C30 4 C28 1H30 2H30 3H30 CONECT C31 4 C26 1H31 2H31 3H31 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H6 1 C6 CONECT H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HO3 1 O3 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H3 1 C3 CONECT HO2 1 O2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 END HET EB1 79 HETSYN EB1 5-{2-[1-(6-ETHYL-6-HYDROXY-1-METHYL-OCTA-2,4-DIENYL)- HETSYN 2 EB1 7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4- HETSYN 3 EB1 METHYLENE-CYCLOHEXANE-1,3-DIOL; 22-24-DIENE-24A,26A, HETSYN 4 EB1 27A,TRIHOMO-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 1H6 2H6 CONECT O6 2 C6 HO6 CONECT C7 4 O1 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 O9 H9 CONECT C10 4 C9 O9 1H10 2H10 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO6 1 O6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 2H8 1 C8 CONECT H9 1 C9 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 1H7 2H7 CONECT C8 4 C4 1H8 2H8 3H8 CONECT C9 4 O1 C10 1H9 2H9 CONECT C10 4 C9 1H10 2H10 3H10 CONECT C11 4 O2 C12 1H11 2H11 CONECT C12 4 C11 1H12 2H12 3H12 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 END HET EBP 35 HETNAM EBP DIETHYL 4-METHYLBENZYLPHOSPHONATE FORMUL EBP C12 H19 O3 P1 RESIDUE EBS 51 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 3 C17 N20 H19 CONECT N20 2 C8 N19 CONECT C21 4 N16 C22 1H21 2H21 CONECT C22 4 C21 1H22 2H22 3H22 CONECT S23 4 C14 O49 O39 O48 CONECT C24 4 N7 C25 1H24 2H24 CONECT C25 4 C24 1H25 2H25 3H25 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 1H24 1 C24 CONECT 2H24 1 C24 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H19 1 N19 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT H47 1 O47 CONECT H39 1 O39 END HET EBS 51 HETNAM EBS 3-ETHYL-2-[(2Z)-2-(3-ETHYL-6-SULFO-1,3-BENZOTHIAZOL- HETNAM 2 EBS 2(3H)-YLIDENE)HYDRAZINO]-6-SULFO-3H-1,3-BENZOTHIAZOL- HETNAM 3 EBS 1-IUM FORMUL EBS C18 H19 N4 O6 S4 RESIDUE EBW 68 CONECT C1 3 C2 C5 O1 CONECT C2 4 C1 C6 2H2 1H2 CONECT C5 4 C1 C13 2H5 1H5 CONECT C6 4 C2 C7 2H6 1H6 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 2H13 1H13 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 3H20 2H20 1H20 CONECT C21 4 N1 3H21 2H21 1H21 CONECT C22 4 N1 C23 2H22 1H22 CONECT C23 3 C22 C29 H23 CONECT C24 4 N2 C27 2H24 1H24 CONECT C25 4 N2 3H25 2H25 1H25 CONECT C26 4 N2 3H26 2H26 1H26 CONECT C27 3 C24 C28 H27 CONECT C28 3 C27 2H28 1H28 CONECT C29 3 C23 2H29 1H29 CONECT O1 1 C1 CONECT 2H2 1 C2 CONECT 1H2 1 C2 CONECT 2H5 1 C5 CONECT 1H5 1 C5 CONECT 2H6 1 C6 CONECT 1H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT 2H13 1 C13 CONECT 1H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT 3H20 1 C20 CONECT 2H20 1 C20 CONECT 1H20 1 C20 CONECT 3H21 1 C21 CONECT 2H21 1 C21 CONECT 1H21 1 C21 CONECT 2H22 1 C22 CONECT 1H22 1 C22 CONECT H23 1 C23 CONECT 2H24 1 C24 CONECT 1H24 1 C24 CONECT 3H25 1 C25 CONECT 2H25 1 C25 CONECT 1H25 1 C25 CONECT 3H26 1 C26 CONECT 2H26 1 C26 CONECT 1H26 1 C26 CONECT H27 1 C27 CONECT 2H28 1 C28 CONECT 1H28 1 C28 CONECT 2H29 1 C29 CONECT 1H29 1 C29 END HET EBW 68 HETNAM EBW 4-(5-{4-[DIMETHYL(PROP-2-ENYL)AMMONIO]PHENYL}-3- HETNAM 2 EBW OXOPENTYL)-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 1H9C 2H9C 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 1H8C 2H8C 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 1H7C 2H7C 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 H16 1 C16 CONECT H19 1 O19 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H10 1 N10 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT H1 1 C1 CONECT H3 1 C3 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT H5 1 C5 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 1H7C 1 C7 CONECT 2H7C 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- HETNAM 2 ECA DIHYDROXYBENZAMIDE) FORMUL ECA C30 H27 N3 O9 RESIDUE ECG 31 CONECT C21 4 C24 C18 1H21 2H21 CONECT C24 4 C21 C26 N12 H24 CONECT C26 4 C24 C29 1H26 2H26 CONECT C29 4 C26 C8 O1 H29 CONECT O1 2 C29 HO1 CONECT C18 4 C21 C10 1H18 2H18 CONECT C10 4 C18 C8 N12 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 1H1 2H1 3H1 CONECT O7 1 C6 CONECT C14 4 N12 1H14 2H14 3H14 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H8 1 C8 CONECT H29 1 C29 CONECT HO1 1 O1 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H24 1 C24 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H10 1 C10 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 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- HETNAM 2 ECG CARBOXYLIC 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 1HC7 2HC7 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 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C13 C16 O17 H17 CONECT O17 2 C17 OH17 CONECT C18 4 C13 1H18 2H18 3H18 CONECT N19 2 C6 O19 CONECT O19 2 N19 C19 CONECT C19 4 O19 C20 1H19 2H19 CONECT C20 3 C19 O20 O21 CONECT O20 2 C20 H20 CONECT O21 1 C20 CONECT H20 1 O20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT HC4 1 C4 CONECT HO3 1 O3 CONECT HC2 1 C2 CONECT HC1 1 C1 CONECT HC9 1 C9 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT HC8 1 C8 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT OH17 1 O17 END HET ECO 51 HETNAM ECO ESTRADIOL-6 CARBOXYL-METHYL-OXIME FORMUL ECO C20 H25 N1 O5 RESIDUE ECT 97 CONECT C1 41H1 2H1 C2 O27 CONECT C2 4 C1 H2 C3 N22 CONECT C3 3 C2 C4 C19 CONECT C4 3 C3 O5 C8 CONECT O5 2 C4 C6 CONECT C6 4 O5 1H6 2H6 O7 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 1H18 2H18 3H18 CONECT C19 3 C3 C14 C20 CONECT C20 4 C19 H20 C21 S CONECT C21 4 C20 H21 N22 C44 CONECT N22 3 C2 C21 C40 CONECT S 2 C20 C23 CONECT C23 4 S 1H23 2H23 C24 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 H29 C30 CONECT C30 3 C29 O31 C33 CONECT O31 2 C30 C32 CONECT C32 4 O31 1H32 2H32 3H32 CONECT C33 3 C30 O34 C35 CONECT O34 2 C33 H34 CONECT C35 3 C33 H35 C36 CONECT C36 3 C28 C35 C37 CONECT C37 4 C36 1H37 2H37 C38 CONECT C38 4 C37 1H38 2H38 N39 CONECT N39 3 C24 C38 H39 CONECT C40 4 N22 O40 C41 H40 CONECT O40 2 C40 H42 CONECT C41 4 C40 H41 N42 C54 CONECT N42 3 C41 C43 C44 CONECT C43 4 N42 1H43 2H43 3H43 CONECT C44 4 C21 N42 H44 C45 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 1H49 2H49 3H49 CONECT C50 3 C47 C51 C52 CONECT C51 4 C50 1H51 2H51 3H51 CONECT C52 3 C50 H52 C53 CONECT C53 3 C45 C52 C54 CONECT C54 4 C41 C53 1H54 2H54 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 C10 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H29 1 C29 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT H34 1 O34 CONECT H35 1 C35 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT H39 1 N39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 O40 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 3H43 1 C43 CONECT H44 1 C44 CONECT H47 1 O47 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 3H49 1 C49 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 3H51 1 C51 CONECT H52 1 C52 CONECT 1H54 1 C54 CONECT 2H54 1 C54 END HET ECT 97 HETNAM ECT ECTEINASCIDIN 743 FORMUL ECT C39 H43 N3 O11 S1 RESIDUE EDA 38 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP 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* 1H2* 2H2* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* H3T CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3T 1 O3* CONECT H2 1 C2 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 END HET EDA 38 HETNAM EDA 3-[2-DEOXY-RIBOFURANOSYL]-3H-1,3,4,5A,8-PENTAAZA-AS- HETNAM 2 EDA INDACENE-5'-MONOPHOSPHATE FORMUL EDA C12 H14 N5 O6 P1 RESIDUE EDC 37 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 1H2* 2H2* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* *HO3 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 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 1H2* 1 C2* CONECT 2H2* 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 1H2 2H2 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 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 N50 H13 CONECT C14 4 C13 C15 O51 H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 3 C15 N17 O52 CONECT N17 3 C16 C18 H17 CONECT C18 4 N17 C19 1H18 2H18 CONECT C19 3 C18 N20 O53 CONECT N20 3 C19 C21 H20 CONECT C21 4 N20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 N24 1H23 2H23 CONECT N24 3 C23 C25 H24 CONECT C25 4 N24 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 3 C28 N54 N55 CONECT C30 3 N1 C31 O41 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 4 C31 N33 C34 H32 CONECT N33 3 C32 1H33 2H33 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 1H45 2H45 CONECT N46 3 C45 1H46 2H46 CONECT C47 3 C9 O48 O49 CONECT O48 1 C47 CONECT O49 2 C47 H49 CONECT N50 3 C13 1H50 2H50 CONECT O51 2 C14 H51 CONECT O52 1 C16 CONECT O53 1 C19 CONECT N54 2 C29 H54 CONECT N55 3 C29 1H55 2H55 CONECT H1 1 N1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT H42 1 O42 CONECT H5 1 N5 CONECT H6 1 C6 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H46 1 N46 CONECT 2H46 1 N46 CONECT H8 1 N8 CONECT H9 1 C9 CONECT H49 1 O49 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT 1H50 1 N50 CONECT 2H50 1 N50 CONECT H51 1 O51 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H17 1 N17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H20 1 N20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H24 1 N24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H54 1 N54 CONECT 1H55 1 N55 CONECT 2H55 1 N55 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT H32 1 C32 CONECT 1H33 1 N33 CONECT 2H33 1 N33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 O40 END HET EDE 114 HETNAM EDE EDEINE B FORMUL EDE C34 H59 N11 O10 RESIDUE EDO 10 CONECT C1 4 C2 O1 1H1 2H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 1H2 2H2 CONECT O2 2 C2 HO2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT HO1 1 O1 CONECT 1H2 1 C2 CONECT 2H2 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 1H7 2H7 3H7 CONECT C8 4 N2 1H8 2H8 3H8 CONECT C9 4 N2 C10 1H9 2H9 CONECT C10 4 C9 1H10 2H10 3H10 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT HO4 1 O4 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 1H04 2H04 CONECT N3 3 C4 C2 C6 CONECT C2 4 N3 C1 1H02 2H02 CONECT C1 3 C2 O18 O17 CONECT O18 1 C1 CONECT O17 2 C1 H17 CONECT C6 4 N3 C7 1H06 2H06 CONECT C7 4 C6 N8 1H07 2H07 CONECT N8 3 C7 C9 C11 CONECT C9 4 N8 C10 1H09 2H09 CONECT C10 3 C9 O16 O15 CONECT O16 2 C10 H16 CONECT O15 1 C10 CONECT C11 4 N8 C12 1H11 2H11 CONECT C12 3 C11 O13 O14 CONECT O13 1 C12 CONECT O14 2 C12 H14 CONECT H14 1 O14 CONECT H16 1 O16 CONECT H17 1 O17 CONECT H20 1 O20 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H09 1 C9 CONECT 2H09 1 C9 CONECT 1H07 1 C7 CONECT 2H07 1 C7 CONECT 1H06 1 C6 CONECT 2H06 1 C6 CONECT 1H02 1 C2 CONECT 2H02 1 C2 CONECT 1H04 1 C4 CONECT 2H04 1 C4 END HET EDT 36 HETNAM EDT {[-(BIS-CARBOXYMETHYL-AMINO)-ETHYL]-CARBOXYMETHYL- HETNAM 2 EDT AMINO}-ACETIC ACID FORMUL EDT C10 H16 N2 O8 RESIDUE EEB 78 CONECT UN1 3UC2 UC6 UC1* CONECT UC2 3UN1 UN3 UO2 CONECT UN3 3UC2 UC4 UHN3 CONECT UC4 3UN3 UC5 UO4 CONECT UC5 3UC4 UC6 UH5 CONECT UC6 3UN1 UC5 UH6 CONECT UO2 1UC2 CONECT UO4 1UC4 CONECT UC1* 4UN1 UC2* UO4* UH1* CONECT UC2* 4UC1* UC3* UO2* UH2* CONECT UO2* 2UC2* UHO2 CONECT UC3* 4UC2* UC4* UO3* UH3* CONECT UC4* 4UC3* UO4* UC5* UH4* CONECT UO4* 2UC1* UC4* CONECT UO3* 2UC3* UHO3 CONECT UC5* 4UC4* UO5* 1H5* 2H5* CONECT UO5* 2UC5* PA CONECT PA 4UO5* O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O1 CONECT O1B 1 PB CONECT O2B 2 PB 2HOB 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 1H6 2H6 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 1H8 2H8 3H8 CONECT N2 3 C2 C7 HN2 CONECT O1 2 PB C1 CONECT O3 2 C3 EC2 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT EC1 3EC2 EO1 EO2 CONECT EC2 4 O3 EC1 EC3 EH2 CONECT EC3 4EC2 EC4 1HE3 2HE3 CONECT EC4 4EC3 1HE4 2HE4 3HE4 CONECT EO1 1EC1 CONECT EO2 2EC1 EHO2 CONECT UHN3 1UN3 CONECT UH5 1UC5 CONECT UH6 1UC6 CONECT UH1* 1UC1* CONECT UH2* 1UC2* CONECT UHO2 1UO2* CONECT UH3* 1UC3* CONECT UHO3 1UO3* CONECT UH4* 1UC4* CONECT 1H5* 1UC5* CONECT 2H5* 1UC5* CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT HN2 1 N2 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT EH2 1EC2 CONECT 1HE3 1EC3 CONECT 2HE3 1EC3 CONECT 1HE4 1EC4 CONECT 2HE4 1EC4 CONECT 3HE4 1EC4 CONECT EHO2 1EO2 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 1H2 2H2 3H2 CONECT O1 1 C1 CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 1H3 2H3 CONECT C4 4 C3 1H4 2H4 3H4 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 END HET EEE 14 HETNAM EEE ETHYL ACETATE FORMUL EEE C4 H8 O2 RESIDUE EFC 21 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA SG 1HB 2HB CONECT SG 2 CB SD CONECT SD 2 SG C1 CONECT C1 4 SD C2 1H1 2H1 CONECT C2 4 C1 F2 1H2 2H2 CONECT F2 1 C2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HXT 1 OXT END HET EFC 21 HETNAM EFC S,S-(2-FLUOROETHYL)THIOCYSTEINE FORMUL EFC C5 H10 N1 O2 F1 S2 RESIDUE EFS 14 CONECT C12 4 C11 1H12 2H12 3H12 CONECT C11 4 C12 O2 1H11 2H11 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 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 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 3CL 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 1H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C10 C11 1H12 2H12 CONECT C13 4 F1 F2 F3 C7 CONECT C14 3 O1 O2 N CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN 1 N CONECT 1H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 END HET EFZ 30 HETSYN EFZ DMP-266 HETNAM EFZ (-)-6-CHLORO-4-CYCLOPROPYLETHYNYL-4-TRIFLUOROMETHYL-1, HETNAM 2 EFZ 4-DIHYDRO-2H-3,1-BENZOXAZIN-2-ONE FORMUL EFZ C14 H9 N1 O2 CL1 F3 RESIDUE EG1 50 CONECT S 4 C4 O1 O2 N1 CONECT O1 1 S CONECT O2 1 S CONECT N1 3 S 1HN1 2HN1 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 N2 O3 CONECT O3 1 C7 CONECT N2 3 C7 C8 HN2 CONECT C8 4 N2 C9 1H8 2H8 CONECT C9 4 C8 O4 1H9 2H9 CONECT O4 2 C9 C10 CONECT C10 4 O4 C11 1H10 2H10 CONECT C11 4 C10 O5 1H11 2H11 CONECT O5 2 C11 C12 CONECT C12 4 O5 C13 1H12 2H12 CONECT C13 4 C12 N3 1H13 2H13 CONECT N3 3 C13 C14 HN3 CONECT C14 3 N3 C15 O6 CONECT O6 1 C14 CONECT C15 4 C14 N4 1H15 2H15 CONECT N4 3 C15 1HN4 2HN4 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT HN3 1 N3 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 END HET EG1 50 HETNAM EG1 AMINOMETHYLENECARBONYLAMINODI(ETHYLOXY) HETNAM 2 EG1 ETHYLAMINOCARBONYLBENZENESULFONAMIDE FORMUL EG1 C15 H24 N4 O6 S1 RESIDUE EG2 43 CONECT S 4 C4 O1 O2 N1 CONECT O1 1 S CONECT O2 1 S CONECT N1 3 S 1HN1 2HN1 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 N2 O3 CONECT O3 1 C7 CONECT N2 3 C7 C8 HN2 CONECT C8 4 N2 C9 1H8 2H8 CONECT C9 4 C8 O4 1H9 2H9 CONECT O4 2 C9 C10 CONECT C10 4 O4 C11 1H10 2H10 CONECT C11 4 C10 O5 1H11 2H11 CONECT O5 2 C11 C12 CONECT C12 4 O5 C13 1H12 2H12 CONECT C13 4 C12 N3 1H13 2H13 CONECT N3 3 C13 1HN3 2HN3 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 END HET EG2 43 HETNAM EG2 AMINODI(ETHYLOXY)ETHYLAMINOCARBONYLBENZENESULFONAMIDE FORMUL EG2 C13 H21 N3 O5 S1 RESIDUE EG3 63 CONECT S 4 C4 O1 O2 N1 CONECT O1 1 S CONECT O2 1 S CONECT N1 3 S 1HN1 2HN1 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 N2 O3 CONECT O3 1 C7 CONECT N2 3 C7 C8 HN2 CONECT C8 4 N2 C9 1H8 2H8 CONECT C9 4 C8 O4 1H9 2H9 CONECT O4 2 C9 C10 CONECT C10 4 O4 C11 1H10 2H10 CONECT C11 4 C10 O5 1H11 2H11 CONECT O5 2 C11 C12 CONECT C12 4 O5 C13 1H12 2H12 CONECT C13 4 C12 N3 1H13 2H13 CONECT N3 3 C13 C14 HN3 CONECT C14 3 N3 C15 O6 CONECT O6 1 C14 CONECT C15 4 C14 N4 C16 H15 CONECT N4 3 C15 1HN4 2HN4 CONECT C16 4 C15 C17 1H16 2H16 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 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT HN3 1 N3 CONECT H15 1 C15 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT 1H16 1 C16 CONECT 2H16 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 HETNAM 2 EG3 BENZENESULFONAMIDEAMINOCARBONYLBENZENESULFONAMIDE FORMUL EG3 C22 H30 N4 O6 S1 RESIDUE EGC 100 CONECT O1 2 C2 H1 CONECT C2 4 O1 C3 1H2 2H2 CONECT C3 4 C2 O4 1H3 2H3 CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 1H5 2H5 CONECT C6 4 C5 O7 1H6 2H6 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 1H8 2H8 CONECT C9 4 C8 O10 1H9 2H9 CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 1H11 2H11 CONECT C12 4 C11 O13 1H12 2H12 CONECT C14 4 O13 C15 1H14 2H14 CONECT C15 4 C14 O16 1H15 2H15 CONECT C17 4 O16 C18 1H17 2H17 CONECT C18 4 C17 O19 1H18 2H18 CONECT C20 4 O19 C21 1H20 2H20 CONECT C21 4 C20 O22 1H21 2H21 CONECT C23 4 O22 C24 1H23 2H23 CONECT C24 4 C23 O25 1H24 2H24 CONECT C26 4 O25 C27 1H26 2H26 CONECT C27 4 C26 O28 1H27 2H27 CONECT C29 3 O28 C30 C34 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 1H36 2H36 3H36 CONECT C37 4 C35 1H37 2H37 3H37 CONECT C38 4 C35 C39 1H38 2H38 CONECT C39 4 C38 C40 C41 C42 CONECT C40 4 C39 1H40 2H40 3H40 CONECT C41 4 C39 1H41 2H41 3H41 CONECT C42 4 C39 1H42 2H42 3H42 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 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- HETNAM 2 EGC BUTYL)-PHENOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}- HETNAM 3 EGC ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL FORMUL EGC C32 H58 O10 RESIDUE EGD 15 CONECT CG 4 CD 1HG 2HG 3HG CONECT CD 4 CG NE 1HD 2HD CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH1 CONECT NH2 3 CZ 1HH2 2HH2 CONECT HH1 1 NH1 CONECT 1HH2 1 NH2 CONECT 2HH2 1 NH2 CONECT HNE 1 NE CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 3HG 1 CG END HET EGD 15 HETNAM EGD N-ETHYLGUANIDINE FORMUL EGD C3 H9 N3 RESIDUE EGL 10 CONECT C1 4 O1 C2 1H1 2H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 1H2 2H2 CONECT O2 2 C2 HO2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HO1 1 O1 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 1HC4 2HC4 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 1HC4 1 C4 CONECT 2HC4 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 1HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 1HD1 CONECT CD2 3 CG CE2 1HD2 CONECT CE1 3 CD1 CZ 1HE1 CONECT CE2 3 CD2 CZ 1HE2 CONECT CZ 3 CE1 CE2 1HZ CONECT N2 3 CA C5 1HN2 CONECT C1 4 CA CB1 O1 1H1 CONECT CB1 4 C1 N1 1HB1 2HB1 CONECT N1 3 CB1 C3 C2 CONECT O1 2 C1 1HO1 CONECT C3 4 N1 C4 1H3 2H3 CONECT C4 4 C3 C27 1H4 2H4 CONECT C2 3 N1 C6 O2 CONECT C6 4 C2 C7 1H6 2H6 CONECT O2 1 C2 CONECT C7 4 C6 N3 1H7 2H7 CONECT C5 3 N2 O3 C20 CONECT O3 1 C5 CONECT C10 3 C22 C26 1H10 CONECT C22 3 C10 C14 1H22 CONECT C14 3 C22 C18 C30 CONECT C18 3 C14 C32 C9 CONECT C32 3 C18 C26 1H32 CONECT C26 3 C10 C32 1H26 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 1H11 2H11 CONECT C23 4 C11 C15 1H23 2H23 CONECT C15 4 C23 C19 O5 1H15 CONECT C19 4 C15 C33 O8 1H19 CONECT C33 4 C19 C27 1H33 2H33 CONECT C27 4 C4 C11 C33 1H27 CONECT O5 2 C15 C8 CONECT C8 4 O5 O8 1H8 2H8 CONECT O8 2 C19 C8 CONECT C12 3 C24 C28 O10 CONECT C24 3 C12 C16 O9 CONECT C16 3 C24 C20 1H16 CONECT C20 3 C5 C16 C34 CONECT C34 3 C20 C28 1H34 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 1H31 2H31 3H31 CONECT C37 4 O9 1H37 2H37 3H37 CONECT C36 4 O10 C21 1H36 2H36 CONECT C13 3 C25 C29 1H13 CONECT C25 3 C13 C17 1H25 CONECT C17 3 C25 C21 1H17 CONECT C21 3 C36 C17 C35 CONECT C35 3 C21 C29 1H35 CONECT C29 3 C13 C35 1H29 CONECT 1H26 1 C26 CONECT 1H32 1 C32 CONECT 1H10 1 C10 CONECT 1H22 1 C22 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H27 1 C27 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H19 1 C19 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H15 1 C15 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1HE1 1 CE1 CONECT 1HZ 1 CZ CONECT 1HE2 1 CE2 CONECT 1HD2 1 CD2 CONECT 1HD1 1 CD1 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HA 1 CA CONECT 1HN2 1 N2 CONECT 1H34 1 C34 CONECT 1H16 1 C16 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H35 1 C35 CONECT 1H29 1 C29 CONECT 1H13 1 C13 CONECT 1H25 1 C25 CONECT 1H17 1 C17 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HO1 1 O1 CONECT 1H1 1 C1 END HET EH5 110 HETNAM EH5 N-(1-BENZYL-3-{[3-(1,3-DIOXO-1,3-DIHYDRO-ISOINDOL-2- HETNAM 2 EH5 YL)-PROPIONYL]-[2-(HEXAHYDRO-BENZO[1,3]DIOXOL-5-YL)- HETNAM 3 EH5 ETHYL]-AMINO}-2-HYDROXY-PROPYL)-4-BENZYLOXY-3,5- HETNAM 4 EH5 DIMETHOXY-BENZAMIDE 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 CAH OAM CONECT OAM 1 CAK CONECT CAH 3 CAK CAG CAI CONECT CAG 3 CAH CAC HAG CONECT CAI 3 CAH HAI CAJ CONECT CAJ 3 CAI HAJ CAD CONECT CAD 3 CAJ CAC CAE CONECT CAE 3 CAD CAF CBK CONECT CBK 4 CAE 1HBK 2HBK CBL CONECT CBL 4 CBK 1HBL 2HBL CBM CONECT CBM 4 CBL 1HBM 2HBM 3HBM 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 1HBI 2HBI CONECT CBH 4 CBI CBG 1HBH 2HBH CONECT CBG 4 CBH OBF 1HBG 2HBG CONECT OBF 2 CBG CAS CONECT CAS 3 OBF CAX CAT CONECT CAX 3 CAS CAW HAX CONECT CAT 3 CAS HAT CAU CONECT CAU 3 CAT HAU CAV CONECT CAV 3 CAU N CAW 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 1HA 2HA CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT HO 1 O CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HAX 1 CAX CONECT 1HBG 1 CBG CONECT 2HBG 1 CBG CONECT 1HBH 1 CBH CONECT 2HBH 1 CBH CONECT 1HBI 1 CBI CONECT 2HBI 1 CBI CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT 1HBK 1 CBK CONECT 2HBK 1 CBK CONECT 1HBL 1 CBL CONECT 2HBL 1 CBL CONECT 1HBM 1 CBM CONECT 2HBM 1 CBM CONECT 3HBM 1 CBM CONECT HAR 1 CAR CONECT HAQ 1 CAQ CONECT HAP 1 CAP CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAT 1 CAT CONECT HAU 1 CAU END HET EHA 70 HETSYN EHA 2-{5-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPOXY] HETSYN 2 EHA INDOL-1-YL}ETHANOIC ACID HETNAM EHA (5-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPOXY}-1H- HETNAM 2 EHA INDOL-1-YL)ACETIC ACID FORMUL EHA C33 H31 N1 O5 RESIDUE EHD 42 CONECT O18 1 C14 CONECT C14 3 O18 N12 C15 CONECT C15 3 C14 C19 C16 CONECT C19 4 C15 O22 1H19 2H19 CONECT O22 2 C19 C20 CONECT C20 3 O22 C21 O23 CONECT O23 1 C20 CONECT C16 3 C15 C21 C17 CONECT C17 3 C16 H17 C13 CONECT C21 4 C20 C16 O24 C25 CONECT O24 2 C21 H24 CONECT C25 4 C21 1H25 2H25 C31 CONECT C31 4 C25 1H31 2H31 3H31 CONECT N12 3 C14 C13 C11 CONECT C11 4 N12 1H11 2H11 C8 CONECT C8 3 C11 C7 C9 CONECT C7 3 C8 H7 C6 CONECT C6 3 C7 C1 C5 CONECT C5 3 C6 C4 N10 CONECT N10 2 C5 C9 CONECT C9 3 C8 N10 C13 CONECT C13 3 C17 N12 C9 CONECT C1 3 C6 H1 C2 CONECT C2 3 C1 H2 C3 CONECT C3 3 C2 H3 C4 CONECT C4 3 C5 C3 H4 CONECT H24 1 O24 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H17 1 C17 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H7 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 END HET EHD 42 HETSYN EHD CAMPTOTHECIN HETNAM EHD 4-ETHYL-4-HYDROXY-1,12-DIHYDRO-4H-2-OXA-6,12A-DIAZA- HETNAM 2 EHD DIBENZO[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 1H4 2H4 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 1H4 1 C4 CONECT 2H4 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 1HN 2HN 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 1HB 2HB 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT 1HB 1 CB CONECT 2HB 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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 3 C8 C10 1H9 CONECT C10 3 C9 C11 1H1O CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 3 C11 C13 1H12 CONECT C13 3 C12 C14 1H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT HO2 1 O2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 1H1O 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 1H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 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 C2 C15 C4 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 O1 C1 CONECT C1 3 C17 C2 H1 CONECT C2 3 C14 C1 H2 CONECT O1 2 C17 C3 CONECT C3 4 O1 1H3 2H3 3H3 CONECT C4 3 C14 C9 C5 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 1H12 2H12 3H12 CONECT C13 4 C11 1H13 2H13 3H13 CONECT P1 4 C10 O4 O5 O6 CONECT O4 1 P1 CONECT O5 2 P1 HO5 CONECT O6 2 P1 HO6 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 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] HETNAM 2 EIN AMINO}-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 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 O15 1H13 2H13 CONECT C14 4 C12 1H14 2H14 3H14 CONECT O15 2 C13 H15 CONECT H15 1 O15 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO6 1 O6 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 END HET EIP 29 HETNAM EIP 4-HYDROXY-3-METHYL BUTYL DIPHOSPHATE FORMUL EIP C5 H14 O8 P2 RESIDUE EIT 50 CONECT P 4 O5* O1P O3P O2P CONECT O3P 2 P 3HOP CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 C5 O4 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 1H5M 2H5M 3H5M CONECT C2* 4 C1* C3* O2* H2* CONECT O2* 2 C2* CB' CONECT CB' 4 O2* CC' 1HB' 2HB' CONECT CC' 4 CB' ND' 1HC' 2HC' CONECT ND' 3 CC' CH' CE' 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* H3T CONECT O1P 1 P CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H2* 1 C2* CONECT 1HB' 1 CB' CONECT 2HB' 1 CB' CONECT 1HC' 1 CC' CONECT 2HC' 1 CC' CONECT HH' 1 CH' CONECT HG' 1 CG' CONECT HE' 1 CE' CONECT 2HOP 1 O2P 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- HETNAM 2 EIT 5-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)- HETNAM 3 EIT TETRAHYDROFURAN-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 1HC6 2HC6 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 1HX6 2HX6 CONECT OX6 2 CX6 HOX6 CONECT CB 4 NZ CF 1HCB 2HCB 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 1HCG 2HCG CONECT CD 4 CG CE 1HCD 2HCD CONECT CE 4 O1 CD 1HCE 2HCE CONECT CX 3 CE2 OX NX CONECT OX 1 CX CONECT NX 3 CX CXG HNX CONECT CXG 4 NX CXD 1HXG 2HXG CONECT CXD 4 CXG CXE 1HXD 2HXD CONECT CXE 4 OX1 CXD 1HXE 2HXE CONECT HO6 1 O6 CONECT 1HC6 1 C6 CONECT 2HC6 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 1HCE 1 CE CONECT 2HCE 1 CE CONECT 1HCD 1 CD CONECT 2HCD 1 CD CONECT 1HCG 1 CG CONECT 2HCG 1 CG CONECT HN 1 N CONECT HCD1 1 CD1 CONECT HCZ 1 CZ CONECT HCD2 1 CD2 CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT HNX 1 NX CONECT 1HXG 1 CXG CONECT 2HXG 1 CXG CONECT 1HXD 1 CXD CONECT 2HXD 1 CXD CONECT 1HXE 1 CXE CONECT 2HXE 1 CXE 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 1HX6 1 CX6 CONECT 2HX6 1 CX6 CONECT HOX6 1 OX6 END HET EJT 87 HETNAM EJT 1,3-DI(N-PROPYLOXY-A-MANNOPYRANOSYL)-CARBOMYL 5- HETNAM 2 EJT METHYAZIDO-BENZENE FORMUL EJT C27 H41 N5 O14 RESIDUE EKE 23 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB HA C CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 3 CG OE2 OE1 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT C 4 CA H O CMK CONECT O 2 C HO CONECT CMK 4 C 1HMK 2HMK 3HMK CONECT HOE2 1 OE2 CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT H 1 C CONECT HO 1 O CONECT 1HMK 1 CMK CONECT 2HMK 1 CMK CONECT 3HMK 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 1H11 2H11 3H11 CONECT C12 3 C10 C13 C16 CONECT C13 3 C12 C14 C19 CONECT C14 3 C9 C13 C15 CONECT C15 4 C14 1H15 2H15 3H15 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 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 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 1HA 2HA CONECT C 3 CA O OXT CONECT O 1 C CONECT C3 4 CA C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 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 1HN1 2HN1 CONECT O2 1 C1 CONECT C2 4 C1 1H2 2H2 C3 CONECT C3 4 C2 1H3 2H3 C4 CONECT C4 4 C3 1H4 2H4 C5 CONECT C5 4 C4 1H5 2H5 C6 CONECT C6 4 C5 1H6 2H6 C7 CONECT C7 4 C6 1H7 2H7 C8 CONECT C8 4 C7 1H8 2H8 C9 CONECT C9 3 C8 H9 C10 CONECT C10 3 C9 H10 C11 CONECT C11 4 C10 1H11 2H11 C12 CONECT C12 4 C11 1H12 2H12 C13 CONECT C13 4 C12 1H13 2H13 C14 CONECT C14 4 C13 1H14 2H14 C15 CONECT C15 4 C14 1H15 2H15 C16 CONECT C16 4 C15 1H16 2H16 C17 CONECT C17 4 C16 1H17 2H17 C18 CONECT C18 4 C17 1H18 2H18 3H18 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 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 C10 C4 CONECT C4 3 C3 C11 C5 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 1H17 2H17 3H17 CONECT C18 4 C15 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C23 1H20 2H20 CONECT C23 4 C20 C26 1H23 2H23 CONECT C26 4 C23 C43 1H26 2H26 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 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT HO45 1 O45 END HET ELI 39 HETNAM ELI 6-(3-METHYL-1,4-DIOXO-1,4-DIHYDRONAPHTHALEN-2-YL) HETNAM 2 ELI HEXANOIC 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 1HA1 2HA1 3HA1 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 1H2A 2H2A 3H2A CONECT C5 3 C6 C4 C5A CONECT C5A 4 C5 O2 1H5A 2H5A 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 HO4 1 O4 CONECT HO5 1 O5 CONECT HO7 1 O7 CONECT HO1 1 O1 CONECT HO8 1 O8 CONECT HC6 1 C6 CONECT HB1 1 CB1 CONECT HG1 1 CG1 CONECT HB2 1 CB2 CONECT HG2 1 CG2 CONECT HCD 1 CD CONECT 1HA1 1 CA1 CONECT 2HA1 1 CA1 CONECT 3HA1 1 CA1 CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT H4A 1 C4A END HET ELP 48 HETNAM ELP (1R)-1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY) HETNAM 2 ELP METHYL]PYRIDIN-4-YL}METHYLENE)AMINO]-1- HETNAM 3 ELP PHENYLETHYLPHOSPHONIC 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 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PG PB CONECT PA 4 O3A O1A O2A C5* CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PB PA CONECT C5* 4 PA 1H5* 2H5* O5* CONECT O5* 2 C5* C4* CONECT C4* 4 O5* 1H4* 2H4* C1* CONECT C1* 4 C4* 1H1* 2H1* N9 CONECT N9 3 C1* C8 C4 CONECT C8 3 N9 H8 N7 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 1HN6 2HN6 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 1H4* 1 C4* CONECT 2H4* 1 C4* CONECT 1H1* 1 C1* CONECT 2H1* 1 C1* CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 END HET EMA 40 HETSYN EMA 9-(2-PHOSPHONYLMETHOXYETHYL)ADENINE DIPHOSPHATE HETNAM EMA (ADENIN-9-YL-ETHOXYMETHYL)-HYDROXYPHOSPHINYL- HETNAM 2 EMA DIPHOSPHATE FORMUL EMA C8 H14 N5 O10 P3 RESIDUE EMB 16 CONECT C1 4 C2 3H1 2H1 1H1 CONECT C2 4 C1 O1 2H2 1H2 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 3H4 2H4 1H4 CONECT 3H1 1 C1 CONECT 2H1 1 C1 CONECT 1H1 1 C1 CONECT 2H2 1 C2 CONECT 1H2 1 C2 CONECT H1 1 N1 CONECT 3H4 1 C4 CONECT 2H4 1 C4 CONECT 1H4 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 4HG C2 1H1 2H1 CONECT C2 4 C1 1H2 2H2 3H2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 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 1H7 2H7 3H7 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 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C10 C16 1H17 2H17 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 1H25 2H25 3H25 CONECT C26 4 O22 1H26 2H26 3H26 CONECT H3 1 N3 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 END HET EMD 53 HETNAM EMD 5-[1-(3,4-DIMETHOXY-BENZOYL)-1,2,3,4-TETRAHYDRO- HETNAM 2 EMD QUINOLIN-6-YL]-6-METHYL-3,6-DIHYDRO-[1,3,4]THIADIAZIN- HETNAM 3 EMD 2-ONE FORMUL EMD C22 H23 N3 O4 S1 RESIDUE EMM 14 CONECT C1 3 N C3 H1 CONECT C2 4 N 1H2C 2H2C 3H2C CONECT C 3 O N OXT CONECT O 1 C CONECT N 3 C1 C2 C CONECT C3 3 C1 1H3C 2H3C CONECT OXT 2 C HXT CONECT H1 1 C1 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 3H2C 1 C2 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 1H10 2H10 3H10 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 HO3 1 O3 CONECT H17 1 O17 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H16 1 C16 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 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 1H2 2H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 N4 H4 CONECT C5 4 C4 O5 1H5 2H5 CONECT C6 4 N4 C7 1H6 2H6 CONECT C7 4 C6 1H7 2H7 3H7 CONECT C8 4 O3 1H8 2H8 3H8 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 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- HETNAM 2 EMP PENTOPYRANOSIDE FORMUL EMP C8 H17 N1 O3 RESIDUE EMR 23 CONECT O1 2 C2 C6 CONECT C2 4 O1 C3 1H2 2H2 CONECT C3 4 C2 N4 1H3 2H3 CONECT N4 3 C3 C5 C1' CONECT C5 4 N4 C6 1H5 2H5 CONECT C6 4 O1 C5 1H6 2H6 CONECT C1' 4 N4 C2' 1H1' 2H1' CONECT C2' 4 C1' N2' 1H2' 2H2' CONECT N2' 3 C2' 1HN2 2HN2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 1HN2 1 N2' CONECT 2HN2 1 N2' END HET EMR 23 HETNAM EMR N-AMINOETHYLMORPHOLINE FORMUL EMR C6 H14 N2 O1 RESIDUE EMT 23 CONECT SD 2 CE1 HG CONECT HG 2 SD C1 CONECT C1 4HG 1H1 2H1 C2 CONECT C2 4 C1 1H2 2H2 3H2 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 HD1 1 CD1 CONECT HD2 1 CD2 CONECT HG1 1 CG1 CONECT HE2 1 CE2 CONECT HO 1 OD2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 END HET EMT 23 HETNAM EMT 2-(ETHYLMERCURI-THIO)-BENZOIC ACID FORMUL EMT C9 H10 O2 HG1 S1 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* 4HO* CONECT C10 3 N1 C9 H10 CONECT C9 3 N6 C10 H9 CONECT C5* 4 C4* O5* 1H5* 2H5* CONECT O3* 2 C3* 3HO* 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* 1H6* 2H6* 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* 7HO* CONECT O8* 2 C0* 8HO* CONECT O7 2 C9* HO7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT 4HO* 1 O4* CONECT 3HO* 1 O3* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT H7* 1 C7* CONECT 7HO* 1 O7* CONECT H8* 1 C8* CONECT 8HO* 1 O8* CONECT H0* 1 C0* CONECT H9* 1 C9* 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 C15 N1 H1 CONECT C2 3 C1 C26 H2 CONECT N1 3 C1 C3 HN1 CONECT C3 3 N1 O1 C4 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 O2 C12 CONECT C12 4 C11 N3 C20 H12 CONECT O2 1 C11 CONECT N3 3 C12 C13 HN3 CONECT C13 3 N3 O4 O3 CONECT O3 2 C13 C14 CONECT O4 1 C13 CONECT C14 4 O3 C23 C24 C25 CONECT C15 4 C1 C16 1H15 2H15 CONECT C16 4 C15 C17 C19 H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 N4 1H18 2H18 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 1H21 2H21 3H21 CONECT C22 4 C20 1H22 2H22 3H22 CONECT C23 4 C14 1H23 2H23 3H23 CONECT C24 4 C14 1H24 2H24 3H24 CONECT C25 4 C14 1H25 2H25 3H25 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 1H28 2H28 CONECT C29 4 C28 1H29 2H29 3H29 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H26 1 C26 CONECT H2 1 C2 CONECT H1 1 C1 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT HN4 1 N4 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT HN2 1 N2 CONECT H12 1 C12 CONECT HN3 1 N3 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 END HET ENB 82 HETSYN ENB (E)-(S)-4-[(S)-2-((S)-2-TERT-BUTOXYCARBONYLAMINO-3- HETSYN 2 ENB METHYL-BUTYRYLAMINO)-2-PHENYL-ACETYLAMINO]-5-(2-OXO- HETSYN 3 ENB PYRROLIDIN-3-YL)-PENT-2-ENOIC ACID ETHYL ESTER HETNAM ENB ETHYL (2E,4S)-4-[((2R)-2-{[N-(TERT-BUTOXYCARBONYL)-L- HETNAM 2 ENB VALYL]AMINO}-2-PHENYLETHANOYL)AMINO]-5-[(3S)-2- HETNAM 3 ENB OXOPYRROLIDIN-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 1H1 2H1 CONECT C2 4 C1 1H2 2H2 3H2 CONECT H 1 C CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 END HET ENC 10 HETNAM ENC ETHYL ISOCYANIDE FORMUL ENC C3 H6 N1 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 3CL1 C12 C10 CONECT C12 3CL2 C11 C5 CONECT C5 4CL3 C12 C C8 CONECT C 4 C5 C9 C7 1H CONECT C9 4 C C10 C6 1H9 CONECT C10 4CL C11 C9 C8 CONECT C8 4CL8 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 1H1 2H1 3H1 CONECT 1H1 1 CN CONECT 2H1 1 CN CONECT 3H1 1 CN CONECT 1H9 1 C9 CONECT 1H 1 C END HET ENH 24 HETNAM ENH 1,7,8,9,10,10-HEXACHLORO-4-METHYL-4-AZA- HETNAM 2 ENH TRICYCLO[5.2.1.0(2,6)]DEC-8-ENE-3,5-DIONE FORMUL ENH C10 H5 N1 O2 CL6 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 1H3 2H3 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 1H3 1 C3 CONECT 2H3 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* 1H5* 2H5* 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* 1H0* 2H0* CONECT C9* 4 C0* O8* C8* H9* CONECT O8* 2 C9* C6* CONECT C8* 4 C9* O7* C7* H8* CONECT O7* 2 C8* 7HO* CONECT C7* 4 C8* O6* C6* H7* CONECT O6* 2 C7* 6HO* 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 H1 1 C1 CONECT H9 1 C9 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT HO3 1 O3* CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT HO1 1 O1 CONECT HO4 1 O4 CONECT 1H0* 1 C0* CONECT 2H0* 1 C0* CONECT H9* 1 C9* CONECT 7HO* 1 O7* CONECT H8* 1 C8* CONECT 6HO* 1 O6* CONECT H7* 1 C7* CONECT H6* 1 C6* 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 N1 O4 O5 CONECT O4 1 S1 CONECT O5 1 S1 CONECT N1 3 S1 C5 HN1 CONECT C5 3 N1 C2 C4 CONECT C4 3 C5 C1 H4 CONECT C1 3 C4 C3 H1 CONECT C2 3 C5 C6 H2 CONECT C6 3 C2 C3 C8 CONECT C8 4 C6 N2 1H8 2H8 CONECT N2 3 C8 C9 C11 CONECT C9 4 N2 C10 C7 H9 CONECT C10 3 C9 N3 O3 CONECT O3 1 C10 CONECT N3 3 C10 C16 HN3 CONECT C16 4 N3 1H16 2H16 3H16 CONECT C7 4 C9 C3 1H7 2H7 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 1H15 2H15 3H15 CONECT C14 4 C12 1H14 2H14 3H14 CONECT C13 4 C12 1H13 2H13 3H13 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT HN3 1 N3 CONECT H9 1 C9 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT H1 1 C1 END HET ENT 49 HETNAM ENT 3(R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H- HETNAM 2 ENT ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER FORMUL ENT C16 H23 N3 O6 S1 RESIDUE ENX 92 CONECT C1 4 C2 1H1C 2H1C 3H1C CONECT C2 4 C1 C3 1H2C 2H2C 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 1H8C 2H8C 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 1H26 2H26 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 1H34 2H34 3H34 CONECT CL35 1 C13 CONECT C36 4 C18 1H36 2H36 3H36 CONECT O37 1 C23 CONECT C38 4 C25 C39 O41 H38 CONECT C39 4 C38 C40 1H39 2H39 CONECT C40 4 C27 C39 1H40 2H40 CONECT O41 2 C38 H41 CONECT C42 3 O29 N43 O44 CONECT N43 3 C42 1H43 2H43 CONECT O44 1 C42 CONECT O45 1 C9 CONECT O46 1 C28 CONECT O47 2 C28 H47 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 3H1C 1 C1 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT H31 1 O31 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H32 1 O32 CONECT H12 1 C12 CONECT H33 1 O33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H38 1 C38 CONECT H27 1 C27 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT H47 1 O47 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT H41 1 O41 CONECT 1H43 1 N43 CONECT 2H43 1 N43 END HET ENX 92 HETNAM ENX ENACYLOXIN IIA FORMUL ENX C33 H45 N1 O11 CL2 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 1H7 2H7 CONECT C8 4 C7 N1 1H8 2H8 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 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 1HAM 2HAM CONECT CAQ 3 CAM OAA NAO CONECT OAA 1 CAQ CONECT NAO 3 CAQ CAS HAO CONECT CAS 3 NAO CAJ CAL 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 1HAN 2HAN 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 1HAM 1 CAM CONECT 2HAM 1 CAM CONECT HAO 1 NAO CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAP 1 NAP CONECT 1HAN 1 CAN CONECT 2HAN 1 CAN CONECT HAH 1 OAH CONECT HAG 1 OAG CONECT HAL 1 CAL END HET EOB 36 HETSYN EOB 2,2'-(1,3-PHENYLENEBIS(AZANEDIYL))BIS(2-OXOETHANE-2, HETSYN 2 EOB 1DIYL)DIPHOSPHONIC ACID HETNAM EOB {1,3-PHENYLENEBIS[IMINO(2-OXOETHANE-2,1-DIYL)]} HETNAM 2 EOB BIS(PHOSPHONIC ACID) FORMUL EOB C10 H14 N2 O8 P2 RESIDUE EOD 55 CONECT O1 1 C1 CONECT C1 3 O1 C2 O2 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 O3 C13 H12 CONECT O3 2 C12 C13 CONECT C13 4 C12 O3 C14 H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HO2 1 O2 END HET EOD 55 HETSYN EOD (+-)-CIS-12,13-EPOXY-9(Z)-OCTADECANOIC ACID, HETSYN 2 EOD LEUKOTOXIN 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 1H1 2H1 CONECT C2 4 C1 1H2 2H2 3H2 CONECT O 2 C1 HO CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT HO 1 O END HET EOH 9 HETNAM EOH ETHANOL FORMUL EOH C2 H6 O1 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 1HAL 2HAL CONECT CAP 3 CAL OAB NAN CONECT OAB 1 CAP CONECT NAN 3 CAP CAJ HAN CONECT CAJ 4 NAN CAI 1HAJ 2HAJ CONECT CAI 4 CAJ NAM 1HAI 2HAI CONECT NAM 3 CAI CAO HAM CONECT CAO 3 NAM OAA CAK CONECT OAA 1 CAO CONECT CAK 4 CAO PAQ 1HAK 2HAK 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 1HAL 1 CAL CONECT 2HAL 1 CAL CONECT HAN 1 NAN CONECT 1HAJ 1 CAJ CONECT 2HAJ 1 CAJ CONECT 1HAI 1 CAI CONECT 2HAI 1 CAI CONECT HAM 1 NAM CONECT 1HAK 1 CAK CONECT 2HAK 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, HETSYN 2 EOP 1DIYL)DIPHOSPHONIC ACID HETNAM EOP {ETHANE-1,2-DIYLBIS[IMINO(2-OXOETHANE-2,1-DIYL)]} HETNAM 2 EOP BIS(PHOSPHONIC ACID) FORMUL EOP C6 H14 N2 O8 P2 RESIDUE EOT 62 CONECT C15 3 C14 C16 N3 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C12 H17 CONECT C12 3 C17 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C15 C13 H14 CONECT N3 3 C15 C18 HN3 CONECT C18 3 N3 N4 S1 CONECT S1 1 C18 CONECT N4 3 C18 C19 HN4 CONECT C19 4 N4 C20 1H19 2H19 CONECT C20 4 C19 O9 1H20 2H20 CONECT O9 2 C20 HO9 CONECT C11 4 C12 C1 1H11 2H11 CONECT C1 4 C11 C2 N1 H1 CONECT C2 4 C1 N2 1H2 2H2 CONECT N1 3 C1 C7 C9 CONECT C9 4 N1 C10 1H9 2H9 CONECT C10 3 C9 O7 O8 CONECT O7 1 C10 CONECT O8 2 C10 HO8 CONECT C7 4 N1 C8 1H7 2H7 CONECT C8 3 C7 O5 O6 CONECT O5 1 C8 CONECT O6 2 C8 HO6 CONECT N2 3 C2 C3 C5 CONECT C5 4 N2 C6 1H5 2H5 CONECT C6 3 C5 O3 O4 CONECT O3 1 C6 CONECT O4 2 C6 HO4 CONECT C3 4 N2 C4 1H3 2H3 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 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT HO9 1 O9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT HO8 1 O8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT HO6 1 O6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT HO4 1 O4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT HO2 1 O2 END HET EOT 62 HETNAM EOT [(1-[(BIS-CARBOXYMETHYL-AMINO)-METHYL]-2-{4-[3-(2- HETNAM 2 EOT HYDROXY-ETHYL)-THIOUREIDO]-PHENY}-ETHYL)-CARBOXYMETHYL HETNAM 3 EOT -AMINO]-ACETIC ACID FORMUL EOT C20 H28 N4 O9 S1 RESIDUE EOX 8 CONECT O 1 C1 CONECT C1 4 O C2 1H1 2H1 CONECT C2 4 C1 1H2 2H2 3H2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 END HET EOX 8 HETNAM EOX ETHYLOXY GROUP FORMUL EOX C2 H5 O1 RESIDUE EOZ 39 CONECT OAD 2 PAX HAD CONECT PAX 4 OAD CAN OAH OAG CONECT OAH 2 PAX HAH CONECT OAG 1 PAX CONECT CAN 4 PAX CAS 1HAN 2HAN CONECT CAS 3 CAN NAP OAB CONECT OAB 1 CAS CONECT NAP 3 CAS CAU HAP CONECT CAU 3 NAP CAL CAK 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 1HAO 2HAO CONECT PAY 4 CAO OAI OAE OAJ CONECT OAI 2 PAY HAI CONECT OAE 2 PAY HAE CONECT OAJ 1 PAY CONECT HAA 1 OAA CONECT HAL 1 CAL CONECT HAP 1 NAP CONECT 1HAN 1 CAN CONECT 2HAN 1 CAN CONECT HAD 1 OAD CONECT HAH 1 OAH CONECT HAK 1 CAK CONECT HAQ 1 NAQ CONECT 1HAO 1 CAO CONECT 2HAO 1 CAO CONECT HAI 1 OAI CONECT HAE 1 OAE CONECT HAM 1 CAM 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 1H16 2H16 3H16 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 1H6 2H6 3H6 CONECT C3 4 C5 C21 O2 H3 CONECT C21 4 C3 C24 1H21 2H21 CONECT C24 4 C21 O26 C27 H24 CONECT O26 2 C24 C27 CONECT C27 4 C24 O26 C32 H27 CONECT C32 4 C27 C35 1H32 2H32 CONECT C35 4 C32 C38 1H35 2H35 CONECT C38 4 C35 C41 1H38 2H38 CONECT C41 4 C38 C43 C47 H41 CONECT C43 4 C41 1H43 2H43 3H43 CONECT C47 4 C41 O49 C51 H47 CONECT O49 2 C47 H49 CONECT C51 4 C47 C53 C57 H51 CONECT C53 4 C51 1H53 2H53 3H53 CONECT C57 3 C51 O58 C59 CONECT O58 1 C57 CONECT C59 4 C57 C64 C60 C68 CONECT C64 4 C59 1H64 2H64 3H64 CONECT C60 4 C59 1H60 2H60 3H60 CONECT C68 4 C59 O70 C72 H68 CONECT O70 2 C68 H70 CONECT C72 4 C68 C75 1H72 2H72 CONECT C75 3 C72 O2 O76 CONECT O2 2 C3 C75 CONECT O76 1 C75 CONECT H3 1 C3 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H24 1 C24 CONECT H27 1 C27 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT H41 1 C41 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 3H43 1 C43 CONECT H47 1 C47 CONECT H49 1 O49 CONECT H51 1 C51 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 3H53 1 C53 CONECT 1H60 1 C60 CONECT 2H60 1 C60 CONECT 3H60 1 C60 CONECT 1H64 1 C64 CONECT 2H64 1 C64 CONECT 3H64 1 C64 CONECT H68 1 C68 CONECT H70 1 O70 CONECT 1H72 1 C72 CONECT 2H72 1 C72 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT H10 1 C10 CONECT H13 1 C13 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 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 C11 O3S O1S CONECT O3S 1 S CONECT O1S 2 S H1S CONECT C11 4 S C10 1H11 2H11 CONECT C10 4 C11 C9 1H10 2H10 CONECT C9 4 C10 N1 1H9 2H9 CONECT N1 3 C9 C6 C2 CONECT C2 4 N1 1H2 2H2 C3 CONECT C3 4 C2 N4 1H3 2H3 CONECT N4 3 C3 C7 C5 CONECT C5 4 N4 1H5 2H5 C6 CONECT C6 4 N1 C5 1H6 2H6 CONECT C7 4 N4 C8 1H7 2H7 CONECT C8 4 C7 O8 1H8 2H8 CONECT O8 2 C8 HO8 CONECT HO8 1 O8 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H1S 1 O1S 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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 3 C4 C6 1H5 CONECT C6 3 C5 C7 1H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 3 C7 C9 1H8 CONECT C9 3 C8 C10 1H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 3 C10 C12 1H11 CONECT C12 3 C11 C13 1H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 3 C13 C15 1H14 CONECT C15 3 C14 C16 1H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 3 C16 C18 1H17 CONECT C18 3 C17 C19 1H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 1H20 2H20 3H20 CONECT HOA 1 OA CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 1H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 1H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 1H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 1H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 1H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 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 1H51 2H51 3H51 CONECT O41 2 C4 C5 CONECT C5 4 C51 O41 C4 C6 CONECT C4 4 O41 C5 C3 H4 CONECT C16 3 O16 C15 O1 CONECT O1 2 C16 C2 CONECT C2 4 O1 H3 C20 C3 CONECT C3 4 C4 C2 1H3 2H3 CONECT C20 3 C2 C22 C21 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C22 3 C20 H22 C23 CONECT C23 3 C22 C24 N26 CONECT N26 2 C23 C25 CONECT C25 3 N26 S1 C27 CONECT C27 4 C25 1H27 2H27 3H27 CONECT C24 3 C23 H24 S1 CONECT S1 2 C25 C24 CONECT C15 4 C16 C14 1H15 2H15 CONECT C14 4 C15 C13 H14 O14 CONECT O14 2 C14 H2 CONECT C13 4 C14 C12 C29 C30 CONECT C29 4 C13 1H29 2H29 3H29 CONECT C30 4 C13 1H30 2H30 3H30 CONECT C12 3 C13 C11 O12 CONECT O12 1 C12 CONECT C11 4 C12 C10 H11 C28 CONECT C28 4 C11 1H28 2H28 3H28 CONECT C10 4 C11 O10 H1 C9 CONECT O10 2 C10 H10 CONECT C9 4 C10 C8 H9 C91 CONECT C91 4 C9 1H91 2H91 3H91 CONECT C8 4 C9 C7 1H8 2H8 CONECT C7 4 C8 C6 1H7 2H7 CONECT C6 4 C5 C7 1H6 2H6 CONECT H10 1 O10 CONECT H1 1 C10 CONECT H11 1 C11 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT H14 1 C14 CONECT H2 1 O14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H3 1 C2 CONECT H22 1 C22 CONECT H24 1 C24 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 3H51 1 C51 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H9 1 C9 CONECT 1H91 1 C91 CONECT 2H91 1 C91 CONECT 3H91 1 C91 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 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- HETNAM 3 EPB DIOXABICYCLO[14.1.0]HEPTADECANE-5,9-DIONE FORMUL EPB C27 H41 N1 O6 S1 RESIDUE EPC 38 CONECT C 4 N2 P2 CA 1H1C CONECT N2 2 C C4A CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 1H2A 2H2A 3H2A CONECT C3 3 C2 O1 C4 CONECT O1 2 C3 HO1 CONECT C4 3 C3 C4A C5 CONECT C4A 3 N2 C4 1H4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 1HC6 CONECT C5A 4 C5 O2 1H5A 2H5A 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 1HCA 2HCA 3HCA CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO8 1 O8 CONECT HO6 1 O6 CONECT HO1 1 O1 CONECT 1HCA 1 CA CONECT 2HCA 1 CA CONECT 3HCA 1 CA CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 1HC6 1 C6 CONECT 1H4A 1 C4A CONECT 1H1C 1 C END HET EPC 38 HETNAM EPC (1S)-1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY) HETNAM 2 EPC METHYL]PYRIDIN-4-YL}METHYLENE)AMINO]ETHYLPHOSPHONIC HETNAM 3 EPC ACID FORMUL EPC C10 H16 N2 O8 P2 RESIDUE EPD 75 CONECT C51 4 C5 1H51 2H51 3H51 CONECT C5 3 C51 C6 C4 CONECT C4 3 C5 C3 H4 CONECT C3 4 C4 C2 1H3 2H3 CONECT C2 4 C3 O1 C20 H2 CONECT C20 3 C2 C21 C22 CONECT C21 4 C20 1H21 2H21 3H21 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 1H27 2H27 3H27 CONECT N26 2 C23 C25 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C91 C10 H9 CONECT C91 4 C9 1H91 2H91 3H91 CONECT C10 4 C9 C11 O10 H10 CONECT O10 2 C10 H3 CONECT C11 4 C10 C12 C28 H11 CONECT C28 4 C11 1H28 2H28 3H28 CONECT C12 3 C11 C13 O12 CONECT O12 1 C12 CONECT C13 4 C12 C14 C30 C29 CONECT C30 4 C13 1H30 2H30 3H30 CONECT C29 4 C13 1H29 2H29 3H29 CONECT C14 4 C13 C15 O14 H14 CONECT O14 2 C14 H1 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 3 C15 O1 O16 CONECT O16 1 C16 CONECT O1 2 C2 C16 CONECT 1H91 1 C91 CONECT 2H91 1 C91 CONECT 3H91 1 C91 CONECT H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 3H51 1 C51 CONECT H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H2 1 C2 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H14 1 C14 CONECT H1 1 O14 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT H11 1 C11 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT H10 1 C10 CONECT H3 1 O10 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 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 1H2 2H2 CONECT C3 4 C2 N4 1H3 2H3 CONECT N4 3 C3 C5 C7 CONECT C5 4 N4 C6 1H5 2H5 CONECT C6 4 N1 C5 1H6 2H6 CONECT C7 4 N4 C8 1H7 2H7 CONECT C8 4 C7 O8 1H8 2H8 CONECT O8 2 C8 HO8 CONECT C9 4 N1 C10 1H9 2H9 CONECT C10 4 C9 S 1H10 2H10 CONECT S 4 C10 O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S 3HOS CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT HO8 1 O8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3HOS 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 1H6 2H6 CONECT O6 2 C6 HO6 CONECT C7 4 O1 C8 1H7 2H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O8 1H9 2H9 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO6 1 O6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 END HET EPG 32 HETSYN EPG 2,3-EPOXYPROPYL-ALPHA-D-GLUCOPYRANOSIDE HETNAM EPG 2-HYDROXYMETHYL-6-OXIRANYLMETHOXY-TETRAHYDRO-PYRAN-3, HETNAM 2 EPG 4,5-TRIOL FORMUL EPG C9 H16 O7 RESIDUE EPH 117 CONECT C1 4 C2 O2 1H1 2H1 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 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 4 C29 C31 1H30 2H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 4 C33 1H34 2H34 3H34 CONECT C37 4 C2 O5 1H37 2H37 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 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 4 C16 C35 1H17 2H17 CONECT C35 4 C17 C36 1H35 2H35 CONECT C36 4 C35 1H36 2H36 3H36 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 1H38 2H38 CONECT C39 4 C38 N1 1H39 2H39 CONECT N1 3 C39 1HN1 2HN1 CONECT HO6 1 O6 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 END HET EPH 117 HETNAM EPH L-ALPHA-PHOSPHATIDYL-BETA-OLEOYL-GAMMA-PALMITOYL- HETNAM 2 EPH PHOSPHATIDYLETHANOLAMINE FORMUL EPH C39 H68 N1 O8 P1 RESIDUE EPI 23 CONECT N1 3 C2 C6 HN1 CONECT C2 4 N1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 C1' H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 N1 C5 1H6 2H6 CONECT C1' 4 C4 C2' 1H1' 2H1' CONECT C2' 4 C1' 1H2' 2H2' 3H2' CONECT HN1 1 N1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 3H2' 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 1H2C 2H2C CONECT C3 4 C2 C4 N1 H3 CONECT C4 4 C3 C5 1H4C 2H4C CONECT C5 4 C4 C6 1H5C 2H5C 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 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT HA 1 N1 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H9 1 C9 END HET EPJ 27 HETSYN EPJ (2R)-2-(6-CHLOROPYRIDIN-3-YL)-7-AZABICYCLO[2.2.1] HETSYN 2 EPJ HEPTANE HETNAM EPJ EPIBATIDINE FORMUL EPJ C11 H13 N2 CL1 RESIDUE EPM 67 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 N C3 H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 S1 1H4 2H4 CONECT S1 2 C4 C5 CONECT C5 4 S1 1H5 2H5 3H5 CONECT N 3 C2 C6 HN CONECT C6 3 N C7 O3 CONECT O3 1 C6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 1H21 2H21 3H21 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT HN 1 N CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT HO2 1 O2 END HET EPM 67 HETNAM EPM N-PALMITOYL-L-METHIONINE FORMUL EPM C21 H41 N1 O3 S1 RESIDUE EPN 25 CONECT C1 4 C2 O17 1H1 2H1 CONECT O17 2 C1 H17 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 O18 1H3 2H3 CONECT O18 2 C3 C8 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 N11 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT H17 1 O17 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 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 11 CONECT O1 1 C1 CONECT C1 2 O1 C2 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 2 C3 O4 CONECT O4 1 C4 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT HO2 1 O2 END HET EPO 11 HETNAM EPO 1-OXO-(2-HYDROXYBUTYL)-4-OXO GROUP FORMUL EPO C4 H4 O3 RESIDUE EPQ 30 CONECT NQ 3 CQA 1HNQ 2HNQ CONECT CQA 4 NQ CQB CC HQA CONECT CQB 4 CQA CG 1HQB 2HQB CONECT CC 4 CQA CMK OQ HC CONECT CMK 4 CC 1HMK 2HMK 3HMK CONECT OE1 1 CD CONECT CD 3 OE1 CG NE2 CONECT CG 4 CQB CD 1HG 2HG CONECT NE2 3 CD CH1 CH2 CONECT CH1 4 NE2 1HH1 2HH1 3HH1 CONECT CH2 4 NE2 1HH2 2HH2 3HH2 CONECT OQ 2 CC HOQ CONECT 1HNQ 1 NQ CONECT 2HNQ 1 NQ CONECT HQA 1 CQA CONECT 1HQB 1 CQB CONECT 2HQB 1 CQB CONECT HC 1 CC CONECT 1HMK 1 CMK CONECT 2HMK 1 CMK CONECT 3HMK 1 CMK CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HH1 1 CH1 CONECT 2HH1 1 CH1 CONECT 3HH1 1 CH1 CONECT 1HH2 1 CH2 CONECT 2HH2 1 CH2 CONECT 3HH2 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 C6 C2 C10 CONECT C2 3 C1 H2 C3 CONECT C3 4 C2 H3 O3 C4 CONECT C4 4 C3 C5 H4 O4 CONECT C5 4 C4 O5 H5 C6 CONECT C6 4 C1 C5 1H6 2H6 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 C9 C8 CONECT C8 3 C7 1H8 2H8 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 H91 1 O91 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H12 1 O12 CONECT 1H8 1 C8 CONECT 2H8 1 C8 END HET EPS 34 HETSYN EPS 5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE HETNAM EPS 5-[(1-CARBOXYVINYL)OXY]-4-HYDROXY-3-(PHOSPHONOOXY) HETNAM 2 EPS CYCLOHEX-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 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 1H13 2H13 3H13 CONECT O4 2 C4 HO4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT HO4 1 O4 END HET EPT 34 HETNAM EPT HEPTANYL-P-PHENOL FORMUL EPT C13 H20 O1 RESIDUE EPU 73 CONECT UN1 3UC2 UC6 UC1* CONECT UC2 3UN1 UN3 UO2 CONECT UN3 3UC2 UC4 UHN3 CONECT UC4 3UN3 UC5 UO4 CONECT UC5 3UC4 UC6 UH5 CONECT UC6 3UN1 UC5 UH6 CONECT UO2 1UC2 CONECT UO4 1UC4 CONECT UC1* 4UN1 UC2* UO4* UH1* CONECT UC2* 4UC1* UC3* UO2* UH2* CONECT UO2* 2UC2* UHO2 CONECT UC3* 4UC2* UC4* UO3* UH3* CONECT UC4* 4UC3* UO4* UC5* UH4* CONECT UO4* 2UC1* UC4* CONECT UO3* 2UC3* UHO3 CONECT UC5* 4UC4* UO5* 1H5* 2H5* CONECT UO5* 2UC5* PA CONECT PA 4UO5* O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O1 CONECT O1B 1 PB CONECT O2B 2 PB 2HOB 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 1H6 2H6 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 1H8 2H8 3H8 CONECT N2 3 C2 C7 HN2 CONECT O1 2 PB C1 CONECT O3 2 C3 EC2 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT EC1 3EC2 EO1 EO2 CONECT EO1 1EC1 CONECT EO2 2EC1 EHO2 CONECT EC2 3 O3 EC1 EC3 CONECT EC3 3EC2 1HE3 2HE3 CONECT UHN3 1UN3 CONECT UH5 1UC5 CONECT UH6 1UC6 CONECT UH1* 1UC1* CONECT UH2* 1UC2* CONECT UHO2 1UO2* CONECT UH3* 1UC3* CONECT UHO3 1UO3* CONECT UH4* 1UC4* CONECT 1H5* 1UC5* CONECT 2H5* 1UC5* CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT HN2 1 N2 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT EHO2 1EO2 CONECT 1HE3 1EC3 CONECT 2HE3 1EC3 END HET EPU 73 HETSYN EPU ENOLPYRUVYL-URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE HETNAM EPU URIDINE-DIPHOSPHATE-2(N-ACETYLGLUCOSAMINYL) BUTYRIC HETNAM 2 EPU ACID 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 1H1 CONECT C2 3 N1 C3 O1 CONECT C3 4 C2 1H3 2H3 3H3 CONECT O1 1 C2 CONECT C4 3 O9 C1 N2 CONECT C5 4 C1 C6 C7 1H5 CONECT C6 4 C5 1H6 2H6 3H6 CONECT C7 4 C5 C9 1H7 2H7 CONECT C8 4 N1 1H8 2H8 3H8 CONECT C9 4 C7 1H9 2H9 3H9 CONECT N2 3 C4 C10 1HN2 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 1H13 2H13 3H13 CONECT C14 4 C12 C15 1H14 2H14 CONECT C15 4 C14 1H15 2H15 3H15 CONECT N3 3 C11 C16 1HN3 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 1H19 2H19 3H19 CONECT N5 3 C17 C20 1HN5 CONECT C26 4 C23 C20 1H26 2H26 CONECT C23 4 C26 C25 C24 H23 CONECT C25 4 C23 1H25 2H25 3H25 CONECT C24 4 C23 1H24 2H24 3H24 CONECT C20 4 N5 C26 C21 H20 CONECT C21 4 C20 O6 C29 O8 CONECT O6 2 C21 1HO6 CONECT C29 4 C21 N4 C28 C27 CONECT N4 3 C29 C32 1HN4 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 1H30 2H30 3H30 CONECT O8 2 C21 C22 CONECT C28 4 C29 1H28 2H28 3H28 CONECT C27 4 C29 O7 1H27 2H27 CONECT O7 2 C27 1HO7 CONECT O3 1 C17 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H5 1 C5 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 1H1 1 C1 CONECT 1HN2 1 N2 CONECT H10 1 C10 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1HN3 1 N3 CONECT H16 1 C16 CONECT 1HN5 1 N5 CONECT H20 1 C20 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1HO6 1 O6 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1HO7 1 O7 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1HN4 1 N4 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H22 1 C22 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 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 1H3A CONECT C3A 3 C2A N4A O3A CONECT N4A 3 C3A C5A 4HNA CONECT C1A 4 S C2A 1H1A 2H1A CONECT C5A 4 N4A C6A 1H5A 2H5A CONECT C6A 3 C5A O6A O7A CONECT O6A 2 C6A 6HOA CONECT O3A 1 C3A CONECT O7A 1 C6A CONECT O6B 2 C6B 6HOB CONECT C6B 3 O6B O7B C5B CONECT O7B 1 C6B CONECT C5B 4 C6B N5B C4B 1H5B CONECT N5B 3 C5B 1HN5 2HN5 CONECT C4B 4 C5B C3B 1H4B 2H4B CONECT C3B 4 C4B C2B 1H3B 2H3B CONECT C2B 3 C3B O2B N1B CONECT O2B 1 C2B CONECT N1B 3 C2A C2B 1HNB CONECT C1C 4 S C3C C2C 1H1C CONECT C3C 4 C1C O2C 1H3C 2H3C CONECT O2C 2 C3C 2HOC CONECT C2C 4 C1C O3C 1H2C 2H2C CONECT O3C 2 C2C C4C CONECT C4C 3 O3C C9C C5C CONECT C9C 3 C4C C8C 1H9C CONECT C8C 3 C9C C7C 1H8C CONECT C7C 3 C8C C6C N8C CONECT C6C 3 C7C C5C 1H6C CONECT C5C 3 C4C C6C 1H5C CONECT N8C 3 C7C O8C O9C CONECT O8C 1 N8C CONECT O9C 1 N8C CONECT 6HOB 1 O6B CONECT 1HN5 1 N5B CONECT 2HN5 1 N5B CONECT 1H5B 1 C5B CONECT 1H4B 1 C4B CONECT 2H4B 1 C4B CONECT 1H3B 1 C3B CONECT 2H3B 1 C3B CONECT 1HNB 1 N1B CONECT 1H3A 1 C2A CONECT 4HNA 1 N4A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 6HOA 1 O6A CONECT 1H1A 1 C1A CONECT 2H1A 1 C1A CONECT 2HOC 1 O2C CONECT 1H3C 1 C3C CONECT 2H3C 1 C3C CONECT 1H1C 1 C1C CONECT 1H2C 1 C2C CONECT 2H2C 1 C2C CONECT 1H9C 1 C9C CONECT 1H8C 1 C8C CONECT 1H6C 1 C6C CONECT 1H5C 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 2H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C16 CONECT C13 4 C4 C12 C19 1H13 CONECT C16 4 C12 C17 C24 H16 CONECT C17 4 C16 C18 C26 C27 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C13 C18 1H19 2H19 CONECT C24 4 C16 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 3 C17 C25 O26 CONECT C27 4 C17 1H27 2H27 3H27 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 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT HO1 1 O1 CONECT 2H10 1 C10 CONECT 1H13 1 C13 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 1H3 2H3 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 1H9 2H9 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT N5 3 C5 C10 HN5 CONECT O1P 1 P1 CONECT O2P 2 P1 2HOP CONECT O3P 2 P1 3HOP 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 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT HN5 1 N5 CONECT HO4 1 O4 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HO9 1 O9 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P END HET EQP 41 HETNAM EQP (4-ACETAMIDO-2,4-DIDEOXY-D-GLYCERO-ALPHA-D-GALACTO-1- HETNAM 2 EQP OCTOPYRANOSYL)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 1H18 2H18 CONECT C19 4 C13 C18 1H19 2H19 CONECT C24 4 C16 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 3 C17 C25 O26 CONECT C27 4 C17 1H27 2H27 3H27 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 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT HO1 1 O1 END HET EQU 38 HETNAM EQU EQUILENIN FORMUL EQU C18 H18 O2 RESIDUE ERG 73 CONECT C1 4 C2 C10 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 O1 H3 CONECT C4 4 C3 C5 1H4 2H4 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 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C19 4 C10 1H19 2H19 3H19 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 1H21 2H21 3H21 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 1H26 2H26 3H26 CONECT C27 4 C25 1H27 2H27 3H27 CONECT C28 4 C24 1H28 2H28 3H28 CONECT O1 2 C3 HO1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 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 H1 C2 O1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 CC3 O3 CONECT O3 2 C3 HO3 CONECT CC3 4 C3 1H3 2H3 3H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CO4 CONECT CME 4 CO4 1H4 2H4 3H4 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 1H6 2H6 3H6 CONECT HOG 1 OGL CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HO3 1 O3 CONECT 1H3 1 CC3 CONECT 2H3 1 CC3 CONECT 3H3 1 CC3 CONECT H4 1 C4 CONECT 1H4 1 CME CONECT 2H4 1 CME CONECT 3H4 1 CME CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 END HET ERI 30 HETNAM ERI (4O)-ACETOXY-2-DEOXY-3-METHYLFUCOSE FORMUL ERI C9 H16 O5 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 C20 O6 CONECT O6 2 C6 HO6 CONECT C5 3 C17 C16 O5 CONECT O5 1 C5 CONECT C16 3 C5 C4 C15 CONECT C4 3 C16 C3 O4 CONECT O4 2 C4 C40 CONECT C40 4 O4 1H40 2H40 3H40 CONECT C3 3 C4 C2 H4 CONECT C2 3 C3 C1 H3 CONECT C15 3 C16 C12 C1 CONECT C1 3 C2 C15 H2 CONECT C12 3 C18 C15 O12 CONECT O12 1 C12 CONECT C19 3 C11 C20 C10 CONECT C10 4 C19 C9 C21 H10 CONECT C21 3 C10 O13 O10 CONECT O13 1 C21 CONECT O10 2 C21 C22 CONECT C22 4 O10 1H22 2H22 3H22 CONECT C20 3 C6 C19 C7 CONECT C7 4 C20 C8 O7 H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C10 C8 C13 O9 CONECT C13 4 C9 C14 1H13 2H13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT O9 2 C9 HO9 CONECT O7 2 C7 C1* CONECT C1* 4 O7 C2* O5* H1* CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C3* 4 C2* C4* N3* H3* CONECT N3* 3 C3* C7* C8* CONECT C7* 4 N3* 1H7* 2H7* 3H7* CONECT C8* 4 N3* 1H8* 2H8* 3H8* CONECT C4* 4 C3* O4* C5* H4* CONECT O4* 2 C4* H1 CONECT C5* 4 C4* C6* O5* H5* CONECT O5* 2 C1* C5* CONECT C6* 4 C5* 1H6* 2H6* 3H6* CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT HO9 1 O9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H7 1 C7 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT H1 1 O4* CONECT H5* 1 C5* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT 3H6* 1 C6* CONECT 1H7* 1 C7* CONECT 2H7* 1 C7* CONECT 3H7* 1 C7* CONECT 1H8* 1 C8* CONECT 2H8* 1 C8* CONECT 3H8* 1 C8* CONECT HO6 1 O6 CONECT H11 1 O11 CONECT H10 1 C10 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 1 C40 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- HETNAM 2 ERT DIOXO-4-{[2,3,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-RIBO HETNAM 3 ERT -HEXOPYRANOSYL]OXY}-1H,2H,3H,4H,6H,11H-TETRACENE-1- HETNAM 4 ERT CARBOXYLATE 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 1H7 2H7 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 1H34 2H34 3H34 CONECT C33 4 C8 1H33 2H33 3H33 CONECT C35 4 C12 1H35 2H35 3H35 CONECT O12 2 C11 HO12 CONECT O13 2 C12 HO13 CONECT C36 4 C13 C37 1H36 2H36 CONECT C30 4 C2 1H30 2H30 3H30 CONECT C32 4 C6 1H32 2H32 3H32 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 1H25 2H25 CONECT C26 4 C25 O9 C27 H26 CONECT O9 2 C22 C26 CONECT N1 3 C24 C28 C29 CONECT C27 4 C26 1H27 2H27 3H27 CONECT O8 2 C23 HO8 CONECT C28 4 N1 1H28 2H28 3H28 CONECT C14 4 O3 C15 O4 H14 CONECT C15 4 C14 C16 1H15 2H15 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 1H20 2H20 3H20 CONECT C29 4 N1 1H29 2H29 3H29 CONECT C21 4 C18 1H21 2H21 3H21 CONECT C37 4 C36 1H37 2H37 3H37 CONECT C31 4 C4 1H31 2H31 3H31 CONECT C19 4 C16 1H19 2H19 3H19 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT HO6 1 O6 CONECT HO8 1 O8 CONECT HO10 1 O10 CONECT HO12 1 O12 CONECT HO13 1 O13 END HET ERY 118 HETNAM ERY ERYTHROMYCIN A FORMUL ERY C37 H67 N1 O13 RESIDUE ESA 12 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 S 1H2 2H2 CONECT S 4 C2 O1 O2 O3 CONECT O1 1 S CONECT O2 2 S HO2 CONECT O3 1 S CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 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 1HN 2HN CONECT CA 4 N CB C 1HCA CONECT CB 4 CA CG 1HCB 2HCB CONECT CG 4 CB SD 1HCG 2HCG CONECT SD 2 CG CD CONECT C 3 CA O OXT CONECT O 1 C CONECT CD 4 SD CE 1HCD 2HCD CONECT CE 4 CD 1HCE 2HCE 3HCE CONECT OXT 2 C HXT CONECT 1HCE 1 CE CONECT 2HCE 1 CE CONECT 3HCE 1 CE CONECT 1HCD 1 CD CONECT 2HCD 1 CD CONECT 1HCG 1 CG CONECT 2HCG 1 CG CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT 1HCA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N 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 H HN2 CD CONECT CG 41HG 2HG SB CD CONECT SB 2 CG CA CONECT CD 4 N CG 2HD 1HD CONECT CA 4 SB 2HA 1HA C CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 2HD 1 CD CONECT 1HD 1 CD CONECT 2HA 1 CA CONECT 1HA 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 64 CONECT N1 3 H20 H21 C3 CONECT C3 3 N1 N2 C4 CONECT N2 3 C3 H12 H11 CONECT C4 3 C3 C9 C5 CONECT C9 3 C4 H5 C8 CONECT C8 3 C9 H6 C7 CONECT C7 3 C8 C6 C10 CONECT C6 3 C7 H8 C5 CONECT C5 3 C4 C6 H9 CONECT C10 4 C7 N11 C22 H10 CONECT N11 3 C10 C12 C15 CONECT C12 4 N11 C13 1H12 2H12 CONECT C13 4 C12 C14 2H13 1H13 CONECT C14 4 C13 C15 1H14 2H14 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 1H23 2H23 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 3H32 2H32 1H32 CONECT C42 4 C18 3H33 2H33 1H33 CONECT CL30 1 C30 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H28 1 C31 CONECT H29 1 C32 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H17 1 C17 CONECT H18 1 C18 CONECT 3H33 1 C42 CONECT 2H33 1 C42 CONECT 1H33 1 C42 CONECT 3H32 1 C41 CONECT 2H32 1 C41 CONECT 1H32 1 C41 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 2H13 1 C13 CONECT 1H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H10 1 C10 CONECT H8 1 C6 CONECT H9 1 C5 CONECT H12 1 N2 CONECT H11 1 N2 CONECT H20 1 N1 CONECT H21 1 N1 CONECT H5 1 C9 CONECT H6 1 C8 END HET ESH 64 HETNAM ESH 4- [(1R,3AS,4R,8AS,8BR)- 2- (4-CHLOROBENZYL)- 1- HETNAM 2 ESH ISOPROPYL- 3- OXODECAHYDROPYRROLO[3,4- A]PYRROLIZIN- HETNAM 3 ESH 4- YL]BENZENECARBOXIMIDAMIDE FORMUL ESH C26 H32 N4 O1 CL1 RESIDUE ESI 21 CONECT C0 3 C1 N1 N2 CONECT C1 3 C0 S2 C5 CONECT N1 3 C0 1HH1 2HH1 CONECT N2 3 C0 1HH2 2HH2 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 H6 C7 CONECT C7 3 C6 H7 C8 CONECT C8 3 C7 H8 C9 CONECT C9 3 C4 C8 I9 CONECT I9 1 C9 CONECT 1HH1 1 N1 CONECT 2HH1 1 N1 CONECT 1HH2 1 N2 CONECT 2HH2 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 N2 I1 S1 1+ RESIDUE ESL 45 CONECT C2 4 C3 C21 C12 H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 C10 C7 CONECT C6 4 C5 1H6 2H6 3H6 CONECT C7 4 C5 C8 O1 H7 CONECT O1 2 C7 HO1 CONECT C8 4 C7 C9 O2 H8 CONECT O2 2 C8 HO2 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C5 C9 C12 H10 CONECT C12 4 C2 C10 C14 H12 CONECT C14 4 C12 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 O3 CONECT O3 2 C18 HO3 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C2 C16 C20 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H2 1 C2 CONECT H20 1 C20 CONECT H19 1 C19 CONECT HO3 1 O3 CONECT H17 1 C17 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H12 1 C12 CONECT H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H8 1 C8 CONECT HO2 1 O2 CONECT H7 1 C7 CONECT HO1 1 O1 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 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C13 C15 C8 CH14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C13 C16 O17 CH17 CONECT C18 4 C13 1H18 2H18 3H18 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 1HC6 2HC6 CONECT C7 4 C6 C8 1HC7 2HC7 CONECT C8 4 C14 C7 C9 HC8 CONECT C9 4 C10 C11 C8 HC9 CONECT O17 2 C17 OH17 CONECT O3 2 C3 HO3 CONECT O2 2 C2 C19 CONECT C19 4 O2 1H19 2H19 3H19 CONECT HC1 1 C1 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT CH14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT CH17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT HC4 1 C4 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT OH17 1 O17 CONECT HO3 1 O3 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 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 C4 O3 CONECT O3 2 C3 P CONECT P 4 O3 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 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 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 3 C13 C16 O17 CONECT O17 1 C17 CONECT C18 4 C13 1H18 2H18 3H18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 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 1HH1 2HH1 CONECT N2 3 C0 1HH2 2HH2 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 H7 C8 CONECT C8 3 C7 H8 C9 CONECT C9 3 C4 C8 H9 CONECT 1HH1 1 N1 CONECT 2HH1 1 N1 CONECT 1HH2 1 N2 CONECT 2HH2 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 C6 O1 C2 CONECT C2 4 C1 C3 1H2C 2H2C CONECT C3 4 C2 C4 C10 H3 CONECT C4 4 C3 C5 C13 H4 CONECT C5 4 C4 C6 1H5C 2H5C CONECT C6 4 C1 C5 1H6C 2H6C CONECT C10 4 C3 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 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 1H19 2H19 CONECT C24 4 C16 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 3 C17 C25 O26 CONECT C27 4 C17 1H27 2H27 3H27 CONECT O1 1 C1 CONECT C18 4 C17 C19 1H18 2H18 CONECT O26 1 C26 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT H13 1 C13 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H12 1 C12 CONECT H16 1 C16 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H25 1 C25 CONECT 2H25 1 C25 END HET ESR 46 HETSYN ESR (13S)-13-METHYLDODECAHYDRO-1H-CYCLOPENTA[A] HETSYN 2 ESR PHENANTHRENE-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 C4 O3 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 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 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C13 C16 O17 H17 CONECT O17 2 C17 HO7 CONECT C18 4 C13 1H18 2H18 3H18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT HO7 1 O17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 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 1HH1 2HH1 CONECT N2 3 C0 1HH2 2HH2 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 H6 C7 CONECT C7 3 C6 H7 C8 CONECT C8 3 C7 H8 C9 CONECT C9 3 C4 C8 H9 CONECT 1HH1 1 N1 CONECT 2HH1 1 N1 CONECT 1HH2 1 N2 CONECT 2HH2 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 C43 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C42 CONECT C5 4 C4 O6 1H5 2H5 CONECT O6 2 C5 C7 CONECT C7 3 O6 O41 N8 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 C10 C40 H9 CONECT C10 3 C9 O39 N11 CONECT N11 3 C10 C12 HN11 CONECT C12 4 N11 C29 C13 H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 N17 1H16 2H16 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 1H24 2H24 CONECT C25 4 C24 1H25 2H25 3H25 CONECT C26 4 C23 1H26 2H26 3H26 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 1H31 2H31 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 1H40 2H40 3H40 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 1H5 1 C5 CONECT 2H5 1 C5 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT HN11 1 N11 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT HN17 1 N17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT HO27 1 O27 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 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, HETNAM 2 ESY 4S)-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 1H21 2H21 CONECT C22 4 C21 1H22 2H22 3H22 CONECT N23 3 C3 1H23 2H23 CONECT N24 3 C8 1H24 2H24 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 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H23 1 N23 CONECT 2H23 1 N23 CONECT 1H24 1 N24 CONECT 2H24 1 N24 END HET ET 44 HETNAM ET ETHIDIUM FORMUL ET C21 H20 N3 1+ RESIDUE ETA 11 CONECT CA 4 N 1HA 2HA CB CONECT N 3 CA 1HN 2HN CONECT CB 4 CA O 1HB 2HB CONECT O 2 CB HO CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HO 1 O END HET ETA 11 HETNAM ETA ETHANOLAMINE FORMUL ETA C2 H7 N1 O1 RESIDUE ETC 48 CONECT C22 4 C21 1H22 2H22 3H22 CONECT C21 4 C22 C11 1H21 2H21 CONECT C11 4 C21 C12 C9 H11 CONECT C12 4 C11 C13 1H12 2H12 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 1HC6 2HC6 CONECT C7 4 C8 C6 C20 HC7 CONECT C20 4 C7 C19 1H20 2H20 CONECT C19 4 C20 1H19 2H19 3H19 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 H25 1 O25 CONECT H23 1 O23 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC4 1 C4 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT HC7 1 C7 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 END HET ETC 48 HETNAM ETC (R,R)-5,11-CIS-DIETHYL-5,6,11,12-TETRAHYDROCHRYSENE-2, HETNAM 2 ETC 8-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 1H12 2H12 CONECT C22 4 C12 OH3 1H22 2H22 CONECT OH3 2 C22 C23 CONECT C13 4 C23 OH4 1H13 2H13 CONECT C23 4 OH3 C13 1H23 2H23 CONECT OH4 2 C13 C24 CONECT C14 4 C24 OH5 1H14 2H14 CONECT C24 4 OH4 C14 1H24 2H24 CONECT OH5 2 C14 C25 CONECT C15 4 C25 OH6 1H15 2H15 CONECT C25 4 OH5 C15 1H25 2H25 CONECT OH6 2 C15 C26 CONECT C26 4 OH6 1H26 2H26 3H26 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT HO2 1 OH2 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 1H2 2H2 CONECT O 2 C2 HO CONECT F1 1 C1 CONECT F2 1 C1 CONECT F3 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HO 1 O END HET ETF 9 HETNAM ETF TRIFLUOROETHANOL FORMUL ETF C2 H3 O1 F3 RESIDUE ETH 7 CONECT C1 3 C2 1H1 2H1 CONECT C2 4 C1 1H2 2H2 3H2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 END HET ETH 7 HETNAM ETH ETHYL GROUP FORMUL ETH C2 H5 RESIDUE ETI 8 CONECT C1 4 C2 I 1H1 2H1 CONECT C2 4 C1 1H2 2H2 3H2 CONECT I 1 C1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 END HET ETI 8 HETNAM ETI IODOETHANE FORMUL ETI C2 H5 I1 RESIDUE ETM 22 CONECT SD 2 C1 HSD CONECT C1 4 SD C2 1H1 2H1 CONECT C2 4 C1 N1 1H2 2H2 CONECT N1 5 C2 C3 C4 C5 HN1 CONECT C3 4 N1 1H3 2H3 3H3 CONECT C4 4 N1 1H4 2H4 3H4 CONECT C5 4 N1 1H5 2H5 3H5 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT HN1 1 N1 CONECT HSD 1 SD END HET ETM 22 HETNAM ETM 2-(TRIMETHYLAMMONIUM)ETHYL THIOL FORMUL ETM C5 H15 N1 S1 RESIDUE ETN 13 CONECT N 3 C C1 HN CONECT C 4 N 1H 2H 3H CONECT C1 4 N C2 1H1 2H1 CONECT C2 4 C1 1H2 2H2 3H2 CONECT HN 1 N CONECT 1H 1 C CONECT 2H 1 C CONECT 3H 1 C CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 END HET ETN 13 HETNAM ETN METHYLETHYLAMINE FORMUL ETN C3 H9 N1 RESIDUE ETO 10 CONECT CB 4 CA 1HB 2HB 3HB CONECT CA 4 CB O2 1HA 2HA CONECT O2 2 CA C CONECT C 2 O2 O CONECT O 1 C CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 3HB 1 CB CONECT 1HA 1 CA CONECT 2HA 1 CA END HET ETO 10 HETNAM ETO ETHOXYCARBONYL GROUP FORMUL ETO C3 H5 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 HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HN1 1 N1 CONECT HC7 1 C7 CONECT HC9 1 C9 CONECT HC12 1 C12 CONECT HC13 1 C13 CONECT HC14 1 C14 CONECT HC15 1 C15 CONECT HC16 1 C16 END HET ETP 41 HETNAM ETP 3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)- HETNAM 2 ETP PHENYLBORONIC ACID FORMUL ETP C16 H14 N1 O6 B1 S3 RESIDUE ETR 57 CONECT C1 4 C2 C6 C16 C17 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 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 1H16 2H16 3H16 CONECT C17 4 C1 1H17 2H17 3H17 CONECT C18 4 C5 1H18 2H18 3H18 CONECT C19 4 C9 1H19 2H19 3H19 CONECT C20 4 C13 1H20 2H20 3H20 CONECT C21 4 N C22 1H21 2H21 CONECT C22 4 C21 1H22 2H22 3H22 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 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 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 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 1HN3 2HN3 CONECT N14 3 C5 C18 HN4 CONECT C15 4 C7 1H15 2H15 3H15 CONECT O16 1 S8 CONECT O17 1 S8 CONECT C18 4 N14 C19 1H18 2H18 CONECT C19 4 C18 1H19 2H19 3H19 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT 1HN3 1 N13 CONECT 2HN3 1 N13 CONECT HN4 1 N14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 END HET ETS 35 HETNAM ETS (4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H- HETNAM 2 ETS THIENO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE FORMUL ETS C10 H16 N2 O4 S3 RESIDUE ETX 16 CONECT C2 4 C1 1H2 2H2 O2 CONECT O2 2 C2 C3 CONECT C3 4 O2 1H3 2H3 C4 CONECT C4 4 C3 1H4 2H4 3H4 CONECT O1 2 HO1 C1 CONECT C1 4 C2 O1 1H1 2H1 CONECT HO1 1 O1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 END HET ETX 16 HETNAM ETX 2-ETHOXYETHANOL FORMUL ETX C4 H10 O2 RESIDUE EU 1 CONECT EU 0 END HET EU 1 HETNAM EU EUROPIUM ION FORMUL EU EU1 2+ RESIDUE EU3 1 CONECT EU 0 END HET EU3 1 HETNAM EU3 EUROPIUM (III) ION FORMUL EU3 EU1 3+ RESIDUE EUD 40 CONECT C1 4 C2 C12 1H1 2H1 CONECT C2 4 C1 C3 C8 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 1H4 2H4 3H4 CONECT C5 4 C3 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C2 C7 C9 C10 CONECT C9 4 C8 1H9 2H9 3H9 CONECT C10 4 C8 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C1 C11 C13 1H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 3 C13 1H15 2H15 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 END HET EUD 40 HETNAM EUD EUDESMANE CATION FORMUL EUD C15 H25 1+ 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 1H8 2H8 CONECT C9 4 O3 1H9 2H9 3H9 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 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT HO4 1 O4 END HET EUG 21 HETNAM EUG 2-METHOXY-4-VINYL-PHENOL FORMUL EUG C9 H10 O2 RESIDUE EYS 15 CONECT N 42H 1H CA 3H CONECT CA 4 N CB C HA CONECT CB 4 CA SG 2HB 1HB CONECT SE 2 SG HE CONECT SG 2 CB SE CONECT C 3 CA O H CONECT O 1 C CONECT 3H 1 N CONECT 2H 1 N CONECT 1H 1 N CONECT HA 1 CA CONECT 2HB 1 CB CONECT 1HB 1 CB CONECT HE 1SE CONECT H 1 C END HET EYS 15 HETNAM EYS S-SELANYLCYSTEINAL FORMUL EYS C3 H8 N1 O1 S1 SE1 1+ RESIDUE F 1 CONECT F 0 END HET F 1 HETNAM F FLUORIDE ION FORMUL F F1 1- RESIDUE F09 30 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 1H8 2H8 C9 CONECT C9 4 C8 1H9 2H9 OXT CONECT OXT 2 C9 HXT CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT HXT 1 OXT END HET F09 30 HETNAM F09 NONAN-1-OL FORMUL F09 C9 H20 O1 RESIDUE F11 71 CONECT C1 3 C2 C6 N7 CONECT C2 3 C1 C3 C10 CONECT C3 4 C2 C4 1H3C 2H3C CONECT C4 4 C3 C5 1H4C 2H4C CONECT C5 4 C4 C6 1H5C 2H5C CONECT C6 4 C1 C5 1H6C 2H6C 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 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C24 1H21 2H21 CONECT C24 4 C21 C25 1H24 2H24 CONECT C25 4 N11 C24 1H25 2H25 CONECT C26 3 C31 N32 C27 CONECT C27 3 C26 C28 C35 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 4 C29 C31 1H30 2H30 CONECT C31 4 C26 C30 1H31 2H31 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 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H11 1 N11 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H15 1 C15 CONECT H16 1 C16 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H36 1 N36 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT H42 1 C42 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 END HET F11 71 HETNAM F11 N,N'-DI-1,2,3,4-TETRAHYDROACRIDIN-9-YLPENTANE-1,5- HETNAM 2 F11 DIAMINE 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 1H12 2H12 3H12 CONECT HO8 1 O8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 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 C4 O2 O3 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 H26 H1 C8 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 H13 1 C15 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H9 1 C3 CONECT H10 1 C3 CONECT H7 1 C2 CONECT H8 1 C2 CONECT H3 1 C13 CONECT H4 1 C13 CONECT H36 1 C12 CONECT H37 1 C12 CONECT H34 1 C11 CONECT H6 1 C11 CONECT H33 1 C10 CONECT H5 1 C10 CONECT H30 1 C9 CONECT H31 1 C9 CONECT H27 1 C7 CONECT H2 1 C7 CONECT H26 1 C6 CONECT H1 1 C6 CONECT H28 1 C8 CONECT H29 1 C8 CONECT H24 1 C5 CONECT H25 1 C5 CONECT H22 1 C4 CONECT H23 1 C4 CONECT HO2 1 O2 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 H15 1 C15 CONECT H12 1 C12 CONECT H13 1 C13 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 1H20 2H20 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 1H35 2H35 CONECT N40 3 C33 1H40 2H40 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 1H7C 2H7C 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 H6 1 C6 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H25 1 N25 CONECT H26 1 C26 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT H31 1 N31 CONECT H32 1 C32 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H40 1 N40 CONECT 2H40 1 N40 CONECT H46 1 C46 CONECT H50 1 C50 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H72 1 C72 CONECT H74 1 N74 CONECT H62 1 C62 CONECT H66 1 C66 CONECT H63 1 C63 CONECT H65 1 C65 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) HETNAM 2 F17 PHENYL]ACETYL}-L-PHENYLALANYL-4-(1,1-DIOXIDO-3-OXO-2, HETNAM 3 F17 3-DIHYDROISOTHIAZOL-5-YL)-L-PHENYLALANINAMIDE FORMUL F17 C32 H29 N5 O9 S2 RESIDUE F18 26 CONECT C3 3 C1 C6 O3 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 N20 N16 CONECT N16 3 C19 1H16 2H16 CONECT N20 3 C19 N17 H20 CONECT N17 2 N20 C15 CONECT C15 3 C14 N17 N18 CONECT N18 3 C15 1H18 2H18 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H3 1 O3 CONECT H6 1 C6 CONECT H2 1 C2 CONECT 1H18 1 N18 CONECT 2H18 1 N18 CONECT H20 1 N20 CONECT 1H16 1 N16 CONECT 2H16 1 N16 END HET F18 26 HETNAM F18 4-[(E)-(3,5-DIAMINO-1H-PYRAZOL-4-YL)DIAZENYL]PHENOL FORMUL F18 C9 H10 N6 O1 RESIDUE F1G 29 CONECT F18 1 C15 CONECT C15 4 F18 C12 F16 F17 CONECT F16 1 C15 CONECT F17 1 C15 CONECT C12 3 C15 N13 C9 CONECT C9 3 C12 C10 C8 CONECT C10 3 C9 N14 S11 CONECT N14 3 C10 C19 N13 CONECT C19 4 N14 1H19 2H19 3H19 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 1H3 2H3 CONECT C2 4 C3 S1 1H2 2H2 CONECT S1 2 C2 HS1 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT H8 1 C8 CONECT HN4 1 N4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HS1 1 S1 END HET F1G 29 HETNAM F1G 1-METHYL-3-TRIFLUOROMETHYL-1H-THIENO[2,3-C]PYRAZOLE-5- HETNAM 2 F1G CARBOXYLIC ACID (2-MERCAPTO-ETHYL)-AMIDE FORMUL F1G C10 H10 N3 O1 F3 S2 RESIDUE F1P 29 CONECT C1 4 C2 O1 1H1 2H1 CONECT C2 4 C1 O6 O2 C3 CONECT C3 4 C2 O3 C4 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 C6 H5 CONECT C6 4 C5 O6 1H6 2H6 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 HO5 1 O5 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO2 1 O2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 END HET F1P 29 HETSYN F1P BETA-D-FRUCTOPYRANOSE-1-PHOSPHATE, ((2R,3S,4R,5R)- HETSYN 2 F1P TETRAHYDRO-2,3,4,5-TETRAHYDROXY-2H-PYRAN-2-YL)METHYL HETSYN 3 F1P DIHYDROGEN PHOSPHATE HETNAM F1P 1-O-PHOSPHONO-BETA-D-FRUCTOPYRANOSE FORMUL F1P C6 H13 O9 P1 RESIDUE F20 67 CONECT C1 4 H1 C2 S5 C11 CONECT C2 4 C1 1H2C 2H2C C3 CONECT C3 3 C2 N4 O9 CONECT N4 3 C3 H4 S5 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 H12 C13 CONECT C13 3 C12 H13 C14 CONECT C14 3 C13 C15 C21 CONECT C15 3 C14 H15 C16 CONECT C16 3 C11 C15 H16 CONECT C21 4 C14 1H21 2H21 C22 CONECT C22 4 C21 H22 C25 N45 CONECT C25 3 C22 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 1H27 2H27 CONECT N45 3 C22 H45 C47 CONECT C47 3 N45 C48 O49 CONECT C48 4 C47 H48 N51 C4 CONECT O49 1 C47 CONECT N51 3 C48 H51 C67 CONECT C4 4 C48 1H4C 2H4C C5 CONECT C5 3 C4 C30 C34 CONECT C30 3 C5 H30 C31 CONECT C31 3 C30 H31 C6 CONECT C6 3 C31 H6 C33 CONECT C33 3 C6 H33 C34 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 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT H4 1 N4 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H22 1 C22 CONECT H45 1 N45 CONECT 1H27 1 N27 CONECT 2H27 1 N27 CONECT H48 1 C48 CONECT H51 1 N51 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT H30 1 C30 CONECT H34 1 C34 CONECT H31 1 C31 CONECT H6 1 C6 CONECT H33 1 C33 CONECT H74 1 C74 CONECT H78 1 C78 CONECT H75 1 C75 CONECT H76 1 C76 CONECT H77 1 C77 END HET F20 67 HETSYN F20 ISOTHIAZOLIDINONE ANALOG HETNAM F20 N-BENZOYL-L-PHENYLALANYL-4-[(5S)-1,1-DIOXIDO-3- HETNAM 2 F20 OXOISOTHIAZOLIDIN-5-YL]-L-PHENYLALANINAMIDE FORMUL F20 C28 H28 N4 O6 S1 RESIDUE F23 71 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C1 3 O1 O2 C2 CONECT C2 4 C1 H2A H2B C3 CONECT C3 4 C2 H3A H3B C4 CONECT C4 4 C3 H4A H4B C5 CONECT C5 4 C4 H5A H5B C6 CONECT C6 4 C5 H6A H6B C7 CONECT C7 4 C6 H7A H7B C8 CONECT C8 4 C7 H8A H8B C9 CONECT C9 4 C8 H9A H9B C10 CONECT C10 4 C9 1H10 C11 2H10 CONECT C11 4 C10 1H11 C12 2H11 CONECT C12 4 C11 1H12 C13 2H12 CONECT C13 4 C12 1H13 C14 2H13 CONECT C14 4 C13 1H14 C15 2H14 CONECT C15 4 C14 1H15 C16 2H15 CONECT C16 4 C15 1H16 C17 2H16 CONECT C17 4 C16 1H17 C18 2H17 CONECT C18 4 C17 1H18 C19 2H18 CONECT C19 4 C18 1H19 C20 2H19 CONECT C20 4 C19 1H20 C21 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 1H23 2H23 3H23 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 1H10 1 C10 CONECT 1H11 1 C11 CONECT 1H12 1 C12 CONECT 1H13 1 C13 CONECT 1H14 1 C14 CONECT 1H15 1 C15 CONECT 1H16 1 C16 CONECT 1H17 1 C17 CONECT 1H18 1 C18 CONECT 1H19 1 C19 CONECT 1H20 1 C20 CONECT 1H23 1 C23 CONECT HO2 1 O2 CONECT 2H10 1 C10 CONECT 2H11 1 C11 CONECT 2H12 1 C12 CONECT 2H13 1 C13 CONECT 2H14 1 C14 CONECT 2H15 1 C15 CONECT 2H16 1 C16 CONECT 2H17 1 C17 CONECT 2H18 1 C18 CONECT 2H19 1 C19 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 2H23 1 C23 CONECT 3H23 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 C6 O1 CONECT O1 1 C3 CONECT C6 4 C3 C9 1H6 2H6 CONECT C9 4 C6 C12 C21 H9 CONECT C21 4 C9 1H21 2H21 3H21 CONECT C12 4 C9 C14 1H12 2H12 CONECT C14 4 C12 C16 C7 H14 CONECT C7 4 C14 1H7 2H7 3H7 CONECT C16 4 C14 C18 1H16 2H16 CONECT C18 4 C16 C13 C20 H18 CONECT C13 4 C18 1H13 2H13 3H13 CONECT C20 4 C18 C11 1H20 2H20 CONECT C11 4 C20 C10 1H11 2H11 CONECT C10 4 C11 C5 1H10 2H10 CONECT C5 4 C10 C2 1H5 2H5 CONECT C2 4 C5 O6 C1 H2 CONECT O6 2 C2 HO6 CONECT C1 4 C2 C4 C8 H1 CONECT C4 4 C1 O5 1H4 2H4 CONECT O5 2 C4 HO5 CONECT C8 3 C1 O2 H8 CONECT O2 1 C8 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H2 1 C2 CONECT HO6 1 O6 CONECT H1 1 C1 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT HO5 1 O5 CONECT H8 1 C8 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H14 1 C14 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H9 1 C9 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO4 1 O4 END HET F24 57 HETNAM F24 (3R,5S,7R,12S,13R)-13-FORMYL-12,14-DIHYDROXY-3,5,7- HETNAM 2 F24 TRIMETHYLTETRADECANOIC ACID FORMUL F24 C18 H34 O5 RESIDUE F25 58 CONECT O21 1 C20 CONECT C20 3 O21 C22 N19 CONECT N19 3 C20 C23 C17 CONECT C23 4 N19 1H23 2H23 C24 CONECT C24 3 C23 C32 C25 CONECT C32 3 C24 H25 C31 CONECT C31 3 C32 H26 C30 CONECT C30 3 C31 F29 C26 CONECT F29 1 C30 CONECT C26 3 C30 H28 C25 CONECT C25 3 C24 C26 H29 CONECT C17 4 N19 H17 C18 C16 CONECT C16 4 C17 H16 C15 C22 CONECT C15 4 C16 H15 N11 C14 CONECT N11 3 C15 C12 C10 CONECT C12 4 N11 1H12 2H12 C13 CONECT C13 4 C12 1H13 2H13 C14 CONECT C14 4 C15 C13 2H14 1H14 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 H12 HN1 CONECT N2 3 C3 H23 HN2 CONECT C22 4 C20 C16 C10 H22 CONECT C18 4 C17 H18 F33 F32 CONECT F33 1 C18 CONECT F32 1 C18 CONECT H22 1 C22 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 N1 CONECT HN1 1 N1 CONECT H23 1 N2 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 2H14 1 C14 CONECT 1H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H29 1 C25 CONECT H28 1 C26 CONECT H26 1 C31 CONECT H25 1 C32 END HET F25 58 HETNAM F25 AMINO{4-[(1S,3AS,4R,8AS,8BR)-1-(DIFLUOROMETHYL)-2-(4- HETNAM 2 F25 FLUOROBENZYL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN- HETNAM 3 F25 4-YL]PHENYL}METHANIMINIUM FORMUL F25 C24 H26 N4 O1 F3 RESIDUE F29 45 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 N3 H2 CONECT N3 3 C2 C4 N7 CONECT C4 3 N3 C9 C5 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 C16 C12 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 C27 C24 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 1H30 2H30 CONECT C3 4 N29 C7 1H3 2H3 CONECT C7 3 C3 C17 H7 CONECT C17 3 C7 1H17 2H17 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H7 1 C7 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H30 1 N30 CONECT 2H30 1 N30 CONECT H22 1 C22 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 END HET F29 45 HETSYN F29 FR296110 HETNAM F29 1-ALLYL-5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H- HETNAM 2 F29 PYRAZOLO[3,4-C]PYRIDAZIN-3-AMINE FORMUL F29 C21 H17 N7 RESIDUE F2B 34 CONECT C01 3 C02 C06 CH01 CONECT C02 3 C01 C03 CH02 CONECT C03 3 C02 C04 S11 CONECT C04 3 C03 C05 CH04 CONECT C05 3 C04 C06 CH05 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 NH09 CONECT C10 4 N09 C15 1H10 2H10 CONECT S11 4 C03 NP2 O13 O14 CONECT NP2 3 S11 1HNP 2HNP CONECT O13 1 S11 CONECT O14 1 S11 CONECT C15 3 C10 C16 C20 CONECT C16 3 C15 C17 CH16 CONECT C17 3 C16 C18 CH17 CONECT C18 3 C17 C19 CH18 CONECT C19 3 C18 C20 F21 CONECT C20 3 C15 C19 F22 CONECT F21 1 C19 CONECT CH18 1 C18 CONECT CH17 1 C17 CONECT CH16 1 C16 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT NH09 1 N09 CONECT CH01 1 C01 CONECT CH02 1 C02 CONECT CH04 1 C04 CONECT CH05 1 C05 CONECT 1HNP 1 NP2 CONECT 2HNP 1 NP2 CONECT F22 1 C20 END HET F2B 34 HETNAM F2B N-(2,3-DIFLUORO-BENZYL)-4-SULFAMOYL-BENZAMIDE FORMUL F2B C14 H12 N2 O3 F2 S1 RESIDUE F2G 76 CONECT O22 2 C21 H22 CONECT C21 4 O22 N1 O23 H21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 1H24 2H24 CONECT C25 4 C24 C30 C26 H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 4 C25 C29 1H30 2H30 CONECT N1 3 C21 C2 HN1 CONECT C2 4 N1 C3 C6 H2 CONECT C3 4 C2 C5 C4 H3 CONECT C5 4 C3 1H5 2H5 3H5 CONECT C4 4 C3 1H4 2H4 3H4 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 1H10 2H10 3H10 CONECT C11 4 C9 O12 N13 H11 CONECT O12 2 C11 H12 CONECT N13 3 C11 C14 H13 CONECT C14 4 N13 C15 C19 H14 CONECT C19 4 C14 C31 O20 H19 CONECT C31 4 C19 1H31 2H31 3H31 CONECT O20 2 C19 H20 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 O17 O18 H16 CONECT O17 2 C16 H17 CONECT O18 2 C16 H18 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H21 1 C21 CONECT H22 1 O22 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H25 1 C25 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT H11 1 C11 CONECT H12 1 O12 CONECT H13 1 N13 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H16 1 C16 CONECT H17 1 O17 CONECT H18 1 O18 CONECT H19 1 C19 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT H20 1 O20 END HET F2G 76 HETNAM F2G 3-(2-{2-[(CYCLOHEXYLMETHOXY-HYDRO-METHYL)-AMINO]-1- HETNAM 2 F2G HYDROXY-3-METHYL-BUTYLAMINO}-1-HYDROXY-PROPYLAMINO)- HETNAM 3 F2G PENTANE-1,1,4-TRIOL FORMUL F2G C21 H45 N3 O7 RESIDUE F2O 3 CONECT FE1 1 O CONECT FE2 1 O CONECT O 2FE1 FE2 END HET F2O 3 HETNAM F2O MU-OXO-DIIRON(III) FORMUL F2O O1 FE2 4+ RESIDUE F2P 36 CONECT P1 4 O1 O11 O12 O13 CONECT O1 2 P1 C1 CONECT C1 4 O1 C2 1H1C 2H1C 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 1H6C 2H6C 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 1H1C 1 C1 CONECT 2H1C 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 1H6C 1 C6 CONECT 2H6C 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 1H2C 2H2C 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 1H21 2H21 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 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT H4 1 N4 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H22 1 C22 CONECT H45 1 N45 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H6 1 C6 CONECT H11 1 N11 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H24 1 C24 CONECT H20 1 C20 END HET F32 56 HETNAM F32 (5S)-5-{4-[(2S)-2-(1H-BENZIMIDAZOL-2-YL)-2-(1,3- HETNAM 2 F32 BENZOTHIAZOL-2-YLAMINO)ETHYL]PHENYL}ISOTHIAZOLIDIN-3- HETNAM 3 F32 ONE 1,1-DIOXIDE 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 CAJ OAM 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 NAQ NAT CONECT NAT 3 CAP CAS HAT CONECT CAS 3 NAT NAR CAU 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 HAT 1 NAT CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAA 1 CAA END HET F3F 33 HETNAM F3F S-[5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOL-3-YL] 5- HETNAM 2 F3F (PHENYLETHYNYL)FURAN-2-CARBOTHIOATE FORMUL F3F C16 H8 N3 O2 F3 S1 RESIDUE F3G 60 CONECT O22 1 C21 CONECT C21 3 O22 N1 O23 CONECT O23 2 C21 C24 CONECT C24 4 O23 1H24 2H24 C25 CONECT C25 3 C24 C30 C26 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 C6 H2 C3 CONECT C3 4 C2 H3 C5 C4 CONECT C5 4 C3 1H5 2H5 3H5 CONECT C4 4 C3 1H4 2H4 3H4 CONECT C6 3 C2 N8 O7 CONECT O7 1 C6 CONECT N8 3 C6 C9 HN8 CONECT C9 4 N8 C11 H9 C10 CONECT C10 4 C9 1H10 2H10 3H10 CONECT C11 3 C9 N13 O12 CONECT O12 1 C11 CONECT N13 3 C11 C14 H13 CONECT C14 4 N13 C15 H14 C19 CONECT C19 3 C14 O20 C31 CONECT C31 4 C19 1H31 2H31 3H31 CONECT O20 1 C19 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 3 C15 O17 O18 CONECT O17 2 C16 H17 CONECT O18 1 C16 CONECT H17 1 O17 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H14 1 C14 CONECT H13 1 N13 CONECT H9 1 C9 CONECT HN8 1 N8 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H3 1 C3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 END HET F3G 60 HETNAM F3G 3-[2-(2-BENZYLOXYCARBONYLAMINO-3-METHYL-BUTYRYLAMINO)- HETNAM 2 F3G PROPIONYLAMINO]-4-OXO-PENTANOIC ACID FORMUL F3G C21 H29 N3 O7 RESIDUE F3S 7 CONECT FE1 3 S1 S2 S3 CONECT FE3 3 S1 S3 S4 CONECT FE4 3 S2 S3 S4 CONECT S1 2FE1 FE3 CONECT S2 2FE1 FE4 CONECT S3 3FE1 FE3 FE4 CONECT S4 2FE3 FE4 END HET F3S 7 HETNAM F3S FE3-S4 CLUSTER FORMUL F3S FE3 S4 1+ RESIDUE F42 88 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 2 C4A C5A CONECT C5A 3 C5 C6 C9A CONECT C6 3 C5A C7 H6 CONECT C7 3 C6 HC7 C8 CONECT C8 3 C7 O8M C9 CONECT O8M 2 C8 1HM8 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* 1H1* 2H1* 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* 1H5* 2H5* CONECT O5* 2 C5* P CONECT P 4 O5* O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P C1I CONECT C1I 4 O3P C2I C3I 1H1I CONECT C2I 4 C1I 1H2I 2H2I 3H2I CONECT C3I 3 C1I O3I N1H CONECT O3I 1 C3I CONECT N1H 3 C3I C1H 1HNH CONECT C1H 4 N1H C2H C3H 1H1H CONECT C2H 3 C1H O2U O2T CONECT O2U 2 C2H HXU CONECT O2T 1 C2H CONECT C3H 4 C1H C4H 1H3H 2H3H CONECT C4H 4 C3H C5H 1H4H 2H4H CONECT C5H 3 C4H O5H N1G CONECT O5H 1 C5H CONECT N1G 3 C5H C1G 1HNG CONECT C1G 4 N1G C2G C3G 1H1G CONECT C2G 3 C1G O2V O2W CONECT O2V 2 C2G HXV CONECT O2W 1 C2G CONECT C3G 4 C1G C4G 1H3G 2H3G CONECT C4G 4 C3G C5G 1H4G 2H4G CONECT C5G 3 C4G O6G O7G CONECT O6G 2 C5G HXT CONECT O7G 1 C5G CONECT 1H1I 1 C1I CONECT 1H2I 1 C2I CONECT 2H2I 1 C2I CONECT 3H2I 1 C2I CONECT 1HNH 1 N1H CONECT 1H1H 1 C1H CONECT HXU 1 O2U CONECT 1H3H 1 C3H CONECT 2H3H 1 C3H CONECT 1H4H 1 C4H CONECT 2H4H 1 C4H CONECT 1HNG 1 N1G CONECT 1H1G 1 C1G CONECT HXV 1 O2V CONECT 1H3G 1 C3G CONECT 2H3G 1 C3G CONECT 1H4G 1 C4G CONECT 2H4G 1 C4G CONECT HXT 1 O6G CONECT HN3 1 N3 CONECT H6 1 C6 CONECT HC7 1 C7 CONECT 1HM8 1 O8M CONECT H9 1 C9 CONECT 1H1* 1 C1* CONECT 2H1* 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOP 1 O2P END HET F42 88 HETNAM F42 COENZYME F420 FORMUL F42 C29 H35 N5 O18 P1 RESIDUE F43 111 CONECT NI 4 N A N B N C N D CONECT N A 3NI C1A C4A CONECT CHA 4 C1A C4D 1HHA 2HHA CONECT C1A 3 N A CHA C2A CONECT C2A 4 C1A C3A C5A C9A CONECT C3A 4 C2A C4A CAA H3A CONECT C4A 4 N A C3A CHB H4A CONECT C5A 4 C2A C6A 1H5A 2H5A CONECT C6A 3 C5A O7A N8A CONECT O7A 1 C6A CONECT N8A 3 C6A 1HN8 2HN8 CONECT C9A 4 C2A 1H9A 2H9A 3H9A CONECT CAA 4 C3A CBA 1HAA 2HAA CONECT CBA 4 CAA CCA 1HBA 2HBA CONECT CCA 3 CBA ODA OEA CONECT ODA 2 CCA HOA CONECT OEA 1 CCA CONECT N B 3NI C1B C4B CONECT CHB 4 C4A C1B 1HHB 2HHB CONECT C1B 4 N B CHB C2B N5B CONECT C2B 4 C1B C3B C8B C9B CONECT C3B 4 C2B C4B CAB H3B CONECT C4B 4 N B C3B CHC H4B CONECT N5B 3 C1B C6B HN5 CONECT C6B 3 N5B O7B C8B CONECT O7B 1 C6B CONECT C8B 4 C2B C6B 1H8B 2H8B CONECT C9B 4 C2B 1H9B 2H9B 3H9B CONECT CAB 4 C3B CBB 1HAB 2HAB CONECT CBB 4 CAB CCB 1HBB 2HBB CONECT CCB 3 CBB ODB OEB CONECT ODB 2 CCB HOB CONECT OEB 1 CCB CONECT N C 3NI C1C C4C CONECT CHC 3 C4B C1C HHC CONECT C1C 3 N C CHC C2C CONECT C2C 4 C1C C3C C5C H2C CONECT C3C 4 C2C C4C C8C H3C CONECT C4C 3 N C C3C CHD CONECT C5C 4 C2C C6C 1H5C 2H5C CONECT C6C 3 C5C O7C O8C CONECT O7C 2 C6C HO7 CONECT O8C 1 C6C CONECT C8C 4 C3C C9C 1H8C 2H8C CONECT C9C 4 C8C CAC 1H9C 2H9C CONECT CAC 3 C9C OBC OCC CONECT OBC 1 CAC CONECT OCC 2 CAC HOC CONECT N D 3NI C1D C4D CONECT CHD 3 C4C C1D C7D CONECT C1D 3 N D CHD C2D CONECT C2D 3 C1D C3D C5D CONECT C3D 3 C2D C4D C9D CONECT C4D 3 CHA N D C3D CONECT C5D 4 C2D C6D 1H5D 2H5D CONECT C6D 4 C5D C7D 1H6D 2H6D CONECT C7D 3 CHD C6D O8D CONECT O8D 1 C7D CONECT C9D 4 C3D CAD 1H9D 2H9D CONECT CAD 3 C9D OBD OCD CONECT OBD 1 CAD CONECT OCD 2 CAD HOD CONECT 1HHA 1 CHA CONECT 2HHA 1 CHA CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 1HN8 1 N8A CONECT 2HN8 1 N8A CONECT 1H9A 1 C9A CONECT 2H9A 1 C9A CONECT 3H9A 1 C9A CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT HOA 1 ODA CONECT 1HHB 1 CHB CONECT 2HHB 1 CHB CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT HN5 1 N5B CONECT 1H8B 1 C8B CONECT 2H8B 1 C8B CONECT 1H9B 1 C9B CONECT 2H9B 1 C9B CONECT 3H9B 1 C9B CONECT 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT HOB 1 ODB CONECT HHC 1 CHC CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT 1H5C 1 C5C CONECT 2H5C 1 C5C CONECT HO7 1 O7C CONECT 1H8C 1 C8C CONECT 2H8C 1 C8C CONECT 1H9C 1 C9C CONECT 2H9C 1 C9C CONECT HOC 1 OCC CONECT 1H5D 1 C5D CONECT 2H5D 1 C5D CONECT 1H6D 1 C6D CONECT 2H6D 1 C6D CONECT 1H9D 1 C9D CONECT 2H9D 1 C9D CONECT HOD 1 OCD END HET F43 111 HETNAM F43 FACTOR 430 FORMUL F43 C42 H49 N6 O13 NI1 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 1HH3 2HH3 3HH3 CONECT 1HH3 1 CH3 CONECT 2HH3 1 CH3 CONECT 3HH3 1 CH3 CONECT HX1 1 OX1 END HET F50 9 HETNAM F50 ETHANEPEROXOIC ACID FORMUL F50 C2 H4 O3 RESIDUE F6B 34 CONECT C01 3 C02 C06 CH01 CONECT C02 3 C01 C03 CH02 CONECT C03 3 C02 C04 S11 CONECT C04 3 C03 C05 CH04 CONECT C05 3 C04 C06 CH05 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 NH09 CONECT C10 4 N09 C15 1H10 2H10 CONECT S11 4 C03 NP2 O13 O14 CONECT NP2 3 S11 1HNP 2HNP 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 CH17 CONECT C18 3 C17 C19 CH18 CONECT C19 3 C18 C20 CH19 CONECT C20 3 C15 C19 F22 CONECT F21 1 C16 CONECT CH18 1 C18 CONECT CH17 1 C17 CONECT CH19 1 C19 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT NH09 1 N09 CONECT CH01 1 C01 CONECT CH02 1 C02 CONECT CH04 1 C04 CONECT CH05 1 C05 CONECT 1HNP 1 NP2 CONECT 2HNP 1 NP2 CONECT F22 1 C20 END HET F6B 34 HETNAM F6B N-(2,6-DIFLOURO-BENZYL)-4-SULFAMOYL-BENZAMIDE FORMUL F6B C14 H12 N2 O3 F2 S1 RESIDUE F6P 29 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 1H1 2H1 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 1H6 2H6 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P END HET F6P 29 HETNAM F6P FRUCTOSE-6-PHOSPHATE FORMUL F6P C6 H13 O9 P1 RESIDUE F6R 27 CONECT C1 4 C2 O1 1H1C 2H1C 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 1H6C 2H6C 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 1 P CONECT O2P 1 P CONECT O3P 1 P CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT H1 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HA 1 O3 CONECT H5 1 C5 CONECT HB 1 O4 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT HC 1 O5 END HET F6R 27 HETNAM F6R FRUCTOSE -6-PHOSPHATE FORMUL F6R C6 H11 O9 P1 RESIDUE F83 40 CONECT O1 2 HO1 C1 CONECT C1 4 O1 1H1 2H1 C2 CONECT C2 4 C1 H2 N1 C10 CONECT N1 3 C2 HN1 C3 CONECT C3 4 N1 1H3 2H3 C4 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 H5 C6 CONECT C6 3 C5 C7 S1 CONECT C7 3 C6 H7 C8 CONECT C8 3 C7 H8 C9 CONECT C9 3 C4 C8 C10 CONECT C10 4 C2 C9 1H10 2H10 CONECT S1 4 C6 O2 O3 N2 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N2 3 S1 HN2 C11 CONECT C11 3 N2 C12 C16 CONECT C12 3 C11 H12 C13 CONECT C13 3 C12 H13 C14 CONECT C14 3 C13 C15 CL1 CONECT C15 3 C14 H15 C16 CONECT C16 3 C11 C15 H16 CONECT CL1 1 C14 CONECT HO1 1 O1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 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, HETSYN 2 F83 3,4-TETRAHYDROISOQUINOLINE HETNAM F83 (3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4- HETNAM 2 F83 TETRAHYDROISOQUINOLINE-7-SULFONAMIDE FORMUL F83 C16 H17 N2 O3 CL1 S1 RESIDUE F89 61 CONECT C1 3 N2 C1A O1A CONECT O1A 1 C1 CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 N4 C3M CONECT C3M 4 C3 1H3M 2H3M 3H3M 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 1H11 2H11 CONECT N12 3 C11 C13 2HN1 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 1H19 2H19 CONECT C 3 C16 N O CONECT O 1 C CONECT N 3 C19 C CA CONECT CA 4 N CB CT HA CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD 2HOE CONECT HN2 1 N2 CONECT 1H3M 1 C3M CONECT 2H3M 1 C3M CONECT 3H3M 1 C3M CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 2HN1 1 N12 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT HA 1 CA CONECT HO2 1 O2 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 2HOE 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 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 1H9 2H9 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 1HB1 2HB1 CONECT CG1 4 CB1 CD1 1HG1 2HG1 CONECT CD1 3 CG1 OE1 OE2 CONECT N1 3 C2 C8A HN1 CONECT NA2 3 C2 1HA2 2HA2 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 1HOE CONECT OE2 1 CD1 CONECT H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 CONECT HA1 1 CA1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT HN1 1 N1 CONECT 1HA2 1 NA2 CONECT 2HA2 1 NA2 CONECT H10 1 N10 CONECT HNP 1 NP1 CONECT H21 1 O21 CONECT 1HOE 1 OE1 END HET FA 51 HETNAM FA FOLIC ACID FORMUL FA C19 H19 N7 O6 RESIDUE FA1 22 CONECT C2 4 C1 1H2C 2H2C C3 CONECT C3 4 C2 O3 H3 C4 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 H4 C5 CONECT O4 2 C4 HA CONECT C5 3 C4 H5 C6 CONECT C6 3 C5 C1 H6 CONECT C 3 C1 O1 O2 CONECT O1 2 C H1 CONECT O30 2 C1 H30 CONECT O2 1 C CONECT C1 4 C2 C6 C O30 CONECT H6 1 C6 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT H30 1 O30 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HA 1 O4 CONECT HB 1 O3 CONECT H1 1 O1 END HET FA1 22 HETNAM FA1 2,3 -ANHYDRO-QUINIC ACID FORMUL FA1 C7 H10 O5 RESIDUE FA2 33 CONECT P 4 O3* O1P O3P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3* 2 P C3* CONECT N9 3 C1* C8 C4 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 H2 N1 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 N6 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 O2* H2* C1* C3* CONECT C4* 4 O4* 1H4* 2H4* C3* CONECT O4* 2 C4* C1* CONECT C1* 4 N9 C2* O4* H1* CONECT C3* 4 O3* C2* C4* H3* CONECT O2* 2 C2* 2HO* CONECT O3P 2 P 3HOP CONECT 2HO* 1 O2* CONECT H2* 1 C2* CONECT H1* 1 C1* CONECT 1H4* 1 C4* CONECT 2H4* 1 C4* CONECT H3* 1 C3* CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT H8 1 C8 CONECT H2 1 C2 CONECT H6A 1 N6 CONECT H6B 1 N6 END HET FA2 33 HETNAM FA2 5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXYTETRAHYDROFURAN-3- HETNAM 2 FA2 YL DIHYDROGEN PHOSPHATE FORMUL FA2 C9 H12 N5 O6 P1 RESIDUE FA3 22 CONECT C2 4 C1 1H2C 2H2C C3 CONECT F1 1 C5 CONECT C3 4 C2 O3 H3 C4 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 H4 C5 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 H30 C1 CONECT O2 1 C CONECT C1 4 C2 C6 C O30 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HA 1 O4 CONECT H3 1 C3 CONECT HB 1 O3 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT H30 1 O30 CONECT H1 1 O1 END HET FA3 22 HETNAM FA3 2-ANHYDRO-3-FLUORO-QUINIC ACID FORMUL FA3 C7 H9 O5 F1 RESIDUE FA4 75 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C7 C4 CONECT C4 3 C3 C5 C27 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C3 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 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 1H20 2H20 CONECT C21 3 C18 O33 N22 CONECT N22 3 C21 O32 H22 CONECT C23 4 C20 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 N26 1H25 2H25 CONECT N26 3 C25 1H26 2H26 CONECT C27 4 C4 N28 1H27 2H27 CONECT N28 3 C27 C29 H28 CONECT C29 3 N28 N30 N31 CONECT N30 3 C29 1H30 2H30 CONECT N31 2 C29 H31 CONECT O32 2 N22 H32 CONECT O33 1 C21 CONECT 1H26 1 N26 CONECT 2H26 1 N26 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H18 1 C18 CONECT H17 1 N17 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H28 1 N28 CONECT 1H30 1 N30 CONECT 2H30 1 N30 CONECT H31 1 N31 CONECT H22 1 N22 CONECT H32 1 O32 END HET FA4 75 HETSYN FA4 (2-(9-((R)-1-(HYDROXYCARBAMOYL)-5- HETSYN 2 FA4 AMINOPENTYLCARBAMOYL)NONYL)BENZYL)GUANIDINE, HETSYN 3 FA4 GUANIDINOMETHYLBENZIL D-LYSINE HYDROXAMATE HETNAM FA4 SM-25453 FORMUL FA4 C24 H42 N6 O3 RESIDUE FA5 57 CONECT C 3 CA O3P O CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 3 CA 1HN 2HN CONECT CB 4 CA CG 1HB 2HB 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 2HOP CONECT O3P 2 C P CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* 3HO* CONECT C2* 4 C3* C1* O2* H2* CONECT O2* 2 C2* 2HO* CONECT C1* 4 O4* C2* N9 H1* CONECT N9 3 C1* C4 C8 CONECT C8 3 N9 H8 N7 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 1H6 2H6 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 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 3HO* 1 O3* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT 1H6 1 N6 CONECT 2H6 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 1H2C 2H2C 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 1H6C 2H6C CONECT H1 1 O1 CONECT H3 1 O3 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT H6 1 O6 CONECT H4 1 O4 CONECT H5 1 O5 CONECT H4C 1 C4 CONECT H5C 1 C5 END HET FA6 25 HETNAM FA6 3-HYDROXYIMINO QUINIC ACID FORMUL FA6 C7 H11 N1 O6 RESIDUE FAA 100 CONECT AP 4AO1 AO2 AO5* O3P CONECT AO1 1AP CONECT AO2 2AP 2HOA CONECT AO5* 2AP AC5* CONECT AC5* 4AO5* AC4* AH51 AH52 CONECT AC4* 4AC5* AO4* AC3* AH4* CONECT AO4* 2AC4* AC1* CONECT AC3* 4AC4* AO3* AC2* AH3* CONECT AO3* 2AC3* AHO3 CONECT AC2* 4AC3* AO2* AC1* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC1* 4AO4* AC2* AN9 AH1* CONECT AN9 3AC1* AC8 AC4 CONECT AC8 3AN9 AN7 AH8 CONECT AN7 2AC8 AC5 CONECT AC5 3AN7 AC6 AC4 CONECT AC6 3AC5 AN6 AN1 CONECT AN6 3AC6 AH61 AH62 CONECT AN1 2AC6 AC2 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN9 AC5 AN3 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 C5A C7P CONECT C5A 3 N5 C6 C9A CONECT C6 3 C5A C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 1HM7 2HM7 3HM7 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 1HM8 2HM8 3HM8 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* 1H1* 2H1* 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* 1H5* 2H5* CONECT O5* 2 C5* P CONECT P 4 O5* O1P O2P O3P CONECT O1P 1 P CONECT O2P 1 P CONECT O3P 2AP P CONECT C7P 4 N5 C1P 1H7P 2H7P CONECT C1P 3 C7P C2P C6P CONECT C2P 3 C1P C3P H2P CONECT C3P 3 C2P C4P H3P CONECT C4P 3 C3P C5P O4P CONECT O4P 2 C4P 4HOP CONECT C5P 3 C4P C6P H5P CONECT C6P 3 C1P C5P H6P CONECT 2HOA 1AO2 CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT AH4* 1AC4* CONECT AH3* 1AC3* CONECT AHO3 1AO3* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH1* 1AC1* CONECT AH8 1AC8 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH2 1AC2 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT 1HM7 1 C7M CONECT 2HM7 1 C7M CONECT 3HM7 1 C7M CONECT 1HM8 1 C8M CONECT 2HM8 1 C8M CONECT 3HM8 1 C8M CONECT H9 1 C9 CONECT 1H1* 1 C1* CONECT 2H1* 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 1H7P 1 C7P CONECT 2H7P 1 C7P CONECT H2P 1 C2P CONECT H3P 1 C3P CONECT 4HOP 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 AP 4AO1 AO2 AO5* O3P CONECT AO1 1AP CONECT AO2 2AP 2HOA CONECT AO5* 2AP AC5* CONECT AC5* 4AO5* AC4* AH51 AH52 CONECT AC4* 4AC5* AO4* AC3* AH4* CONECT AO4* 2AC4* AC1* CONECT AC3* 4AC4* AO3* AC2* AH3* CONECT AO3* 2AC3* AHO3 CONECT AC2* 4AC3* AO2* AC1* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC1* 4AO4* AC2* AN9 AH1* CONECT AN9 3AC1* AC8 AC4 CONECT AC8 3AN9 AN7 AH8 CONECT AN7 2AC8 AC5 CONECT AC5 3AN7 AC6 AC4 CONECT AC6 3AC5 AN6 AN1 CONECT AN6 3AC6 AH61 AH62 CONECT AN1 2AC6 AC2 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN9 AC5 AN3 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 C5A C2' CONECT C5A 3 N5 C6 C9A CONECT C6 3 C5A C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 1HM7 2HM7 3HM7 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 1HM8 2HM8 3HM8 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* 1H1* 2H1* 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* 1H5* 2H5* CONECT O5* 2 C5* P CONECT P 4 O5* O1P O2P O3P CONECT O1P 1 P CONECT O2P 1 P CONECT O3P 2AP P CONECT C2' 3 N5 C3' O3' CONECT O3' 1 C2' CONECT C3' 4 C2' C4' C5' H3' CONECT C4' 4 C3' 1H4' 2H4' 3H4' CONECT C5' 4 C3' 1H5' 2H5' 3H5' CONECT 2HOA 1AO2 CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT AH4* 1AC4* CONECT AH3* 1AC3* CONECT AHO3 1AO3* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH1* 1AC1* CONECT AH8 1AC8 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH2 1AC2 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT 1HM7 1 C7M CONECT 2HM7 1 C7M CONECT 3HM7 1 C7M CONECT 1HM8 1 C8M CONECT 2HM8 1 C8M CONECT 3HM8 1 C8M CONECT H9 1 C9 CONECT 1H1* 1 C1* CONECT 2H1* 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H3' 1 C3' CONECT 1H4' 1 C4' CONECT 2H4' 1 C4' CONECT 3H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 3H5' 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 O2 F6 RESIDUE FAD 86 CONECT AP 4AO1 AO2 AO5* O3P CONECT AO1 1AP CONECT AO2 2AP 2HOA CONECT AO5* 2AP AC5* CONECT AC5* 4AO5* AC4* AH51 AH52 CONECT AC4* 4AC5* AO4* AC3* AH4* CONECT AO4* 2AC4* AC1* CONECT AC3* 4AC4* AO3* AC2* AH3* CONECT AO3* 2AC3* AHO3 CONECT AC2* 4AC3* AO2* AC1* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC1* 4AO4* AC2* AN9 AH1* CONECT AN9 3AC1* AC8 AC4 CONECT AC8 3AN9 AN7 AH8 CONECT AN7 2AC8 AC5 CONECT AC5 3AN7 AC6 AC4 CONECT AC6 3AC5 AN6 AN1 CONECT AN6 3AC6 AH61 AH62 CONECT AN1 2AC6 AC2 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN9 AC5 AN3 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 1HM7 2HM7 3HM7 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 1HM8 2HM8 3HM8 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* 1H1* 2H1* 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* 1H5* 2H5* CONECT O5* 2 C5* P CONECT P 4 O5* O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2AP P CONECT 2HOA 1AO2 CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT AH4* 1AC4* CONECT AH3* 1AC3* CONECT AHO3 1AO3* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH1* 1AC1* CONECT AH8 1AC8 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH2 1AC2 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT 1HM7 1 C7M CONECT 2HM7 1 C7M CONECT 3HM7 1 C7M CONECT 1HM8 1 C8M CONECT 2HM8 1 C8M CONECT 3HM8 1 C8M CONECT H9 1 C9 CONECT 1H1* 1 C1* CONECT 2H1* 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOP 1 O2P END HET FAD 86 HETNAM FAD FLAVIN-ADENINE DINUCLEOTIDE FORMUL FAD C27 H33 N9 O15 P2 RESIDUE FAE 87 CONECT AP 4AO1 AO2 AO5* O3P CONECT AO1 1AP CONECT AO2 2AP 2HOA CONECT AO5* 2AP AC5* CONECT AC5* 4AO5* AH51 AH52 AC4* CONECT AC4* 4AC5* AH4* AO4* AC3* CONECT AO4* 2AC4* AC1* CONECT AC3* 4AC4* AH3* AO3* AC2* CONECT AO3* 2AC3* AHO3 CONECT AC2* 4AC3* AH2* AO2* AC1* CONECT AO2* 2AC2* AHO2 CONECT AC1* 4AO4* AC2* AH1* AN9 CONECT AN9 3AC1* AC8 AC4 CONECT AC8 3AN9 AH8 AN7 CONECT AN7 3AC8 AH7 AC5 CONECT AC5 3AN7 AC6 AC4 CONECT AC6 3AC5 AN6 AN1 CONECT AN6 3AC6 AH61 AH62 CONECT AN1 2AC6 AC2 CONECT AC2 3AN1 AH2 AN3 CONECT AN3 2AC2 AC4 CONECT AC4 3AN9 AC5 AN3 CONECT O3P 2AP P CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 HN3 C4 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 H6 C7 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 1HM7 2HM7 3HM7 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 1HM8 2HM8 3HM8 CONECT C9 3 C8 H9 C9A CONECT C9A 3 C5A C9 N10 CONECT N10 3 C9A C10 C1* CONECT C10 3 N1 C4A N10 CONECT C1* 4 N10 1H1* 2H1* C2* CONECT C2* 4 C1* H2* O2* C3* CONECT O2* 2 C2* *HO2 CONECT C3* 4 C2* H3* O3* C4* CONECT O3* 2 C3* *HO3 CONECT C4* 4 C3* H4* O4* C5* CONECT O4* 2 C4* *HO4 CONECT C5* 4 C4* 1H5* 2H5* O5* CONECT O5* 2 C5* P CONECT P 4 O3P O5* O1P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT AH4* 1AC4* CONECT AH3* 1AC3* CONECT AHO3 1AO3* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH1* 1AC1* CONECT AH8 1AC8 CONECT AH7 1AN7 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH2 1AC2 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT 1HM7 1 C7M CONECT 2HM7 1 C7M CONECT 3HM7 1 C7M CONECT 1HM8 1 C8M CONECT 2HM8 1 C8M CONECT 3HM8 1 C8M CONECT H9 1 C9 CONECT 1H1* 1 C1* CONECT 2H1* 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOA 1AO2 CONECT 2HOP 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 1HAX 2HAX 3HAX CONECT NL 3 CX CAL HL CONECT CAL 4 NL CBL C HAL CONECT CBL 4 CAL CGL 1HBL 2HBL CONECT CGL 4 CBL CDL CDM HGL CONECT CDL 4 CGL 1HDL 2HDL 3HDL CONECT CDM 4 CGL 1HDM 2HDM 3HDM 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 HZ 1 CZ CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HW 1 CW CONECT HN 1 N CONECT HAL 1 CAL CONECT HL 1 NL CONECT 1HAX 1 CAX CONECT 2HAX 1 CAX CONECT 3HAX 1 CAX CONECT 1HBL 1 CBL CONECT 2HBL 1 CBL CONECT HGL 1 CGL CONECT 1HDL 1 CDL CONECT 2HDL 1 CDL CONECT 3HDL 1 CDL CONECT 1HDM 1 CDM CONECT 2HDM 1 CDM CONECT 3HDM 1 CDM END HET FAF 46 HETNAM FAF 2-ACETYLAMINO-4-METHYL-PENTANOIC ACID (1-FORMYL-2- HETNAM 2 FAF PHENYL-ETHYL)-AMIDE FORMUL FAF C17 H24 N2 O3 RESIDUE FAG 74 CONECT C3A 3 C3 C4A AC11 CONECT C3 4 C3A C2A 1H3 2H3 CONECT C2A 4 C3 C1 1H2A 2H2A CONECT C1 3 C2A O1 AC11 CONECT O1 1 C1 CONECT P 3 O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN2 2HN2 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* 1H2* 2H2* 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 AC10 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 1HM 2HM 3HM CONECT C4A 3 C3A C4B AC10 CONECT AC10 3 C9B C4A O10 CONECT O10 2AC10 C11 CONECT C11 3 O10 O11 AC11 CONECT O11 1 C11 CONECT AC11 3 C3A C1 C11 CONECT H1 1 N1 CONECT H5B 1 C5B CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT HN9 1 N9 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H8 1 C8 CONECT 1H2* 1 C2* CONECT 2H2* 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 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM END HET FAG 74 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]- HETNAM 3 FAG RIBOFURANOSE]-5-MONOPHOSPHATE GROUP FORMUL FAG C27 H27 N5 O14 P1 RESIDUE FAL 53 CONECT C22 4 O21 C23 1H22 2H22 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 1H24 2H24 CONECT N25 3 C24 C26 C27 CONECT C26 4 N25 1H26 2H26 3H26 CONECT C27 4 N25 1H27 2H27 3H27 CONECT O28 2 C23 H28 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H23 1 C23 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H14 1 N14 CONECT H7 1 N7 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H19 1 C19 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H28 1 O28 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 END HET FAL 53 HETNAM FAL (2R)-1-[4-({4-[(2,5-DICHLOROPHENYL)AMINO]PYRIMIDIN-2- HETNAM 2 FAL YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL FORMUL FAL C21 H23 N5 O2 CL2 RESIDUE FAM 90 CONECT AN1 2AC2 AC6 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN3 AC5 AN9 CONECT AC5 3AC4 AC6 AN7 CONECT AC6 3AN1 AC5 AN6 CONECT AN6 3AC6 AH61 AH62 CONECT AN7 2AC5 AC8 CONECT AC8 3AN7 AN9 AH8 CONECT AN9 3AC4 AC8 AC1* CONECT AC1* 4AN9 AC2* AO4* AH1* CONECT AC2* 4AC1* AC3* AO2* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC3* 4AC2* AC4* AO3* AH3* CONECT AO3* 2AC3* AP3* CONECT AP3* 4AO3* AO7 AO8 AO9 CONECT AO7 1AP3* CONECT AO8 2AP3* 8HOA CONECT AO9 2AP3* 9HOA CONECT AC4* 4AC3* AC5* AO4* AH4* CONECT AO4* 2AC1* AC4* CONECT AC5* 4AC4* AO5* AH51 AH52 CONECT AO5* 2AC5* AP1 CONECT AP1 4AO5* AO1 AO2 AO3 CONECT AO1 1AP1 CONECT AO2 2AP1 2HOA CONECT AO3 2AP1 AP2 CONECT AP2 4AO3 AO4 AO5 AO6 CONECT AO4 1AP2 CONECT AO5 2AP2 5HOA CONECT AO6 2AP2 PC12 CONECT PC11 4PC10 PC12 PC13 PC14 CONECT PC12 4AO6 PC11 1H12 2H12 CONECT PC13 4PC11 1H13 2H13 3H13 CONECT PC14 4PC11 1H14 2H14 3H14 CONECT PC10 4PC11 PC9 PO10 H10 CONECT PO10 2PC10 HO1 CONECT PC9 3PC10 PO9 PN8 CONECT PO9 1PC9 CONECT PN8 3PC9 PC7 HN8 CONECT PC7 4PN8 PC6 1H7 2H7 CONECT PC6 4PC7 PC5 1H6 2H6 CONECT PC5 3PC6 PN4 PO5 CONECT PO5 1PC5 CONECT PN4 3PC5 PC3 HN4 CONECT PC3 4PN4 PC2 1H3 2H3 CONECT PC2 4PC3 C1 1H2 2H2 CONECT C1 4PC2 C2 F1 H1 CONECT F1 1 C1 CONECT C2 3 C1 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 1HN2 2HN2 CONECT AH2 1AC2 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH8 1AC8 CONECT AH1* 1AC1* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH3* 1AC3* CONECT 8HOA 1AO8 CONECT 9HOA 1AO9 CONECT AH4* 1AC4* CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT 2HOA 1AO2 CONECT 5HOA 1AO5 CONECT 1H12 1PC12 CONECT 2H12 1PC12 CONECT 1H13 1PC13 CONECT 2H13 1PC13 CONECT 3H13 1PC13 CONECT 1H14 1PC14 CONECT 2H14 1PC14 CONECT 3H14 1PC14 CONECT H10 1PC10 CONECT HO1 1PO10 CONECT HN8 1PN8 CONECT 1H7 1PC7 CONECT 2H7 1PC7 CONECT 1H6 1PC6 CONECT 2H6 1PC6 CONECT HN4 1PN4 CONECT 1H3 1PC3 CONECT 2H3 1PC3 CONECT 1H2 1PC2 CONECT 2H2 1PC2 CONECT H1 1 C1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 END HET FAM 90 HETNAM FAM ALPHA-FLUORO-AMIDOCARBOXYMETHYLDETHIA COENZYME A HETNAM 2 FAM COMPLEX FORMUL FAM C23 H38 N8 O17 F1 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 1H24 2H24 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 1H26 2H26 CONECT N27 3 C26 C28 C29 CONECT C28 4 N27 1H28 2H28 3H28 CONECT C29 4 N27 1H29 2H29 3H29 CONECT O30 2 C25 H30 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H4 1 C4 CONECT H16 1 N16 CONECT H7 1 N7 CONECT H18 1 C18 CONECT H19 1 C19 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H25 1 C25 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H12 1 C12 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H30 1 O30 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT H1L 1 C1 END HET FAP 53 HETNAM FAP (2S)-1-[4-({6-[(2,6-DIFLUOROPHENYL)AMINO]PYRIMIDIN-4- HETNAM 2 FAP YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL FORMUL FAP C21 H23 N5 O2 F2 RESIDUE FAR 41 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C5 C4 CONECT C5 4 C3 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 C11 1H9 2H9 CONECT C11 4 C9 C12 1H11 2H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C13 1H15 2H15 3H15 CONECT C4 4 C3 1H4 2H4 3H4 CONECT C10 4 C8 1H10 2H10 3H10 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H2 1 C2 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 END HET FAR 41 HETNAM FAR (6E,10E)-2,6,10-TRIMETHYLDODECA-2,6,10-TRIENE FORMUL FAR C15 H26 RESIDUE FAS 86 CONECT AP 4AO1 AO2 AO5* O3 CONECT AO1 1AP CONECT AO2 2AP 2HOA CONECT AO5* 2AP AC5* CONECT AC5* 4AO5* AC4* AH51 AH52 CONECT AC4* 4AC5* AO4* AC3* AH4* CONECT AO4* 2AC4* AC1* CONECT AC3* 4AC4* AO3* AC2* AH3* CONECT AO3* 2AC3* AHO3 CONECT AC2* 4AC3* AO2* AC1* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC1* 4AO4* AC2* AN9 AH1* CONECT AN9 3AC1* AC8 AC4 CONECT AC8 3AN9 AN7 AH8 CONECT AN7 2AC8 AC5 CONECT AC5 3AN7 AC6 AC4 CONECT AC6 3AC5 AN6 AN1 CONECT AN6 3AC6 AH61 AH62 CONECT AN1 2AC6 AC2 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN9 AC5 AN3 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 1HM7 2HM7 3HM7 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 1HM8 2HM8 3HM8 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* 1H1* 2H1* 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* 1H5* 2H5* CONECT O5* 2 C5* P CONECT P 4 O5* O1P O2P O3 CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3 2AP P CONECT 2HOA 1AO2 CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT AH4* 1AC4* CONECT AH3* 1AC3* CONECT AHO3 1AO3* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH1* 1AC1* CONECT AH8 1AC8 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH2 1AC2 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT 1HM7 1 C7M CONECT 2HM7 1 C7M CONECT 3HM7 1 C7M CONECT 1HM8 1 C8M CONECT 2HM8 1 C8M CONECT 3HM8 1 C8M CONECT H9 1 C9 CONECT 1H1* 1 C1* CONECT 2H1* 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOP 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 C2 OE1 OE2 CONECT OE1 1 C1 CONECT OE2 2 C1 HE2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 1H16 2H16 3H16 CONECT HE2 1 OE2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 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 1H4 2H4 CONECT C3 4 C4 O2 1H3 2H3 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 1HB 2HB 3HB CONECT O2A 2 C2A H2O CONECT C3A 4 C2A O3A 1HA 2HA CONECT O3A 2 C3A H3O CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H12 1 C12 CONECT HN8 1 N8 CONECT H10 1 N10 CONECT H1A 1 C1A CONECT H1O 1 O1A CONECT H2O 1 O2A CONECT H5A 1 C5A CONECT 1HB 1 C2B CONECT 2HB 1 C2B CONECT 3HB 1 C2B CONECT 1HA 1 C3A CONECT 2HA 1 C3A CONECT H3O 1 O3A CONECT HO6 1 O6 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 1H 2H CONECT N 4 C 1HN 2HN 3HN CONECT F 1 C4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H 1 C CONECT 2H 1 C CONECT 1HN 1 N CONECT 2HN 1 N CONECT 3HN 1 N END HET FBA 18 HETNAM FBA 4-FLUOROBENZYLAMINE FORMUL FBA C7 H9 N1 F1 1+ RESIDUE FBC 25 CONECT FL1 1 C1 CONECT C1 3 FL1 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 FL2 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 C11 C7 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 HC1 1 OC1 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H2 1 C2 END HET FBC 25 HETNAM FBC 3',5'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID FORMUL FBC C13 H8 O2 F2 RESIDUE FBE 16 CONECT C 3 C1 O H CONECT O 1 C CONECT C1 4 C C2 1H1 2H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 N 1H4 2H4 CONECT N 3 C4 1HN 2HN CONECT H 1 C CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1HN 1 N CONECT 2HN 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 1H12 2H12 3H12 CONECT S1 4 O1S O2S N3 C13 CONECT C13 4 S1 1H13 2H13 3H13 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 1H2 2H2 CONECT C3 4 O3 C2 C4 H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C10 C6 1H7 2H7 CONECT C91 4 C9 C92 C93 H91 CONECT C92 4 C91 1H92 2H92 3H92 CONECT C93 4 C91 1H93 2H93 3H93 CONECT O5 2 C5 HO5 CONECT H1B 1 O1B CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H91 1 C91 CONECT 1H92 1 C92 CONECT 2H92 1 C92 CONECT 3H92 1 C92 CONECT 1H93 1 C93 CONECT 2H93 1 C93 CONECT 3H93 1 C93 CONECT H82 1 C82 CONECT H83 1 C83 CONECT H85 1 C85 CONECT H86 1 C86 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 END HET FBI 63 HETSYN FBI ROSUVASTATIN HETNAM FBI 7-[4-(4-FLUORO-PHENYL)-6-ISOPROPYL-2-(METHANESULFONYL- HETNAM 2 FBI METHYL-AMINO)-PYRIMIDIN-5-YL] -3,5-DIHYDROXY-HEPTANOIC HETNAM 3 FBI ACID FORMUL FBI C22 H30 N3 O6 F1 S1 RESIDUE FBL 53 CONECT C22 4 O21 C23 1H22 2H22 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 1H24 2H24 CONECT N25 3 C24 C26 C27 CONECT C26 4 N25 1H26 2H26 3H26 CONECT C27 4 N25 1H27 2H27 3H27 CONECT O28 2 C23 H28 CONECT H23 1 C23 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H14 1 N14 CONECT H7 1 N7 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H19 1 C19 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H28 1 O28 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H22 1 C22 CONECT 2H22 1 C22 END HET FBL 53 HETNAM FBL (2S)-1-[4-({4-[(2,5-DICHLOROPHENYL)AMINO]PYRIMIDIN-2- HETNAM 2 FBL YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL FORMUL FBL C21 H23 N5 O2 CL2 RESIDUE FBP 34 CONECT P1 4 O1 O1P O2P O3P CONECT O1P 1 P1 CONECT O2P 2 P1 2HOP CONECT O3P 2 P1 3HOP CONECT O1 2 P1 C1 CONECT C1 4 O1 C2 1H1 2H1 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 1H6 2H6 CONECT O6 2 C6 P2 CONECT P2 4 O6 O4P O5P O6P CONECT O4P 1 P2 CONECT O5P 2 P2 5HOP CONECT O6P 2 P2 6HOP CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 5HOP 1 O5P CONECT 6HOP 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 8HC CONECT C9 3 C8 C10 9HC CONECT C10 3 C2 C9 1HC0 CONECT N11 3 C4 1H11 2H11 CONECT C12 4 C5 S13 1H12 2H12 CONECT S13 2 C12 C14 CONECT C14 4 S13 C15 1H14 2H14 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 1HC6 CONECT C17 3 C16 C18 C21 CONECT C18 3 C17 C19 1HC8 CONECT C19 3 C18 C20 1HC9 CONECT C20 3 C15 C19 2HC0 CONECT C21 4 C17 C22 O26 6OS CONECT C22 4 C21 F23 F24 F25 CONECT F23 1 C22 CONECT F24 1 C22 CONECT F25 1 C22 CONECT O26 2 C21 2HO6 CONECT F27 1 C7 CONECT C28 4 C6 1H28 2H28 3H28 CONECT 6OS 2 C21 OH6S CONECT 1HC0 1 C10 CONECT 1H11 1 N11 CONECT 2H11 1 N11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 8HC 1 C8 CONECT 9HC 1 C9 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1HC6 1 C16 CONECT 2HC0 1 C20 CONECT 1HC8 1 C18 CONECT 1HC9 1 C19 CONECT 2HO6 1 O26 CONECT OH6S 16OS END HET FBQ 47 HETSYN FBQ 4-AMINO-5-FLUORO-2-METHYL-3-(3- HETSYN 2 FBQ TRIFLUOROACETYLBENZYLTHIOMETHYL)QUINOLINE HETNAM FBQ 1-[3-({[(4-AMINO-5-FLUORO-2-METHYLQUINOLIN-3-YL) HETNAM 2 FBQ METHYL]THIO}METHYL)PHENYL]-2,2,2-TRIFLUOROETHANE-1,1- HETNAM 3 FBQ DIOL FORMUL FBQ C20 H18 N2 O2 F4 S1 RESIDUE FBR 39 CONECT C1 4 C8 C16 C17 C2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 3 C3 C6 O5 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 1H16 2H16 CONECT C17 4 C1 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 1H20 2H20 3H20 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HO13 1 O13 CONECT H14 1 C14 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 END HET FBR 39 HETNAM FBR (9AS)-4-BROMO-9A-BUTYL-7-HYDROXY-1,2,9,9A-TETRAHYDRO- HETNAM 2 FBR 3H-FLUOREN-3-ONE FORMUL FBR C17 H19 O2 BR1 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 1HN0 2HN0 CONECT F11 1 C01 CONECT 1HN0 1 NP0 CONECT 2HN0 1 NP0 CONECT HC2 1 C02 CONECT HC3 1 C03 CONECT HC5 1 C05 CONECT HC6 1 C06 END HET FBS 17 HETNAM FBS 4-FLOUROBENZENESULFONAMIDE FORMUL FBS C6 H6 N1 O2 F1 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 1HN0 2HN0 CONECT F11 1 C03 CONECT F12 1 C05 CONECT 1HN0 1 NP0 CONECT 2HN0 1 NP0 CONECT HC1 1 C01 CONECT HC2 1 C02 CONECT HC6 1 C06 END HET FBT 17 HETNAM FBT 2,6-DIFLUOROBENZENESULFONAMIDE FORMUL FBT C6 H5 N1 O2 F2 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 1HN0 2HN0 CONECT F11 1 C06 CONECT F12 1 C02 CONECT 1HN0 1 NP0 CONECT 2HN0 1 NP0 CONECT HC1 1 C01 CONECT HC3 1 C03 CONECT HC5 1 C05 END HET FBU 17 HETNAM FBU 3,5-DIFLUOROBENZENESULFONAMIDE FORMUL FBU C6 H5 N1 O2 F2 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 1H17 2H17 3H17 CONECT C18 4 N16 1H18 2H18 3H18 CONECT N16 3 C17 C18 C15 CONECT C11 4 O6 C14 1H11 2H11 CONECT C12 3 C8 C9 H12 CONECT O13 1 C10 CONECT C14 4 C11 C15 1H14 2H14 CONECT C15 4 N16 C14 1H15 2H15 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 END HET FC1 35 HETNAM FC1 THIOCOUMARIN FORMUL FC1 C14 H17 N1 O2 S1 RESIDUE FC2 22 CONECT OA 2 CD CA CONECT CA 3 OA C CB CONECT C 3 CA OB OXT CONECT OB 2 C HOB CONECT CB 3 CA HB CG CONECT CG 3 CB HG CD CONECT CD 3 OA CG C1 CONECT OXT 1 C CONECT C1 3 CD C6 C2 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 H6 1 C6 CONECT H4 1 C4 CONECT H3 1 C3 END HET FC2 22 HETNAM FC2 5-(2,5-DICHLOROPHENYL)-2-FUROIC ACID FORMUL FC2 C11 H6 O3 CL2 RESIDUE FC3 25 CONECT OA 2 CD CA CONECT CA 3 OA C CB CONECT C 3 CA OB OXT CONECT OB 2 C HOB CONECT CB 3 CA HB CG CONECT CG 3 CB HG CD CONECT CD 3 OA CG C1 CONECT OXT 1 C CONECT C1 3 CD C6 C2 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 H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 END HET FC3 25 HETNAM FC3 5-[2-(TRIFLUOROMETHYL)PHENYL]-2-FUROIC ACID FORMUL FC3 C12 H7 O3 F3 RESIDUE FC6 13 CONECT N24 1 C24 CONECT C24 2 N24 FE2 CONECT FE2 6 C24 C21 C22 C26 C23 C11 CONECT C21 2FE2 N25 CONECT N25 1 C21 CONECT C22 2FE2 N22 CONECT N22 1 C22 CONECT C26 2FE2 N21 CONECT N21 1 C26 CONECT C23 2FE2 N23 CONECT N23 1 C23 CONECT C11 2FE2 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 1H6 2H6 3H6 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 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 1H6 2H6 3H6 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 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 CB C 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 H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HG 1 CG CONECT HB 1 CB CONECT HOB 1 OB END HET FCD 22 HETNAM FCD 5-(2-CHLOROPHENYL)FURAN-2-CARBOXYLIC ACID FORMUL FCD C11 H7 O3 CL1 RESIDUE FCG 100 CONECT AP 4 O3P AO1 AO2 AO5* CONECT AO1 1AP CONECT AO2 2AP HO2 CONECT AO5* 2AP AC5* CONECT AC5* 4AO5* 1H1 2H1 AC4* CONECT AC4* 4AC5* H5 AO4* AC3* CONECT AO4* 2AC4* AC1* CONECT AC1* 4AO4* H1* AN9 AC2* CONECT AN9 3AC1* AC8 AC4 CONECT AC4 3AN9 AC5 AN3 CONECT AN3 2AC4 AC2 CONECT AC2 3AN3 H7 AN1 CONECT AN1 2AC2 AC6 CONECT AC6 3AN1 AC5 AN6 CONECT AN6 3AC6 1HN6 2HN6 CONECT AC5 3AC4 AC6 AN7 CONECT AN7 2AC5 AC8 CONECT AC8 3AN9 AN7 H8 CONECT AC2* 4AC1* H11 AO2* AC3* CONECT AO2* 2AC2* H12 CONECT AC3* 4AC4* AC2* H15 AO3* CONECT AO3* 2AC3* H16 CONECT O3P 2AP P CONECT P 4 O3P O5* O1P O2P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* H4* O4* CONECT O4* 2 C4* H3 CONECT C3* 4 C4* C2* H3* O3* CONECT O3* 2 C3* H2 CONECT C2* 4 C3* C1* H2* O2* CONECT O2* 2 C2* H1 CONECT C1* 4 C2* N10 1H1* 2H1* CONECT N10 3 C1* C10 C9A CONECT C10 4 N10 N1 H10 C4A CONECT N1 3 C10 C2 HN1 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 O4 H4 C4A CONECT O4 2 C4 HO4 CONECT C4A 4 C10 C4 C11 N5 CONECT N5 3 C4A C5A C13 CONECT C9A 3 N10 C5A C9 CONECT C5A 3 N5 C9A C6 CONECT C9 3 C9A C8 H9 CONECT C6 3 C5A H6 C7 CONECT C7 3 C6 C8 C7M CONECT C7M 4 C7 1H7M 2H7M 3H7M CONECT C11 4 C4A C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 N5 C12 H13 O14 CONECT O14 2 C13 H14 CONECT C8M 4 C8 1H8M 2H8M 3H8M CONECT C8 3 C9 C7 C8M CONECT HO4 1 O4 CONECT H4 1 C4 CONECT HN3 1 N3 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H9 1 C9 CONECT 1H8M 1 C8M CONECT 2H8M 1 C8M CONECT 3H8M 1 C8M CONECT 1H7M 1 C7M CONECT 2H7M 1 C7M CONECT 3H7M 1 C7M CONECT H13 1 C13 CONECT H14 1 O14 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H1* 1 C1* CONECT 2H1* 1 C1* CONECT H2* 1 C2* CONECT H1 1 O2* CONECT H3* 1 C3* CONECT H2 1 O3* CONECT H4* 1 C4* CONECT H3 1 O4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H2P 1 O2P CONECT HO2 1AO2 CONECT 1H1 1AC5* CONECT 2H1 1AC5* CONECT H5 1AC4* CONECT H1* 1AC1* CONECT H8 1AC8 CONECT H7 1AC2 CONECT 1HN6 1AN6 CONECT 2HN6 1AN6 CONECT H11 1AC2* CONECT H12 1AO2* CONECT H15 1AC3* CONECT H16 1AO3* END HET FCG 100 HETNAM FCG (N5,C4A)-(ALPHA-HYDROXY-PROPANO)-3,4,4A,5-TETRAHYDRO- HETNAM 2 FCG FLAVIN-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 1H14 2H14 CONECT C16 4 C7 C24 N4 H16 CONECT C17 4 C8 N9 1H17 2H17 CONECT C18 4 C10 C25 1H18 2H18 CONECT C21 4 C13 C27 1H21 2H21 CONECT C24 4 C16 C29 1H24 2H24 CONECT C25 4 C18 C30 1H25 2H25 CONECT C27 4 C21 C32 1H27 2H27 CONECT C29 4 C24 C34 1H29 2H29 CONECT C30 4 C25 N5 1H30 2H30 CONECT C32 4 C27 N6 1H32 2H32 CONECT C34 4 C29 N8 1H34 2H34 CONECT C35 4 C6 1H35 2H35 3H35 CONECT C36 4 C3 1H36 2H36 3H36 CONECT C37 4 C9 1H37 2H37 3H37 CONECT C38 4 C11 O18 1H38 2H38 CONECT FE 6 O3 O6 O8 O10 O11 O14 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 2FE N5 CONECT O11 2FE N6 CONECT O14 2FE N8 CONECT O17 1 C8 CONECT O18 2 C38 H18 CONECT H10 1 C10 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H13 1 C13 CONECT H16 1 C16 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H11 1 C11 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT H18 1 O18 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT HN7 1 N7 CONECT HN9 1 N9 END HET FCI 95 HETNAM FCI FERRICROCIN-IRON FORMUL FCI C28 H44 N9 O13 FE1 RESIDUE FCL 23 CONECT N 3 CA 1HN 2HN 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 1HBC 2HBC CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG HD2 CE2 CONECT CE1 3 CD1 CL1 CZ CONECT CE2 3 CD2 CZ HE2 CONECT CL1 1 CE1 CONECT CZ 3 CE1 CE2 HZ CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HBC 1 CB CONECT 2HBC 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HXT 1 OXT END HET FCL 23 HETNAM FCL 3-CHLORO-L-PHENYLALANINE FORMUL FCL C9 H10 N1 O2 CL1 RESIDUE FCN 15 CONECT C1 4 C2 O P H1 CONECT C2 4 C1 C3 O H2 CONECT C3 4 C2 1H3 2H3 3H3 CONECT O 2 C1 C2 CONECT P 4 C1 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT H1 1 C1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 2HOP 1 O2P CONECT 3HOP 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 2FE N1 CONECT N1 1 C1 CONECT C2 2FE N2 CONECT N2 1 C2 CONECT C3 2FE O3 CONECT O3 1 C3 END HET FCO 7 HETNAM FCO CARBONMONOXIDE-(DICYANO) IRON FORMUL FCO C3 N2 O1 FE1 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 1HA 2HB 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 1HB 2HC CONECT N27 3 C26 C28 C29 CONECT C28 4 N27 1HC 2HD 3HE CONECT C29 4 N27 1HD 2HE 3HF CONECT O30 2 C25 HK CONECT H22 1 C22 CONECT HA 1 C21 CONECT HB 1 C4 CONECT HC 1 N16 CONECT HD 1 N7 CONECT HE 1 C18 CONECT HF 1 C19 CONECT 1HA 1 C24 CONECT 2HB 1 C24 CONECT HG 1 C25 CONECT HH 1 C11 CONECT HI 1 C10 CONECT HJ 1 C12 CONECT 1HB 1 C26 CONECT 2HC 1 C26 CONECT HK 1 O30 CONECT 1HC 1 C28 CONECT 2HD 1 C28 CONECT 3HE 1 C28 CONECT 1HD 1 C29 CONECT 2HE 1 C29 CONECT 3HF 1 C29 CONECT HL 1 C1 END HET FCP 53 HETNAM FCP (2R)-1-[4-({6-[(2,6-DIFLUOROPHENYL)AMINO]PYRIMIDIN-4- HETNAM 2 FCP YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL FORMUL FCP C21 H23 N5 O2 F2 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 O1 F3 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 1H6A 2H6A CONECT F2A 1 C2A CONECT O3A 2 C3A 3HOA CONECT O4A 2 C4A C1B CONECT O5A 2 C1A C5A CONECT O6A 2 C6A 6HOA 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 1H6B 2H6B CONECT O2B 2 C2B 2HOB CONECT O3B 2 C3B 3HOB CONECT O4B 2 C4B C1C CONECT O5B 2 C1B C5B CONECT O6B 2 C6B 6HOB 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 1H6C 2H6C CONECT O2C 2 C2C 2HOC CONECT O3C 2 C3C 3HOC CONECT O4C 2 C4C 4HOC CONECT O5C 2 C1C C5C CONECT O6C 2 C6C 6HOC 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 1H6A 1 C6A CONECT 2H6A 1 C6A CONECT 3HOA 1 O3A CONECT 6HOA 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT 1H6B 1 C6B CONECT 2H6B 1 C6B CONECT 2HOB 1 O2B CONECT 3HOB 1 O3B CONECT 6HOB 1 O6B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT 1H6C 1 C6C CONECT 2H6C 1 C6C CONECT 2HOC 1 O2C CONECT 3HOC 1 O3C CONECT 4HOC 1 O4C CONECT 6HOC 1 O6C END HET FCT 65 HETNAM FCT DEOXY-2-FLUORO-B-D-CELLOTRIOSIDE FORMUL FCT C18 H31 O15 F1 RESIDUE FCX 89 CONECT AN1 2AC2 AC6 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN3 AC5 AN9 CONECT AC5 3AC4 AC6 AN7 CONECT AC6 3AN1 AC5 AN6 CONECT AN6 3AC6 AH61 AH62 CONECT AN7 2AC5 AC8 CONECT AC8 3AN7 AN9 AH8 CONECT AN9 3AC4 AC8 AC1* CONECT AC1* 4AN9 AC2* AO4* AH1* CONECT AC2* 4AC1* AC3* AO2* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC3* 4AC2* AC4* AO3* AH3* CONECT AO3* 2AC3* AP3* CONECT AP3* 4AO3* AO7 AO8 AO9 CONECT AO7 1AP3* CONECT AO8 2AP3* 8HOA CONECT AO9 2AP3* 9HOA CONECT AC4* 4AC3* AC5* AO4* AH4* CONECT AO4* 2AC1* AC4* CONECT AC5* 4AC4* AO5* AH51 AH52 CONECT AO5* 2AC5* AP1 CONECT AP1 4AO5* AO1 AO2 AO3 CONECT AO1 1AP1 CONECT AO2 2AP1 2HOA CONECT AO3 2AP1 AP2 CONECT AP2 4AO3 AO4 AO5 AO6 CONECT AO4 1AP2 CONECT AO5 2AP2 5HOA CONECT AO6 2AP2 PC12 CONECT PC11 4PC10 PC12 PC13 PC14 CONECT PC12 4AO6 PC11 1H12 2H12 CONECT PC13 4PC11 1H13 2H13 3H13 CONECT PC14 4PC11 1H14 2H14 3H14 CONECT PC10 4PC11 PC9 PO10 H10 CONECT PO10 2PC10 HO1 CONECT PC9 3PC10 PO9 PN8 CONECT PO9 1PC9 CONECT PN8 3PC9 PC7 HN8 CONECT PC7 4PN8 PC6 1H7 2H7 CONECT PC6 4PC7 PC5 1H6 2H6 CONECT PC5 3PC6 PN4 PO5 CONECT PO5 1PC5 CONECT PN4 3PC5 PC3 HN4 CONECT PC3 4PN4 PC2 1H3 2H3 CONECT PC2 4PC3 C1 1H2 2H2 CONECT C1 4PC2 C2 F1 H1 CONECT F1 1 C1 CONECT C2 3 C1 O1 O2 CONECT O1 1 C2 CONECT O2 2 C2 HO2 CONECT AH2 1AC2 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH8 1AC8 CONECT AH1* 1AC1* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH3* 1AC3* CONECT 8HOA 1AO8 CONECT 9HOA 1AO9 CONECT AH4* 1AC4* CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT 2HOA 1AO2 CONECT 5HOA 1AO5 CONECT 1H12 1PC12 CONECT 2H12 1PC12 CONECT 1H13 1PC13 CONECT 2H13 1PC13 CONECT 3H13 1PC13 CONECT 1H14 1PC14 CONECT 2H14 1PC14 CONECT 3H14 1PC14 CONECT H10 1PC10 CONECT HO1 1PO10 CONECT HN8 1PN8 CONECT 1H7 1PC7 CONECT 2H7 1PC7 CONECT 1H6 1PC6 CONECT 2H6 1PC6 CONECT HN4 1PN4 CONECT 1H3 1PC3 CONECT 2H3 1PC3 CONECT 1H2 1PC2 CONECT 2H2 1PC2 CONECT H1 1 C1 CONECT HO2 1 O2 END HET FCX 89 HETNAM FCX ALPHA-FLUORO-CARBOXYMETHYLDETHIA COENZYME A COMPLEX FORMUL FCX C23 H37 N7 O18 F1 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 1HB 2HB CONECT SG 2 CB HG CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 1H66 CONECT C64 3 C65 C63 1H64 CONECT C63 3 C64 C62 1H63 CONECT C62 3 C63 C61 1H62 CONECT C61 3 C66 C62 C25 CONECT C25 3 C61 N43 N54 CONECT N43 3 C25 1H43 2H43 CONECT N54 2 C25 1H54 CONECT C34 4 C65 C31 1H34 2H34 CONECT C31 4 C34 C35 N29 1H31 CONECT C35 3 C31 O36 N81 CONECT O36 1 C35 CONECT N81 3 C35 C71 C75 CONECT C71 4 N81 C72 C91 1H71 CONECT C72 4 C71 C40 1H72 2H72 CONECT C74 4 C75 C40 1H74 2H74 CONECT C75 4 N81 C74 1H75 2H75 CONECT C40 4 C72 C74 1H40 2H40 CONECT C91 3 C71 O92 O93 CONECT O92 2 C91 1H92 CONECT O93 1 C91 CONECT N29 3 C31 S12 1H29 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 1H3 CONECT C4 3 C3 C10 1H4 CONECT C9 3 C10 C1 C8 CONECT C10 3 C4 C9 C5 CONECT C1 3 C2 C9 1H1 CONECT C5 3 C10 C6 1H5 CONECT C6 3 C5 C7 1H6 CONECT C7 3 C6 C8 1H7 CONECT C8 3 C9 C7 1H8 CONECT 1H43 1 N43 CONECT 2H43 1 N43 CONECT 1H54 1 N54 CONECT 1H66 1 C66 CONECT 1H62 1 C62 CONECT 1H63 1 C63 CONECT 1H64 1 C64 CONECT 1H75 1 C75 CONECT 2H75 1 C75 CONECT 1H74 1 C74 CONECT 2H74 1 C74 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H72 1 C72 CONECT 2H72 1 C72 CONECT 1H71 1 C71 CONECT 1H92 1 O92 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H31 1 C31 CONECT 1H29 1 N29 CONECT 1H3 1 C3 CONECT 1H4 1 C4 CONECT 1H5 1 C5 CONECT 1H6 1 C6 CONECT 1H7 1 C7 CONECT 1H8 1 C8 CONECT 1H1 1 C1 END HET FD1 64 HETNAM FD1 N-ALPHA-(2-NAPHTHYLSULFONYL)-N-(3-AMIDINO-L- HETNAM 2 FD1 PHENYLALANINYL)-D-PIPECOLINIC ACID FORMUL FD1 C26 H28 N4 O5 S1 RESIDUE FD2 67 CONECT C65 3 C66 C64 C34 CONECT C66 3 C65 C61 1H66 CONECT C64 3 C65 C63 1H64 CONECT C63 3 C64 C62 1H63 CONECT C62 3 C63 C61 1H62 CONECT C61 3 C66 C62 C25 CONECT C25 3 C61 N43 N54 CONECT N43 3 C25 1H43 2H43 CONECT N54 2 C25 1H54 CONECT C34 4 C65 C31 1H34 2H34 CONECT C31 4 C34 C35 N29 1H31 CONECT C35 3 C31 O36 N81 CONECT O36 1 C35 CONECT N81 3 C35 C71 C75 CONECT C71 4 N81 C72 1H71 2H71 CONECT C72 4 C71 C40 1H72 2H72 CONECT C74 4 C75 C40 1H74 2H74 CONECT C75 4 N81 C74 1H75 2H75 CONECT C40 4 C72 C74 1H40 C48 CONECT C48 3 C40 O49 O55 CONECT O49 1 C48 CONECT O55 2 C48 C99 CONECT C99 4 O55 1H99 2H99 3H99 CONECT N29 3 C31 S12 1H29 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 1H3 CONECT C4 3 C3 C10 1H4 CONECT C9 3 C10 C1 C8 CONECT C10 3 C4 C9 C5 CONECT C1 3 C2 C9 1H1 CONECT C5 3 C10 C6 1H5 CONECT C6 3 C5 C7 1H6 CONECT C7 3 C6 C8 1H7 CONECT C8 3 C9 C7 1H8 CONECT 1H43 1 N43 CONECT 2H43 1 N43 CONECT 1H54 1 N54 CONECT 1H66 1 C66 CONECT 1H62 1 C62 CONECT 1H63 1 C63 CONECT 1H64 1 C64 CONECT 1H75 1 C75 CONECT 2H75 1 C75 CONECT 1H74 1 C74 CONECT 2H74 1 C74 CONECT 1H40 1 C40 CONECT 1H72 1 C72 CONECT 2H72 1 C72 CONECT 1H71 1 C71 CONECT 2H71 1 C71 CONECT 1H99 1 C99 CONECT 2H99 1 C99 CONECT 3H99 1 C99 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H31 1 C31 CONECT 1H29 1 N29 CONECT 1H3 1 C3 CONECT 1H4 1 C4 CONECT 1H5 1 C5 CONECT 1H6 1 C6 CONECT 1H7 1 C7 CONECT 1H8 1 C8 CONECT 1H1 1 C1 END HET FD2 67 HETNAM FD2 N-ALPHA-(2-NAPHTHYLSULFONYL)-N(3-AMIDINO-L- HETNAM 2 FD2 PHENYLALANINYL)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 1H66 CONECT C64 3 C65 C63 1H64 CONECT C63 3 C64 C62 1H63 CONECT C62 3 C63 C61 1H62 CONECT C61 3 C66 C62 C25 CONECT C25 3 C61 N43 N54 CONECT N43 3 C25 1H43 2H43 CONECT N54 2 C25 1H54 CONECT C34 4 C65 C31 1H34 2H34 CONECT C31 4 C34 C35 N29 1H31 CONECT C35 3 C31 O36 N81 CONECT O36 1 C35 CONECT N81 3 C35 C71 C75 CONECT C71 4 N81 C72 1H71 2H71 CONECT C72 4 C71 N40 1H72 2H72 CONECT C74 4 C75 N40 1H74 2H74 CONECT C75 4 N81 C74 1H75 2H75 CONECT N40 3 C72 C74 1H40 CONECT N29 3 C31 S12 1H29 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 1H3 CONECT C4 3 C3 C10 1H4 CONECT C9 3 C10 C1 C8 CONECT C10 3 C4 C9 C5 CONECT C1 3 C2 C9 1H1 CONECT C5 3 C10 C6 1H5 CONECT C6 3 C5 C7 1H6 CONECT C7 3 C6 C8 1H7 CONECT C8 3 C9 C7 1H8 CONECT 1H43 1 N43 CONECT 2H43 1 N43 CONECT 1H54 1 N54 CONECT 1H66 1 C66 CONECT 1H62 1 C62 CONECT 1H63 1 C63 CONECT 1H64 1 C64 CONECT 1H75 1 C75 CONECT 2H75 1 C75 CONECT 1H74 1 C74 CONECT 2H74 1 C74 CONECT 1H40 1 N40 CONECT 1H72 1 C72 CONECT 2H72 1 C72 CONECT 1H71 1 C71 CONECT 2H71 1 C71 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H31 1 C31 CONECT 1H29 1 N29 CONECT 1H3 1 C3 CONECT 1H4 1 C4 CONECT 1H5 1 C5 CONECT 1H6 1 C6 CONECT 1H7 1 C7 CONECT 1H8 1 C8 CONECT 1H1 1 C1 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 1H66 CONECT C64 3 C65 C63 1H64 CONECT C63 3 C64 C62 1H63 CONECT C62 3 C63 C61 1H62 CONECT C61 3 C66 C62 C25 CONECT C25 3 C61 N43 N54 CONECT N43 3 C25 1H43 2H43 CONECT N54 2 C25 1H54 CONECT C34 4 C65 C31 1H34 2H34 CONECT C31 4 C34 C35 N29 1H31 CONECT C35 3 C31 O36 N81 CONECT O36 1 C35 CONECT N81 3 C35 C71 C75 CONECT C71 4 N81 C72 1H71 2H71 CONECT C72 4 C71 N40 1H72 2H72 CONECT C74 4 C75 N40 1H74 2H74 CONECT C75 4 N81 C74 1H75 2H75 CONECT N40 3 C72 C74 C48 CONECT N29 3 C31 S12 1H29 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 1H3 CONECT C4 3 C3 C10 1H4 CONECT C9 3 C10 C1 C8 CONECT C10 3 C4 C9 C5 CONECT C1 3 C2 C9 1H1 CONECT C5 3 C10 C6 1H5 CONECT C6 3 C5 C7 1H6 CONECT C7 3 C6 C8 1H7 CONECT C8 3 C9 C7 1H8 CONECT C48 3 N40 O49 C55 CONECT O49 1 C48 CONECT C55 4 C48 1H55 2H55 3H55 CONECT 1H43 1 N43 CONECT 2H43 1 N43 CONECT 1H54 1 N54 CONECT 1H66 1 C66 CONECT 1H62 1 C62 CONECT 1H63 1 C63 CONECT 1H64 1 C64 CONECT 1H75 1 C75 CONECT 2H75 1 C75 CONECT 1H74 1 C74 CONECT 2H74 1 C74 CONECT 1H72 1 C72 CONECT 2H72 1 C72 CONECT 1H71 1 C71 CONECT 2H71 1 C71 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H31 1 C31 CONECT 1H29 1 N29 CONECT 1H3 1 C3 CONECT 1H4 1 C4 CONECT 1H5 1 C5 CONECT 1H6 1 C6 CONECT 1H7 1 C7 CONECT 1H8 1 C8 CONECT 1H1 1 C1 CONECT 1H55 1 C55 CONECT 2H55 1 C55 CONECT 3H55 1 C55 END HET FD4 65 HETNAM FD4 N-ALPHA-(2-NAPHTHYLSULFONYL)-N(3-AMIDINO-L- HETNAM 2 FD4 PHENYLALANINYL)-4-ACETYL-PIPERAZINE FORMUL FD4 C26 H29 N5 O4 S1 RESIDUE FDA 88 CONECT AP 4AO1 AO2 AO5* O3P CONECT AO1 1AP CONECT AO2 2AP 2HOA CONECT AO5* 2AP AC5* CONECT AC5* 4AO5* AC4* AH51 AH52 CONECT AC4* 4AC5* AO4* AC3* AH4* CONECT AO4* 2AC4* AC1* CONECT AC3* 4AC4* AO3* AC2* AH3* CONECT AO3* 2AC3* AHO3 CONECT AC2* 4AC3* AO2* AC1* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC1* 4AO4* AC2* AN9 AH1* CONECT AN9 3AC1* AC8 AC4 CONECT AC8 3AN9 AN7 AH8 CONECT AN7 2AC8 AC5 CONECT AC5 3AN7 AC6 AC4 CONECT AC6 3AC5 AN6 AN1 CONECT AN6 3AC6 AH61 AH62 CONECT AN1 2AC6 AC2 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN9 AC5 AN3 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 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C10 CONECT N5 3 C4A C5A HN5 CONECT C5A 3 N5 C6 C9A CONECT C6 3 C5A C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 1HM7 2HM7 3HM7 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 1HM8 2HM8 3HM8 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* 1H1* 2H1* 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* 1H5* 2H5* CONECT O5* 2 C5* P CONECT P 4 O5* O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2AP P CONECT 2HOA 1AO2 CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT AH4* 1AC4* CONECT AH3* 1AC3* CONECT AHO3 1AO3* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH1* 1AC1* CONECT AH8 1AC8 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH2 1AC2 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT 1HM7 1 C7M CONECT 2HM7 1 C7M CONECT 3HM7 1 C7M CONECT 1HM8 1 C8M CONECT 2HM8 1 C8M CONECT 3HM8 1 C8M CONECT H9 1 C9 CONECT 1H1* 1 C1* CONECT 2H1* 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOP 1 O2P CONECT HN1 1 N1 CONECT HN5 1 N5 END HET FDA 88 HETNAM FDA DIHYDROFLAVINE-ADENINE DINUCLEOTIDE FORMUL FDA C27 H35 N9 O15 P2 RESIDUE FDC 50 CONECT FE1 5 O1 O2 O3 O4 O5 CONECT O1 3FE1 C1 HO1 CONECT O2 3FE1 C5 HO2 CONECT O3 4FE1 FE2 C9 HO3 CONECT O4 4FE1 C3 FE2 HO4 CONECT O5 3FE1 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 1H2 2H2 CONECT C3 4 O4 C2 C4 C6 CONECT C4 4 C3 C7 1H4 2H4 CONECT C5 4 O2 O6 C8 H5 CONECT C6 4 O5 O8 C3 H6 CONECT FE2 5 O3 O4 O9 O10 O11 CONECT C7 4 C4 O10 O12 H7 CONECT C8 4 C5 C9 1H8 2H8 CONECT C9 4 O3 C8 C10 C11 CONECT O9 3FE2 C12 HO9 CONECT O10 3FE2 C7 OH10 CONECT O11 3FE2 C11 OH11 CONECT O12 1 C7 CONECT C10 4 C9 C12 1H10 2H10 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 H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT HO4 1 O4 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H7 1 C7 CONECT OH10 1 O10 CONECT HO9 1 O9 CONECT H12 1 C12 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT HO3 1 O3 CONECT OH11 1 O11 CONECT H11 1 C11 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT HO2 1 O2 CONECT H5 1 C5 END HET FDC 50 HETSYN FDC DINUCLEAR FERRIC CITRATE HETNAM FDC IRON(III) DICITRATE FORMUL FDC C12 H22 O14 FE2 RESIDUE FDD 73 CONECT O2D 1 CGD CONECT CGD 3 O2D O1D CBD CONECT O1D 2 CGD H1D CONECT CBD 4 CGD CAD 1HBD 2HBD CONECT CAD 4 CBD C3D 1HAD 2HAD CONECT C3D 3 CAD C2D C4D CONECT C2D 3 C3D CMD C1D CONECT CMD 4 C2D 1HMD 2HMD 3HMD CONECT C4D 3 C3D CHA N D CONECT CHA 3 C4D C1A HHA CONECT N D 3 C4D C1D FE CONECT C1D 3 C2D N D CHD CONECT CHD 3 C1D C4C HHD CONECT C4C 3 CHD C3C N C CONECT C3C 3 C4C CMF C2C CONECT CMF 4 C3C 1HMF 2HMF 3HMF CONECT C2C 3 C3C CMC C1C CONECT CMC 4 C2C 1HMC 2HMC 3HMC CONECT FE 4 N D N A N C N B CONECT N A 3FE C1A C4A CONECT C1A 3 CHA N A C2A CONECT N C 3 C4C FE C1C CONECT C1C 3 C2C N C CHC CONECT CHC 3 C1C C4B HHC CONECT C4B 3 CHC C3B N B CONECT C3B 3 C4B CME C2B CONECT CME 4 C3B 1HME 2HME 3HME CONECT C2B 3 C3B CMB C1B CONECT CMB 4 C2B 1HMB 2HMB 3HMB CONECT N B 3FE C4B C1B CONECT C1B 3 C2B N B CHB CONECT CHB 3 C1B C4A HHB CONECT C4A 3 N A CHB C3A CONECT C3A 3 C4A CMA C2A CONECT CMA 4 C3A 1HMA 2HMA 3HMA CONECT C2A 3 C1A C3A CAA CONECT CAA 4 C2A CBA 1HAA 2HAA CONECT CBA 4 CAA CGA 1HBA 2HBA CONECT CGA 3 CBA O1A O2A CONECT O1A 2 CGA H1A CONECT O2A 1 CGA CONECT H1D 1 O1D CONECT 1HBD 1 CBD CONECT 2HBD 1 CBD CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT HHA 1 CHA CONECT HHD 1 CHD CONECT 1HMF 1 CMF CONECT 2HMF 1 CMF CONECT 3HMF 1 CMF CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT HHC 1 CHC CONECT 1HME 1 CME CONECT 2HME 1 CME CONECT 3HME 1 CME CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT HHB 1 CHB CONECT 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT H1A 1 O1A END HET FDD 73 HETNAM FDD FE(III) 2,4-DIMETHYL DEUTEROPORPHYRIN IX FORMUL FDD C32 H32 N4 O4 FE1 1+ RESIDUE FDE 67 CONECT CHA 3 C1A C4D HHA CONECT C1A 3 CHA C2A N A CONECT C2A 3 C1A CAA C3A CONECT CAA 4 C2A CBA 1HAA 2HAA CONECT CBA 4 CAA CGA 1HBA 2HBA 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 1HMA 2HMA 3HMA CONECT C4A 3 C3A N A CHB CONECT N A 3 C1A C4A FE CONECT CHB 3 C4A C1B HHB CONECT C1B 3 CHB C2B N B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B CME C4B CONECT CME 4 C3B 1HME 2HME 3HME CONECT C4B 3 C3B N B CHC CONECT N B 3 C1B C4B FE CONECT CHC 3 C4B C1C HHC CONECT C1C 3 CHC C2C N C CONECT C2C 3 C1C C3C H2C CONECT C3C 3 C2C CMF C4C CONECT CMF 4 C3C 1HMF 2HMF 3HMF CONECT C4C 3 C3C N C CHD CONECT N C 3 C1C C4C FE CONECT CHD 3 C4C C1D HHD CONECT C1D 3 CHD C2D N D CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D 1HMD 2HMD 3HMD CONECT C3D 3 C2D CAD C4D CONECT CAD 4 C3D CBD 1HAD 2HAD CONECT CBD 4 CAD CGD 1HBD 2HBD CONECT CGD 3 CBD O1D O2D CONECT O1D 2 CGD H1D CONECT O2D 1 CGD CONECT C4D 3 CHA C3D N D CONECT N D 3 C1D C4D FE CONECT FE 4 N A N B N C N D CONECT HHA 1 CHA CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT H1A 1 O1A CONECT 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT HHB 1 CHB CONECT H2B 1 C2B CONECT 1HME 1 CME CONECT 2HME 1 CME CONECT 3HME 1 CME CONECT HHC 1 CHC CONECT H2C 1 C2C CONECT 1HMF 1 CMF CONECT 2HMF 1 CMF CONECT 3HMF 1 CMF CONECT HHD 1 CHD CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HBD 1 CBD CONECT 2HBD 1 CBD CONECT H1D 1 O1D END HET FDE 67 HETNAM FDE FE(III) DEUTEROPORPHYRIN IX FORMUL FDE C30 H28 N4 O4 FE1 1+ 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 1H17 2H17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT C24 4 C15 C26 1H24 2H24 CONECT C26 4 C24 1H26 2H26 3H26 CONECT N32 3 C2 C33 H32 CONECT C33 3 N32 C34 O38 CONECT C34 4 C33 1H34 2H34 3H34 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 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT H32 1 N32 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 END HET FDI 41 HETNAM FDI 4-(N-ACETYLAMINO)-3-[N-(2-ETHYLBUTANOYLAMINO)]BENZOIC HETNAM 2 FDI ACID FORMUL FDI C15 H20 N2 O4 RESIDUE FDM 35 CONECT N1 3 C6 C2 C1* CONECT C6 3 N1 C5 1HC6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 1HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C7 CONECT C7 4 C5 1HC7 2HC7 3HC7 CONECT O4* 2 C1* C4* CONECT F 1 C3* CONECT C1* 4 N1 O4* C2* 1H1* CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C3* 4 F C2* C4* 1H3* CONECT C4* 4 O4* C3* C5* 1H4* CONECT O5* 2 C5* P1 CONECT C5* 4 C4* O5* 1H5* 2H5* CONECT P1 4 O5* OP2 OP1 OP3 CONECT OP2 2 P1 1HP3 CONECT OP1 1 P1 CONECT OP3 2 P1 1HP2 CONECT 1HP3 1 OP2 CONECT 1HP2 1 OP3 CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 1H4* 1 C4* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT 1H1* 1 C1* CONECT 1HN3 1 N3 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 3HC7 1 C7 CONECT 1HC6 1 C6 CONECT 1H3* 1 C3* END HET FDM 35 HETSYN FDM PHOSPHORIC ACID MONO-[3-FLUORO-5-(5-METHYL-2,4-DIOXO- HETSYN 2 FDM 3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-TETRAHYRO-FURAN-2- HETSYN 3 FDM YLMETHYL] ESTER HETNAM FDM 3'-FLUORO-3'-DEOXYTHYMIDINE MONOPHOSPHATE FORMUL FDM C10 H14 N2 O7 F1 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 1H7 2H7 3H7 CONECT O4 2 C5 C3 CONECT C3 3 O4 N2 O3 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 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- HETSYN 2 FDN OXAZOLIDINE-2,4-DIONE HETNAM FDN (5S)-3-ANILINO-5-(2,4-DIFLUOROPHENYL)-5-METHYL-1,3- HETNAM 2 FDN OXAZOLIDINE-2,4-DIONE FORMUL FDN C16 H12 N2 O3 F2 RESIDUE FDP 34 CONECT P1 4 O2 O1P O2P O3P CONECT O1P 1 P1 CONECT O2P 2 P1 2HOP CONECT O3P 2 P1 3HOP CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 1H1 2H1 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 1H6 2H6 CONECT O6 2 C6 P2 CONECT P2 4 O6 O4P O5P O6P CONECT O4P 1 P2 CONECT O5P 2 P2 5HOP CONECT O6P 2 P2 6HOP CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 5HOP 1 O5P CONECT 6HOP 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 2HOP CONECT O3P 2 P1 3HOP CONECT C21 4 P1 C2 1H21 2H21 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 1H6 2H6 CONECT O6 2 C6 P2 CONECT P2 4 O6 O4P O5P O6P CONECT O4P 1 P2 CONECT O5P 2 P2 5HOP CONECT O6P 2 P2 6HOP CONECT 6HOP 1 O6P CONECT 5HOP 1 O5P CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H6 1 C6 CONECT 2H6 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 1H21 1 C21 CONECT 2H21 1 C21 END HET FDQ 32 HETNAM FDQ D-GLUCO-2,5-ANHYDRO-1-DEOXY-1-PHOSPHONOHEXITOL-6- HETNAM 2 FDQ PHOSPHATE 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 H1 N8 CONECT C2 3 C1 C5 C3 CONECT C3 3 C2 H3 O7 CONECT C5 4 C2 S6 H5 C10 CONECT S6 2 C5 C11 CONECT O7 1 C3 CONECT N8 3 C1 C9 HN8 CONECT C9 3 N8 C12 C11 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 H14 N18 CONECT O15 1 C12 CONECT N16 2 C10 N17 CONECT N17 2 N16 N18 CONECT N18 3 C14 N17 C19 CONECT C19 4 N18 1H19 2H19 3H19 CONECT H13 1 O13 CONECT H11 1 C11 CONECT H5 1 C5 CONECT H14 1 C14 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT H3 1 C3 CONECT H1 1 C1 CONECT HN8 1 N8 END HET FDT 28 HETSYN FDT 7-(1-METHYL-1,2,3-TRIAZOL-4-YL)-6-FORMYL-2,7-DIHYDRO- HETSYN 2 FDT [1,4]THIAZEPINE-3-CARBOXYLIC ACID, BRL42715, C6-(N1- HETSYN 3 FDT METHYL-1,2,3-TRIAZOLYLMETHYLENE)PENEM HETNAM FDT (7R)-6-FORMYL-7-(1-METHYL-1H-1,2,3-TRIAZOL-4-YL)-4,7- HETNAM 2 FDT DIHYDRO-1,4-THIAZEPINE-3-CARBOXYLIC ACID FORMUL FDT C10 H10 N4 O3 S1 RESIDUE FE 1 CONECT FE 0 END HET FE 1 HETNAM FE FE (III) ION FORMUL FE FE1 3+ RESIDUE FE2 1 CONECT FE 0 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 2FE1 FE2 CONECT NA 2FE2 NB CONECT NB 2 NA NC CONECT NC 1 NB END HET FEA 6 HETNAM FEA MONOAZIDO-MU-OXO-DIIRON FORMUL FEA N3 O1 FE2 RESIDUE FEC 85 CONECT O1A 2 H1A CGA CONECT CGA 3 O1A O2A CBA CONECT O2A 1 CGA CONECT CBA 4 CGA 1HBA 2HBA CAA CONECT CAA 4 CBA 1HAA 2HAA C3A CONECT C3A 3 CAA C2A C4A CONECT C2A 3 C3A C1A CMA CONECT C1A 3 C2A CHA NA CONECT CHA 3 C1A HHA C4D CONECT C4D 3 CHA ND C3D CONECT ND 3 C4D C1D FE CONECT C1D 3 ND CHD C2D CONECT CHD 3 C1D HHD C4C 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 HHC C4B 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 1HMB 2HMB 3HMB CONECT CAB 4 C3B 1HAB 2HAB CBB CONECT CBB 4 CAB 1HBB 2HBB CGB CONECT CGB 3 CBB O1B O2B CONECT O1B 1 CGB CONECT O2B 2 CGB H2B CONECT CAC 4 C2C 1HAC 2HAC CBC CONECT CBC 4 CAC 1HBC 2HBC CGC CONECT CGC 3 CBC O1C O2C CONECT O1C 1 CGC CONECT O2C 2 CGC H2C CONECT CMC 4 C3C 1HMC 2HMC 3HMC CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C4D C2D CAD CONECT CAD 4 C3D 1HAD 2HAD CBD CONECT CBD 4 CAD 1HBD 2HBD CGD CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT CMD 4 C2D 1HMD 2HMD 3HMD CONECT CMA 4 C2A 1HMA 2HMA 3HMA CONECT H1A 1 O1A CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT HHA 1 CHA CONECT HHD 1 CHD CONECT HHC 1 CHC CONECT HHB 1 CHB CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT H2B 1 O2B CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT H2C 1 O2C CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HBD 1 CBD CONECT 2HBD 1 CBD CONECT H2D 1 O2D CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA END HET FEC 85 HETSYN FEC FE-COPROPORPHYRIN III HETNAM FEC 1,3,5,8-TETRAMETHYL-PORPHINE-2,4,6,7-TETRAPROPIONIC HETNAM 2 FEC ACID FERROUS COMPLEX FORMUL FEC C36 H36 N4 O8 FE1 RESIDUE FEL 10 CONECT FE 3 O1 O2 O3 CONECT O1 3FE 1HO1 2HO1 CONECT O2 3FE 1HO2 2HO2 CONECT O3 3FE 1HO3 2HO3 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 CONECT 1HO2 1 O2 CONECT 2HO2 1 O2 CONECT 1HO3 1 O3 CONECT 2HO3 1 O3 END HET FEL 10 HETNAM FEL HYDRATED FE FORMUL FEL H6 O3 FE1 3+ RESIDUE FEM 37 CONECT FE 10 C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 CONECT C1 4FE C2 C5 C11 CONECT C2 4FE C1 C3 H2 CONECT C3 4FE C2 C4 H3 CONECT C4 4FE C3 C5 H4 CONECT C5 4FE C1 C4 H5 CONECT C6 4FE C7 C10 H6 CONECT C7 4FE C6 C8 H7 CONECT C8 4FE C7 C9 H8 CONECT C9 4FE C8 C10 H9 CONECT C10 4FE C6 C9 H10 CONECT C11 4 C1 C12 1H11 2H11 CONECT C12 4 C11 N13 1H12 2H12 CONECT N13 3 C12 C14 C17 CONECT C14 3 N13 C15 O18 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 3 N13 C16 O19 CONECT O18 1 C14 CONECT O19 1 C17 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 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 FEM 37 HETNAM FEM N-(2-FERROCENYLETHYL)MALEIMIDE FORMUL FEM C16 H17 N1 O2 FE1 RESIDUE FEN 62 CONECT C1 4 C2 C6 C16 C17 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 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 1H16 2H16 3H16 CONECT C17 4 C1 1H17 2H17 3H17 CONECT C18 4 C5 1H18 2H18 3H18 CONECT C19 4 C9 1H19 2H19 3H19 CONECT C20 4 C13 1H20 2H20 3H20 CONECT C1' 3 N 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 O 1 C15 CONECT N 3 C15 C1' HN CONECT O4' 2 C4' 'HO4 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 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 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 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 2FE1 FE2 END HET FEO 3 HETNAM FEO MU-OXO-DIIRON FORMUL FEO O1 FE2 RESIDUE FEP 50 CONECT C1 4 C2 C6 1HC1 2HC1 CONECT C2 4 C1 C3 1HC2 2HC2 CONECT C3 4 C2 C4 1HC3 2HC3 CONECT C4 4 C3 C13 1HC4 2HC4 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 HO2 1 OP2 CONECT HO3 1 OP3 CONECT HO5 1 OP5 CONECT HO6 1 OP6 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H15 1 C15 END HET FEP 50 HETNAM FEP [(4-{4-[4-(DIFLUORO-PHOSPHONO-METHYL)-PHENYL]-BUTYL}- HETNAM 2 FEP PHENYL)-DIFLUORO-METHYL]-PHOSPHONIC ACID FORMUL FEP C18 H20 O6 F4 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 1H10 2H10 3H10 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 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 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 2FE1 FE2 CONECT S2 2FE1 FE2 END HET FES 4 HETNAM FES FE2/S2 (INORGANIC) CLUSTER FORMUL FES FE2 S2 RESIDUE FEX 75 CONECT C26 4 O2 1H26 2H26 3H26 CONECT O2 2 C26 C25 CONECT C25 3 O2 O3 C24 CONECT O3 1 C25 CONECT C24 4 C25 C23 1H24 2H24 CONECT C23 4 C24 C21 1H23 2H23 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 1H15 2H15 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 1H2 2H2 3H2 CONECT C3 4 N1 1H3 2H3 3H3 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 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H22 1 C22 CONECT 1H15 1 C15 CONECT 2H15 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 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) HETNAM 2 FEX BIPHENYL-4-YL]METHYL}AMINO]PHENYL}ACRYLATE FORMUL FEX C32 H38 N2 O3 RESIDUE FF3 17 CONECT N4 31HN4 2HN4 C1 CONECT C1 3 N4 N1 S1 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 1HN3 2HN3 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 END HET FF3 17 HETNAM FF3 1-(5-AMINO-1,3,4-THIADIAZOL-2-YL)-1,1- HETNAM 2 FF3 DIFLUOROMETHANESULFONAMIDE FORMUL FF3 C3 H4 N4 O2 F2 S2 RESIDUE FFB 34 CONECT C01 3 C02 C06 CH01 CONECT C02 3 C01 C03 CH02 CONECT C03 3 C02 C04 S11 CONECT C04 3 C03 C05 CH04 CONECT C05 3 C04 C06 CH05 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 NH09 CONECT C10 4 N09 C15 1H10 2H10 CONECT S11 4 C03 NP2 O13 O14 CONECT NP2 3 S11 1HNP 2HNP 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 1H10 1 C10 CONECT 2H10 1 C10 CONECT NH09 1 N09 CONECT CH01 1 C01 CONECT CH02 1 C02 CONECT CH04 1 C04 CONECT CH05 1 C05 CONECT 1HNP 1 NP2 CONECT 2HNP 1 NP2 END HET FFB 34 HETNAM FFB N-(2,3,4,5,6-PENTAFLOURO-BENZYL)-4-SULFAMOYL-BENZAMIDE FORMUL FFB C14 H9 N2 O3 F5 S1 RESIDUE FFC 43 CONECT C1A 4 C2A O5A 1H1A 2H1A 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 1H6A 2H6A CONECT F2A 1 C2A CONECT O3A 2 C3A AHO3 CONECT O4A 2 C4A C1B CONECT O5A 2 C1A C5A CONECT O6A 2 C6A AHO6 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 1H6B 2H6B CONECT O2B 2 C2B BHO2 CONECT O3B 2 C3B BHO3 CONECT O4B 2 C4B BHO4 CONECT O5B 2 C1B C5B CONECT O6B 2 C6B BHO6 CONECT 1H1A 1 C1A CONECT 2H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT 1H6A 1 C6A CONECT 2H6A 1 C6A CONECT AHO3 1 O3A CONECT AHO6 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT 1H6B 1 C6B CONECT 2H6B 1 C6B CONECT BHO2 1 O2B CONECT BHO3 1 O3B CONECT BHO4 1 O4B CONECT BHO6 1 O6B END HET FFC 43 HETNAM FFC 2-DEOXY-2-FLUORO-B-D-CELLOBIOSIDE FORMUL FFC C12 H21 O9 F1 RESIDUE FFF 52 CONECT PA 4 O3A O2A O1A O5A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O5A 2 PA C1 CONECT PB 4 O2B O1B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3A 2 PA PB CONECT O3B 2 PB 3HOB CONECT C1 4 O5A C2 1H1 2H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C14 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C13 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C15 CONECT C12 4 C11 1H12 2H12 3H12 CONECT C15 4 C11 1H15 2H15 3H15 CONECT C13 4 C7 1H13 2H13 3H13 CONECT C14 4 C3 F3 F2 F1 CONECT F1 1 C14 CONECT F2 1 C14 CONECT F3 1 C14 CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 3HOB 1 O3B CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 END HET FFF 52 HETNAM FFF TRIFLUOROFURNESYL DIPHOSPHATE FORMUL FFF C15 H25 O7 F3 P2 RESIDUE FFO 55 CONECT N1 3 C2 C8A HN1 CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 1HN2 2HN2 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 1H9 2H9 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 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD 2HOE 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 1HN2 1 NA2 CONECT 2HN2 1 NA2 CONECT H7 1 C7 CONECT H6 1 C6 CONECT 1H9 1 C9 CONECT 2H9 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 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 2HOE 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 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 1H18 2H18 CONECT C17 4 C18 N16 1H17 2H17 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 1H7 2H7 CONECT C6 4 C7 N5 1H6 2H6 CONECT N5 3 C6 C3 HN5 CONECT C3 3 N5 O4 C2 CONECT O4 1 C3 CONECT C2 4 C3 BR1 1H2 2H2 CONECT BR1 1 C2 CONECT C14 4 C11 O15 1H14 2H14 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 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H16 1 N16 CONECT H11 1 C11 CONECT H10 1 N10 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HN5 1 N5 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H15 1 O15 END HET FG1 53 HETNAM FG1 N-[4-(2-{2-[3-(2-BROMO-ACETYLAMINO)-PROPIONYLAMINO]-3- HETNAM 2 FG1 HYDROXY-PROPIONYLAMINO}-ETHYL)-PHENYL]-OXALAMIC ACID FORMUL FG1 C18 H23 N4 O7 BR1 RESIDUE FGL 13 CONECT N 3 CA 2H 1H 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 2H 1 N CONECT 1H 1 N CONECT HA 1 CA CONECT HG1 1 OG1 CONECT HXT 1 OXT END HET FGL 13 HETNAM FGL 2-AMINOPROPANEDIOIC ACID FORMUL FGL C3 H5 N1 O4 RESIDUE FGP 20 CONECT N 3 CA 1HN 2HN 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 HA 1 CA CONECT HB 1 CB CONECT HOG 1 OG1 CONECT HO2 1 O2 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HO2P 1 O2P CONECT HO3P 1 O3P END HET FGP 20 HETNAM FGP 2-AMINO-3-HYDROXY-3-PHOSPHONOOXY-PROPIONIC ACID FORMUL FGP C3 H8 N1 O7 P1 RESIDUE FHB 16 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 F3 CONECT F3 1 C3 CONECT C4 3 C3 C5 O4 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 O3 F1 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 HC2 1 C2 CONECT HC3 1 C3 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HO1 1 O1 END HET FHC 19 HETSYN FHC (E)-2-FLUORO-P-HYDROXYCINNAMATE HETNAM FHC 2-FLUORO-3-(4-HYDROXYPHENYL)-2E-PROPENEOATE FORMUL FHC C9 H6 O3 F1 1- RESIDUE FHI 26 CONECT FAT 1 CAN CONECT CAN 3 FAT CAO CAM CONECT CAM 3 CAN HAM CAF CONECT CAF 3 CAM FAE CAG CONECT FAE 1 CAF CONECT CAG 3 CAF HAG CAH CONECT CAH 3 CAG CAO HAH CONECT CAO 3 CAN CAH CAP CONECT CAP 3 CAO CAQ CAI 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 IAS CONECT IAS 1 CAR CONECT CAK 3 CAJ CAR OAL CONECT OAL 2 CAK HAL CONECT HAD 1 OAD CONECT HAL 1 OAL CONECT HAQ 1 CAQ CONECT HAI 1 CAI CONECT HAM 1 CAM CONECT HAG 1 CAG CONECT HAH 1 CAH END HET FHI 26 HETSYN FHI IODODIFLUNISAL HETNAM FHI 2',4'-DIFLUORO-4-HYDROXY-5-IODO-1,1'-BIPHENYL-3- HETNAM 2 FHI CARBOXYLIC ACID FORMUL FHI C13 H7 O3 F2 I1 RESIDUE FHL 38 CONECT O1 1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 2 C1 H2 CONECT C2 4 C1 C3 1H2C 2H2C CONECT C3 4 C2 C4 1H3C 2H3C CONECT C4 3 C3 C5 NZ CONECT C5 4 C4 O3 1H5C 2H5C CONECT O3 2 C5 H3 CONECT NZ 2 C4 CE CONECT CE 4 NZ CD 1HEC 2HEC CONECT CD 4 CE CG 1HDC 2HDC CONECT CG 4 CD CB 1HGC 2HGC CONECT CB 4 CG CA 1HBC 2HBC CONECT CA 4 CB N C HA CONECT N 3 CA 1HN 2HN CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H2 1 O2 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT H3 1 O3 CONECT 1HEC 1 CE CONECT 2HEC 1 CE CONECT 1HDC 1 CD CONECT 2HDC 1 CD CONECT 1HGC 1 CG CONECT 2HGC 1 CG CONECT 1HBC 1 CB CONECT 2HBC 1 CB CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 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- HETNAM 2 FHL LYSINE 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 C20 F19 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 1H13 2H13 CONECT C11 4 C13 C12 O11 C10 CONECT O11 2 C11 H11 CONECT C12 4 C11 1H12 2H12 3H12 CONECT C10 3 C11 O10 N9 CONECT O10 1 C10 CONECT N9 3 C10 C6 HN9 CONECT C6 3 N9 C1 C5 CONECT C5 3 C6 C4 H5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N8 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 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT H11 1 O11 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H17 1 C17 CONECT HN9 1 N9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 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 N2 O5 F4 RESIDUE FHP 47 CONECT C1 4 C2 PA O1 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C15 C4 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C14 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C13 CONECT C12 4 C11 1H12 2H12 3H12 CONECT C13 4 C11 1H13 2H13 3H13 CONECT C14 4 C7 1H14 2H14 3H14 CONECT C15 4 C3 1H15 2H15 3H15 CONECT O1 2 C1 HO1 CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PA 3HOA CONECT PA 4 C1 O1A O2A O3A CONECT HO1 1 O1 CONECT 2HOA 1 O2A CONECT 3HOA 1 O3A CONECT H1 1 C1 CONECT H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 END HET FHP 47 HETSYN FHP FARNESYL HYDROXYPHOSPHONATE HETNAM FHP 1-HYDROXY-3,7,11-TRIMETHYLDODECA-2,6,10-TRIENE HETNAM 2 FHP PHOSPHONIC 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 H6 O6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1* 4 C5 C2* O4* H1* CONECT C2* 4 C1* C3* O2* H2* CONECT O2* 2 C2* 2HO* CONECT C3* 4 C2* C4* O3* H3* CONECT C4* 4 C3* O4* C5* H4* CONECT O3* 2 C3* H3T CONECT O4* 2 C1* C4* 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 2HOP CONECT O3P 2 P 3HOP 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 2HO* 1 O2* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT HO6 1 O6 END HET FHU 37 HETNAM FHU (5S,6R)-5-FLUORO-6-HYDROXY-PSEUDOURIDINE-5'- HETNAM 2 FHU MONOPHOSPHATE FORMUL FHU C9 H14 N2 O10 F1 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 1H21 2H21 CONECT O20 1 C19 CONECT C8I 4 C7I C9 1H8I 2H8I CONECT N1I 3 C2I C7I H1I CONECT O6I 1 C5 CONECT O3I 1 C2I CONECT 1H21 1 N21 CONECT 2H21 1 N21 CONECT H9 1 C9 CONECT 1H8I 1 C8I CONECT 2H8I 1 C8I CONECT H4 1 N4 CONECT H1I 1 N1I CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 END HET FID 30 HETSYN FID FIDARESTAT HETNAM FID (2S,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'- HETNAM 2 FID IMIDAZOLIDINE]-2',5'-DIONE FORMUL FID C12 H10 N3 O4 F1 RESIDUE FIH 40 CONECT C1 3 C6 H1 C2 CONECT C2 3 C1 F12 C3 CONECT C3 3 C2 H3 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C10 C6 CONECT C6 3 C1 C5 H6 CONECT C7 3 C14 S11 C8 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 H17 S18 CONECT S18 4 N17 O26 O27 C20 CONECT C19 3 C24 C20 H19 CONECT C20 3 S18 C19 C21 CONECT C21 3 C20 H21 C22 CONECT C22 3 C21 H22 C23 CONECT C23 3 C22 C24 C25 CONECT C24 3 C19 C23 H24 CONECT C25 4 C23 1H25 2H25 3H25 CONECT O26 1 S18 CONECT O27 1 S18 CONECT H15 1 O15 CONECT H9 1 C9 CONECT H17 1 N17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H19 1 C19 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 END HET FIH 40 HETSYN FIH 5-(4-FLUOROPHENYL)-3-(TOSYLAMINO)THIOPHENE-2- HETSYN 2 FIH CARBOXYLIC ACI HETNAM FIH 5-(4-FLUOROPHENYL)-3-{[(4-METHYLPHENYL)SULFONYL]AMINO} HETNAM 2 FIH THIOPHENE-2-CARBOXYLIC ACID FORMUL FIH C18 H14 N1 O4 F1 S2 RESIDUE FII 54 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 3 C1 C6 C10 CONECT C6 4 C2 1H6 2H6 3H6 CONECT C10 3 C2 C11 1H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C15 1H12 2H12 CONECT C15 3 C12 C18 C22 CONECT C18 4 C15 1H18 2H18 3H18 CONECT C22 3 C15 C23 1H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C27 1H24 2H24 CONECT C27 3 C24 C30 C34 CONECT C30 4 C27 1H30 2H30 3H30 CONECT C34 3 C27 C35 1H34 CONECT C35 4 C34 O36 1H35 2H35 CONECT O36 2 C35 N42 CONECT N42 3 O36 C43 1HN CONECT C43 3 N42 O44 C45 CONECT O44 1 C43 CONECT C45 4 C43 P46 1H45 2H45 CONECT P46 4 C45 O49 O50 O51 CONECT O49 1 P46 CONECT O50 2 P46 1H50 CONECT O51 2 P46 1H51 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1HN 1 N42 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H51 1 O51 CONECT 1H50 1 O50 END HET FII 54 HETSYN FII FPP ANALOG HETNAM FII [(3,7,11-TRIMETHYL-DODECA-2,6,10-TRIENYLOXYCARBAMOYL)- HETNAM 2 FII METHYL]-PHOSPHONIC ACID FORMUL FII C17 H30 N1 O5 P1 RESIDUE FIL 41 CONECT O19 1 C18 CONECT C18 3 O19 O21 N20 CONECT N20 3 C18 1H20 2H20 CONECT O21 2 C18 N2 CONECT N2 2 O21 C1 CONECT C1 3 N2 C3 C17 CONECT C17 4 C1 1H17 2H17 3H17 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 1H8 2H8 3H8 CONECT C9 3 C6 C16 O10 CONECT C16 3 C3 C9 H16 CONECT O10 2 C9 C11 CONECT C11 4 O10 C15 C12 H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C11 C14 1H15 2H15 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H16 1 C16 CONECT H11 1 C11 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H20 1 N20 CONECT 2H20 1 N20 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 C2 C15 C4 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 O1 C1 CONECT C1 3 C17 C2 H1 CONECT C2 3 C14 C1 H2 CONECT O1 2 C17 C3 CONECT C3 4 O1 1H3 2H3 3H3 CONECT C4 3 C14 C9 C5 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 1H12 2H12 3H12 CONECT C13 4 C11 1H13 2H13 3H13 CONECT P1 4 C10 O4 O5 O6 CONECT O4 2 P1 HO4 CONECT O5 1 P1 CONECT O6 2 P1 HO6 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 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] HETNAM 2 FIN AMINO}-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 1H3P 2H3P CONECT C2P 4 C3P C1P 1H2P 2H2P CONECT C1P 4 C2P OP4 1H1P 2H1P 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 1H3P 1 C3P CONECT 2H3P 1 C3P CONECT 1H2P 1 C2P CONECT 2H2P 1 C2P CONECT 1H1P 1 C1P CONECT 2H1P 1 C1P CONECT HO2 1 OP2 CONECT HO3 1 OP3 END HET FIP 31 HETNAM FIP 5-FLUOROINDOLE PROPANOL PHOSPHATE FORMUL FIP C11 H13 N1 O4 F1 P1 RESIDUE FIR 30 CONECT O3I 1 C2I CONECT O6I 1 C5 CONECT N1I 3 C7I H1I C2I CONECT C2I 3 O3I N1I N4 CONECT N4 3 C2I HN4 C5 CONECT O10 2 C9 C11 CONECT C16 3 C11 H16 C15 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 H9 C8I CONECT C5 3 O6I N4 C7I CONECT F17 1 C14 CONECT O20 1 C19 CONECT N21 31H21 2H21 C19 CONECT C19 3 C9 O20 N21 CONECT C7I 4 N1I C12 C5 C8I CONECT C8I 4 C9 C7I 1H8I 2H8I CONECT 1H21 1 N21 CONECT 2H21 1 N21 CONECT H9 1 C9 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H1I 1 N1I CONECT HN4 1 N4 CONECT 1H8I 1 C8I CONECT 2H8I 1 C8I END HET FIR 30 HETSYN FIR FIDARESTAT(STEREOISOMER) HETNAM FIR (2R,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'- HETNAM 2 FIR IMIDAZOLIDINE]-2',5'-DIONE FORMUL FIR C12 H10 N3 O4 F1 RESIDUE FIS 30 CONECT O3I 1 C2I CONECT O6I 1 C5 CONECT N1I 3 C7I H1I C2I CONECT C2I 3 O3I N1I N4 CONECT N4 3 C2I HN4 C5 CONECT F17 1 C14 CONECT C16 3 C11 H16 C15 CONECT C11 3 C16 O10 C12 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 31H21 2H21 C19 CONECT O20 1 C19 CONECT C19 3 N21 O20 C9 CONECT C7I 4 N1I C12 C5 C8I CONECT C8I 4 C7I C9 1H8I 2H8I CONECT C9 4 O10 C19 C8I H9 CONECT 1H21 1 N21 CONECT 2H21 1 N21 CONECT H9 1 C9 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H1I 1 N1I CONECT HN4 1 N4 CONECT 1H8I 1 C8I CONECT 2H8I 1 C8I END HET FIS 30 HETSYN FIS FIDARESTAT(STEREOISOMER) HETNAM FIS (2S,4R)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'- HETNAM 2 FIS IMIDAZOLIDINE]-2',5'-DIONE FORMUL FIS C12 H10 N3 O4 F1 RESIDUE FK5 126 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 N7 H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 N7 1H6 2H6 CONECT C8 3 N7 C9 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 1H12 2H12 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 1H16 2H16 CONECT C17 4 C16 C18 C36 H17 CONECT C18 4 C17 C19 1H18 2H18 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 1H23 2H23 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 1H30 2H30 CONECT C31 4 C30 C32 O11 H31 CONECT C32 4 C31 C33 O12 H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C29 C33 1H34 2H34 CONECT C35 4 C11 1H35 2H35 3H35 CONECT C36 4 C17 1H36 2H36 3H36 CONECT C37 4 C19 1H37 2H37 3H37 CONECT C38 4 C21 C39 1H38 2H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 1H40 2H40 CONECT C41 4 C25 1H41 2H41 3H41 CONECT C42 4 C27 1H42 2H42 3H42 CONECT C43 4 O7 1H43 2H43 3H43 CONECT C44 4 O8 1H44 2H44 3H44 CONECT C45 4 O11 1H45 2H45 3H45 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 0HO1 CONECT O11 2 C31 C45 CONECT O12 2 C32 2HO1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 3H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 1 C45 CONECT HO6 1 O6 CONECT 0HO1 1 O10 CONECT 2HO1 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 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 N1 1H6 2H6 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 1H11 2H11 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 1H34 2H34 3H34 CONECT O7 2 C12 C42 CONECT C42 4 O7 1H42 2H42 3H42 CONECT C14 4 C13 O8 C15 H14 CONECT O8 2 C14 C43 CONECT C43 4 O8 1H43 2H43 3H43 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C35 C17 H16 CONECT C35 4 C16 1H35 2H35 3H35 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 3 C17 C36 C19 CONECT C36 4 C18 1H36 2H36 3H36 CONECT C19 3 C18 C20 H19 CONECT C20 4 C19 C37 C21 H20 CONECT C37 4 C20 C51 1H37 2H37 CONECT C21 3 C20 O9 C22 CONECT O9 1 C21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 O10 C24 H23 CONECT O10 2 C23 HO0 CONECT C24 4 C23 C40 C25 H24 CONECT C40 4 C24 1H40 2H40 3H40 CONECT C25 4 O1 C24 C26 H25 CONECT C26 3 C25 C41 C27 CONECT C41 4 C26 1H41 2H41 3H41 CONECT C27 3 C26 C28 H27 CONECT C28 4 C27 C29 C33 H28 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 4 C29 C31 O11 H30 CONECT C31 4 C30 C32 O12 H31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C28 C32 1H33 2H33 CONECT O11 2 C30 C44 CONECT C44 4 O11 1H44 2H44 3H44 CONECT O12 2 C31 HO2 CONECT C51 4 C37 O17 1H51 2H51 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 1H49 2H49 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 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HO6 1 O6 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 CONECT H14 1 C14 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 3H43 1 C43 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H16 1 C16 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT H19 1 C19 CONECT H20 1 C20 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H23 1 C23 CONECT HO0 1 O10 CONECT H24 1 C24 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 1 C40 CONECT H25 1 C25 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 CONECT H27 1 C27 CONECT H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT HO2 1 O12 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT HN2 1 N2 CONECT 1H49 1 C49 CONECT 2H49 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 HETNAM 2 FKA ESTER 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 1H9 2H9 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 1H9 1 C9 CONECT 2H9 1 C9 CONECT HO9 1 O9 END HET FKD 33 HETSYN FKD 2-KETO-3-DEOXY-D-GLYCERO-D-GALACTO-3-FLUORONONONIC HETSYN 2 FKD ACID; 2,6-ANHYDRO-3-DEOXY-3-FLUORONONONIC ACID HETNAM FKD 2,6-ANHYDRO-3-DEOXY-3-FLUORO-L-ARABINO-D-GALACTO- HETNAM 2 FKD NONONIC ACID FORMUL FKD C9 H15 O8 F1 RESIDUE FKI 18 CONECT N 3 CA 2H 1H CONECT CA 4 N C CB HA CONECT C 3 CA O CD CONECT O 1 C CONECT CB 4 CA CG 2HB 1HB 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 2H 1 N CONECT 1H 1 N CONECT HA 1 CA CONECT 2HB 1 CB CONECT 1HB 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 N1 O3 F2 RESIDUE FKP 89 CONECT C1 4 C2 C10 O2 H1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 C18 C19 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 O3 H6 CONECT O3 2 C6 HO3 CONECT C7 4 C6 C8 O4 H7 CONECT O4 2 C7 C21 CONECT C8 4 C7 C9 C17 O1 CONECT O1 2 C8 C13 CONECT C9 4 C8 C10 C11 O6 CONECT O6 2 C9 HO6 CONECT C10 4 C1 C5 C9 C20 CONECT C11 3 C9 C12 O7 CONECT O7 1 C11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 O1 C12 C14 C16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 1H15 2H15 CONECT C16 4 C13 1H16 2H16 3H16 CONECT C17 4 C8 1H17 2H17 3H17 CONECT C18 4 C4 1H18 2H18 3H18 CONECT C19 4 C4 1H19 2H19 3H19 CONECT C20 4 C10 1H20 2H20 3H20 CONECT C21 3 O4 C22 O5 CONECT O5 1 C21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 N1 1H25 2H25 CONECT N1 3 C25 C26 C29 CONECT C26 4 N1 C27 1H26 2H26 CONECT C27 4 C26 N2 1H27 2H27 CONECT N2 3 C27 C28 C30 CONECT C28 4 N2 C29 1H28 2H28 CONECT C29 4 N1 C28 1H29 2H29 CONECT C30 4 N2 1H30 2H30 3H30 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO3 1 O3 CONECT H7 1 C7 CONECT HO6 1 O6 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 END HET FKP 89 HETNAM FKP METHYLPIPERAZINOFORSKOLIN FORMUL FKP C30 H50 N2 O7 RESIDUE FL1 64 CONECT S1 4 N1 O1 O2 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 1HN1 2HN1 CONECT C1 3 S1 C6 C2 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 1H7 2H7 CONECT C29 4 C7 N2 1H29 2H29 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 C27 C25 CONECT C17 3 C27 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 O6 C20 CONECT C20 3 C19 C28 H20 CONECT C21 3 C26 C22 H21 CONECT C22 3 C21 O7 C23 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 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H29 1 C29 CONECT 2H29 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 HO7 1 O7 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H3 1 C3 CONECT H2 1 C2 END HET FL1 64 HETSYN FL1 (4-SULFAMOYLPHENYLETHYLTHIOUREIDO)FLUORESCEIN HETNAM FL1 5-{[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO) HETNAM 2 FL1 CARBONOTHIOYL]AMINO}-2-(6-HYDROXY-3-OXO-3H-XANTHEN-9- HETNAM 3 FL1 YL)BENZOIC ACID 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 1H13 2H13 3H13 CONECT C14 3 C12 O O1 CONECT O 1 C14 CONECT O1 2 C14 C16 CONECT F 1 C11 CONECT C16 4 O1 1H16 2H16 3H16 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 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 END HET FL2 34 HETNAM FL2 FLURBIPROFEN METHYL ESTER FORMUL FL2 C16 H15 O2 F1 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 C3* CONECT C4 3 C3 C4A O4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 1H5 CONECT C6 3 C5 C7 O6 CONECT C7 3 C6 C8 1H7 CONECT C8 3 C7 C8A 1H8 CONECT C8A 3 O1 C4A C8 CONECT C1' 3 C2 C2' C6' CONECT C2' 3 C1' C3' 1H2' CONECT C3' 3BR3 C2' C4' CONECT C4' 3 C3' C5' O4' CONECT C5' 3BR5 C4' C6' CONECT C6' 3 C1' C5' 1H6' CONECT O4' 2 C4' OH4' CONECT C3* 4 C3 1H3* 2H3* 3H3* CONECT O4 1 C4 CONECT O6 2 C6 1HO6 CONECT OH4' 1 O4' CONECT 1H6' 1 C6' CONECT 1H2' 1 C2' CONECT 1H3* 1 C3* CONECT 2H3* 1 C3* CONECT 3H3* 1 C3* CONECT 1H5 1 C5 CONECT 1H8 1 C8 CONECT 1H7 1 C7 CONECT 1HO6 1 O6 END HET FL8 32 HETNAM FL8 6,4'-DIHYDROXY-3-METHYL-3',5'-DIBROMOFLAVONE FORMUL FL8 C16 H10 O4 BR2 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 O6 BR2 RESIDUE FLA 13 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 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 HN2 1 N CONECT HA 1 CA CONECT HXT 1 OXT END HET FLA 13 HETNAM FLA TRIFLUOROALANINE FORMUL FLA C3 H4 N1 O2 F3 RESIDUE FLC 18 CONECT CAC 3 CA OA1 OA2 CONECT CA 4 CAC CB 1HA 2HA CONECT CB 4 CA CBC CG OHB CONECT CBC 3 CB OB1 OB2 CONECT CG 4 CB CGC 1HG 2HG 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 1HA 1 CA CONECT 2HA 1 CA CONECT HOB 1 OHB CONECT 1HG 1 CG CONECT 2HG 1 CG 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 C14 C9 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 1H18 2H18 3H18 CONECT C19 4 N2 C20 1H19 2H19 CONECT C20 4 C19 N21 1H20 2H20 CONECT N21 4 C20 C22 1HN2 2HN2 CONECT C22 4 N21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 XC24 1H24 2H24 CONECT XC1 3XN2 XC17 XH1 CONECT XN2 3XC1 XC3 XC19 CONECT XC3 3XN2 XC4 XH3 CONECT XC4 3XC3 XC12 XH4 CONECT XC5 3XC6 XC12 XH5 CONECT XC6 3XC5 XC13 XH6 CONECT XN7 3XC13 XC14 XHN7 CONECT XC8 3XC14 XC9 XH8 CONECT XC9 3XC8 XC10 XH9 CONECT XC10 3XC9 XO10 XC11 CONECT XO10 2XC10 XC18 CONECT XC11 3XC10 XC15 XH11 CONECT XC12 3XC4 XC5 XC17 CONECT XC13 3XC6 XN7 XC16 CONECT XC14 3XN7 XC8 XC15 CONECT XC15 3XC11 XC14 XC16 CONECT XC16 3XC13 XC15 XC17 CONECT XC17 3XC1 XC12 XC16 CONECT XC18 4XO10 1HX8 2HX8 3HX8 CONECT XC19 4XN2 XC20 1HX9 2HX9 CONECT XC20 4XC19 XN21 1HX0 2HX0 CONECT XN21 4XC20 XC22 XHN1 XHN2 CONECT XC22 4XN21 XC23 1HX2 2HX2 CONECT XC23 4XC22 XC24 1HX3 2HX3 CONECT XC24 4 C24 XC23 1HX4 2HX4 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 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1HN2 1 N21 CONECT 2HN2 1 N21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT XH1 1XC1 CONECT XH3 1XC3 CONECT XH4 1XC4 CONECT XH5 1XC5 CONECT XH6 1XC6 CONECT XHN7 1XN7 CONECT XH8 1XC8 CONECT XH9 1XC9 CONECT XH11 1XC11 CONECT 1HX8 1XC18 CONECT 2HX8 1XC18 CONECT 3HX8 1XC18 CONECT 1HX9 1XC19 CONECT 2HX9 1XC19 CONECT 1HX0 1XC20 CONECT 2HX0 1XC20 CONECT XHN1 1XN21 CONECT XHN2 1XN21 CONECT 1HX2 1XC22 CONECT 2HX2 1XC22 CONECT 1HX3 1XC23 CONECT 2HX3 1XC23 CONECT 1HX4 1XC24 CONECT 2HX4 1XC24 END HET FLD 98 HETSYN FLD FLEXI-DI HETNAM FLD BIS-(N-ETHYLPYRIDINIUM-(3-METHOXYCARBAZOLE))HEXANE-1, HETNAM 2 FLD 6-DIAMINE FORMUL FLD C42 H48 N6 O2 4+ RESIDUE FLE 31 CONECT N 3 CA C2 HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG 1HD1 2HD1 3HD1 CONECT CD2 4 CG 1HD2 2HD2 3HD2 CONECT C 3 CA O OXT 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 HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 CG CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 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 H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HO2 1 O2 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 N1 O2 F3 RESIDUE FLG 48 CONECT S1 2 C21 N2 CONECT C21 3 S1 N1 H21 CONECT N1 2 C21 C17 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 2 C6 H3 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 1 C1 CONECT N2 2 S1 C22 CONECT C22 4 N2 C23 1H22 2H22 CONECT C23 4 C22 1H23 2H23 3H23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H4 1 O4 CONECT H15 1 C15 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H3 1 O3 CONECT H12 1 C12 CONECT H2 1 C2 CONECT H13 1 C13 END HET FLG 48 HETNAM FLG FLUORESCEINYLTHIOUREIDO FORMUL FLG C23 H17 N2 O5 S1 RESIDUE FLH 4 CONECT C1 31H1 2H1 O1 CONECT O1 1 C1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 END HET FLH 4 HETSYN FLH METHANAL, OXOMETHANE, OXYMETHYLENE, METHYLENE OXIDE, HETSYN 2 FLH FORMIC 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 1HC4 2HC4 3HC4 CONECT C5 3 C2 C9 HC5 CONECT N6 3 C2 1HN6 2HN6 CONECT C7 3 C3 C9 HC7 CONECT F8 1 C3 CONECT C9 3 C5 C7 HC9 CONECT HC5 1 C5 CONECT HC9 1 C9 CONECT HC7 1 C7 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 3HC4 1 C4 END HET FLM 17 HETNAM FLM 3-FLUORO-2-METHYL-ANILINE FORMUL FLM C7 H8 N1 F1 RESIDUE FLN 27 CONECT O1 2 C2 C8A CONECT C8A 3 O1 C4A C8 CONECT C4A 3 C8A C4 C5 CONECT C4 3 C4A O4 C3 CONECT C3 3 C4 3H C2 CONECT C2 3 O1 C3 C1* CONECT C1* 3 C2 C2* C6* CONECT C2* 3 C1* H2* C3* CONECT C3* 3 C2* H3* C4* 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 5H C6 CONECT C6 3 C5 6H C7 CONECT C7 3 C6 C8 7H CONECT C8 3 C8A C7 8H CONECT 3H 1 C3 CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT H5* 1 C5* CONECT H6* 1 C6* CONECT 8H 1 C8 CONECT 7H 1 C7 CONECT 6H 1 C6 CONECT 5H 1 C5 END HET FLN 27 HETSYN FLN FLAVONE HETNAM FLN 2-PHENYL-4H-CHROMEN-4-ONE FORMUL FLN C15 H10 O2 RESIDUE FLO 1 CONECT F 0 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 1H13 2H13 3H13 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 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT HO1 1 O1 END HET FLP 31 HETNAM FLP FLURBIPROFEN FORMUL FLP C15 H13 O2 F1 RESIDUE FLQ 66 CONECT C1 3 C2 O1 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 C7 O3 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 O8* C11 C5* CONECT C11 3 C3 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C1 C12 H13 CONECT C14 3 N1 O4 C1* CONECT C16 4 C20 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 N1 1H19 2H19 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* C9* C5* 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 1H20 2H20 CONECT C21 4 C20 N2 1H21 2H21 CONECT N2 3 C21 C22 HN2 CONECT C22 3 N2 C23 O5 CONECT O5 1 C22 CONECT C23 4 C22 1H23 2H23 3H23 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT HN2 1 N2 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT HN1 1 N1 CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H8 1 C8 CONECT H7 1 C7 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT H2 1 C2 CONECT HO1 1 O1 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H6* 1 C6* END HET FLQ 66 HETSYN FLQ FLUORESCEIN ADDUCT HETNAM FLQ N-[6-(ACETYLAMINO)HEXYL]-3',6'-DIHYDROXY-3-OXO-3H- HETNAM 2 FLQ SPIRO[2-BENZOFURAN-1,9'-XANTHENE]-6-CARBOXAMIDE FORMUL FLQ C29 H28 N2 O7 RESIDUE FLT 33 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C 1HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 1HD1 CONECT CE1 3 CD1 CZ 1HE1 CONECT CD2 3 CG CE2 1HD2 CONECT CE2 3 CD2 CZ 1HE2 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 1HO1 CONECT O2 1 C3 CONECT O3 2 C2 1HO3 CONECT O4 1 C2 CONECT C3 3 C1 O1 O2 CONECT O 1 C CONECT C 3 CA O OXT CONECT OXT 2 C 1HOX CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HA 1 CA CONECT 1HOX 1 OXT CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 1HE1 1 CE1 CONECT 1HE2 1 CE2 CONECT 1HO3 1 O3 CONECT 1HO1 1 O1 END HET FLT 33 HETNAM FLT FLUOROMALONYL TYROSINE FORMUL FLT C12 H12 N1 O7 F1 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 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 HO1 1 O1 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 CAJ CAN 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 CAO OAE 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 HAG CAJ CONECT CAJ 3 CAM CAG OAD CONECT OAD 2 CAJ HAD CONECT HAC 1 OAC CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAD 1 OAD CONECT HAE 1 OAE CONECT HAF 1 CAF 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 1HB 2HB CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG 1HD1 2HD1 3HD1 CONECT CD2 4 CG 1HD2 2HD2 3HD2 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 1H2 2H2 CONECT C3 3 C2 C4 C6 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 2HOP CONECT O3 2 P1 3HOP CONECT HN 1 N CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 CG CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 1 CD2 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 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 2HOP 1 O2 CONECT 3HOP 1 O3 END HET FLX 57 HETNAM FLX N-[(FURAN-2-YL)CARBONYL]-(S)-LEUCYL-(R)-[1-AMINO-2(1H- HETNAM 2 FLX INDOL-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 1HN6 C66 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' C3' O2' H2' CONECT O2' 2 C2' 'HO2 CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' 'HO3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' 1H5' 2H5' CONECT O5' 2 C5' 'HO5 CONECT C66 4 N6 1H66 2H66 3H66 CONECT H2 1 C2 CONECT H7 1 N7 CONECT 1HN6 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 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 'HO5 1 O5' CONECT 1H66 1 C66 CONECT 2H66 1 C66 CONECT 3H66 1 C66 END HET FM1 35 HETSYN FM1 N7-METHYL-FORMYCIN A HETNAM FM1 2-HYDROXYMETHYL-5-(7-METHYLAMINO-3H-PYRAZOLO[4,3-D] HETNAM 2 FM1 PYRIMIDIN-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 1HN6 2HN6 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' C3' O2' H2' CONECT O2' 2 C2' 'HO2 CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' 'HO3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' 1H5' 2H5' CONECT O5' 2 C5' 'HO5 CONECT C11 4 N1 1H11 2H11 3H11 CONECT H2 1 C2 CONECT H7 1 N7 CONECT 1HN6 1 N6 CONECT 2HN6 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 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 'HO5 1 O5' CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 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)- HETNAM 2 FM2 5-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 1HM7 2HM7 3HM7 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 1HM8 2HM8 3HM8 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* 1H1* 2H1* 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* 1H5* 2H5* CONECT O5* 2 C5* P CONECT P 4 O5* O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT C1' 3 C2' O1' O2' CONECT O1' 1 C1' CONECT O2' 2 C1' 'HO2 CONECT C2' 4 C1' C3' 1H2' 2H2' CONECT C3' 4 C6 C2' C4' H3' CONECT C4' 4 C3' C5' 1H4' 2H4' CONECT C5' 4 C4' C6' 1H5' 2H5' CONECT C6' 4 C5' C7' 1H6' 2H6' CONECT C7' 4 C6' C8' 1H7' 2H7' CONECT C8' 4 C7' C9' 1H8' 2H8' CONECT C9' 4 C8' C11 1H9' 2H9' CONECT C11 4 C9' C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 1H15 2H15 3H15 CONECT HN3 1 N3 CONECT 1HM7 1 C7M CONECT 2HM7 1 C7M CONECT 3HM7 1 C7M CONECT 1HM8 1 C8M CONECT 2HM8 1 C8M CONECT 3HM8 1 C8M CONECT H9 1 C9 CONECT 1H1* 1 C1* CONECT 2H1* 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 'HO2 1 O2' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT H3' 1 C3' CONECT 1H4' 1 C4' CONECT 2H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT 1H8' 1 C8' CONECT 2H8' 1 C8' CONECT 1H9' 1 C9' CONECT 2H9' 1 C9' CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 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' 1H5' 2H5' 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 1H5' 1 C5' CONECT 2H5' 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 1HN6 2HN6 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' C3' O2' H2' CONECT O2' 2 C2' 'HO2 CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' 'HO3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' 1H5' 2H5' CONECT O5' 2 C5' 'HO5 CONECT H2 1 C2 CONECT H7 1 N7 CONECT 1HN6 1 N6 CONECT 2HN6 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 1H5' 1 C5' CONECT 2H5' 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 1H28 2H28 CONECT C24 4 C23 O26 C25 H24 CONECT O26 2 C24 H26 CONECT C25 4 C24 1H25 2H25 3H25 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 1H22 2H22 3H22 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N16 H15 CONECT N16 3 C12 C15 H16 CONECT HN9 1 N9 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT H11 1 C11 CONECT H16 1 N16 CONECT H15 1 C15 CONECT H27 1 O27 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 O26 CONECT 1H28 1 N28 CONECT 2H28 1 N28 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 END HET FMD 48 HETNAM FMD 4-((3R,4S,5R)-4-AMINO-3,5-DIHYDROXY-HEX-1-YNYL)-5- HETNAM 2 FMD FLUORO-3-[1-(3-METHOXY-1H-PYRROL-2-YL)-METH-(Z)- HETNAM 3 FMD YLIDENE]-1,3-DIHYDRO-INDOL-2-ONE FORMUL FMD C20 H20 N3 O4 F1 RESIDUE FME 22 CONECT N 3 CA CN HN CONECT CN 3 N O1 HCN CONECT O1 1 CN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB SD 1HG 2HG CONECT SD 2 CG CE CONECT CE 4 SD 1HE 2HE 3HE CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN 1 N CONECT HCN 1 CN CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 3HE 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 C6 H5 O C4 CONECT C2 4 C1 H2 F2 C3 CONECT F2 1 C2 CONECT C3 4 C2 H3 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 H4 O4 CONECT O4 2 C4 HO4 CONECT C6 4 C5 O6 1H6 2H6 CONECT O6 2 C6 HO6 CONECT O 2 C5 C1 CONECT C1 4 C2 O H1 F1 CONECT F1 1 C1 CONECT HO6 1 O6 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 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 O4 F2 RESIDUE FMI 80 CONECT FE 4 N C N D N A N B CONECT N A 3FE C4A C1A CONECT N B 3FE C4B C1B CONECT N C 3FE C4C C1C CONECT N D 3FE C4D C1D CONECT C1A 3 N A C2A CHA CONECT CHA 3 C1A C4D HHA CONECT C4D 3 N D CHA C3D CONECT C1B 3 N B C2B CHB CONECT CHB 3 C1B C4A HHB CONECT C4A 3 N A CHB C3A CONECT C1C 3 N C C2C CHC CONECT CHC 3 C1C C4B HHC CONECT C4B 3 N B CHC C3B CONECT C1D 3 N D C2D CHD CONECT CHD 3 C1D C4C HHD CONECT C4C 3 N C CHD C3C CONECT C2A 3 C1A C3A CAA CONECT CAA 4 C2A CBA 1HAA 2HAA CONECT C3A 3 C4A C2A CMA CONECT CMA 4 C3A 1HMA 2HMA 3HMA CONECT CBA 4 CAA CGA 1HBA 2HBA CONECT CGA 3 CBA O1A O2A CONECT O1A 2 CGA H1A CONECT O2A 1 CGA CONECT C2B 4 C1B C3B CLB CMB CONECT CLB 4 C2B 1HLB 2HLB 3HLB CONECT CMB 4 C2B CNB 1HMB 2HMB CONECT CNB 4 CMB 1HNB 2HNB 3HNB CONECT C3B 3 C4B C2B OAB CONECT OAB 1 C3B CONECT C2C 3 C1C C3C CMC CONECT CMC 4 C2C 1HMC 2HMC 3HMC CONECT C3C 3 C4C C2C CAC CONECT CAC 4 C3C CBC 1HAC 2HAC CONECT CBC 4 CAC 1HBC 2HBC 3HBC CONECT C2D 3 C1D C3D CMD CONECT CMD 4 C2D 1HMD 2HMD 3HMD CONECT C3D 3 C4D C2D CAD CONECT CAD 4 C3D CBD 1HAD 2HAD CONECT CBD 4 CAD CGD 1HBD 2HBD CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 3HBC 1 CBC CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT HHC 1 CHC CONECT 1HLB 1 CLB CONECT 2HLB 1 CLB CONECT 3HLB 1 CLB CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 1HNB 1 CNB CONECT 2HNB 1 CNB CONECT 3HNB 1 CNB CONECT HHB 1 CHB CONECT 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT H1A 1 O1A CONECT HHA 1 CHA CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HBD 1 CBD CONECT 2HBD 1 CBD CONECT H2D 1 O2D CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT HHD 1 CHD END HET FMI 80 HETNAM FMI FE-(4-MESOPORPHYRINONE)-R-ISOMER FORMUL FMI C34 H36 N4 O5 FE1 RESIDUE FMM 66 CONECT C1 4 S2 1H1 2H1 3H1 CONECT S2 4 C1 O3 O4 C5 CONECT O3 1 S2 CONECT O4 1 S2 CONECT C5 4 S2 C6 1H5 2H5 CONECT C6 4 C5 N7 1H6 2H6 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C9 1H8 2H8 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 C40 C15 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 C39 N22 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 1H28 2H28 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HN7 1 N7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H40 1 C40 CONECT H22 1 N22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H35 1 C35 CONECT H38 1 C38 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H15 1 C15 END HET FMM 66 HETNAM FMM N-{3-CHLORO-4-[(3-FLUOROBENZYL)OXY]PHENYL}-6-[5-({[2- HETNAM 2 FMM (METHYLSULFONYL)ETHYL]AMINO}METHYL)-2-FURYL]-4- HETNAM 3 FMM QUINAZOLINAMINE FORMUL FMM C29 H26 N4 O4 CL1 F1 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 1HM7 2HM7 3HM7 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 1HM8 2HM8 3HM8 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* 1H1* 2H1* 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* 1H5* 2H5* CONECT O5* 2 C5* P CONECT P 4 O5* O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT HN3 1 N3 CONECT H6 1 C6 CONECT 1HM7 1 C7M CONECT 2HM7 1 C7M CONECT 3HM7 1 C7M CONECT 1HM8 1 C8M CONECT 2HM8 1 C8M CONECT 3HM8 1 C8M CONECT H9 1 C9 CONECT 1H1* 1 C1* CONECT 2H1* 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOP 1 O2P CONECT 3HOP 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 O5* O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* C4 N8 CONECT N8 2 C9 N7 CONECT N7 3 N8 C5 HN7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 1HN6 2HN6 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 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 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 1HN6 1 N6 CONECT 2HN6 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 S F1 F2 F3 CONECT F1 1 C CONECT F2 1 C CONECT F3 1 C CONECT S 4 C N O1 O2 CONECT N 3 S 1HN 2HN CONECT O1 1 S CONECT O2 1 S CONECT 1HN 1 N CONECT 2HN 1 N END HET FMS 10 HETNAM FMS TRIFLUOROMETHANE SULFONAMIDE FORMUL FMS C1 H2 N1 O2 F3 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 38 CONECT N1 3 C2 C6 C1* CONECT N3 3 C2 C4 H3 CONECT O2 1 C2 CONECT C5 4 C4 C5M C6 F CONECT C2 3 N1 N3 O2 CONECT C5M 4 C5 1H5M 2H5M 3H5M CONECT C6 4 N1 C5 1H6C 2H6C 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* 1H5* 2H5* CONECT O5* 2 C5* P CONECT P 4 O5* O1P O2P O3P CONECT O1P 1 P CONECT O2P 1 P CONECT O3P 2 P H3P CONECT F 1 C5 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT H1* 1 C1* CONECT H3 1 N3 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT H2* 1 C2* CONECT HA 1 O2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT HB 1 O3* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H3P 1 O3P END HET FMU 38 HETNAM FMU 5-FLUORO-5-METHYLURIDINE-5'-MONOPHOSPHATE FORMUL FMU C10 H15 N2 O9 F1 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 1HN1 CONECT C21 3 N1 C22 C26 CONECT C22 3 C21 C23 1H22 CONECT C23 3 C22 C24 1H23 CONECT C24 3 C23 C25 1H24 CONECT C25 3 C24 C26 1H25 CONECT C26 3 C21 C25 1H26 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 1H7 2H7 3H7 CONECT C8 3 C5 C9 C13 CONECT C9 3 C8 C10 1H9 CONECT C10 3 C9 C11 1H10 CONECT C11 3 C10 C12 O14 CONECT C12 3 C11 C13 1H12 CONECT C13 3 C8 C12 1H13 CONECT O14 2 C11 C15 CONECT C15 3 O14 C16 C20 CONECT C16 3 C15 C17 1H16 CONECT C17 3 C16 C18 1H17 CONECT C18 3 C17 C19 1H18 CONECT C19 3 C18 C20 1H19 CONECT C20 3 C15 C19 1H20 CONECT 1H20 1 C20 CONECT 1H19 1 C19 CONECT 1H18 1 C18 CONECT 1H17 1 C17 CONECT 1H16 1 C16 CONECT 1H12 1 C12 CONECT 1H13 1 C13 CONECT 1H10 1 C10 CONECT 1H9 1 C9 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1HN1 1 N1 CONECT 1H22 1 C22 CONECT 1H23 1 C23 CONECT 1H24 1 C24 CONECT 1H25 1 C25 CONECT 1H26 1 C26 END HET FMX 46 HETSYN FMX 5-METHYL-5-(4-PHENOXYPHENYL)-3-(PHENYLAMINO)-2,4- HETSYN 2 FMX OXAZOLIDINEDIONE HETNAM FMX FAMOXADONE FORMUL FMX C22 H18 N2 O4 RESIDUE FNE 9 CONECT NI 2FE S4 CONECT FE 5NI S4 C1 C3 C2 CONECT C1 2FE O1 CONECT C2 2FE O2 CONECT C3 2FE O3 CONECT O1 1 C1 CONECT O2 1 C2 CONECT O3 1 C3 CONECT S4 2NI FE END HET FNE 9 HETNAM FNE (MU-SULPHIDO)-BIS(MU-CYS,S)-[TRICARBONYLIRON-DI-(CYS, HETNAM 2 FNE S)NICKEL(II)](FE-NI) FORMUL FNE C3 O3 FE1 NI1 S1 RESIDUE FNG 40 CONECT C1 4 O1 C2 O5 1H1 CONECT O1 2 C1 C7 CONECT C2 4 C1 O2 C3 1H2 CONECT O2 2 C2 1HO2 CONECT C3 4 C2 O3 C4 1H3 CONECT O3 2 C3 1HO3 CONECT C4 4 C3 O4 C5 1H4 CONECT O4 2 C4 1HO4 CONECT C5 4 C4 O5 C6 1H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 1H6 2H6 CONECT O6 2 C6 1HO6 CONECT C7 3 O1 C12 C8 CONECT C12 3 C7 C11 1H12 CONECT C11 3 C12 C10 N16 CONECT C10 3 C11 C9 1H10 CONECT C9 3 C10 C8 C13 CONECT C8 3 C7 C9 1H8 CONECT N16 3 C11 O17 O18 CONECT O17 1 N16 CONECT O18 1 N16 CONECT C13 3 C9 N15 O14 CONECT N15 3 C13 1H15 2H15 CONECT O14 1 C13 CONECT 1HO3 1 O3 CONECT 1H3 1 C3 CONECT 1HO4 1 O4 CONECT 1H4 1 C4 CONECT 1H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1HO6 1 O6 CONECT 1HO2 1 O2 CONECT 1H2 1 C2 CONECT 1H1 1 C1 CONECT 1H8 1 C8 CONECT 1H12 1 C12 CONECT 1H10 1 C10 CONECT 1H15 1 N15 CONECT 2H15 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 C3 O2 N10 CONECT O2 1 C1 CONECT C3 4 C1 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C25 1H9 2H9 CONECT N10 3 C1 C11 H10 CONECT C11 4 N10 C18 C12 H11 CONECT C12 4 C11 C17 C13 H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C17 4 C12 C16 1H17 2H17 CONECT C14 4 C13 C15 1H14 2H14 CONECT C16 4 C17 C15 1H16 2H16 CONECT C15 4 C14 C16 1H15 2H15 CONECT C18 3 C11 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 C21 H20 CONECT C21 4 N20 C29 C22 H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 3 C22 C28 C24 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 N31 O30 CONECT O30 1 C29 CONECT N31 3 C29 C32 H31 CONECT C32 4 N31 C33 C37 H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C33 C35 1H34 2H34 CONECT C35 4 C34 1H35 2H35 3H35 CONECT O36 1 C37 CONECT C37 3 C32 O36 C43 CONECT O38 1 C43 CONECT N39 3 C43 C40 H39 CONECT C40 4 N39 C41 1H40 2H40 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 C52 C46 H45 CONECT C46 3 C45 C51 C47 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 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT H32 1 C32 CONECT H31 1 N31 CONECT H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H10 1 N10 CONECT H11 1 C11 CONECT H20 1 N20 CONECT H12 1 C12 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H24 1 C24 CONECT H39 1 N39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT H44 1 N44 CONECT H45 1 C45 CONECT H54 1 O54 CONECT H51 1 C51 CONECT H50 1 C50 CONECT H49 1 C49 CONECT H48 1 C48 CONECT H47 1 C47 END HET FNH 109 HETNAM FNH (2R)-({N-[(3S)-3-({[(3S,6S)-6-CYCLOHEXYL-5,8-DIOXO-4, HETNAM 2 FNH 7-DIAZABICYCLO[14.3.1]ICOSA-1(20),16,18-TRIEN-3-YL] HETNAM 3 FNH CARBONYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL) HETNAM 4 FNH ACETIC ACID 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 HO2 1 OP2 CONECT HO3 1 OP3 CONECT HO5 1 OP5 CONECT HO6 1 OP6 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HC9 1 C9 CONECT H11 1 C11 END HET FNP 34 HETNAM FNP {[7-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALEN-2-YL]- HETNAM 2 FNP DIFLUORO-METHYL}-PHOSPHONIC ACID FORMUL FNP C12 H10 O6 F4 P2 RESIDUE FNR 54 CONECT C9A 3 C5A N10 C9 CONECT N10 3 C9A C1* C10A CONECT C10A 3 N10 C4A N1 CONECT N1 3C10A C2 HN1 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 C4A O4 CONECT O4 1 C4 CONECT C4A 3C10A C4 N5 CONECT N5 3 C4A C5A H5 CONECT C5A 3 C9A N5 C6 CONECT C6 3 C5A C7 H7 CONECT C7 3 C6 C8 C7M CONECT C7M 4 C7 3H7M 2H7M 1H7M CONECT C8 3 C7 C9 C8M CONECT C8M 4 C8 3H8M 2H8M 1H8M CONECT C9 3 C9A C8 H9 CONECT C1* 4 N10 C2* 2H1* 1H1* CONECT C2* 4 C1* C3* O2* H6 CONECT O2* 2 C2* H2* CONECT C3* 4 C2* C4* O3* H4 CONECT O3* 2 C3* H3* CONECT C4* 4 C3* O4* C5* H2 CONECT O4* 2 C4* H4* CONECT C5* 4 C4* O5* 2H5* 1H5* CONECT O5* 2 C5* P CONECT P 4 O5* O2P O3P O1P CONECT O1P 2 P H1 CONECT O2P 1 P CONECT O3P 2 P H3P CONECT H4* 1 O4* CONECT H2 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H1 1 O1P CONECT H4 1 C3* CONECT H3* 1 O3* CONECT H6 1 C2* CONECT H3P 1 O3P CONECT HN1 1 N1 CONECT H2* 1 O2* CONECT 1H1* 1 C1* CONECT 2H1* 1 C1* CONECT H5 1 N5 CONECT H9 1 C9 CONECT H7 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 H3 1 N3 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- HETNAM 2 FNR BENZO[G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D- HETNAM 3 FNR 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 C5A S 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 1HM7 2HM7 3HM7 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 1HM8 2HM8 3HM8 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* 1H1* 2H1* 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* 1H5* 2H5* CONECT O5* 2 C5* P CONECT P 4 O5* O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT HN3 1 N3 CONECT H6 1 C6 CONECT 1HM7 1 C7M CONECT 2HM7 1 C7M CONECT 3HM7 1 C7M CONECT 1HM8 1 C8M CONECT 2HM8 1 C8M CONECT 3HM8 1 C8M CONECT H9 1 C9 CONECT 1H1* 1 C1* CONECT 2H1* 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOP 1 O2P CONECT 3HOP 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 1H3C 2H3C 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 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT HA 1 O2 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 END HET FNZ 39 HETNAM FNZ 4-[(1S,2R)-3-(4-FLUOROPHENYL)-2-HYDROXY-1-(1H-1,2,4- HETNAM 2 FNZ TRIAZOL-1-YL)PROPYL]BENZONITRILE FORMUL FNZ C18 H15 N4 O1 F1 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 C2 O1 1H1 2H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 1H6 2H6 3H6 CONECT 1H1 1 C1 CONECT 2H1 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 END HET FOC 25 HETNAM FOC FUCITOL FORMUL FOC C6 H14 O5 RESIDUE FOE 40 CONECT N 3 CA 1HN 2HN CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG 1HB 2HB CONECT SG 2 CB C1 CONECT C1 4 SG C2 1H1 2H1 CONECT C2 3 C1 O3 N4 CONECT O3 1 C2 CONECT N4 3 C2 C6 C10 CONECT C5 4 C6 1H5 2H5 3H5 CONECT C6 4 N4 C5 C7 H6 CONECT C7 4 C6 1H7 2H7 3H7 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 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 N2 O3 F1 S1 RESIDUE FOG 30 CONECT C 4 CA1 O 1H 2H 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 CB N HA CONECT N 3 CA 1HN 2HN CONECT CB 4 CA CG 1HB 2HB 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 1H 1 C CONECT 2H 1 C CONECT HO 1 O CONECT HA1 1 CA1 CONECT HM 1 CM CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 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 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 3H13 2H13 1H13 CONECT C14 3 C12 C15 H14 CONECT C15 4 C14 O1 1H15 2H15 CONECT O1 2 C15 HO1 CONECT HO1 1 O1 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H14 1 C14 CONECT 3H13 1 C13 CONECT 2H13 1 C13 CONECT 1H13 1 C13 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H9 1 C9 CONECT H18 1 C8 CONECT H28 1 C8 CONECT H38 1 C8 CONECT H16 1 C6 CONECT H26 1 C6 CONECT H15 1 C5 CONECT H25 1 C5 CONECT H4 1 C4 CONECT H11 1 C1 CONECT H21 1 C1 CONECT H31 1 C1 CONECT H13 1 C3 CONECT H23 1 C3 CONECT H33 1 C3 END HET FOH 42 HETNAM FOH FARNESOL FORMUL FOH C15 H26 O1 RESIDUE FOK 63 CONECT C1 4 C2 C10 O2 H1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 C18 C19 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 O3 H6 CONECT O3 2 C6 HO3 CONECT C7 4 C6 C8 O4 H7 CONECT O4 2 C7 C21 CONECT C8 4 C7 C9 C17 O1 CONECT O1 2 C8 C13 CONECT C9 4 C8 C10 C11 O6 CONECT O6 2 C9 HO6 CONECT C10 4 C1 C5 C9 C20 CONECT C11 3 C9 C12 O7 CONECT O7 1 C11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 O1 C12 C14 C16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 1H15 2H15 CONECT C16 4 C13 1H16 2H16 3H16 CONECT C17 4 C8 1H17 2H17 3H17 CONECT C18 4 C4 1H18 2H18 3H18 CONECT C19 4 C4 1H19 2H19 3H19 CONECT C20 4 C10 1H20 2H20 3H20 CONECT C21 3 O4 C22 O5 CONECT O5 1 C21 CONECT C22 4 C21 1H22 2H22 3H22 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO3 1 O3 CONECT H7 1 C7 CONECT HO6 1 O6 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 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 1HN2 2HN2 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 1H9 2H9 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 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD 2HOE CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT HN1 1 N1 CONECT 1HN2 1 NA2 CONECT 2HN2 1 NA2 CONECT H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 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 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 2HOE 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 HO2 N1 CONECT N1 3 O2 C1 C2 CONECT C1 3 N1 H1 O1 CONECT O1 1 C1 CONECT C2 4 N1 1H2 2H2 C3 CONECT C3 4 C2 1H3 2H3 C4 CONECT C4 4 C3 1H4 2H4 PA1 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 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 1HN2 2HN2 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 1H6 CONECT C7 4 C6 N8 H7 2HC7 CONECT N8 3 C7 C8A HN8 CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 1H9 2H9 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 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD 2HOE 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 1HN2 1 NA2 CONECT 2HN2 1 NA2 CONECT H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 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 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 2HOE 1 OE2 CONECT HO2 1 O2 CONECT HCP1 1 CP1 CONECT 1H6 1 C6 CONECT 2HC7 1 C7 CONECT HN8 1 N8 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 H41 H42 H43 C5 CONECT C5 4 N4 H51 H52 C6 CONECT C6 4 C5 H6 C7 O7 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 3 CONECT C 2 O H CONECT O 1 C CONECT H 1 C END HET FOR 3 HETNAM FOR FORMYL GROUP FORMUL FOR C1 H1 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 1H 2H 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 1HM 2HM CONECT P 4 CM O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H 1 C CONECT 2H 1 C CONECT HN 1 N CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P END HET FOS 28 HETNAM FOS [[N-(BENZYLOXYCARBONYL)AMINO]METHYL]PHOSPHATE FORMUL FOS C9 H12 N1 O5 P1 RESIDUE FOU 15 CONECT O1 2 HO1 C1 CONECT C1 4 O1 H1 N1 C4 CONECT N1 3 C1 HN1 C2 CONECT C2 3 N1 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 HN2 C3 CONECT C3 3 N2 O3 C4 CONECT O3 1 C3 CONECT C4 4 C1 C3 H4 F1 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 N2 O3 F1 RESIDUE FOX 42 CONECT O1P 1 P CONECT P 4 O1P O2P O5* O3P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C6* C3* H4* CONECT C6* 4 C4* C1* 1H6* 2H6* CONECT C3* 4 C4* O3* C2* H3* CONECT O3* 2 C3* H3T CONECT C2* 4 C3* C1* 1H2* 2H2* 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 1H2 2H2 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 3HOP CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H9 1 N9 CONECT H3 1 N3 CONECT 1H2 1 N2 CONECT 2H2 1 N2 CONECT H7 1 N7 CONECT H8 1 C8 END HET FOX 42 HETNAM FOX ((1R,2S,4R)-4-{[2-AMINO-5-(FORMYLAMINO)-6-OXO-3,6- HETNAM 2 FOX DIHYDROPYRIMIDIN-4-YL]AMINO}-2-HYDROXYCYCLOPENTYL) HETNAM 3 FOX METHYL 5'-PHOSPHATE FORMUL FOX C11 H18 N5 O7 P1 RESIDUE FPA 25 CONECT C1 4 F1 F2 C2 H1 CONECT F1 1 C1 CONECT F2 1 C1 CONECT C2 3 C1 N1 O1 CONECT O1 1 C2 CONECT N1 3 C2 C3 HN1 CONECT C3 4 N1 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 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 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 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 N1 O1 F2 RESIDUE FPB 54 CONECT O16 1 C12 CONECT C12 3 O16 C11 N13 CONECT C11 4 C12 1H11 2H11 C10 CONECT C10 4 C11 H10 N18 C9 CONECT N18 3 C10 1H18 2H18 CONECT C9 4 C10 1H9C 2H9C C3 CONECT C3 3 C9 C5 C2 CONECT C5 3 C3 F8 C7 CONECT F8 1 C5 CONECT C7 3 C5 H7 C6 CONECT C6 3 C7 H6 C4 CONECT C4 3 C6 H4 C2 CONECT C2 3 C3 C4 H2 CONECT N13 3 C12 C14 C19 CONECT C14 4 N13 H14 C21 C15 CONECT C21 4 C14 1H21 2H21 C20 CONECT C20 4 C21 1H20 2H20 C19 CONECT C19 4 N13 C20 1H19 2H19 CONECT C15 4 C14 1H15 2H15 N17 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 1H11 1 C11 CONECT 2H11 1 C11 CONECT H10 1 C10 CONECT 1H18 1 N18 CONECT 2H18 1 N18 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H14 1 C14 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H17 1 N17 CONECT H27 1 C27 CONECT H23 1 C23 CONECT H28 1 C28 CONECT H26 1 C26 CONECT H24 1 C24 END HET FPB 54 HETNAM FPB N-({(2S)-1-[(3R)-3-AMINO-4-(2-FLUOROPHENYL)BUTANOYL] HETNAM 2 FPB PYRROLIDIN-2-YL}METHYL)BENZAMIDE FORMUL FPB C22 H26 N3 O2 F1 RESIDUE FPC 29 CONECT O6 2 C6 P CONECT C6 4 O6 C5 1H6 2H6 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 HO5 CONECT C2 3 C1 O2 C3 CONECT C1 4 C2 O1 1H1 2H1 CONECT O1 2 C1 HO1 CONECT O2 1 C2 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 2HOP CONECT O3P 2 P 3HOP CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H1 1 C1 CONECT 2H1 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 1H6 1 C6 CONECT 2H6 1 C6 END HET FPC 29 HETNAM FPC D-FRUCTOSE-6-PHOSPHATE (OPEN FORM) FORMUL FPC C6 H13 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 1H3 2H3 3H3 CONECT O2 2 C1 HO2 CONECT C2 4 C1 O1 1H2 2H2 CONECT O1 2 C2 HO1 CONECT O5 2 C5 C7 CONECT C7 4 O5 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C10 C8 C12 H9 CONECT C12 4 C9 S1 1H12 2H12 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 HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO7 1 O7 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT H4 1 C4 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H9 1 C9 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H54 1 C54 CONECT H13 1 C13 END HET FPD 54 HETNAM FPD 5A-(3-FORMYLPHENYLSULFANYL)-DIHYDROBICYCLOMYCIN FORMUL FPD C19 H24 N2 O8 S1 RESIDUE FPE 17 CONECT O1 2 HO1 C1 CONECT C1 3 O1 O2' C2 CONECT O2' 1 C1 CONECT C2 4 C1 H2 O5 C3 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 1H3 2H3 F1 CONECT F1 1 C3 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 END HET FPE 17 HETNAM FPE 3-FLUORO-2-(PHOSPHONOOXY)PROPANOIC ACID FORMUL FPE C3 H6 O6 F1 P1 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- HETSYN 2 FPH PYRROLO[3,2-B]PYRIDINE HETNAM FPH 3-(4-FLUOROPHENYL)-2-PYRIDIN-4-YL-1H-PYRROLO[3,2-B] HETNAM 2 FPH PYRIDIN-1-OL FORMUL FPH C18 H12 N3 O1 F1 RESIDUE FPI 19 CONECT N 3 C2 C6 C7 CONECT C2 4 N C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 N C5 1H6 2H6 CONECT C7 3 N O H7 CONECT O 1 C7 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 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 O1 C6 C2 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 HO1 1 O1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 END HET FPN 13 HETNAM FPN 4-FLUOROPHENOL FORMUL FPN C6 H5 O1 F1 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 O3 F1 P1 2- RESIDUE FPP 52 CONECT C1 4 C2 O1 1H1 2H1 CONECT O1 2 C1 PA CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 1H4 2H4 3H4 CONECT C5 4 C3 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C10 CONECT C10 4 C8 1H10 2H10 3H10 CONECT C9 4 C8 C11 1H9 2H9 CONECT C11 4 C9 C12 1H11 2H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C13 1H15 2H15 3H15 CONECT PA 4 O1 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PB 3HOB CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H7 1 C7 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 3HOB 1 O3B END HET FPP 52 HETNAM FPP FARNESYL DIPHOSPHATE FORMUL FPP C15 H28 O7 P2 RESIDUE FPR 21 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 3 C3 C9 C5 CONECT C5 3 C4 H5 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 H7 C8 CONECT C8 3 C7 H8 C9 CONECT C9 3 C4 C8 H9 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 END HET FPR 21 HETNAM FPR PROPYLBENZENE FORMUL FPR C9 H12 RESIDUE FPS 52 CONECT C1 4 S1 1H1 2H1 C2 CONECT S1 2 C1 PA CONECT C2 3 C1 H2 C3 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 1H4 2H4 3H4 CONECT C5 4 C3 1H5 2H5 C6 CONECT C6 4 C5 1H6 2H6 C7 CONECT C7 3 C6 H7 C8 CONECT C8 3 C7 C9 C10 CONECT C10 4 C8 1H10 2H10 C11 CONECT C9 4 C8 1H9 2H9 3H9 CONECT C11 4 C10 1H11 2H11 C12 CONECT C12 3 C11 H12 C13 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C13 1H15 2H15 3H15 CONECT PA 4 S1 O3A O1A O2A 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 H1B 1 O1B CONECT H3B 1 O3B CONECT H2A 1 O2A CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 END HET FPS 52 HETSYN FPS FARNESYL THIOPYROPHOSPHATE HETNAM FPS S-[(2E,6E)-3,7,11-TRIMETHYLDODECA-2,6,10-TRIENYL] HETNAM 2 FPS TRIHYDROGEN 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 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 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 1HA 2HA CONECT CB 4 CA 1HB 2HB 3HB 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 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 3HB 1 CB END HET FPT 40 HETNAM FPT N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5- HETNAM 2 FPT NITRILOMETHYL-PYRIDYL]-THIOUREA FORMUL FPT C16 H16 N5 O1 F1 S1 RESIDUE FPY 14 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 O2 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 F5 CONECT F5 1 C5 CONECT C6 3 N1 C5 H6 CONECT HO4 1 O4 CONECT H4 1 C4 CONECT HN3 1 N3 CONECT HN1 1 N1 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 N2 O2 F1 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 1H4A 2H4A CONECT C5A 3 C4A C6A C7A CONECT C6A 3 N1A C5A 1H6A CONECT C7A 4 C5A O1 1H7A 2H7A CONECT O2 2 P1 1HO2 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 1HO5 CONECT O6 2 P2 1HO6 CONECT F1 1 CM2 CONECT F2 1 CM2 CONECT F3 1 CM2 CONECT 1H4A 1 N4A CONECT 2H4A 1 N4A CONECT 1H6A 1 C6A CONECT 1H7A 1 C7A CONECT 2H7A 1 C7A CONECT 1HO2 1 O2 CONECT 1HO5 1 O5 CONECT 1HO6 1 O6 END HET FQP 29 HETNAM FQP 4-AMINO-2-TRIFLUOROMETHYL-5-HYDROXYMETHYLPYRIMIDINE HETNAM 2 FQP PYROPHOSPHATE FORMUL FQP C6 H8 N3 O7 F3 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 1H11 2H11 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 1H28 2H28 CONECT N29 3 C27 1H29 2H29 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN4 1 N4 CONECT H10 1 N10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H23 1 C23 CONECT 1H28 1 N28 CONECT 2H28 1 N28 CONECT 1H29 1 N29 CONECT 2H29 1 N29 END HET FR0 40 HETSYN FR0 FR117016 HETNAM FR0 N''-(4-(5-((1H-BENZIMIDAZOL-2-YLAMINO)METHYL)-2- HETNAM 2 FR0 THIENYL)-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 1H15 2H15 3H15 CONECT C16 4 C14 1H16 2H16 3H16 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 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 N19 C22 1H23 2H23 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 1H29 2H29 3H29 CONECT C30 4 C28 1H30 2H30 3H30 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 1H37 2H37 CONECT C38 3 C37 O39 O40 CONECT O39 1 C38 CONECT O40 2 C38 H40 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT H13 1 C13 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H27 1 C27 CONECT H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT HN5 1 N5 CONECT H12 1 N12 CONECT H26 1 N26 CONECT H40 1 O40 END HET FR1 73 HETNAM FR1 2-[4-[[(S)-1-[[(S)-2-[[(RS)-3,3,3-TRIFLUORO-1- HETNAM 2 FR1 ISOPROPYL-2-OXOPROPYL]AMINOCARBONYL]PYRROLIDIN-1-YL-] HETNAM 3 FR1 CARBONYL]-2-METHYLPROPYL]AMINOCARBONYL]BENZOYLAMINO] HETNAM 4 FR1 ACETIC ACID FORMUL FR1 C26 H33 N4 O7 F3 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 1H10 2H10 CONECT C13 4 N2 C14 C18 H13 CONECT C14 4 C13 O15 1H14 2H14 CONECT O15 2 C14 HO CONECT C18 4 C13 C19 1H18 2H18 CONECT C19 4 C18 C22 1H19 2H19 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 H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT HO 1 O15 CONECT H1 1 C1 CONECT H3 1 C3 CONECT 1H10 1 N10 CONECT 2H10 1 N10 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 1H10 2H10 CONECT C13 4 N2 C14 C18 H13 CONECT C14 4 C13 O15 1H14 2H14 CONECT O15 2 C14 H15 CONECT C18 4 C13 C19 1H18 2H18 CONECT C19 4 C18 C22 1H19 2H19 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 1H10 1 N10 CONECT 2H10 1 N10 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H15 1 O15 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 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- HETNAM 2 FR3 IMIDAZOLE-4-CARBOXAMIDE FORMUL FR3 C18 H19 N3 O2 RESIDUE FR4 60 CONECT C1 3 C5 N2 H1 CONECT N2 3 C1 C13 C3 CONECT C3 3 N2 H3 N4 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 1H10 2H10 CONECT C13 4 N2 C14 H13 C18 CONECT C14 4 C13 O15 1H14 2H14 CONECT O15 2 C14 H15 CONECT C18 4 C13 1H18 2H18 C19 CONECT C19 4 C18 1H19 2H19 N22 CONECT N22 3 C19 C27 C30 CONECT C27 3 N22 H27 C28 CONECT C28 3 C27 H28 C29 CONECT C29 3 C28 C31 C30 CONECT C30 3 N22 C29 C34 CONECT C31 3 C29 H31 C32 CONECT C32 3 C31 H32 C33 CONECT C33 3 C32 N1 C34 CONECT C34 3 C30 C33 H34 CONECT N1 3 C33 HN1 C2 CONECT C2 3 N1 O1 C4 CONECT O1 1 C2 CONECT C4 4 C2 1H4 2H4 C6 CONECT C6 4 C4 1H6 2H6 C11 CONECT C7 3 C15 C11 H7 CONECT C11 3 C6 C7 C9 CONECT C9 3 C11 H9 C12 CONECT C12 3 C9 H12 C10 CONECT C10 3 C12 H10 C15 CONECT C15 3 C7 C10 H2 CONECT H15 1 O15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H13 1 C13 CONECT H3 1 C3 CONECT H1 1 C1 CONECT 1H10 1 N10 CONECT 2H10 1 N10 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT HN1 1 N1 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H2 1 C15 CONECT H7 1 C7 CONECT H34 1 C34 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) HETNAM 2 FR4 AMINO]-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 1H10 2H10 CONECT C13 4 N2 C14 C18 H13 CONECT C14 4 C13 O15 1H14 2H14 CONECT O15 2 C14 OH15 CONECT C18 4 C13 C19 1H18 2H18 CONECT C19 4 C18 N22 1H19 2H19 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 1H4 2H4 CONECT C6 4 C4 C12 1H6 2H6 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 1H7 2H7 3H7 CONECT H11 1 C11 CONECT H17 1 C17 CONECT H9 1 C9 CONECT H15 1 C15 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT HN1 1 N1 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H28 1 C28 CONECT H27 1 C27 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT OH15 1 O15 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H13 1 C13 CONECT 1H10 1 N10 CONECT 2H10 1 N10 END HET FR5 66 HETSYN FR5 FR235999 HETNAM FR5 1-((1R)-1-(HYDROXYMETHYL)-3-(6-((3-(1-METHYL-1H- HETNAM 2 FR5 BENZIMIDAZOL-2-YL)PROPANOYL)AMINO)-1H-INDOL-1-YL) HETNAM 3 FR5 PROPYL)-1H-IMIDAZOLE-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 1H10 2H10 CONECT C13 4 N2 C14 C18 H13 CONECT C14 4 C13 O15 C9 H14 CONECT O15 2 C14 HO CONECT C18 4 C13 C19 1H18 2H18 CONECT C19 4 C18 C22 1H19 2H19 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 1H9 2H9 3H9 CONECT 1H10 1 N10 CONECT 2H10 1 N10 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HO 1 O15 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 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 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 1H10 2H10 CONECT C13 4 N2 C14 C18 H13 CONECT C14 4 C13 O15 C9 H14 CONECT O15 2 C14 HO CONECT C18 4 C13 C2 1H18 2H18 CONECT C2 4 C18 C22 1H2 2H2 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 1H9 2H9 3H9 CONECT 1H10 1 N10 CONECT 2H10 1 N10 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HO 1 O15 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 END HET FR7 39 HETSYN FR7 FR239087 HETNAM FR7 1-{(1R,2S)-1-[2-(2,3,-DICHLOROPHENYL)ETHYL]-2- HETNAM 2 FR7 HYDROXYPROPYL}-1H-IMIDAZOLE-4-CARBOXAMIDE FORMUL FR7 C15 H17 N3 O2 CL2 RESIDUE FR8 66 CONECT C1 3 C5 N2 H1 CONECT N2 3 C1 C13 C3 CONECT C3 3 N2 H3 N4 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 1H10 2H10 CONECT C13 4 N2 C14 H13 C18 CONECT C14 4 C13 O15 1H14 2H14 CONECT O15 2 C14 H15 CONECT C18 4 C13 1H18 2H18 C19 CONECT C19 4 C18 1H19 2H19 N22 CONECT N22 3 C19 C27 C30 CONECT C27 3 N22 H27 C28 CONECT C28 3 C27 H28 C29 CONECT C29 3 C28 C31 C30 CONECT C30 3 N22 C29 C34 CONECT C31 3 C29 H31 C32 CONECT C32 3 C31 H32 C33 CONECT C33 3 C32 N1 C34 CONECT C34 3 C30 C33 H34 CONECT N1 3 C33 HN1 C2 CONECT C2 3 N1 O1 C4 CONECT O1 1 C2 CONECT C4 4 C2 1H4 2H4 C6 CONECT C6 4 C4 1H6 2H6 C16 CONECT C7 3 C15 C11 H7 CONECT C11 3 C7 C17 C9 CONECT C9 3 C11 H9 C12 CONECT C12 3 C9 H12 C10 CONECT C10 3 C12 H10 C15 CONECT C15 3 C7 C10 H2 CONECT C16 4 C6 1H16 2H16 C17 CONECT C17 4 C11 C16 1H17 2H17 CONECT H15 1 O15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H13 1 C13 CONECT H3 1 C3 CONECT H1 1 C1 CONECT 1H10 1 N10 CONECT 2H10 1 N10 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT HN1 1 N1 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H2 1 C15 CONECT H7 1 C7 CONECT H34 1 C34 END HET FR8 66 HETSYN FR8 FR235380 HETNAM FR8 1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(5-PHENYLPENTANOYL) HETNAM 2 FR8 AMINO]-1H-INDOL-1-YL}PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE FORMUL FR8 C27 H31 N5 O3 RESIDUE FR9 59 CONECT C1 3 C5 N2 H1 CONECT N2 3 C1 C13 C3 CONECT C3 3 N2 H3 N4 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 1H10 2H10 CONECT C13 4 N2 C14 H13 C18 CONECT C14 4 C13 O15 1H14 2H14 CONECT O15 2 C14 H15 CONECT C18 4 C13 1H18 2H18 C19 CONECT C19 4 C18 1H19 2H19 N22 CONECT N22 3 C19 C27 C30 CONECT C27 3 N22 H27 C28 CONECT C28 3 C27 H28 C29 CONECT C29 3 C28 C31 C30 CONECT C30 3 N22 C29 C34 CONECT C31 3 C29 H31 C32 CONECT C32 3 C31 H32 C33 CONECT C33 3 C32 N1 C34 CONECT C34 3 C30 C33 H34 CONECT N1 3 C33 HN1 C2 CONECT C2 3 N1 O1 N3 CONECT O1 1 C2 CONECT N3 3 C2 HN3 C6 CONECT C6 4 N3 1H6 2H6 C11 CONECT C7 3 C15 C11 H7 CONECT C11 3 C6 C7 C9 CONECT C9 3 C11 H9 C12 CONECT C12 3 C9 H12 C10 CONECT C10 3 C12 H10 C15 CONECT C15 3 C7 C10 H2 CONECT H15 1 O15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H13 1 C13 CONECT H3 1 C3 CONECT H1 1 C1 CONECT 1H10 1 N10 CONECT 2H10 1 N10 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H2 1 C15 CONECT H7 1 C7 CONECT H34 1 C34 END HET FR9 59 HETSYN FR9 FR236913 HETNAM FR9 1-[(1R)-3-(6-{[(BENZYLAMINO)CARBONYL]AMINO}-1H-INDOL- HETNAM 2 FR9 1-YL)-1-(HYDROXYMETHYL)PROPYL]-1H-IMIDAZOLE-4- HETNAM 3 FR9 CARBOXAMIDE FORMUL FR9 C24 H26 N6 O3 RESIDUE FRA 54 CONECT C22 4 C1 1H22 2H22 3H22 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 1H17 2H17 CONECT C16 4 C17 C15 1H16 2H16 CONECT C14 4 C13 C15 1H14 2H14 CONECT C13 4 C12 C14 1H13 2H13 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 1H19 2H19 CONECT C20 3 C19 O20 O21 CONECT O20 1 C20 CONECT O21 2 C20 HO1 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 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 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT HN5 1 N15 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT HO1 1 O21 END HET FRA 54 HETNAM FRA [4-(4-ACETYLAMINO-PHENYL)-3,5-DIOXO-4-AZA- HETNAM 2 FRA TRICYCLO[5.2.2.0 2,6]UNDEC-1-YLCARBAMOYLOXY]-ACETIC HETNAM 3 FRA ACID FORMUL FRA C21 H23 N3 O7 RESIDUE FRB 69 CONECT N1 2 HN1 C2 CONECT C2 3 N1 N3 N4 CONECT N3 3 C2 1HN3 2HN3 CONECT N4 3 C2 HN4 C5 CONECT C5 4 N4 H5 C12 C6 CONECT C6 4 C5 H6 C11 C7 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C6 C10 1H11 2H11 CONECT C12 3 C5 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 H14 C15 CONECT C15 4 N14 1H15 2H15 C16 CONECT C16 3 C15 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C23 C19 CONECT C19 4 N18 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C23 4 N18 1H23 2H23 C22 CONECT C22 4 C23 1H22 2H22 C21 CONECT C21 4 C20 C22 H21 C24 CONECT C24 3 C21 C28 N25 CONECT N25 3 C24 N26 H25 CONECT N26 2 N25 C27 CONECT C28 3 C24 H28 C27 CONECT C27 3 N26 C28 C29 CONECT C29 3 C27 C30 C34 CONECT C34 3 C29 C33 CL36 CONECT CL36 1 C34 CONECT C30 3 C29 H30 C31 CONECT C31 3 C30 H31 C32 CONECT C32 3 C31 H32 C33 CONECT C33 3 C34 C32 CL35 CONECT CL35 1 C33 CONECT HN1 1 N1 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H14 1 N14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H21 1 C21 CONECT H28 1 C28 CONECT H25 1 N25 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H6 1 C6 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 END HET FRB 69 HETSYN FRB SP2456 HETNAM FRB 2-CYCLOHEXYL-N-(2-{4-[5-(2,3-DICHLORO-PHENYL)-2H- HETNAM 2 FRB PYRAZOL-3-YL]-PIPERIDIN-1-YL}-2-OXO-ETHYL)-2-GUANIDINO HETNAM 3 FRB -ACETAMIDE FORMUL FRB C25 H33 N7 O2 CL2 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 1H10 2H10 CONECT C13 4 N2 C14 C18 H13 CONECT C14 4 C13 O15 C9 H14 CONECT O15 2 C14 HO CONECT C18 4 C13 C2 1H18 2H18 CONECT C2 4 C18 O1 1H2 2H2 CONECT C9 4 C14 1H9 2H9 3H9 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 1H10 1 N10 CONECT 2H10 1 N10 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HO 1 O15 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H10 1 C10 CONECT H16 1 C16 CONECT H7 1 C7 CONECT H17 1 C17 CONECT H11 1 C11 CONECT H6 1 C6 CONECT H15 1 C15 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 HN2 CONECT CA 4 N C CB HA CONECT C 4 CA 1H 2H 3H CONECT CB 4 CA CG 1HB 2HB 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 HN2 1 N CONECT HA 1 CA CONECT 1H 1 C CONECT 2H 1 C CONECT 3H 1 C CONECT 1HB 1 CB CONECT 2HB 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 AN1 2AC6 AC2 CONECT AC2 3AN1 AN3 H4 CONECT AN3 2AC2 AC4 CONECT AC4 3AN3 AN9 AC5 CONECT AC5 3AC4 AN7 AC6 CONECT AC6 3AN1 AC5 AN6 CONECT AN6 3AC6 1HN6 2HN6 CONECT AN7 2AC5 AC8 CONECT AC8 3AN7 AN9 H3 CONECT AN9 3AC4 AC8 AC1* CONECT AC1* 4AN9 AO4* AC2* H1* CONECT AC2* 4AC1* AO2* AC3* H2* CONECT AO2* 2AC2* H2 CONECT AC3* 4AC2* AC4* AO3* H3* CONECT AO3* 2AC3* AP3* CONECT AP3* 4AO3* AO7 AO8 AO9 CONECT AO7 2AP3* HO7 CONECT AO8 2AP3* HO8 CONECT AO9 1AP3* CONECT AC4* 4AC3* AC5* AO4* H4* CONECT AO4* 2AC1* AC4* CONECT AC5* 4AC4* AO5* 1H5* 2H5* CONECT AO5* 2AC5* AP1 CONECT AP1 4AO5* AO3 AO1 AO2 CONECT AO1 1AP1 CONECT AO2 2AP1 HO2 CONECT AO3 2AP1 AP2 CONECT AP2 4AO3 AO6 AO4 AO5 CONECT AO4 1AP2 CONECT AO5 2AP2 HO5 CONECT AO6 2AP2 PC12 CONECT PC11 4PC10 PC13 PC14 PC12 CONECT PC12 4AO6 PC11 1H12 2H12 CONECT PC13 4PC11 1H1 2H1 3H1 CONECT PC14 4PC11 1H14 2H14 3H14 CONECT PC10 4PC11 PC9 PO10 H10 CONECT PO10 2PC10 H1 CONECT PC9 3PC10 PN8 PO9 CONECT PO9 1PC9 CONECT PN8 3PC9 PC7 HN8 CONECT PC7 4PN8 PC6 1H7 2H7 CONECT PC6 4PC7 PC5 1H6 2H6 CONECT PC5 3PC6 PN4 PO5 CONECT PO5 1PC5 CONECT PN4 3PC5 PC3 HN4 CONECT PC3 4PN4 PC2 1H3 2H3 CONECT PC2 4PC3 PS1 1H2 2H2 CONECT PS1 2PC2 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 3PS1 C8 O10 CONECT O10 1 C9 CONECT O11 2 C2 H11 CONECT O12 2 C1 H12 CONECT O13 2 C6 C13 CONECT C13 4 O13 1H13 2H13 3H13 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1H2 1PC2 CONECT 2H2 1PC2 CONECT 1H3 1PC3 CONECT 2H3 1PC3 CONECT HN4 1PN4 CONECT 1H6 1PC6 CONECT 2H6 1PC6 CONECT 1H7 1PC7 CONECT 2H7 1PC7 CONECT HN8 1PN8 CONECT H10 1PC10 CONECT H1 1PO10 CONECT 1H1 1PC13 CONECT 2H1 1PC13 CONECT 3H1 1PC13 CONECT 1H14 1PC14 CONECT 2H14 1PC14 CONECT 3H14 1PC14 CONECT 1H12 1PC12 CONECT 2H12 1PC12 CONECT HO5 1AO5 CONECT HO2 1AO2 CONECT 1H5* 1AC5* CONECT 2H5* 1AC5* CONECT H4* 1AC4* CONECT H1* 1AC1* CONECT H2* 1AC2* CONECT H2 1AO2* CONECT H3* 1AC3* CONECT HO7 1AO7 CONECT HO8 1AO8 CONECT H3 1AC8 CONECT 1HN6 1AN6 CONECT 2HN6 1AN6 CONECT H4 1AC2 CONECT H6 1 C3 CONECT H11 1 O11 CONECT H12 1 O12 END HET FRE 106 HETNAM FRE FERULOYL COENZYME A FORMUL FRE C31 H44 N7 O20 P3 S1 RESIDUE FRF 44 CONECT N 3 C1A 1HN 2HN CONECT C1A 4 N CT CB H1A CONECT CT 4 C1A N1 1HTC 2HTC CONECT CB 4 C1A CG 1HBC 2HBC 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 1HB1 2HB1 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 1HN 1 N CONECT 2HN 1 N CONECT H1A 1 C1A CONECT 1HTC 1 CT CONECT 2HTC 1 CT CONECT 1HBC 1 CB CONECT 2HBC 1 CB CONECT H1 1 N1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H2A 1 C2A CONECT 1HB1 1 CB1 CONECT 2HB1 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 1H32 2H32 CONECT N29 3 C31 C30 C28 CONECT C30 4 N29 C24 1H30 2H30 CONECT C28 4 N29 C27 1H28 2H28 CONECT C27 4 C28 C26 1H27 2H27 CONECT C26 4 C27 C24 1H26 2H26 CONECT C24 4 C30 C26 C23 H24 CONECT C23 4 C24 C22 1H23 2H23 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 1H20 2H20 3H20 CONECT C15 4 C16 C12 1H15 2H15 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 H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H16 1 C16 CONECT H21 1 N21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H24 1 C24 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT H33 1 N33 CONECT 1H32 1 N32 CONECT 2H32 1 N32 END HET FRG 63 HETSYN FRG (R)-N-[2-[1-(AMINOIMINOMETHYL)-3-PIPERIDINYL]-1- HETSYN 2 FRG OXOETHYL]-4-(PHENYLETHYNYL)-L-PHENYLALANINE METHYL HETSYN 3 FRG ESTER HETNAM FRG 2-[3-METHYL-4-(N-METHYL-GUANIDINO)-BUTYRYLAMINO]-3-(4- HETNAM 2 FRG PHENYLETHYNYL-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 1H32 2H32 CONECT C36 4 C32 C38 C37 H36 CONECT C38 4 C36 1H38 2H38 3H38 CONECT C37 4 C36 1H37 2H37 3H37 CONECT N5 3 C25 C17 HN5 CONECT C17 3 N5 N4 N1 CONECT N4 3 C17 1HN4 2HN4 CONECT N1 2 C17 HN1 CONECT N2 3 C26 C28 HN2 CONECT C28 4 N2 C14 1H28 2H28 CONECT C14 3 C28 O44 N6 CONECT O44 1 C14 CONECT N6 3 C14 C29 C22 CONECT C22 4 N6 C15 1H22 2H22 CONECT C15 4 C22 C19 1H15 2H15 CONECT C19 4 C15 C27 C23 H19 CONECT C27 4 C19 C29 1H27 2H27 CONECT C29 4 N6 C27 1H29 2H29 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 1H34 2H34 3H34 CONECT C24 3 C13 C10 C21 CONECT C10 3 C24 C33 H10 CONECT C21 3 C24 C16 CL8 CONECT CL8 1 C21 CONECT C16 3 C21 C30 CL9 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 1H35 2H35 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 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 1 C38 CONECT H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H25 1 C25 CONECT HN5 1 N5 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H19 1 C19 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H11 1 C11 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT H10 1 C10 CONECT H33 1 C33 CONECT 1H35 1 C35 CONECT 2H35 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- HETNAM 2 FRH PENTANOYLAMINO)-ACETYL]-PIPERIDIN-4-YL}-1-METHYL-1H- HETNAM 3 FRH PYRAZOL-3-YL)-PHENOXYMETHYL]-FURAN-2-CARBOXYLIC ACID FORMUL FRH C30 H37 N7 O6 CL2 RESIDUE FRI 89 CONECT O47 1 C30 CONECT C30 3 O47 C29 N2 CONECT C29 4 C30 N3 1H29 2H29 CONECT N3 3 C29 C27 HN3 CONECT C27 3 N3 C26 O46 CONECT O46 1 C27 CONECT C26 4 C27 N7 H26 C41 CONECT C41 4 C26 1H41 2H41 C32 CONECT C32 4 C41 H32 C37 C36 CONECT C37 4 C32 1H37 2H37 3H37 CONECT C36 4 C32 1H36 2H36 3H36 CONECT N7 3 C26 C24 HN7 CONECT C24 3 N7 N5 N4 CONECT N5 2 C24 HN5 CONECT N4 3 C24 1HN4 2HN4 CONECT N2 3 C30 C43 C31 CONECT C31 4 N2 C39 1H31 2H31 CONECT C39 4 C31 C19 1H39 2H39 CONECT C19 4 C39 C21 H19 C23 CONECT C21 4 C19 C43 1H21 2H21 CONECT C43 4 N2 C21 1H43 2H43 CONECT C23 3 C19 C13 N8 CONECT N8 3 C23 N6 C38 CONECT C38 4 N8 1H38 2H38 3H38 CONECT N6 2 N8 C14 CONECT C13 3 C23 H13 C14 CONECT C14 3 N6 C13 C11 CONECT C11 3 C14 C15 C34 CONECT C15 3 C11 H15 C17 CONECT C17 3 C15 H17 C20 CONECT C20 3 C17 O45 C33 CONECT C33 3 C20 CL9 C34 CONECT C34 3 C11 C33 CL10 CONECT CL10 1 C34 CONECT CL9 1 C33 CONECT O45 2 C20 C40 CONECT C40 4 O45 1H40 2H40 C22 CONECT C22 3 C40 C16 C28 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 HN1 C12 CONECT C12 3 N1 O44 C42 CONECT O44 1 C12 CONECT C42 4 C12 1H42 2H42 3H42 CONECT HN5 1 N5 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT HN7 1 N7 CONECT H26 1 C26 CONECT HN3 1 N3 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H19 1 C19 CONECT H13 1 C13 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 1 C38 CONECT H15 1 C15 CONECT H17 1 C17 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT H16 1 C16 CONECT H18 1 C18 CONECT HN1 1 N1 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 CONECT H25 1 C25 CONECT H28 1 C28 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT H32 1 C32 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 END HET FRI 89 HETSYN FRI SP4160 HETNAM FRI 2-GUANIDINO-4-METHYL-PENTANOIC ACID [2-(4-{5-[4-(4- HETNAM 2 FRI ACETYLAMINO-BENZYLOXY)-2,3-DICHLORO-PHENYL]-2-METHYL- HETNAM 3 FRI 2H-PYRAZOL-3-YL}-PIPERIDIN-1-YL)-2-OXO-ETHYL]-AMIDE FORMUL FRI C33 H42 N8 O4 CL2 RESIDUE FRJ 60 CONECT O36 1 S33 CONECT S33 4 O36 C30 O35 N34 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 C29 C31 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 C2 O17 O18 CONECT O17 1 S15 CONECT O18 1 S15 CONECT C2 3 S15 C3 C1 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 1H13 2H13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C10 3 C9 O12 C11 CONECT O12 1 C10 CONECT C11 3 C10 C23 C19 CONECT C19 3 C11 C20 H19 CONECT C20 3 C19 C21 BR26 CONECT BR26 1 C20 CONECT C21 3 C20 C22 O25 CONECT O25 2 C21 H25 CONECT C22 3 C21 C23 BR24 CONECT C23 3 C11 C22 H23 CONECT BR24 1 C22 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H23 1 C23 CONECT H25 1 O25 CONECT H19 1 C19 CONECT H16 1 N16 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 N34 CONECT H39 1 C39 CONECT H40 1 C40 END HET FRJ 60 HETNAM FRJ 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN- HETNAM 2 FRJ 6-SULFONIC ACID [4-(THIAZOL-2-YLSULFAMOYL)-PHENYL]- HETNAM 3 FRJ AMIDE FORMUL FRJ C26 H19 N3 O7 BR2 S3 RESIDUE FRK 49 CONECT C1 3 N5 S2 N7 CONECT S2 2 C1 C3 CONECT C3 3 S2 C6 C4 CONECT C4 3 C3 N5 C21 CONECT N5 2 C1 C4 CONECT C6 3 C3 C35 C31 CONECT N7 3 C1 HN7 C8 CONECT C8 3 N7 O10 C9 CONECT C9 4 C8 1H9 2H9 C11 CONECT O10 1 C8 CONECT C11 4 C9 1H11 2H11 C12 CONECT C12 4 C11 1H12 2H12 C15 CONECT C15 4 C12 1H15 2H15 C18 CONECT C18 4 C15 1H18 2H18 3H18 CONECT C21 3 C4 C22 C26 CONECT C22 3 C21 H22 C23 CONECT C23 3 C22 H23 C24 CONECT C24 3 C23 O40 C25 CONECT C25 3 C24 H25 C26 CONECT C26 3 C21 C25 H26 CONECT C31 3 C6 H31 C32 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 O41 C34 CONECT C34 3 C33 H34 C35 CONECT C35 3 C6 C34 H35 CONECT O40 2 C24 H40 CONECT O41 2 C33 H41 CONECT H41 1 O41 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H31 1 C31 CONECT H32 1 C32 CONECT HN7 1 N7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H40 1 O40 CONECT H25 1 C25 CONECT H26 1 C26 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 C6 H1 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C8 C4 CONECT C4 3 C3 H4 C5 CONECT C5 3 C4 H5 C6 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 C13 C11 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 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 H19 N22 CONECT C20 4 C19 O21 H20 C23 CONECT O21 2 C20 H21 CONECT N22 3 C19 C24 C27 CONECT C23 4 C20 1H23 2H23 3H23 CONECT C24 3 N22 H24 N25 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 1H30 2H30 CONECT H21 1 O21 CONECT H20 1 C20 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT H19 1 C19 CONECT H24 1 C24 CONECT H27 1 C27 CONECT 1H30 1 N30 CONECT 2H30 1 N30 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 END HET FRL 51 HETSYN FRL FR266364 HETNAM FRL 1-((1R,2S)-1-{2-[2-(4-CHLOROPHENYL)-1,3-BENZOXAZOL-7- HETNAM 2 FRL YL]ETHYL}-2-HYDROXYPROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE FORMUL FRL C22 H21 N4 O3 CL1 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 1H17 2H17 CONECT C20 4 C17 C23 1H20 2H20 CONECT C23 4 C20 N26 1H23 2H23 CONECT N26 3 C23 C29 C33 CONECT C29 4 N26 C30 1H29 2H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 C40 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 N26 C32 1H33 2H33 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 1H7 2H7 3H7 CONECT F1 1 C44 CONECT H43 1 C43 CONECT H42 1 C42 CONECT H46 1 C46 CONECT H45 1 C45 CONECT H30 1 C30 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H12 1 N12 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 END HET FRM 52 HETNAM FRM 2-{3-[4-(4-FLUOROPHENYL)-3,6-DIHYDRO-1(2H)-PYRIDINYL] HETNAM 2 FRM PROPYL}-8-METHYL-4(3H)-QUINAZOLINONE FORMUL FRM C23 H24 N3 O1 F1 RESIDUE FRN 171 CONECT N 41HN 2HN 3HN CA CONECT CA 4 N CB C HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG2 OG1 HB CONECT OG1 2 CB HG1 CONECT CG2 4 CB 1HG2 2HG2 3HG2 CONECT N1 3 C C1 HN1 CONECT C1 4 N1 C21 C11 H1 CONECT C11 3 C1 N2 O3 CONECT O3 1 C11 CONECT C21 4 C1 C31 O12 H21 CONECT O12 2 C21 C35 CONECT C31 4 C21 1H31 2H31 3H31 CONECT N2 3 C11 C2 HN2 CONECT C2 4 N2 C12 C22 H4 CONECT C12 3 C2 N3 O4 CONECT O4 1 C12 CONECT C22 4 C2 CG 1H22 2H22 CONECT CG 4 C22 CD1 CD2 HG CONECT CD1 4 CG 1HD1 2HD1 3HD1 CONECT CD2 4 CG 1HD2 2HD2 3HD2 CONECT N3 3 C12 C3 HN3 CONECT C3 4 N3 C23 C13 H3 CONECT C13 3 C3 O5 N4 CONECT O5 1 C13 CONECT C23 4 C3 C32 1H23 2H23 CONECT C32 4 C23 CD 1H32 2H32 CONECT CD 4 C32 CE 1HD 2HD CONECT CE 4 CD NZ 1HE 2HE CONECT NZ 3 CE C20 HNZ CONECT N4 3 C13 C4 HN4 CONECT C4 4 N4 C24 C14 H5 CONECT C14 3 C4 O6 N5 CONECT O6 1 C14 CONECT C24 4 C4 C33 1H24 2H24 CONECT C33 3 C24 C40 C38 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 C42 C5 CONECT C5 4 N5 C25 C15 H12 CONECT C15 3 C5 O7 N6 CONECT O7 1 C15 CONECT C25 4 C5 C34 1H25 2H25 CONECT C34 4 C25 C42 1H34 2H34 CONECT C42 4 N5 C34 1H42 2H42 CONECT N6 3 C15 C6 HN6 CONECT C6 4 N6 C16 C26 H6 CONECT C16 3 C6 N7 O8 CONECT O8 1 C16 CONECT C26 4 C6 OG 1H26 2H26 CONECT OG 2 C26 C37 CONECT N7 3 C16 C7 HN7 CONECT C7 4 N7 C27 C17 H7 CONECT C17 3 C7 N8 O9 CONECT O9 1 C17 CONECT C27 4 C7 C35 1H27 2H27 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 N9 O10 CONECT O10 1 C18 CONECT C28 4 C8 C36 1H28 2H28 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 C29 C19 H9 CONECT C19 3 C9 O11 N10 CONECT O11 1 C19 CONECT C29 4 C9 C37 1H29 2H29 CONECT C37 3 OG C29 OD2 CONECT OD2 1 C37 CONECT N10 3 C19 C10 H10 CONECT C10 4 N10 C44 C30 H2 CONECT C20 3 NZ C44 1OCT CONECT 1OCT 1 C20 CONECT C30 3 C10 O1 O2 CONECT O1 2 C30 HO1 CONECT O2 1 C30 CONECT C44 4 C10 C20 1H44 2H44 CONECT 1HN 1 N CONECT 2HN 1 N CONECT 3HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 1 CG2 CONECT HG1 1 OG1 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H21 1 C21 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H7 1 C7 CONECT HN7 1 N7 CONECT H6 1 C6 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT H9 1 C9 CONECT HN9 1 N9 CONECT H8 1 C8 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H39 1 C39 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HZ2 1 CZ2 CONECT HN8 1 N8 CONECT H10 1 N10 CONECT H2 1 C10 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT HNZ 1 NZ CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C2 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT HG 1 CG CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 1 CD2 CONECT HN2 1 N2 CONECT HN4 1 N4 CONECT H5 1 C4 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H40 1 C40 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H11 1 CE1 CONECT H38 1 C38 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H12 1 C5 CONECT HN6 1 N6 CONECT HO1 1 O1 END HET FRN 171 HETNAM FRN 24-(2-AMINO-3-HYDROXYBUTANOYLAMINO)-32-(INDOL-2- HETNAM 2 FRN YLMETHYL)-25-METHYL-21-(2-METHYLPROPYL)-3,8,14,17,20, HETNAM 3 FRN 23,27,30,33,35,39, 45-DODECAOXO-15-BENZYL-4,26-DIOXA- HETNAM 4 FRN 7,13,16,19,22,31,34,36,40,46- HETNAM 5 FRN DECAAZATETRACYCLO[16.16.10.2<6,29>.0<9,13>] HETNAM 6 FRN HEXATETRACONTANE-37-CARBOXYLIC ACID FORMUL FRN C60 H80 N13 O18 RESIDUE FRO 33 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 O11 1H10 2H10 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 N3 C12 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 C17 C15 H1 CONECT C15 3 N3 C1 O16 CONECT O16 1 C15 CONECT C17 4 C1 C18 O19 H17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT O19 2 C17 H19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H17 1 C17 CONECT H19 1 O19 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 END HET FRO 33 HETSYN FRO FAROM HETNAM FRO (5R,6S)-6-[(1R)-1-HYDROXYETHYL]-7-OXO-3-[(2R)- HETNAM 2 FRO TETRAHYDROFURAN-2-YL]-4-THIA-1-AZABICYCLO[3.2.0]HEPT- HETNAM 3 FRO 2-ENE-2-CARBOXYLATE FORMUL FRO C12 H14 N1 O5 S1 1- RESIDUE FRP 82 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 C29 H30 CONECT C28 3 C29 C33 H28 CONECT C27 3 C22 C26 H27 CONECT C26 3 C27 N3 C25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 F1 C22 CONECT C22 3 C27 C23 H22 CONECT C16 4 C15 N4 C18 H16 CONECT C17 4 C15 C32 1H17 2H17 CONECT C20 3 C19 O3 N3 CONECT C15 4 C16 C17 N2 H15 CONECT C12 3 C5 O2 N2 CONECT C13 4 C11 1H13 2H13 3H13 CONECT C14 4 C10 1H14 2H14 3H14 CONECT C11 4 C13 C8 1H11 2H11 CONECT C10 4 C14 C9 1H10 2H10 CONECT C9 4 C10 N1 1H9 2H9 CONECT C8 4 C11 N1 1H8 2H8 CONECT C7 3 N1 O1 C3 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 C18 C21 H19 CONECT C21 4 C19 1H21 2H21 3H21 CONECT C18 4 C16 C19 1H18 2H18 CONECT N4 3 C16 1HN4 2HN4 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 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H4 1 C4 CONECT HN2 1 N2 CONECT H15 1 C15 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H33 1 C33 CONECT H16 1 C16 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H19 1 C19 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT HN3 1 N3 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H27 1 C27 END HET FRP 82 HETNAM FRP N1-((2S,3S,5R)-3-AMINO-6-(4-FLUOROPHENYLAMINO)-5- HETNAM 2 FRP METHYL-6-OXO-1-PHENYLHEXAN-2-YL)-N3,N3- HETNAM 3 FRP DIPROPYLISOPHTHALAMIDE FORMUL FRP C33 H41 N4 O3 F1 RESIDUE FRQ 53 CONECT C1 3 C2 H1 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N10 C4 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 H12 C13 CONECT C13 3 C4 N12 O14 CONECT O14 1 C13 CONECT O15 1 C11 CONECT C16 4 N10 1H16 2H16 C17 CONECT C17 4 C16 1H17 2H17 C20 CONECT C20 4 C17 1H20 2H20 C23 CONECT C23 4 C20 1H23 2H23 N26 CONECT N26 3 C23 C33 C29 CONECT C29 4 N26 C30 1H29 2H29 CONECT C30 4 C29 C31 1H30 2H30 CONECT C31 3 C30 C32 C40 CONECT C32 3 C31 C33 H32 CONECT C33 4 N26 C32 1H33 2H33 CONECT C40 3 C31 C46 C42 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 H12 1 N12 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT H32 1 C32 CONECT H46 1 C46 CONECT H45 1 C45 CONECT H44 1 C44 CONECT H43 1 C43 CONECT H42 1 C42 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H29 1 C29 CONECT 2H29 1 C29 END HET FRQ 53 HETNAM FRQ 5-FLUORO-1-[4-(4-PHENYL-3,6-DIHYDROPYRIDIN-1(2H)-YL) HETNAM 2 FRQ BUTYL]QUINAZOLINE-2,4(1H,3H)-DIONE FORMUL FRQ C23 H24 N3 O2 F1 RESIDUE FRU 24 CONECT C1 4 C2 O1 1H1 2H1 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 1H6 2H6 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 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 C21 N22 CONECT N22 3 C22 C24 HN22 CONECT C24 4 N22 C25 1H24 2H24 CONECT C25 4 C24 O25 1H25 2H25 CONECT O25 2 C25 HO25 CONECT C21 4 C22 N17 1H21 2H21 CONECT N17 3 C21 C17 C19 CONECT C19 3 N17 C13 O19 CONECT O19 1 C19 CONECT C17 3 N17 C16 C31 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 1H15 2H15 CONECT C13 4 C19 C15 N11 H13 CONECT N11 3 C13 C11 HN11 CONECT C11 3 N11 C7 O13 CONECT O13 1 C11 CONECT C7 3 C11 C6 N8 CONECT N8 3 C7 C3 HN8 CONECT C3 3 N8 C4 S2 CONECT C4 3 C3 C5 C6 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 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT HO25 1 O25 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H28 1 C28 CONECT 1H15 1 C15 CONECT 2H15 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- HETNAM 3 FRX B]PYRROLE-5-CARBOXAMIDE FORMUL FRX C20 H19 N4 O4 CL1 S1 RESIDUE FRY 42 CONECT C1 4CL C5 S2 H1 CONECT C7 3 C6 N8 C10 CONECT C6 3 C7 C4 H6 CONECT C5 3 C1 C4 H5 CONECT C4 3 C6 C5 C3 CONECT C3 3 C4 S2 N8 CONECT C10 3 C7 N11 O13 CONECT C12 4 N11 C18 C14 H12 CONECT C16 3 N17 C15 C24 CONECT C14 4 C12 C15 1H14 2H14 CONECT C15 3 C16 C14 C27 CONECT C18 3 C12 O19 N17 CONECT O19 1 C18 CONECT C20 4 C21 N17 1H20 2H20 CONECT O22 1 C21 CONECT C21 3 C20 O22 N23 CONECT N23 3 C21 1H23 2H23 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 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H23 1 N23 CONECT 2H23 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- HETNAM 2 FRY TETRAHYDROQUINOLIN-3-YL]-2-CHLORO-2H-THIENO[2,3-B] HETNAM 3 FRY PYRROLE-5-CARBOXAMIDE FORMUL FRY C18 H15 N4 O3 S1 CL1 RESIDUE FRZ 38 CONECT C1 3 C2 H1 C6 CONECT C2 3 C1 N3 H2 CONECT N3 3 C2 N7 C4 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 N26 C22 CONECT C11 3 C8 C16 C12 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 H22 C23 CONECT C23 3 C22 C27 C24 CONECT C24 3 C23 N29 N25 CONECT N25 2 C24 N26 CONECT N26 2 C10 N25 CONECT C27 3 C23 N30 N28 CONECT N28 2 C27 N29 CONECT N29 3 C24 N28 H29 CONECT N30 3 C27 1H30 2H30 CONECT 1H30 1 N30 CONECT 2H30 1 N30 CONECT H22 1 C22 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H29 1 N29 END HET FRZ 38 HETSYN FRZ FR180204 HETNAM FRZ 5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRAZOLO[3, HETNAM 2 FRZ 4-C]PYRIDAZIN-3-AMINE FORMUL FRZ C18 H13 N7 RESIDUE FS2 9 CONECT FE5 4 S6 O1 FE6 S5 CONECT FE6 5FE5 FE8 S5 S6 O8 CONECT FE7 2 O9 O1 CONECT FE8 5FE6 S6 O8 O9 O1 CONECT S5 2FE5 FE6 CONECT S6 3FE5 FE6 FE8 CONECT O8 2FE6 FE8 CONECT O9 2FE7 FE8 CONECT O1 3FE5 FE7 FE8 END HET FS2 9 HETNAM FS2 FE-S-O HYBRID CLUSTER FORMUL FS2 O3 FE4 S2 RESIDUE FS3 7 CONECT FE1 5FE3 FE2 S1 S2 S3 CONECT FE2 5FE1 FE3 S1 S2 S4 CONECT FE3 5FE1 FE2 S2 S3 S4 CONECT S1 2FE1 FE2 CONECT S2 3FE1 FE2 FE3 CONECT S3 2FE1 FE3 CONECT S4 2FE2 FE3 END HET FS3 7 HETNAM FS3 FE3-S4 CLUSTER FORMUL FS3 FE3 S4 1+ RESIDUE FS4 8 CONECT FE1 6FE2 FE3 FE4 S1 S2 S3 CONECT FE2 6FE1 FE3 FE4 S1 S2 S4 CONECT FE3 6FE1 FE2 FE4 S2 S3 S4 CONECT FE4 6FE1 FE2 FE3 S1 S3 S4 CONECT S1 3FE1 FE2 FE4 CONECT S2 3FE1 FE2 FE3 CONECT S3 3FE1 FE3 FE4 CONECT S4 3FE2 FE3 FE4 END HET FS4 8 HETNAM FS4 IRON/SULFUR CLUSTER FORMUL FS4 FE4 S4 2+ RESIDUE FSB 34 CONECT C01 3 C02 C06 CH01 CONECT C02 3 C01 C03 CH02 CONECT C03 3 C02 C04 S11 CONECT C04 3 C03 C05 CH04 CONECT C05 3 C04 C06 CH05 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 NH09 CONECT C10 4 N09 C15 1H10 2H10 CONECT S11 4 C03 NP2 O13 O14 CONECT NP2 3 S11 1HNP 2HNP CONECT O13 1 S11 CONECT O14 1 S11 CONECT C15 3 C10 C16 C20 CONECT C16 3 C15 C17 CH16 CONECT C17 3 C16 C18 CH17 CONECT C18 3 C17 C19 CH18 CONECT C19 3 C18 C20 CH19 CONECT C20 3 C15 C19 F21 CONECT F21 1 C20 CONECT CH19 1 C19 CONECT CH18 1 C18 CONECT CH17 1 C17 CONECT CH16 1 C16 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT NH09 1 N09 CONECT CH01 1 C01 CONECT CH02 1 C02 CONECT CH04 1 C04 CONECT CH05 1 C05 CONECT 1HNP 1 NP2 CONECT 2HNP 1 NP2 END HET FSB 34 HETNAM FSB N-(2-FLOURO-BENZYL)-4-SULFAMOYL-BENZAMIDE FORMUL FSB C14 H13 N2 O3 F1 S1 RESIDUE FSC 106 CONECT C1 3 C4 C2 C3 CONECT C4 3 C1 C11 C10 CONECT C11 4 C4 C18 C17 H11 CONECT C18 4 C11 1H18 2H18 3H18 CONECT C17 4 C11 O24 1H17 2H17 CONECT O24 3 C17 C31 H24 CONECT C31 3 O24 O37 C36 CONECT O37 1 C31 CONECT C36 4 C31 1H36 2H36 3H36 CONECT C10 4 C4 C6 1H10 2H10 CONECT C6 4 C10 O13 C2 H6 CONECT O13 2 C6 H13 CONECT C2 4 C1 C6 C7 C5 CONECT C7 4 C2 1H7C 2H7C 3H7C CONECT C5 3 C2 C12 H5 CONECT C12 3 C5 C20 C19 CONECT C20 4 C12 C27 C26 H20 CONECT C27 4 C20 O32 1H27 2H27 CONECT O32 2 C27 C38 CONECT C38 4 O32 1H38 2H38 3H38 CONECT C26 4 C20 C25 1H26 2H26 CONECT C25 4 C26 C19 1H25 2H25 CONECT C19 4 C12 C25 C15 H19 CONECT C15 4 C19 C23 C9 H15 CONECT C23 4 C15 1H23 2H23 3H23 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 3 C28 C40 H34 CONECT C40 3 O34 O43 C42 CONECT O43 1 C40 CONECT C42 4 C40 1H42 2H42 3H42 CONECT C21 4 C14 C28 O29 H21 CONECT O29 2 C21 H29 CONECT C35 4 C30 O41 1H35 2H35 CONECT O41 2 C35 C44 CONECT C44 4 O41 C47 C46 C45 CONECT C47 4 C44 1H47 2H47 3H47 CONECT C46 4 C44 1H46 2H46 3H46 CONECT C45 3 C44 C48 H45 CONECT C48 3 C45 1H48 2H48 CONECT H3 1 C3 CONECT H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H24 1 O24 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT H6 1 C6 CONECT H13 1 O13 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 3H7C 1 C7 CONECT H5 1 C5 CONECT H20 1 C20 CONECT H19 1 C19 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 1 C38 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H15 1 C15 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT H9 1 C9 CONECT H16 1 O16 CONECT H14 1 C14 CONECT H21 1 C21 CONECT H30 1 C30 CONECT H33 1 C33 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT H39 1 O39 CONECT H28 1 C28 CONECT H34 1 O34 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 CONECT H29 1 O29 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 3H47 1 C47 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 3H46 1 C46 CONECT H45 1 C45 CONECT 1H48 1 C48 CONECT 2H48 1 C48 END HET FSC 106 HETNAM FSC FUSICOCCIN FORMUL FSC C36 H58 O12 RESIDUE FSE 31 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C10 H5 CONECT C10 3 C5 C4 C9 CONECT C9 3 C10 O1 C8 CONECT C8 3 C9 C7 H8 CONECT C7 3 C6 C8 O7 CONECT C4 3 C10 O4 C3 CONECT C3 3 C4 O3 C2 CONECT C2 3 C3 O1 C1' CONECT C1' 3 C2 C6' C2' CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C5' O4' C3' CONECT C3' 3 C4' O3' C2' 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 HO7 1 O7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HO3 1 O3 CONECT H8 1 C8 CONECT H6' 1 C6' CONECT H5' 1 C5' CONECT H4' 1 O4' CONECT H3' 1 O3' CONECT H2' 1 C2' 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 FSI 39 CONECT O1B 2 H1B C1 CONECT C1 3 O1B O1A C2 CONECT O1A 1 C1 CONECT C2 4 C1 H2 O6 C3 CONECT C3 4 C2 C4 H3 F1 CONECT F1 1 C3 CONECT C4 4 C3 C5 H4 O4 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT C6 4 O6 H6 C7 C5 CONECT C5 4 C4 C6 H5 N5 CONECT N5 3 C5 HN5 C10 CONECT C10 3 N5 O10 C11 CONECT C11 4 C10 1H11 2H11 3H11 CONECT O10 1 C10 CONECT C7 4 C6 H7 O7 C8 CONECT O7 2 C7 HO7 CONECT C8 4 C7 H8 O8 C9 CONECT O8 2 C8 HO8 CONECT C9 4 C8 1H9 2H9 O9 CONECT O9 2 C9 HO9 CONECT H1B 1 O1B CONECT H2 1 C2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT HO9 1 O9 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 END HET FSI 39 HETSYN FSI 3-FLUOROSIALIC ACID HETNAM FSI 5-(ACETYLAMINO)-2,6-ANHYDRO-3,5-DIDEOXY-3- HETNAM 2 FSI FLUORONONONIC ACID FORMUL FSI C11 H18 N1 O8 F1 RESIDUE FSN 54 CONECT O21 1 C20 CONECT C20 3 O21 N19 C22 CONECT N19 3 C20 C23 C17 CONECT C23 4 N19 C24 1H23 2H23 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 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C15 C13 1H14 2H14 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 1HN1 2HN1 CONECT N2 3 C3 1HN2 2HN2 CONECT C22 4 C20 C16 C10 H22 CONECT 1H23 1 C23 CONECT 2H23 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 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H22 1 C22 END HET FSN 54 HETNAM FSN (3ASR,4RS,8ASR,8BRS)-4-(2-(4-FLUOROBENZYL)-1,3- HETNAM 2 FSN DIOXODEACAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL) HETNAM 3 FSN BENZAMIDINE FORMUL FSN C23 H24 N4 O2 F1 1+ RESIDUE FSO 10 CONECT FE5 4 O10 FE8 S5 S6 CONECT FE6 4 S5 S6 O8 FE8 CONECT FE7 2 O9 O10 CONECT FE8 6FE5 FE6 S6 S7 O8 O9 CONECT S5 2FE5 FE6 CONECT S6 3FE5 FE6 FE8 CONECT S7 1FE8 CONECT O8 2FE6 FE8 CONECT O9 2FE7 FE8 CONECT O10 2FE5 FE7 END HET FSO 10 HETNAM FSO IRON/SULFUR/OXYGEN HYBRID CLUSTER FORMUL FSO O3 FE4 S3 2- RESIDUE FSP 61 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 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 1H10 2H10 CONECT C11 4 C10 C20 C22 C12 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 3 C12 C19 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C18 F17 CONECT F17 1 C16 CONECT C18 3 C16 C19 H18 CONECT C19 3 C13 C18 H19 CONECT C20 4 C11 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C11 C21 1H22 2H22 CONECT C25 3 C23 O26 N27 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT HN6 1 N6 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H15 1 C15 CONECT H14 1 C14 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- HETNAM 2 FSP PYRAZOL-5-YLAMINO)ACETYL]PENTYLCARBAMATE FORMUL FSP C23 H29 N4 O4 F1 RESIDUE FSX 10 CONECT FE1 4 S3 O12 FE3 S2 CONECT FE2 3 O12 O24 O1 CONECT FE3 5FE1 FE4 S2 S3 S4 CONECT FE4 4FE3 S3 S4 O24 CONECT O1 1FE2 CONECT S2 2FE1 FE3 CONECT S3 3FE1 FE3 FE4 CONECT S4 2FE3 FE4 CONECT O24 2FE2 FE4 CONECT O12 2FE1 FE2 END HET FSX 10 HETSYN FSX FE4-S3-O3 CLUSTER HETNAM FSX BIS-(MU-2-OXO),[(MU-3--SULFIDO)-BIS(MU-2--SULFIDO)- HETNAM 2 FSX TRIS(CYS-S)-TRI-IRON] (AQUA)(GLU-O)IRON(II) FORMUL FSX O3 FE4 S3 RESIDUE FT6 27 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT CB 4 CA CG 1HB 2HB CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE3 CE2 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 HNE1 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD1 1 CD1 CONECT HNE1 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 N2 O2 F1 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 H1 1 N1 CONECT H8 1 N8 CONECT H19 1 N19 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H17 1 C17 END HET FTA 36 HETNAM FTA 3-(4-PHENYLAMINO-PHENYLAMINO)-2-(1H-TETRAZOL-5-YL)- HETNAM 2 FTA ACRYLONITRILE FORMUL FTA C16 H13 N7 RESIDUE FTB 60 CONECT O33 1 C32 CONECT C32 3 O33 C34 N31 CONECT C34 4 C32 1H34 2H34 3H34 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 1H24 2H24 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 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 1H15 2H15 3H15 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 1H16 2H16 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 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT H31 1 N31 CONECT HN5 1 N5 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H30 1 C30 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H16 1 C16 CONECT 2H16 1 C16 END HET FTB 60 HETSYN FTB 1-(2-FLUOROBENZYL)-3-BUTYL-8-(N-ACETYL-4-AMINOBENZYL)- HETSYN 2 FTB XANTHINE HETNAM FTB N-{4-[1-(2-FLUOROBENZYL)-3-BUTYL-2,6-DIOXO-2,3,6,7- HETNAM 2 FTB TETRAHYDRO-1H-PURIN-8-YLMETHYL]-PHENYL}-ACETAMIDE FORMUL FTB C25 H26 N5 O3 F1 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 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 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 1HA 2HA CONECT CB 4 CA 1HB 2HB 3HB 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 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 3HB 1 CB END HET FTC 39 HETNAM FTC N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-CHLORO- HETNAM 2 FTC PYRIDYL]-THIOUREA FORMUL FTC C15 H16 N4 O1 CL1 F1 S1 RESIDUE FTH 66 CONECT C1 4 N2 1HC1 2HC1 3HC1 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 1HC7 2HC7 CONECT C8 4 C7 N9 C19 HC8 CONECT N9 3 C8 C10 HN9 CONECT C10 4 N9 C11 1H10 2H10 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 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 3 C23 C25 C37 CONECT C25 3 C24 C26 C27 CONECT C26 4 N21 C25 1H26 2H26 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 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 3HC1 1 C1 CONECT HC3 1 C3 CONECT HC5 1 C5 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT HC8 1 C8 CONECT HN9 1 N9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT HC12 1 C12 CONECT HC13 1 C13 CONECT HC17 1 C17 CONECT HC18 1 C18 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H26 1 C26 CONECT 2H26 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- HETNAM 2 FTH YL)-PROPIONYL]-5-NAPHTHALEN-1-YL-1,2,3,6-TETRAHYDRO- HETNAM 3 FTH PYRIDINE-4-CARBONITRILE FORMUL FTH C31 H28 N6 O1 RESIDUE FTI 58 CONECT C1 4 C2 C28 1HC1 2HC1 CONECT C2 4 C1 N1 1HC2 2HC2 CONECT N1 3 C2 C3 C12 CONECT C3 4 N1 C4 1HC3 2HC3 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 1H16 2H16 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 1H20 2H20 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 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 1HC3 1 C3 CONECT 2HC3 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 1H16 1 C16 CONECT 2H16 1 C16 CONECT HC17 1 C17 CONECT HC19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 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- HETNAM 2 FTI NAPHTHALEN-1-YL-1,2,3,6-TETRAHYDRO-PYRIDINE-4- HETNAM 3 FTI CARBONITRILE FORMUL FTI C29 H23 N5 O1 RESIDUE FTL 58 CONECT C8 4 N2 C11 1HC8 2HC8 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 1H15 2H15 3H15 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 1H18 2H18 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT HC10 1 C10 CONECT HC13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT HC16 1 C16 CONECT HC17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT HC43 1 C43 CONECT HC44 1 C44 CONECT HC47 1 C47 CONECT HC54 1 C54 CONECT HC55 1 C55 CONECT HC56 1 C56 END HET FTL 58 HETNAM FTL 4-[(3-CYANO-BENZYL)-(3-METHYL-3H-IMIDAZOL-4-YLMETHYL)- HETNAM 2 FTL AMINO]-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 1H4A 2H4A CONECT C5A 3 C4A C6A C7A CONECT C6A 3 N1A C5A 1H6A CONECT C7A 4 C5A N3 1H7A 2H7A CONECT N3 3 C7A C2 C4 CONECT C2 3 N3 S1 1H2 CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C6 CONECT C4 3 N3 C5 CM4 CONECT CM4 4 C4 1HM4 2HM4 3HM4 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 O7 1H7 2H7 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 1H4A 1 N4A CONECT 2H4A 1 N4A CONECT 1H6A 1 C6A CONECT 1H7A 1 C7A CONECT 2H7A 1 C7A CONECT 1HM4 1 CM4 CONECT 2HM4 1 CM4 CONECT 3HM4 1 CM4 CONECT 1H2 1 C2 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 END HET FTP 38 HETSYN FTP TRIFLUORO-THIAMIN PHOSPHATE HETNAM FTP 3-(4-AMINO-2-TRIFLUOROMETHYL-PYRIMIDIN-5-YLMETHYL)-4- HETNAM 2 FTP METHYL-5-(2-PHOSPHONATOOXY-ETHYL)-THIAZOL-3-IUM FORMUL FTP C12 H13 N4 O4 F3 P1 S1 1- RESIDUE FTR 27 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB 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 HNE CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 F 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HE3 1 CE3 CONECT HD1 1 CD1 CONECT HNE 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 N2 O2 F1 RESIDUE FTT 45 CONECT C1 3 C2 O2 O1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT O2 1 C1 CONECT O3 2 C3 HO3 CONECT O1 2 C1 HO1 CONECT HO1 1 O1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 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 1HN 2HN CONECT CA 4 N CB C HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG 1HB 2HB 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 P F1 F2 CONECT F1 1 C1 CONECT F2 1 C1 CONECT P 4 C1 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P PHO2 CONECT O3P 2 P PHO3 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HXT 1 OXT CONECT PHO2 1 O2P CONECT PHO3 1 O3P END HET FTY 31 HETNAM FTY DEOXY-DIFLUOROMETHELENE-PHOSPHOTYROSINE FORMUL FTY C10 H12 N1 O5 F2 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 FUA 85 CONECT C1 4 C2 C10 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 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 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 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 1H12 2H12 CONECT C13 4 C12 C14 C17 H13 CONECT C14 4 C8 C13 C15 C21 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 O2 H16 CONECT C17 3 C13 C16 C22 CONECT C18 4 C4 1H18 2H18 3H18 CONECT C19 4 C10 1H19 2H19 3H19 CONECT C20 4 C8 1H20 2H20 3H20 CONECT C21 4 C14 1H21 2H21 3H21 CONECT C22 3 C17 C23 C29 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C28 CONECT C27 4 C26 1H27 2H27 3H27 CONECT C28 4 C26 1H28 2H28 3H28 CONECT C29 3 C22 O4 O5 CONECT C31 3 C32 O2 O3 CONECT C32 4 C31 1H32 2H32 3H32 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H16 1 C16 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H25 1 C25 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 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 1H6 2H6 3H6 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 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 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 1H6C 2H6C 3H6C 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 HA 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HB 1 O3 CONECT H5 1 C5 CONECT HC 1 O4 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 3H6C 1 C6 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 O4 F1 RESIDUE FUG 69 CONECT C5 4 C4 C6 1H5 2H5 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 1H6 2H6 CONECT O11 2 C1 HOB CONECT C11 4 C1 1H11 2H11 3H11 CONECT C21 4 C2 C22 C2A O2A CONECT C22 4 C21 C23 O2A H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C2B C2C CONECT C2A 4 C21 1H2A 2H2A 3H2A CONECT O2A 2 C21 C22 CONECT C2B 4 C25 1H2B 2H2B 3H2B CONECT C2C 4 C25 1H2C 2H2C 3H2C CONECT O31 2 C3 C31 CONECT C31 4 O31 1H31 2H31 3H31 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 4HOB CONECT O4C 1 C4A CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HOB 1 O11 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H24 1 C24 CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT 1H2B 1 C2B CONECT 2H2B 1 C2B CONECT 3H2B 1 C2B CONECT 1H2C 1 C2C CONECT 2H2C 1 C2C CONECT 3H2C 1 C2C CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 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 4HOB 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 3H6 2H6 1H6 CONECT O5 2 C1 C5 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 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 HO8 1 O8 CONECT H4 1 C4 CONECT H5 1 C5 END HET FUM 12 HETNAM FUM FUMARIC ACID FORMUL FUM C4 H4 O4 RESIDUE FUN 32 CONECT N1 3 S1 1HN1 2HN1 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 1H5 2H5 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 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT 1H5 1 C5 CONECT 2H5 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] HETNAM 2 FUN BENZOIC ACID FORMUL FUN C12 H11 N2 O5 CL1 S1 RESIDUE FUP 37 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PB 3HOB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* F3* H3* CONECT F3* 1 C3* CONECT C2* 4 C3* C1* 1H2* 2H2* CONECT C1* 4 O4* C2* N1 H1* CONECT N1 3 C1* C6 C2 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 2HOB 1 O2B CONECT 3HOB 1 O3B CONECT 2HOA 1 O2A CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 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 N2 O10 F1 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 1H7 2H7 CONECT O8 2 C7 HO8 CONECT OXT 1 C1 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT HO8 1 O8 END HET FUX 15 HETNAM FUX 5-HYDROXYMETHYL-FURFURAL FORMUL FUX C6 H6 O3 RESIDUE FVF 76 CONECT 1C 31O OA1 2N CONECT 1O 11C CONECT OA1 21C 1CB CONECT 1CB 4 OA1 1CG 1HB1 1HB2 CONECT 1CG 31CB 1CD1 1CD2 CONECT 1CD1 31CG 1CE1 1HD1 CONECT 1CD2 31CG 1CE2 1HD2 CONECT 1CE1 31CD1 1CZ 1HE1 CONECT 1CE2 31CD2 1CZ 1HE2 CONECT 1CZ 31CE1 1CE2 1HZ CONECT 2N 31C 2CA 2HN CONECT 2C 32CA 2O 3N CONECT 2O 12C CONECT 2CA 42N 2C 2CB 2HA CONECT 2CB 42CA 2CG 2HB1 2HB2 CONECT 2CG 32CB 2CD1 2CD2 CONECT 2CD1 32CG 2CE1 2HD1 CONECT 2CD2 32CG 2CE2 2HD2 CONECT 2CE1 32CD1 2CZ 2HE1 CONECT 2CE2 32CD2 2CZ 2HE2 CONECT 2CZ 32CE1 2CE2 2HZ CONECT 3N 32C 3CA 3HN CONECT 3CA 43N 3CB 3P 3HA CONECT 3CB 43CA 3CG1 3CG2 3HB CONECT 3CG1 43CB 3H11 3H12 3H13 CONECT 3CG2 43CB 3H21 3H22 3H23 CONECT 3P 43CA 1OP3 2OP3 3OP3 CONECT 1OP3 13P CONECT 2OP3 23P 2HOP CONECT 3OP3 23P 4CA CONECT 4CA 43OP3 4C 4CB 4HA CONECT 4C 34CA 4O 4OXT CONECT 4O 14C CONECT 4OXT 24C 4HXT CONECT 4CB 44CA 4CG 4HB1 4HB2 CONECT 4CG 34CB 4CD1 4CD2 CONECT 4CD1 34CG 4CE1 4HD1 CONECT 4CD2 34CG 4CE2 4HD2 CONECT 4CE1 34CD1 4CZ 4HE1 CONECT 4CE2 34CD2 4CZ 4HE2 CONECT 4CZ 34CE1 4CE2 4HZ CONECT 1HB1 11CB CONECT 1HB2 11CB CONECT 1HD1 11CD1 CONECT 1HD2 11CD2 CONECT 1HE1 11CE1 CONECT 1HE2 11CE2 CONECT 1HZ 11CZ CONECT 2HN 12N CONECT 2HA 12CA CONECT 2HB1 12CB CONECT 2HB2 12CB CONECT 2HD1 12CD1 CONECT 2HD2 12CD2 CONECT 2HE1 12CE1 CONECT 2HE2 12CE2 CONECT 2HZ 12CZ CONECT 3HN 13N CONECT 3HA 13CA CONECT 3HB 13CB CONECT 3H11 13CG1 CONECT 3H12 13CG1 CONECT 3H13 13CG1 CONECT 3H21 13CG2 CONECT 3H22 13CG2 CONECT 3H23 13CG2 CONECT 2HOP 12OP3 CONECT 4HA 14CA CONECT 4HXT 14OXT CONECT 4HB1 14CB CONECT 4HB2 14CB CONECT 4HD1 14CD1 CONECT 4HD2 14CD2 CONECT 4HE1 14CE1 CONECT 4HE2 14CE2 CONECT 4HZ 14CZ END HET FVF 76 HETNAM FVF O-((((N-PHENYL-METHOXY-CARBONYL)-PHENYL ALANYL- HETNAM 2 FVF CARBONYL)AMINO)-ISOBUTYL)HYDROXY PHOSPHINYL)-3- HETNAM 3 FVF PHENYLACETIC ACID 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 1H7 2H7 CONECT C8 4 C7 N8 C9 H8 CONECT N8 3 C8 1H8 2H8 CONECT C9 3 C8 O91 O92 CONECT O91 1 C9 CONECT O92 2 C9 OH92 CONECT H3 1 N3 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT 1H8 1 N8 CONECT 2H8 1 N8 CONECT OH92 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 N3 O4 F1 RESIDUE FXM 67 CONECT C31 4 C30 1H31 2H31 3H31 CONECT C30 4 C31 C27 C32 C33 CONECT C32 4 C30 1H32 2H32 3H32 CONECT C33 4 C30 1H33 2H33 3H33 CONECT C27 3 C30 O28 O29 CONECT O29 1 C27 CONECT O28 2 C27 C26 CONECT C26 4 O28 O9 1H26 2H26 CONECT O9 2 C26 C8 CONECT C8 3 O9 C2 O10 CONECT O10 1 C8 CONECT C2 3 C8 C1 N3 CONECT N3 3 C2 C11 C4 CONECT C1 3 C2 C16 C6 CONECT C16 4 C1 O17 1H16 2H16 CONECT O17 2 C16 C18 CONECT C18 3 O17 N19 O20 CONECT O20 1 C18 CONECT N19 3 C18 1H19 2H19 CONECT C6 4 C1 S5 1H6 2H6 CONECT S5 2 C6 C4 CONECT C4 4 N3 S5 C7 H4 CONECT C7 4 C4 C11 H7 N14 CONECT C11 3 N3 C7 O12 CONECT O12 1 C11 CONECT N14 3 C7 H14 C13 CONECT C13 3 N14 O15 C34 CONECT O15 1 C13 CONECT C34 3 C13 C35 C21 CONECT C35 3 C34 H35 C36 CONECT C36 4 C35 1H36 2H36 C37 CONECT C37 4 C36 1H37 2H37 3H37 CONECT C21 3 C34 C25 N22 CONECT N22 2 C21 C23 CONECT C25 3 C21 H25 S24 CONECT S24 2 C25 C23 CONECT C23 3 N22 S24 N38 CONECT N38 3 C23 1H38 2H38 CONECT 1H19 1 N19 CONECT 2H19 1 N19 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H7 1 C7 CONECT H14 1 N14 CONECT H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT H25 1 C25 CONECT 1H38 1 N38 CONECT 2H38 1 N38 CONECT H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 END HET FXM 67 HETSYN FXM FLOMOX HETNAM FXM 2,2-DIMETHYLPROPANOYLOXYMETHYL (6R,7R)-7-[(Z)-2-(2- HETNAM 2 FXM AMINOTHIAZOL-4-YL)PENT-2-ENYLAMINO]-3- HETNAM 3 FXM CARBAMOYLOXYMETHYL-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT HETNAM 4 FXM -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 C16 N1 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 1H14 2H14 CONECT C9 4 C14 S19 1H9 2H9 CONECT S19 2 C9 H19 CONECT HN3 1 N3 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H19 1 S19 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H8 1 C8 CONECT HN1 1 N1 END HET FXN 27 HETSYN FXN FICA HETNAM FXN 5-FLUORO-1H-INDOLE-2-CARBOXYLIC ACID-(2-MERCAPTO- HETNAM 2 FXN ETHYL)-AMIDE FORMUL FXN C11 H11 N2 O1 F1 S1 RESIDUE FXP 35 CONECT C1A 4 C2A O5A 1H1A 2H1A 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 1H5A 2H5A 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 1H5B 2H5B CONECT O2B 2 C2B HO2B CONECT O3B 2 C3B HO3B CONECT O4B 2 C4B HO4B CONECT O5B 2 C1B C5B CONECT 1H1A 1 C1A CONECT 2H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT H4A 1 C4A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H4B 1 C4B CONECT HO4B 1 O4B CONECT 1H5B 1 C5B CONECT 2H5B 1 C5B END HET FXP 35 HETNAM FXP 1,2,-DEOXY-2-FLUORO-4-O-BETA-D-XYLOPYRANOSYL-BETA-D- HETNAM 2 FXP XYLOPYRANOSE FORMUL FXP C10 H17 O7 F1 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 1H16 2H16 3H16 CONECT C17 4 C15 C18 C20 H17 CONECT C18 3 C17 O19 O32 CONECT O19 2 C18 C34 CONECT C20 4 C17 C28 1H20 2H20 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 1H30 2H30 CONECT N31 3 C29 1H31 2H31 CONECT O32 1 C18 CONECT O33 1 C13 CONECT C34 4 O19 1H34 2H34 3H34 CONECT O1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H14 1 N14 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT H15 1 C15 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT H17 1 C17 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H27 1 C27 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H25 1 C25 CONECT 1H31 1 N31 CONECT 2H31 1 N31 CONECT 1H30 1 N30 CONECT 2H30 1 N30 END HET FXV 60 HETSYN FXV FXV673 HETNAM FXV METHYL-3-(4'-N-OXOPYRIDYLPHENOYL)-3-METHYL-2-(M- HETNAM 2 FXV AMIDINOBENZYL)-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 C2 C25 H1 CONECT C25 4 C1 1H25 2H25 3H25 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 1H7 2H7 3H7 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H1 1 C1 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT HN8 1 N8 CONECT H9 1 C9 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 1H 2H CONECT CA 4 C N CB HA CONECT N 3 CA 1HN 2HN CONECT CB 4 CA CG 1HB 2HB 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 2HOP CONECT O3P 2 C P CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* 3HO* CONECT C2* 4 C3* C1* O2* H2* CONECT O2* 2 C2* 2HO* CONECT C1* 4 O4* C2* N9 H1* CONECT N9 3 C1* C4 C8 CONECT C8 3 N9 H8 N7 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 1H6 2H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 1H 1 C CONECT 2H 1 C CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 3HO* 1 O3* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT 1H6 1 N6 CONECT 2H6 1 N6 CONECT H2 1 C2 END HET FYA 58 HETNAM FYA ADENOSINE-5'-[PHENYLALANINOL-PHOSPHATE] FORMUL FYA C19 H25 N6 O7 P1 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 NPN NPJ 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 HPG 1 CPG CONECT HPI 1 CPI CONECT HPF 1 CPF CONECT HPN 1 NPN CONECT HPQ 1 CPQ CONECT HPT 1 CPT CONECT HPR 1 CPR CONECT HPO 1 CPO END HET FYX 27 HETSYN FYX 4-[5-PYRIDIN-4-YL-1H-[1,2,4]TRIAZOL-3-YL]-PYRIDINE-2- HETSYN 2 FYX CARBONITRILE HETNAM FYX 4-(5-PYRIDIN-4-YL-1H-1,2,4-TRIAZOL-3-YL)PYRIDINE-2- HETNAM 2 FYX CARBONITRILE FORMUL FYX C13 H8 N6 RESIDUE G 38 CONECT O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 2HO* 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 1H2 2H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H1 1 N1 CONECT 1H2 1 N2 CONECT 2H2 1 N2 CONECT H3T 1 O3* END HET G 38 HETNAM G GUANOSINE-5'-MONOPHOSPHATE FORMUL G C10 H14 N5 O8 P1 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 1H6 2H6 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 2HOP CONECT O3P 2 P 3HOP CONECT P* 4 O1 O1P* O2P* O3P* CONECT O1P* 2 P* HO1* CONECT O2P* 1 P* 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO1* 1O1P* CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P END HET G16 33 HETNAM G16 ALPHA-D-GLUCOSE 1,6-BISPHOSPHATE FORMUL G16 C6 H13 O12 P2 1- RESIDUE G1L 31 CONECT F23 1 C20 CONECT C20 4 F23 F21 C3 F22 CONECT F21 1 C20 CONECT F22 1 C20 CONECT C3 3 C20 C4 C2 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 C13 O18 CONECT O18 1 C12 CONECT C13 4 C12 C15 C14 C16 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C13 1H15 2H15 3H15 CONECT C16 4 C13 CL17 1H16 2H16 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 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 END HET G1L 31 HETNAM G1L 3-CHLORO-2,2-DIMETHYL-N-[4-(TRIFLUOROMETHYL)PHENYL] HETNAM 2 G1L PROPANAMIDE FORMUL G1L C12 H13 N1 O1 CL1 F3 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 1H6 2H6 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 2HOP CONECT O3P 2 P 3HOP CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT 2HOP 1 O2P CONECT 3HOP 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 1HN2 2HN2 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* O2* H2* CONECT O2* 2 C2* HO2* CONECT C3* 4 C2* C4* O3* H3* CONECT O3* 2 C3* HO3* CONECT C4* 4 O4* C3* C5* H4* CONECT C5* 4 C4* O5* 1H5* 2H5* CONECT O5* 2 C5* PA CONECT PA 4 O5* O3A O1A O2A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O5X O1B CONECT O2B 1 PB CONECT O1B 2 PB HO1B CONECT O5X 2 PB C5X CONECT C5X 4 O5X C4X 1H5X 2H5X CONECT C4X 4 C5X C3X O4X H4X CONECT O4X 2 C4X C1X CONECT C1X 4 O4X C2X O1X 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 1HN2 1 N2 CONECT 2HN2 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT HO2A 1 O2A CONECT HO1B 1 O1B CONECT 1H5X 1 C5X CONECT 2H5X 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- HETNAM 2 G1R 9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL [(2R, HETNAM 3 G1R 3S,4R,5S)-3,4,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]METHYL HETNAM 4 G1R DIHYDROGEN 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 1H11 2H11 3H11 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 1H81 2H81 3H81 CONECT C9 4 N8 C91 1H9 2H9 CONECT C91 4 C9 C92 1H91 2H91 CONECT C92 4 C91 1H92 2H92 3H92 CONECT NE 3 C4 CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HN1 CONECT NH2 3 CZ 1HN2 2HN2 CONECT HO1 1 O1B CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H6 1 C6 CONECT 1H81 1 C81 CONECT 2H81 1 C81 CONECT 3H81 1 C81 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H91 1 C91 CONECT 2H91 1 C91 CONECT 1H92 1 C92 CONECT 2H92 1 C92 CONECT 3H92 1 C92 CONECT HNE 1 NE CONECT HN1 1 NH1 CONECT 1HN2 1 NH2 CONECT 2HN2 1 NH2 END HET G20 47 HETNAM G20 4-ACETYL-4-GUANIDINO-6-METHYL(PROPYL)CARBOXAMIDE-4,5- HETNAM 2 G20 DIHYDRO-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 1H3 2H3 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 1H11 2H11 3H11 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 1H81 2H81 CONECT C82 4 C81 CG 1H82 2H82 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 1H9 2H9 CONECT C91 4 C9 C92 1H91 2H91 CONECT C92 4 C91 1H92 2H92 3H92 CONECT NE 3 C4 1HNE 2HNE CONECT HO1 1 O1B CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H6 1 C6 CONECT 1H81 1 C81 CONECT 2H81 1 C81 CONECT 1H82 1 C82 CONECT 2H82 1 C82 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H91 1 C91 CONECT 2H91 1 C91 CONECT 1H92 1 C92 CONECT 2H92 1 C92 CONECT 3H92 1 C92 CONECT 1HNE 1 NE CONECT 2HNE 1 NE END HET G21 57 HETNAM G21 5-ACETYLAMINO-4-AMINO-6-(PHENETHYLPROPYLCARBAMOYL)5,6- HETNAM 2 G21 DIHYDRO-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 1H5 2H5 3H5 CONECT C6 4 C8 1H6 2H6 3H6 CONECT C7 3 C1 O3 O4 CONECT C8 4 C1 C5 C6 S1 CONECT C9 4 C22 N3 1H9 2H9 CONECT C10 3 C11 N2 O2 CONECT C11 4 C10 C13 1H11 2H11 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 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 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, HETNAM 2 G23 5-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 1HAQ 2HAQ CONECT CAP 3 CAQ CBA CAO CONECT CAO 3 CAP CAN HAO CONECT CBA 3 CAP CAZ OBC 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 1HAM 2HAM CONECT CAL 3 CAM CAK CAX CONECT CAX 3 CAL CAW CBB CONECT CBB 4 CAX 1HBB 2HBB 3HBB CONECT CAW 3 CAX CAV HAW CONECT CAK 3 CAL CAJ CAE CONECT CAE 4 CAK 1HAE 2HAE 3HAE CONECT CAJ 3 CAK CAV HAJ CONECT CAV 3 CAW CAJ OAU CONECT OAU 2 CAV CAT CONECT CAT 4 OAU CAS 1HAT 2HAT CONECT CAS 3 CAT OAR OAI CONECT OAR 2 CAS HAR CONECT OAI 1 CAS CONECT HAR 1 OAR CONECT 1HAT 1 CAT CONECT 2HAT 1 CAT CONECT HAJ 1 CAJ CONECT HAW 1 CAW CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 3HBB 1 CBB CONECT 1HAM 1 CAM CONECT 2HAM 1 CAM CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBC 1 OBC CONECT HAO 1 CAO CONECT 1HAQ 1 CAQ CONECT 2HAQ 1 CAQ CONECT HAH 1 CAH CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAF 1 CAF CONECT 1HAE 1 CAE CONECT 2HAE 1 CAE CONECT 3HAE 1 CAE END HET G24 52 HETSYN G24 GC-24 HETNAM G24 [4-(3-BENZYL-4-HYDROXYBENZYL)-3,5-DIMETHYLPHENOXY] HETNAM 2 G24 ACETIC ACID FORMUL G24 C24 H24 O4 RESIDUE G25 38 CONECT O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* O3* C2* H3* CONECT O3* 2 C3* 3HO* CONECT C2* 4 C3* O2* C1* H2* CONECT O2* 2 C2* 2HO* 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 1H2 2H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H1 1 N1 CONECT 1H2 1 N2 CONECT 2H2 1 N2 CONECT 3HO* 1 O3* END HET G25 38 HETNAM G25 GUANOSINE-5'-MONOPHOSPHATE FORMUL G25 C10 H14 N5 O8 P1 RESIDUE G26 79 CONECT C 4 C1 S C5 C6 CONECT C1 4 C N C7 H1 CONECT C2 4 N S C3 H2 CONECT C3 4 C2 C4 N2 H3 CONECT C4 3 C3 O1 N3 CONECT C5 4 C 1H5 2H5 3H5 CONECT C6 4 C 1H6 2H6 3H6 CONECT C7 3 C1 O N1 CONECT C8 4 N1 C10 C19 H8 CONECT C9 4 C30 N3 1H9 2H9 CONECT C10 4 C8 O4 1H10 2H10 CONECT C11 3 N2 C12 O2 CONECT C12 4 C11 C14 1H12 2H12 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 1H19 2H19 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 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 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- HETNAM 2 G26 DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID (HYDROXYMETHYL HETNAM 3 G26 -2-PHENYLETHYL)AMIDE FORMUL G26 C32 H38 N4 O4 S1 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 1H3 2H3 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 1H11 2H11 3H11 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 1H81 2H81 CONECT C82 4 C81 1H82 2H82 3H82 CONECT C9 4 N8 C91 1H9 2H9 CONECT C91 4 C9 1H91 2H91 3H91 CONECT N4 3 C4 1HN4 2HN4 CONECT HO1 1 O1A CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H6 1 C6 CONECT 1H81 1 C81 CONECT 2H81 1 C81 CONECT 1H82 1 C82 CONECT 2H82 1 C82 CONECT 3H82 1 C82 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H91 1 C91 CONECT 2H91 1 C91 CONECT 3H91 1 C91 CONECT 1HN4 1 N4 CONECT 2HN4 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 1H6 2H6 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 1H6 1 C6 CONECT 2H6 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 O5 F1 RESIDUE G2H 19 CONECT C1 4 O11 1H1 2H1 C2 CONECT C2 4 C1 H2 O1P C3 CONECT C3 4 C2 1H3 2H3 O31 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 H11 1 O11 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT H3P 1 O3P CONECT H4P 1 O4P CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H31 1 O31 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 O3P 2 P 3HOP CONECT P 4 O3P O5* O1P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* H4* C3* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* H3* O3* CONECT O3* 2 C3* CA* CONECT C2* 4 C3* O2* H2* C1* CONECT O2* 2 C2* 2HO* CONECT C1* 4 O4* C2* H1* N9 CONECT N9 3 C1* C8 C4 CONECT C8 3 N9 H8 N7 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N3 N2 CONECT N2 3 C2 1H2 2H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CA* 4 O3* 1HA* 2HA* CB* CONECT CB* 4 CA* 1HB* 2HB* OC* CONECT OC* 2 CB* CD* CONECT CD* 4 OC* 1HD* 2HD* 3HD* CONECT 2HO* 1 O2* CONECT H2* 1 C2* CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT H3* 1 C3* CONECT H8 1 C8 CONECT 1H2 1 N2 CONECT 2H2 1 N2 CONECT H1 1 N1 CONECT 1HA* 1 CA* CONECT 2HA* 1 CA* CONECT 1HB* 1 CB* CONECT 2HB* 1 CB* CONECT 1HD* 1 CD* CONECT 2HD* 1 CD* CONECT 3HD* 1 CD* END HET G2L 48 HETNAM G2L 3'-O-METHYOXYETHYL-GUANOSINE-5'-MONOPHOSPHATE FORMUL G2L C13 H20 N5 O9 P1 RESIDUE G2P 46 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 1 PG CONECT O3G 1 PG CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B C3A CONECT O1B 1 PB CONECT O2B 1 PB CONECT C3A 4 PB PA 1H3A 2H3A CONECT PA 4 C3A O1A O2A O5* CONECT O1A 1 PA CONECT O2A 1 PA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1H2N 2H2N CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 1H3A 1 C3A CONECT 2H3A 1 C3A CONECT 1H5* 1 C5* CONECT 2H5* 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 H8 1 C8 CONECT H1 1 N1 CONECT 1H2N 1 N2 CONECT 2H2N 1 N2 END HET G2P 46 HETNAM G2P PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER FORMUL G2P C11 H14 N5 O13 P3 RESIDUE G2R 59 CONECT O6 1 C6 CONECT C6 3 O6 C5 N1 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 N2 CONECT N2 3 C2 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N9 C5 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* O2* 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* 1H5* 2H5* CONECT O5* 2 C5* PA CONECT PA 4 O5* O3A O1A O2A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O5X O1B CONECT O2B 1 PB CONECT O1B 2 PB HO1B CONECT O5X 2 PB C5X CONECT C5X 4 O5X C4X 1H5X 2H5X CONECT C4X 4 C5X C3X O4X H4X CONECT O4X 2 C4X C1X CONECT C1X 4 O4X C2X 1H1X 2H1X 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 1HN2 1 N2 CONECT 2HN2 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT HO2A 1 O2A CONECT HO1B 1 O1B CONECT 1H5X 1 C5X CONECT 2H5X 1 C5X CONECT H4X 1 C4X CONECT 1H1X 1 C1X CONECT 2H1X 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- HETNAM 2 G2R 9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL [(2R, HETNAM 3 G2R 3S,4S)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL HETNAM 4 G2R DIHYDROGEN DIPHOSPHATE FORMUL G2R C15 H23 N5 O14 P2 RESIDUE G2S 38 CONECT O3P 2 P 3HOP CONECT P 4 O3P S1P S2P O5* CONECT S1P 1 P CONECT S2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 2HO* 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 1H2 2H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 3HOP 1 O3P CONECT 2HOP 1 S2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H1 1 N1 CONECT 1H2 1 N2 CONECT 2H2 1 N2 CONECT H3T 1 O3* END HET G2S 38 HETNAM G2S GUANOSINE-5'-DITHIOPHOSPHORATE FORMUL G2S C10 H14 N5 O6 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* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* C3M H3* CONECT C2* 4 C3* C1* 1H2* 2H2* 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 1H2N 2H2N CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C3M 4 C3* 1H3M 2H3M 3H3M CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT 1H3M 1 C3M CONECT 2H3M 1 C3M CONECT 3H3M 1 C3M CONECT H8 1 C8 CONECT H1 1 N1 CONECT 1H2N 1 N2 CONECT 2H2N 1 N2 CONECT H2P 1 O2P CONECT H1P 1 O1P 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* 1H5* 2H5* 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* 1H2* 2H2* 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 1H2N 2H2N CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C6M 4 O6 1H6M 2H6M 3H6M CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H1* 1 C1* CONECT HA 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H8 1 C8 CONECT 1H6M 1 C6M CONECT 2H6M 1 C6M CONECT 3H6M 1 C6M CONECT 1H2N 1 N2 CONECT 2H2N 1 N2 CONECT H2P 1 O2P CONECT H1P 1 O1P 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* 1H5* 2H5* 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* 1H2* 2H2* 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 1H2 2H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C8M 4 C8 1H8M 2H8M 3H8M CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H1 1 N1 CONECT 1H2 1 N2 CONECT 2H2 1 N2 CONECT 1H8M 1 C8M CONECT 2H8M 1 C8M CONECT 3H8M 1 C8M CONECT HA 1 O3* CONECT H2P 1 O2P CONECT H1P 1 O1P END HET G33 40 HETNAM G33 8-METHYL-2'-DEOXYGUANOSINE 3'-MONOPHOSPHATE FORMUL G33 C11 H16 N5 O7 P1 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* 1H5* 2H5* 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* 1H2* 2H2* CONECT CM2 4 C1M 1HM2 2HM2 3HM2 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 1H2N 2H2N CONECT C1M 4 CM2 O6 1H1M 2H1M CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H1* 1 C1* CONECT HA 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H8 1 C8 CONECT 1H1M 1 C1M CONECT 2H1M 1 C1M CONECT 1H2N 1 N2 CONECT 2H2N 1 N2 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT H2P 1 O2P CONECT H3P 1 O3P 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 1H1 2H1 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 1H7 2H7 3H7 CONECT C8 4 C6 1H8 2H8 3H8 CONECT C9 4 C5 C18 N3 H9 CONECT C10 3 C11 N3 O2 CONECT C11 4 C10 C12 1H11 2H11 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 1H19 2H19 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 1H34 2H34 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 1H41 2H41 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT 1H19 1 C19 CONECT 2H19 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 1H34 1 C34 CONECT 2H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 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- HETNAM 2 G37 DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID 3-[(1H- HETNAM 3 G37 BENZIMIDAZOL-2-YLMETHYLCARBAMOYL)-1-BENZYL-2- HETNAM 4 G37 HYDROXYPROPYL]-AMIDE FORMUL G37 C42 H47 N7 O5 S1 RESIDUE G38 38 CONECT PA 4 O3P O1A O2A 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* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* N H3* CONECT C2* 4 C3* C1* 1H2* 2H2* 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 3HN CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 1H2N 2H2N CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT N 3 C3* 1HN 2HN CONECT H3P 1 O3P CONECT H2A 1 O2A CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT 1HN 1 N CONECT 2HN 1 N CONECT 3HN 1 N1 CONECT H8 1 C8 CONECT 1H2N 1 N2 CONECT 2H2N 1 N2 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 1H3 2H3 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 1H11 2H11 3H11 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 1H9 2H9 CONECT C81 4 C8 C82 1H81 2H81 CONECT C82 4 C81 1H82 2H82 3H82 CONECT C91 4 C9 1H91 2H91 3H91 CONECT N4 3 C4 1HN4 2HN4 CONECT HO1 1 O1B CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H81 1 C81 CONECT 2H81 1 C81 CONECT 1H82 1 C82 CONECT 2H82 1 C82 CONECT 3H82 1 C82 CONECT 1H91 1 C91 CONECT 2H91 1 C91 CONECT 3H91 1 C91 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 END HET G39 44 HETNAM G39 5-N-ACETYL-3-(1-ETHYLPROPYL)-1-CYCLOHEXENE-1- HETNAM 2 G39 CARBOXYLIC ACID FORMUL G39 C14 H24 N2 O4 RESIDUE G3D 48 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PB 3HOB CONECT PA 4 O3A O1A O2A O5* CONECT O3A 2 PB PA CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN2 2HN2 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 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT *HO2 1 O2* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 3HOB 1 O3B 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 1H1 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O1P 1H3 2H3 CONECT O1P 2 C3 P CONECT O2P 1 P CONECT O3P 2 P 3HOP CONECT O4P 2 P 4HOP CONECT P 4 O1P O2P O3P O4P CONECT 1H1 1 C1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT HO2 1 O2 CONECT 3HOP 1 O3P CONECT 4HOP 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 1H1 2H1 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O1P 1H3 2H3 CONECT O1P 2 C3 P CONECT O2P 1 P CONECT O3P 2 P 3HOP CONECT O4P 2 P 4HOP CONECT P 4 O1P O2P O3P O4P CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT 3HOP 1 O3P CONECT 4HOP 1 O4P END HET G3P 19 HETNAM G3P 3-PHOSPHOGLYCEROL 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* 1H5* 2H5* 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* 1H2* 2H2* 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 1H2N 2H2N CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O8 1 C8 CONECT H3P 1 O3P CONECT H2P 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT HA 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H7 1 N7 CONECT H1 1 N1 CONECT 1H2N 1 N2 CONECT 2H2N 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* 1H5* 2H5* 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 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 1H2N 2H2N CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 1H5* 1 C5* CONECT 2H5* 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 H8 1 C8 CONECT H1 1 N1 CONECT 1H2N 1 N2 CONECT 2H2N 1 N2 CONECT H1P 1 O1P CONECT HS 1 S2P END HET G46 38 HETNAM G46 2'-DEOXY-GUANOSINE-5'-MONOTHIOPHOSPHATE FORMUL G46 C10 H14 N5 O7 P1 S1 RESIDUE G47 43 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* 1H5* 2H5* 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* 1H2* 2H2* 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 1H6A 2H6A CONECT C7A 4 C6A SG 1H7A 2H7A CONECT SG 1 C7A CONECT H1P 1 O1P CONECT H3P 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H1* 1 C1* CONECT HA 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2 1 N2 CONECT 1H6A 1 C6A CONECT 2H6A 1 C6A CONECT 1H7A 1 C7A CONECT 2H7A 1 C7A END HET G47 43 HETNAM G47 N2-ETHANETHIOL-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE FORMUL G47 C12 H17 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* 1H5* 2H5* 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 1H2N 2H2N CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CA* 4 O2* CB* 1HA* 2HA* CONECT CB* 4 CA* OC* 1HB* 2HB* CONECT OC* 2 CB* CD* CONECT CD* 4 OC* 1HD* 2HD* 3HD* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H1* 1 C1* CONECT HA 1 O3* CONECT H2* 1 C2* CONECT 1HA* 1 CA* CONECT 2HA* 1 CA* CONECT H8 1 C8 CONECT H1 1 N1 CONECT 1H2N 1 N2 CONECT 2H2N 1 N2 CONECT 1HB* 1 CB* CONECT 2HB* 1 CB* CONECT 1HD* 1 CD* CONECT 2HD* 1 CD* CONECT 3HD* 1 CD* CONECT H1P 1 O1P CONECT H3P 1 O3P 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* 1H5* 2H5* 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* 1H2* 2H2* 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 1HM2 2HM2 3HM2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H1* 1 C1* CONECT HA 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2 1 N2 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT H2P 1 O2P CONECT H3P 1 O3P 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 1H4 2H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 1H6 2H6 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 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 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 G4P 53 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PB 3HOB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN2 2HN2 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 H2C 1 O2C CONECT H2D 1 O2D CONECT H3D 1 O3D CONECT 2HOB 1 O2B CONECT 3HOB 1 O3B CONECT 2HOA 1 O2A CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT *HO2 1 O2* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H8 1 C8 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 END HET G4P 53 HETNAM G4P GUANOSINE-5',3'-TETRAPHOSPHATE FORMUL G4P C10 H17 N5 O17 P4 RESIDUE G4S 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 1H6 2H6 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 1 S CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO6 1 O6 END HET G4S 27 HETNAM G4S D-GALACTOSE-4-SULFATE GROUP FORMUL G4S C6 H11 O9 S1 RESIDUE G5P 87 CONECT PE 4 O3D O1E O2E AO5* CONECT O1E 2 PE H1E CONECT O2E 1 PE CONECT PD 4 O3G O1D O2D O3D CONECT O1D 2 PD H1D CONECT O2D 1 PD CONECT O3D 2 PE PD CONECT PG 4 O3B O1G O2G O3G CONECT O1G 2 PG H1G CONECT O2G 1 PG CONECT O3G 2 PD PG CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB H1B CONECT O2B 1 PB CONECT O3B 2 PG PB CONECT O3A 2 PB PA CONECT PA 4 O3A O5* O1A O2A CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* C1* O2* 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 C4 C6 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT AO5* 2 PE AC5* CONECT AC5* 4AO5* AC4* 1H1 2H1 CONECT AC4* 4AC5* AO4* AC3* H1 CONECT AO4* 2AC4* AC1* CONECT AC1* 4AO4* AC2* AN9 H2 CONECT AC2* 4AC1* AO2* AC3* H2* CONECT AO2* 2AC2* H3 CONECT AC3* 4AC4* AC2* AO3* H3* CONECT AO3* 2AC3* H4 CONECT AN9 3AC1* AC8 AC4 CONECT AC4 3AN9 AC5 AN3 CONECT AN3 2AC4 AC2 CONECT AC2 3AN3 AN1 H6 CONECT AN1 2AC2 AC6 CONECT AC6 3AN1 AC5 AN6 CONECT AN6 3AC6 1HN6 2HN6 CONECT AC5 3AC4 AC6 AN7 CONECT AN7 2AC5 AC8 CONECT AC8 3AN9 AN7 H5 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H8 1 C8 CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H1A 1 O1A CONECT H1B 1 O1B CONECT H1G 1 O1G CONECT H1D 1 O1D CONECT H1E 1 O1E CONECT 1H1 1AC5* CONECT 2H1 1AC5* CONECT H1 1AC4* CONECT H2 1AC1* CONECT H2* 1AC2* CONECT H3 1AO2* CONECT H3* 1AC3* CONECT H4 1AO3* CONECT H5 1AC8 CONECT H6 1AC2 CONECT 1HN6 1AN6 CONECT 2HN6 1AN6 CONECT H7 1 C3* CONECT H9 1 O3* CONECT H10 1 C2* CONECT H11 1 O2* CONECT HN1 1 N1 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 H1 O5 O1 CONECT O2 2 C2 HO2 CONECT C2 4 C1 O2 C3A HC2 CONECT C3A 4 C2 O3A C4A 3HCA CONECT O3A 2 C3A 3HOA CONECT C4A 4 C3A O4A C5A 4HCA CONECT O4A 2 C4A 4HOA CONECT C5A 4 C4A O5 C6A 5HCA CONECT O5 2 C1 C5A CONECT C6A 4 C5A 1HC6 2HC6 3HC6 CONECT O1 2 C1 HO1 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT 3HCA 1 C3A CONECT 3HOA 1 O3A CONECT 4HCA 1 C4A CONECT 4HOA 1 O4A CONECT HO1 1 O1 CONECT HC2 1 C2 CONECT 5HCA 1 C5A CONECT 1HC6 1 C6A CONECT 2HC6 1 C6A CONECT 3HC6 1 C6A 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 1H6 2H6 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 1H6 1 C6 CONECT 2H6 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 1H6 2H6 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 2HOP CONECT O3P 2 P 3HOP CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO5 1 O5 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P END HET G6Q 29 HETNAM G6Q GLUCOSE-6-PHOSPHATE FORMUL G6Q C6 H13 O9 P1 RESIDUE G6S 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 1H6 2H6 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 1 S CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET G6S 27 HETNAM G6S D-GALACTOSE-6-SULFATE FORMUL G6S C6 H11 O9 S1 RESIDUE G7M 42 CONECT O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 2HO* CONECT C1* 4 O4* C2* N9 H1* CONECT N9 3 C1* C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 3 C8 C5 CN7 CONECT CN7 4 N7 1HN7 2HN7 3HN7 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 1H2 2H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT 1HN7 1 CN7 CONECT 2HN7 1 CN7 CONECT 3HN7 1 CN7 CONECT H1 1 N1 CONECT 1H2 1 N2 CONECT 2H2 1 N2 CONECT H3T 1 O3* END HET G7M 42 HETNAM G7M N7-METHYL-GUANOSINE-5'-MONOPHOSPHATE FORMUL G7M C11 H17 N5 O8 P1 1+ RESIDUE G88 25 CONECT O6 1 C6 CONECT C6 3 O6 O7 C5 CONECT O7 2 C6 H7 CONECT C5 4 C6 1H5C 2H5C C4 CONECT C4 4 C5 1H4C 2H4C C2 CONECT C2 4 C4 H2 C1 C3 CONECT C3 3 C2 O5 O4 CONECT O5 2 C3 H5 CONECT O4 1 C3 CONECT C1 4 C2 1H1C 2H1C P1 CONECT P1 4 C1 O1 O2 O3 CONECT O2 1 P1 CONECT O3 2 P1 H3 CONECT O1 2 P1 H1 CONECT H7 1 O7 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT H2 1 C2 CONECT 1H1C 1 C1 CONECT 2H1C 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 CONECT GA 0 END HET GA 1 HETNAM GA GALLIUM (III) ION FORMUL GA GA1 3+ RESIDUE GA0 51 CONECT N1 31HN1 2HN1 CA1 CONECT CA1 4 N1 1HA1 2HA1 C1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 HN2 CA2 CONECT CA2 4 N2 HA2 C2 CB2 CONECT CB2 4 CA2 1HB2 2HB2 3HB2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CD3 CA3 CONECT CD3 4 N3 1HD3 2HD3 CG3 CONECT CA3 4 N3 CB3 HA3 C3 CONECT CB3 4 CA3 CG3 1HB3 2HB3 CONECT CG3 4 CD3 CB3 1HG3 2HG3 CONECT C3 3 CA3 O3 NN CONECT O3 1 C3 CONECT NN 3 C3 HNN C4 CONECT C4 3NN C13 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C11 C7 CONECT C7 3 C6 C12 C8 CONECT C8 3 C7 H8 C9 CONECT C9 3 C8 H9 C10 CONECT C10 3 C9 H10 C11 CONECT C11 3 C6 C10 H11 CONECT C12 3 C7 C13 H12 CONECT C13 3 C4 C12 H13 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HA1 1 CA1 CONECT 2HA1 1 CA1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT 1HD3 1 CD3 CONECT 2HD3 1 CD3 CONECT 1HG3 1 CG3 CONECT 2HG3 1 CG3 CONECT 1HB3 1 CB3 CONECT 2HB3 1 CB3 CONECT HA3 1 CA3 CONECT HNN 1NN CONECT H13 1 C13 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H5 1 C5 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 3HB2 1 CB2 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* 1H4* 2H4* CONECT O4* 2 C4* *HO4 CONECT C3* 4 O3* C2* 1H3* 2H3* CONECT O3* 2 C3* *HO3 CONECT C2* 4 C4* C3* O1* H2* CONECT O1* 2 C2* C1* CONECT C1* 4 O1* N9 1H1* 2H1* CONECT N9 3 C4 C8 C1* CONECT N3 2 C2 C4 CONECT N2 3 C2 1HN2 2HN2 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 1H4* 1 C4* CONECT 2H4* 1 C4* CONECT *HO4 1 O4* CONECT 1H3* 1 C3* CONECT 2H3* 1 C3* CONECT *HO3 1 O3* CONECT H2* 1 C2* CONECT 1H1* 1 C1* CONECT 2H1* 1 C1* CONECT 1HN2 1 N2 CONECT 2HN2 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 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 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 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C16 H13 CONECT C14 4 C8 C13 1H14 2H14 CONECT C15 4 C8 C16 1H15 2H15 CONECT C16 3 C13 C15 C17 CONECT C17 3 C16 1H17 2H17 CONECT C18 4 C4 1H18 2H18 3H18 CONECT C19 3 C4 O91 O92 CONECT O91 1 C19 CONECT O92 2 C10 C19 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O31 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO7 1 O72 CONECT H9 1 C9 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H17 1 C17 CONECT 2H17 1 C17 END HET GA4 48 HETNAM GA4 GIBBERELLIN A4 FORMUL GA4 C19 H24 O5 RESIDUE GA9 44 CONECT C1 3 O1 O2 C2 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 CL3 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 C12 C11 CONECT C11 3 C2 C6 C10 CONECT C12 4 C10 C13 O1 C19 CONECT C13 3 C12 C18 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 BR1 CONECT C16 3 C15 O3 C17 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 BR2 C22 CONECT C22 3 C21 O4 C23 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 HO3 1 O3 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H20 1 C20 CONECT HO4 1 O4 CONECT H23 1 C23 CONECT H24 1 C24 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- HETNAM 2 GA9 BENZO[DE]ISOCHROMEN-1-ONE FORMUL GA9 C24 H13 O4 BR2 CL1 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 1H6 2H6 CONECT C7 3 O1 C8 C12 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 1H6 1 C6 CONECT 2H6 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 C1 O1' O2' CONECT O1' 1 C1' CONECT O2' 2 C1' 'HO2 CONECT C1 3 C1' C6 C2 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 1HN3 2HN3 CONECT 'HO2 1 O2' CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 END HET GAB 17 HETNAM GAB GABACULINE 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 1H6A 2H6A CONECT C7A 4 C1A C5A 1H7A 2H7A CONECT O2A 2 C2A 2HOA CONECT O3A 2 C3A 3HOA CONECT O4A 2 C4A 4HOA CONECT O6A 2 C6A 6HOA 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 1H6B 2H6B 3H6B CONECT N4B 3 C1A C4B HN4 CONECT O2B 2 C2B 2HOB CONECT O3B 2 C3B 3HOB 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 1H6C 2H6C CONECT O2C 2 C2C 2HOC CONECT O3C 2 C3C 3HOC CONECT O4C 2 C1B C4C CONECT O5C 2 C1C C5C CONECT O6C 2 C6C 6HOC CONECT C1D 4 C2D O5D O1D 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 1H6D 2H6D CONECT O1D 2 C1D 1HOD CONECT O2D 2 C2D 2HOD CONECT O3D 2 C3D 3HOD CONECT O4D 2 C1C C4D CONECT O5D 2 C1D C5D CONECT O6D 2 C6D 6HOD CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT 1H6A 1 C6A CONECT 2H6A 1 C6A CONECT 1H7A 1 C7A CONECT 2H7A 1 C7A CONECT 2HOA 1 O2A CONECT 3HOA 1 O3A CONECT 4HOA 1 O4A CONECT 6HOA 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT 1H6B 1 C6B CONECT 2H6B 1 C6B CONECT 3H6B 1 C6B CONECT HN4 1 N4B CONECT 2HOB 1 O2B CONECT 3HOB 1 O3B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT 1H6C 1 C6C CONECT 2H6C 1 C6C CONECT 2HOC 1 O2C CONECT 3HOC 1 O3C CONECT 6HOC 1 O6C CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT H5D 1 C5D CONECT 1H6D 1 C6D CONECT 2H6D 1 C6D CONECT 1HOD 1 O1D CONECT 2HOD 1 O2D CONECT 3HOD 1 O3D CONECT 6HOD 1 O6D END HET GAC 89 HETNAM GAC DIHYDRO-ACARBOSE FORMUL GAC C25 H45 N1 O18 RESIDUE GAD 19 CONECT C1 4 C2 O5 1H1 2H1 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 O3 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 H6B 1 O6B CONECT H4 1 C4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 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 1H1C 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 1H6C 2H6C CONECT O6 2 C6 H6 CONECT O1 2 C1 H1 CONECT 1H1C 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 1H6C 1 C6 CONECT 2H6C 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 O5 F1 RESIDUE GAG 12 CONECT O20 2 C2 H20 CONECT C2 3 O20 N3 C1 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 H12 1 O12 CONECT H5 1 C5 CONECT H20 1 O20 END HET GAG 12 HETNAM GAG 3-HYDROXYISOXAZOLE-4-CARBOXYLIC ACID FORMUL GAG C4 H3 N1 O4 RESIDUE GAH 116 CONECT C1 4 C6 1H1 2H1 C2 CONECT C6 4 C1 C5 H6 C7 CONECT C7 4 C6 1H7 2H7 N8 CONECT N8 3 C7 HN8 C9 CONECT C9 3 N8 N11 N10 CONECT N11 2 C9 H11 CONECT N10 3 C9 1H10 2H10 CONECT C5 4 C6 C4 1H5 2H5 CONECT C4 4 C5 C3 1H4 2H4 CONECT C3 4 C4 C12 H3 C2 CONECT C12 3 C3 N14 O13 CONECT N14 3 C12 C15 H14 CONECT C15 4 N14 C17 H15 C16 CONECT C17 3 C15 N25 O24 CONECT N25 3 C17 C28 C26 CONECT C28 4 N25 C29 H28 C27 CONECT C29 3 C28 N31 O30 CONECT N31 3 C29 C32 H31 CONECT C32 4 N31 C33 H32 C41 CONECT C41 3 C32 O42 N43 CONECT N43 3 C41 H43 C44 CONECT C44 4 N43 H44 C45 C48 CONECT C48 4 C44 1H48 2H48 C49 CONECT C49 4 C48 1H49 2H49 C50 CONECT C50 4 C49 1H50 2H50 C51 CONECT C51 4 C50 1H51 2H51 N52 CONECT N52 3 C51 H52 C53 CONECT C53 3 N52 N55 N54 CONECT N55 2 C53 H55 CONECT N54 3 C53 1H54 2H54 CONECT C45 3 C44 O46 N47 CONECT N47 3 C45 1H47 2H47 CONECT O46 1 C45 CONECT O42 1 C41 CONECT C33 4 C32 C34 1H33 2H33 CONECT O30 1 C29 CONECT C27 4 C28 C26 1H27 2H27 CONECT C26 4 N25 C27 1H26 2H26 CONECT O24 1 C17 CONECT C16 4 C15 1H16 2H16 C18 CONECT O13 1 C12 CONECT C2 4 C1 C3 1H2 2H2 CONECT C18 4 C16 H18 C23 C19 CONECT C23 4 C18 1H23 2H23 C22 CONECT C22 4 C23 1H22 2H22 C21 CONECT C21 4 C22 1H21 2H21 C20 CONECT C20 4 C21 1H20 2H20 C19 CONECT C19 4 C18 C20 1H19 2H19 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 H40 1 O40 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H35 1 C35 CONECT H36 1 C36 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT H32 1 C32 CONECT H31 1 N31 CONECT H28 1 C28 CONECT H15 1 C15 CONECT H14 1 N14 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT HN8 1 N8 CONECT H11 1 N11 CONECT 1H10 1 N10 CONECT 2H10 1 N10 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H18 1 C18 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H43 1 N43 CONECT H44 1 C44 CONECT 1H47 1 N47 CONECT 2H47 1 N47 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT H52 1 N52 CONECT H55 1 N55 CONECT 1H54 1 N54 CONECT 2H54 1 N54 END HET GAH 116 HETSYN GAH TRANS-4-(GUANIDINOMETHYL)-CYCLOHEXANE-L-YL-D-3- HETSYN 2 GAH CYCLOHEXYLALANYL-L-AZETIDINE-2-YL-D-TYROSINYL-L- HETSYN 3 GAH HOMOARGININAMIDE HETNAM GAH N-{[(2S)-1-(N-{[4-({[AMINO(IMINO)METHYL]AMINO}METHYL) HETNAM 2 GAH CYCLOHEXYL]CARBONYL}-3-CYCLOHEXYL-L-ALANYL)AZETIDIN-2- HETNAM 3 GAH YL]CARBONYL}-L-TYROSYL-N~6~-[AMINO(IMINO)METHYL]-L- HETNAM 4 GAH LYSINAMIDE FORMUL GAH C38 H61 N11 O6 RESIDUE GAI 9 CONECT C 3 N1 N2 N3 CONECT N1 2 C HN1 CONECT N2 3 C 1HN2 2HN2 CONECT N3 3 C 1HN3 2HN3 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1HN3 1 N3 CONECT 2HN3 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- HETSYN 2 GAJ XANTHENE-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 1H6 2H6 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 1H6 1 C6 CONECT 2H6 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 D-GALACTOSE FORMUL GAL C6 H12 O6 RESIDUE GAM 22 CONECT CB2 4 CA 1H2 2H2 3H2 CONECT CB1 4 CG CA 1H1 2H1 CONECT CG 4 CB1 CD 1HG 2HG 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 1HN 2HN CONECT 1H2 1 CB2 CONECT 2H2 1 CB2 CONECT 3H2 1 CB2 CONECT 1H1 1 CB1 CONECT 2H1 1 CB1 CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT HO1 1 OE1 CONECT HOX 1 OXT CONECT 1HN 1 N CONECT 2HN 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 1HN1 2HN1 CONECT C2 4 N1 C3 C4 H2 CONECT C3 4 C2 1H3 2H3 3H3 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 1H8 2H8 3H8 CONECT C9 3 C7 C10 C20 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 C19 H11 CONECT C12 4 C11 C13 1H12 2H12 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 1H19 2H19 CONECT C20 4 C9 C21 1H20 2H20 CONECT C21 4 C20 N22 1H21 2H21 CONECT N22 3 C19 C21 C23 CONECT C23 4 N22 C24 C25 H23 CONECT C24 4 C23 1H24 2H24 3H24 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 1H30 2H30 3H30 CONECT C31 4 C29 1H31 2H31 3H31 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 1H38 2H38 3H38 CONECT C39 4 C37 1H39 2H39 3H39 CONECT C40 3 C35 O36 O41 CONECT O36 1 C40 CONECT O41 2 C40 C42 CONECT C42 4 O41 1H42 2H42 3H42 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT HN7 1 N27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT HN4 1 N34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 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 O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 2HO* 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 1H2 2H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H1 1 N1 CONECT 1H2 1 N2 CONECT 2H2 1 N2 CONECT H3T 1 O3* END HET GAO 38 HETNAM GAO GUANINE ARABINOSE-5'-PHOSPHATE FORMUL GAO C10 H14 N5 O8 P1 RESIDUE GAP 44 CONECT N 4 CA 1H 2H 3H CONECT CA 4 N C 1HA 2HA CONECT C 3 CA O O3A CONECT O 1 C CONECT PA 4 O5* O1A O2A O3A CONECT O1A 1 PA CONECT O2A 1 PA CONECT O3A 2 C PA CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT O5* 2 PA C5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* 3HO* CONECT C2* 4 C3* C1* O2* H2* CONECT O2* 2 C2* 2HO* CONECT C1* 4 O4* C2* N9 H1* CONECT N9 3 C1* C4 C8 CONECT C8 3 N9 H8 N7 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C6 3 C5 N1 N6 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 1H 1 N CONECT 2H 1 N CONECT 3H 1 N CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 3HO* 1 O3* CONECT H2* 1 C2* CONECT 2HO* 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 14 CONECT O5 1 C5 CONECT C5 2 O5 C4 CONECT C4 4 C5 1H4 2H4 C3 CONECT C3 4 C4 1H3 2H3 C2 CONECT C2 4 C3 1H2 2H2 C1 CONECT C1 3 C2 H1 O1 CONECT O1 1 C1 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H1 1 C1 END HET GAQ 14 HETNAM GAQ 5-HYDROXYPENTANAL FORMUL GAQ C5 H7 O2 RESIDUE GAR 31 CONECT C1 4 C2 C5 O6 H1 CONECT O6 2 C1 HO6 CONECT C2 4 C1 C3 O8 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 1H10 2H10 CONECT O12 2 C10 P15 CONECT N19 3 C3 C21 H19 CONECT C21 3 N19 C23 O22 CONECT O22 1 C21 CONECT C23 4 C21 N24 1H23 2H23 CONECT N24 3 C23 1H24 2H24 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 1H10 1 C10 CONECT 2H10 1 C10 CONECT H19 1 N19 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 N24 CONECT 2H24 1 N24 END HET GAR 31 HETNAM GAR GLYCINAMIDE RIBONUCLEOTIDE FORMUL GAR C7 H13 N2 O8 P1 2- RESIDUE GAS 49 CONECT C1 3 C6 C2 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 1H9 2H9 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 C6B C2B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C7B 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 H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT HN7 1 N7 CONECT 1H9 1 C9 CONECT 2H9 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 HETNAM 2 GAS ACID 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 1H6 2H6 CONECT C7 3 O1 C8 C12 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 1HN1 2HN1 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 1H6 1 C6 CONECT 2H6 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 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 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 1HN 2HN CONECT CA 4 N CB HA C CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 3 CG OE2 OE1 CONECT OE2 2 CD HE2 CONECT OE1 1 CD CONECT C 4 CA 1HO 2HO OXT CONECT OXT 2 C HXT CONECT HE2 1 OE2 CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HO 1 C CONECT 2HO 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 GB 8 CONECT P1 3 O1 O2 C1 CONECT O1 2 P1 HO1 CONECT O2 1 P1 CONECT C1 4 P1 1H 2H 3H CONECT HO1 1 O1 CONECT 1H 1 C1 CONECT 2H 1 C1 CONECT 3H 1 C1 END HET GB 8 HETNAM GB METHYLPHOSPHONIC ACID ESTER GROUP FORMUL GB C1 H4 O2 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 1H9 2H9 CONECT O9 2 C9 HO9 CONECT N7 3 C8 C6 HN7 CONECT C6 4 N7 C5 1H6 2H6 CONECT C5 4 C6 N1 C4 H5 CONECT N1 3 C5 C2 HN1 CONECT C2 4 N1 C3 1H2 2H2 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 HO9 1 O9 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H8 1 C8 CONECT HN7 1 N7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET GB1 38 HETNAM GB1 (2R,3R,4S)-2-({[(1R)-2-HYDROXY-1-PHENYLETHYL]AMINO} HETNAM 2 GB1 METHYL)PYRROLIDINE-3,4-DIOL FORMUL GB1 C13 H20 N2 O3 RESIDUE GB2 38 CONECT C8 4 C9 N7 C10 H8 CONECT N7 3 C8 C6 HN7 CONECT C6 4 N7 C5 1H6 2H6 CONECT C5 4 C6 N1 C4 H5 CONECT N1 3 C5 C2 HN1 CONECT C2 4 N1 C3 1H2 2H2 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 1H9 2H9 CONECT O9 2 C9 HO9 CONECT HO9 1 O9 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H8 1 C8 CONECT HN7 1 N7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET GB2 38 HETNAM GB2 (2R,3R,4S)-2-({[(1S)-2-HYDROXY-1-PHENYLETHYL]AMINO} HETNAM 2 GB2 METHYL)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 N7 C9 H8 CONECT C9 4 C8 O9 1H9 2H9 CONECT O9 2 C9 HO9 CONECT N7 3 C8 C6 HN7 CONECT C6 4 N7 C5 1H6 2H6 CONECT C5 4 C6 N1 C4 H5 CONECT N1 3 C5 C2 HN1 CONECT C2 4 N1 C21 C3 H2 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT C21 4 C2 1H21 2H21 3H21 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT HO9 1 O9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 END HET GB3 41 HETNAM GB3 (2R,3R,4S,5R)-2-({[(1R)-2-HYDROXY-1-PHENYLETHYL]AMINO} HETNAM 2 GB3 METHYL)-5-METHYLPYRROLIDINE-3,4-DIOL FORMUL GB3 C14 H22 N2 O3 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 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C1 C5 1H6 2H6 CONECT C7 3 C1 O1 O2 CONECT N3 3 C3 1HN3 2HN3 CONECT O1 1 C7 CONECT O2 2 C7 HO2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1HN3 1 N3 CONECT 2HN3 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 N5 O4 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 1HN1 2HN1 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 1HB1 2HB1 CONECT CG1 4 CB1 CD1 1HG1 2HG1 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 1HB2 2HB2 CONECT SG2 2 CB2 C' CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 1HA3 2HA3 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO3 CONECT C' 4 SG2 C1' 1H' 2H' CONECT C1' 3 C' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' I3' CONECT I3' 1 C3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HA1 1 CA1 CONECT HO1 1 O12 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT HN3 1 N3 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT HO3 1 O32 CONECT 1H' 1 C' CONECT 2H' 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 N3 O6 I1 S1 RESIDUE GBL 12 CONECT CA 4 C CB 1HAC 2HAC CONECT C 3 CA O OD CONECT O 1 C CONECT CB 4 CA CG 1HBC 2HBC CONECT CG 4 CB OD 1HGC 2HGC CONECT OD 2 C CG CONECT 1HAC 1 CA CONECT 2HAC 1 CA CONECT 1HBC 1 CB CONECT 2HBC 1 CB CONECT 1HGC 1 CG CONECT 2HGC 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 1HN1 2HN1 CONECT C2 4 N1 C1R 1H2 2H2 CONECT C3 4 C 1H3 2H3 C1R CONECT C1R 4 C2 C3 C6R C2R CONECT C2R 4 C1R C3R 1H2R 2H2R CONECT C3R 4 C2R C4R 1H3R 2H3R CONECT C4R 4 C3R C5R 1H4R 2H4R CONECT C5R 4 C4R C6R 1H5R 2H5R CONECT C6R 4 C1R C5R 1H6R 2H6R CONECT C 3 C3 OA OB CONECT OA 2 C HOA CONECT OB 1 C CONECT HOA 1 OA CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1H6R 1 C6R CONECT 2H6R 1 C6R CONECT 1H5R 1 C5R CONECT 2H5R 1 C5R CONECT 1H4R 1 C4R CONECT 2H4R 1 C4R CONECT 1H3R 1 C3R CONECT 2H3R 1 C3R CONECT 1H2R 1 C2R CONECT 2H2R 1 C2R 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 1HOT CONECT OT2 1 C CONECT N 3 CA 1NH1 2NH1 CONECT CA 4 C N CB 1HA CONECT CB 4 CA CG 1HB 2HB CONECT CB2 4 SG2 CA2 1HB2 2HB2 CONECT SG2 2 CB2 CD2 CONECT CG 4 CB CD 1HG 2HG CONECT CD 3 CG OE N2 CONECT OE 1 CD CONECT N2 3 CD CA2 1HN2 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 1HA3 2HA3 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 1HO3 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 HM1 1 CM1 CONECT HM2 1 CM2 CONECT HL1 1 CL1 CONECT HL2 1 CL2 CONECT HOF2 1 OF2 CONECT HOZ1 1 OZ1 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 1HN2 1 N2 CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HA 1 CA CONECT 1NH1 1 N CONECT 2NH1 1 N CONECT 1HOT 1 OT1 CONECT 1HO3 1 O32 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT HN3 1 N3 CONECT HD2 1 CD2 CONECT HA2 1 CA2 END HET GBP 54 HETNAM GBP S-(N-HYDROXY-N-BROMOPHENYLCARBAMOYL)GLUTATHIONE FORMUL GBP C17 H23 N4 O8 BR1 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 1HH1 2HH1 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 1HH1 1 NH1 CONECT 2HH1 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 1HN1 2HN1 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 1HB1 2HB1 CONECT CG1 4 CB1 CD1 1HG1 2HG1 CONECT CD1 3 N2 CG1 OE1 CONECT OE1 1 CD1 CONECT CA2 4 C2 N2 CB2 HA2 CONECT CB2 4 CA2 SG2 1HB2 2HB2 CONECT SG2 2 CB2 C10 CONECT CA3 4 C3 N3 1HA3 2HA3 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 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HA1 1 CA1 CONECT H12 1 O12 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT HA2 1 CA2 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 1HA3 1 CA3 CONECT 2HA3 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, HETNAM 2 GBX 8-DIOXO-7,8,9,10-TETRAHYDRO-BENZO[DEF]CHRYSEN-10- HETNAM 3 GBX YLSULFANYL)-ETHYLCARBAMOYL]-BUTYRIC ACID FORMUL GBX C30 H27 N3 O9 S1 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 1H4 2H4 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 HO1 1 O1 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT HOB 1 O6B END HET GC4 22 HETNAM GC4 4-DEOXY-D-GLUCURONIC ACID FORMUL GC4 C6 H10 O6 RESIDUE GC7 34 CONECT N1 3 C1 1HN1 2HN1 CONECT C1 4 N1 C2 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 N8 1H7 2H7 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 NH1 NH2 H9 CONECT NH1 3 C9 1HH1 2HH1 CONECT NH2 3 C9 1HH2 2HH2 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT 1HH1 1 NH1 CONECT 2HH1 1 NH1 CONECT 1HH2 1 NH2 CONECT 2HH2 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 1H2 CONECT C3 3 C2 C4 CP CONECT C4 3 C3 C5 1H4 CONECT C5 3 C4 C6 CQ CONECT C6 3 C1 C5 1H6 CONECT CP 4 C3 1HP 2HP 3HP CONECT CQ 4 C5 1HQ 2HQ 3HQ CONECT CG 4 C1 C7 1HG 2HG CONECT C7 3 CG C12 N8 CONECT C12 3 C7 CF C11 CONECT CF 4 C12 CH CI 1HF CONECT CH 4 CF 1HH 2HH 3HH CONECT CI 4 CF 1HI 2HI 3HI 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 1HN CONECT CA 4 N8 OB 1HA 2HA CONECT OB 2 CA CC CONECT CC 4 OB CD 1HC 2HC CONECT CD 4 CC 1HD 2HD 3HD CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 3HD 1 CD CONECT 1HC 1 CC CONECT 2HC 1 CC CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1H6 1 C6 CONECT 1HQ 1 CQ CONECT 2HQ 1 CQ CONECT 3HQ 1 CQ CONECT 1H4 1 C4 CONECT 1HP 1 CP CONECT 2HP 1 CP CONECT 3HP 1 CP CONECT 1H2 1 C2 CONECT 1HI 1 CI CONECT 2HI 1 CI CONECT 3HI 1 CI CONECT 1HF 1 CF CONECT 1HH 1 CH CONECT 2HH 1 CH CONECT 3HH 1 CH CONECT 1HN 1 N10 END HET GCA 50 HETSYN GCA GCA-186 HETNAM GCA 6-(3',5'-DIMETHYLBENZYL)-1-ETHOXYMETHYL-5- HETNAM 2 GCA ISOPROPYLURACIL 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 HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 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 O11 O21 CA1 CONECT CA1 4 C1 CB1 N1 HA1 CONECT O11 2 C1 HO11 CONECT O21 1 C1 CONECT CB1 4 CA1 CG1 1HB1 2HB1 CONECT N1 3 CA1 1HN1 2HN1 CONECT CG1 4 CB1 CD1 1HG1 2HG1 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 1HB2 2HB2 CONECT SG2 2 CB2 HG2 CONECT N3 3 C2 CA3 H3 CONECT CA3 4 N3 C3 1HA3 2HA3 CONECT C3 3 CA3 O3 N1S CONECT O3 1 C3 CONECT N1S 3 C3 C2S 1HNS CONECT C2S 4 N1S C3S 1H2S 2H2S CONECT C3S 4 C2S C4S 1H3S 2H3S CONECT C4S 4 C3S C5S 1H4S 2H4S CONECT C5S 4 C4S N6S 1H5S 2H5S CONECT C7S 4 N6S C8S 1H7S 2H7S CONECT N6S 3 C5S C7S 6HNS CONECT C8S 4 C7S C9S 1H8S 2H8S CONECT C9S 4 C8S N10S 1H9S 2H9S CONECT N10S 3 C9S C5 H10S CONECT C5 3N10S CA5 O5 CONECT N5 3 CA5 H5 C6 CONECT CA5 4 C5 N5 1HA5 2HA5 CONECT O5 1 C5 CONECT C6 3 N5 CA6 O6 CONECT N6 3 CA6 H6 CD7 CONECT CA6 4 C6 N6 CB6 HA6 CONECT O6 1 C6 CONECT CB6 4 CA6 SG6 1HB6 2HB6 CONECT SG6 2 CB6 HG6 CONECT CD7 3 N6 CG7 OD7 CONECT C7 3 O17 O27 CA7 CONECT CA7 4 C7 CB7 N7 HA7 CONECT O17 2 C7 HO17 CONECT O27 1 C7 CONECT CB7 4 CA7 CG7 1HB7 2HB7 CONECT N7 3 CA7 1HN7 2HN7 CONECT CG7 4 CD7 CB7 1HG7 2HG7 CONECT OD7 1 CD7 CONECT HA1 1 CA1 CONECT HO11 1 O11 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT HG2 1 SG2 CONECT H3 1 N3 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT 1HNS 1 N1S CONECT 1H2S 1 C2S CONECT 2H2S 1 C2S CONECT 1H3S 1 C3S CONECT 2H3S 1 C3S CONECT 1H4S 1 C4S CONECT 2H4S 1 C4S CONECT 1H5S 1 C5S CONECT 2H5S 1 C5S CONECT 6HNS 1 N6S CONECT 1H7S 1 C7S CONECT 2H7S 1 C7S CONECT 1H8S 1 C8S CONECT 2H8S 1 C8S CONECT 1H9S 1 C9S CONECT 2H9S 1 C9S CONECT H10S 1N10S CONECT H5 1 N5 CONECT 1HA5 1 CA5 CONECT 2HA5 1 CA5 CONECT H6 1 N6 CONECT HA6 1 CA6 CONECT 1HB6 1 CB6 CONECT 2HB6 1 CB6 CONECT HG6 1 SG6 CONECT HA7 1 CA7 CONECT HO17 1 O17 CONECT 1HB7 1 CB7 CONECT 2HB7 1 CB7 CONECT 1HN7 1 N7 CONECT 2HN7 1 N7 CONECT 1HG7 1 CG7 CONECT 2HG7 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 H9 C7 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 H15 C14 CONECT C10 4 C3 C9 H14 C11 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 H22 H23 C24 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 H1 1 O CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C2 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 C CONECT H13 1 O1 CONECT H14 1 C10 CONECT H15 1 C9 CONECT H16 1 C8 CONECT H17 1 C7 CONECT H18 1 C7 CONECT H19 1 C19 CONECT H20 1 C19 CONECT H21 1 C19 CONECT H22 1 CA CONECT H23 1 CA CONECT H24 1 N CONECT H25 1 C21 CONECT H26 1 C21 CONECT H27 1 C20 CONECT H28 1 C20 CONECT H29 1 C18 CONECT H30 1 C17 CONECT H31 1 C16 CONECT H32 1 C16 CONECT H33 1 C15 CONECT H34 1 C15 CONECT H35 1 C14 CONECT H36 1 C23 CONECT H37 1 C23 CONECT H38 1 C23 CONECT H39 1 O3 CONECT H40 1 C12 CONECT H41 1 C11 CONECT H42 1 C11 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 2HOP CONECT O5* 2 P C5* CONECT N1 3 C6 C2 C1* CONECT C6 3 N1 H6 C5 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 H4 C14 CONECT C5 3 C6 C4 O8 CONECT O8 2 C5 C9 CONECT C9 3 O8 C10 C14 CONECT C10 3 C9 H10 C11 CONECT C11 3 C10 H11 C12 CONECT C12 3 C11 H12 C13 CONECT C13 3 C12 C14 O15 CONECT C14 3 N4 C9 C13 CONECT O15 2 C13 C16 CONECT C16 4 O15 1H16 2H16 C17 CONECT C17 4 C16 1H17 2H17 N18 CONECT N18 3 C17 H18 C19 CONECT C19 3 N18 N20 N21 CONECT N20 3 C19 1H20 2H20 CONECT N21 3 C19 1H21 2H21 CONECT C2* 41H2* 2H2* C1* C3* CONECT C5* 4 O5* 1H5* 2H5* C4* CONECT C4* 4 C5* H4* O4* C3* CONECT O4* 2 C4* C1* CONECT C1* 4 N1 C2* O4* H1* CONECT C3* 4 C2* C4* H3* O3* CONECT O3* 2 C3* H3T CONECT O3P 2 P 3HOP CONECT H6 1 C6 CONECT H4 1 N4 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H18 1 N18 CONECT 1H20 1 N20 CONECT 2H20 1 N20 CONECT 1H21 1 N21 CONECT 2H21 1 N21 CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H3* 1 C3* CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT H3T 1 O3* 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]- HETNAM 3 GCK BENZOOXAZIN-2-ONE]-5'-ESTER FORMUL GCK C18 H24 N6 O9 P1 1+ RESIDUE GCL 46 CONECT C1 4 C2 C1' 1H1 2H1 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 1H5 2H5 CONECT C6 4 C5 C7 C8 H6 CONECT C7 4 C6 1H7 2H7 3H7 CONECT C8 4 C6 1H8 2H8 3H8 CONECT C1' 4 C1 C2' C6' H1' CONECT C2' 4 C1' C3' 1H2' 2H2' CONECT C3' 4 C2' C4' 1H3' 2H3' CONECT C4' 4 C3' C5' 1H4' 2H4' CONECT C5' 4 C4' C6' 1H5' 2H5' CONECT C6' 4 C1' C5' 1H6' 2H6' CONECT N2 3 C2 1HN2 2HN2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H4' 1 C4' CONECT 2H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 1HN2 1 N2 CONECT 2HN2 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 11 CONECT N 3 CA 1HN 2HN CONECT CA 4 N C 1HA 2HA CONECT C 3 CA CM O CONECT O 1 C CONECT CM 3 C 1HM 2HM CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1HM 1 CM CONECT 2HM 1 CM END HET GCM 11 HETNAM GCM GLYCYLMETHYLENE GROUP FORMUL GCM C3 H6 N1 O1 RESIDUE GCN 24 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 1H6 2H6 CONECT N2 3 C2 1HN2 2HN2 CONECT O1 2 C1 HO1 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 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 1H6 2H6 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 1H6 1 C6 CONECT 2H6 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 2HOG CONECT O3G 2 PG 3HOG CONECT C3B 4 PG PB 1H3B 2H3B CONECT PB 4 C3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN1 1 N1 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 2H5* 1 C5* CONECT 1H5* 1 C5* CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 1H3B 1 C3B CONECT 2H3B 1 C3B CONECT 2HOG 1 O2G CONECT 3HOG 1 O3G 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 O3A O1B O2B CONECT O1B 2 PB H1B CONECT O2B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O5* O1A O2A CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT C3* 4 C4* O3* C2* H3* CONECT O3* 2 C3* H1 CONECT C2* 4 C3* C1* F1 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 1HN4 2HN4 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT F2 1 C2* CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H1A 1 O1A CONECT H3B 1 O3B CONECT H1B 1 O1B CONECT H3* 1 C3* CONECT H1 1 O3* END HET GCQ 39 HETSYN GCQ ((2R,3R,5R)-5-(4-AMINO-2-OXOPYRIMIDIN-1(2H)-YL)-4,4- HETSYN 2 GCQ DIFLUORO-3-HYDROXYTETRAHYDROFURAN-2-YL)METHYL HETSYN 3 GCQ TRIHYDROGEN DIPHOSPHATE HETNAM GCQ GEMCITABINE DIPHOSPHATE FORMUL GCQ C9 H13 N3 O10 F2 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 1H14 2H14 CONECT C16 4 C7 C24 N4 H16 CONECT C17 4 C8 N9 1H17 2H17 CONECT C18 4 C10 C25 1H18 2H18 CONECT C21 4 C13 C27 1H21 2H21 CONECT C24 4 C16 C29 1H24 2H24 CONECT C25 4 C18 C30 1H25 2H25 CONECT C27 4 C21 C32 1H27 2H27 CONECT C29 4 C24 C34 1H29 2H29 CONECT C30 4 C25 N5 1H30 2H30 CONECT C32 4 C27 N6 1H32 2H32 CONECT C34 4 C29 N8 1H34 2H34 CONECT C35 4 C6 1H35 2H35 3H35 CONECT C36 4 C3 1H36 2H36 3H36 CONECT C37 4 C9 1H37 2H37 3H37 CONECT C38 4 C11 O18 1H38 2H38 CONECT GA 6 O3 O6 O8 O10 O11 O14 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 2GA N5 CONECT O11 2GA N6 CONECT O14 2GA N8 CONECT O17 1 C8 CONECT O18 2 C38 H18 CONECT H10 1 C10 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H13 1 C13 CONECT H16 1 C16 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H11 1 C11 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT H18 1 O18 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT HN7 1 N7 CONECT HN9 1 N9 END HET GCR 95 HETNAM GCR GALLICHROME FORMUL GCR C28 H44 N9 O13 GA1 RESIDUE GCS 25 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 1H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 1H6 2H6 CONECT N2 3 C2 1HN2 2HN2 CONECT O1 2 C1 HO1 CONECT O3 2 C3 2H3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1H3 1 C3 CONECT 2H3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 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 1HC1 2HC1 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 1HC4 2HC4 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 HO3 1 O3 CONECT HO2 1 O2 CONECT HO6 1 O6B CONECT HC5 1 C5 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 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 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 HOB 1 O6B END HET GCU 23 HETNAM GCU D-GLUCURONIC ACID FORMUL GCU C6 H10 O7 RESIDUE GCV 26 CONECT C7 4 O4 1H7 2H7 3H7 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 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 H5 1 C5 CONECT HOB 1 O6B CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 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 1H7 2H7 3H7 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 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 H5 1 C5 CONECT HOB 1 O6B CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 END HET GCW 26 HETNAM GCW 4-O-METHYL-BETA-D-GLUCURONIC ACID FORMUL GCW C7 H12 O7 RESIDUE GD 1 CONECT GD 0 END HET GD 1 HETNAM GD GADOLINIUM ATOM FORMUL GD GD1 RESIDUE GD3 1 CONECT GD 0 END HET GD3 1 HETNAM GD3 GADOLINIUM ION FORMUL GD3 GD1 3+ RESIDUE GDA 25 CONECT C1 4 C2 O5 HA_1 O1 CONECT C2 4 C1 O2 C3 HA CONECT C3 4 C2 O3 C4 HB CONECT C4 4 C3 N4 C5 HC CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 1H6C 2H6C CONECT N4 3 C4 1H4N 2H4N 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 C2 CONECT H2 1 O2 CONECT HB 1 C3 CONECT H3 1 O3 CONECT HC 1 C4 CONECT 1H4N 1 N4 CONECT 2H4N 1 N4 CONECT H5 1 C5 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT H6 1 O6 CONECT H1 1 O1 CONECT HA_1 1 C1 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 1HN1 2HN1 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 1HB1 2HB1 CONECT CG1 4 CB1 CD1 1HG1 2HG1 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 1HB2 2HB2 CONECT SG2 2 CB2 C1' CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 1HA3 2HA3 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 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HA1 1 CA1 CONECT HO2 1 O12 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT HN3 1 N3 CONECT 1HA3 1 CA3 CONECT 2HA3 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* 1H5* 2H5* 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 1H2N 2H2N 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 1H6A 2H6A 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 AO1P AO2P CONECT AO1P 2 P1 H1PA CONECT AO2P 1 P1 CONECT 1H5* 1 C5* CONECT 2H5* 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 H8 1 C8 CONECT H1 1 N1 CONECT 1H2N 1 N2 CONECT 2H2N 1 N2 CONECT HC 1 C1 CONECT H2A 1 C2A CONECT H3 1 C3 CONECT H2 1 O2 CONECT H4A 1 C4A CONECT HD 1 O3 CONECT H5A 1 C5A CONECT H4 1 O4 CONECT 1H6A 1 C6A CONECT 2H6A 1 C6A CONECT H6A 1 O6A CONECT H3P 1 O3P CONECT H1PA 1AO1P 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 2H2N 1H2N 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* 2H5* 1H5* 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 2H61 1H61 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 HO2A 1 O2A CONECT HO2B 1 O2B CONECT 1H2N 1 N2 CONECT 2H2N 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H11 1 C11 CONECT H21 1 C21 CONECT H51 1 C51 CONECT 1H61 1 C61 CONECT 2H61 1 C61 CONECT H41 1 C41 CONECT H6A 1 O6A CONECT HC 1 O21 CONECT H31 1 C31 CONECT HD 1 O31 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 O1 C2 O5 CONECT C2 4 C1 N1 C3 H2 CONECT C3 4 C2 O3 C4 H3 CONECT C4 4 C3 O4 H4 C5 CONECT C5 4 C4 O5 C6 H5 CONECT C6 4 C5 O6 1H6C 2H6C CONECT C7 3 C8 O7 N1 CONECT C8 4 C7 1H8C 2H8C 3H8C 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 H5 1 C5 CONECT H4 1 C4 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT H2 1 C2 CONECT HB 1 N1 CONECT H3 1 C3 CONECT HC 1 O3 CONECT HD 1 O4 CONECT H6 1 O6 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 3H8C 1 C8 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 1HN2 2HN2 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 1H13 2H13 CONECT C14 4 C13 C15 C28 H14 CONECT C15 4 C14 C16 1H15 2H15 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 1H22 2H22 3H22 CONECT C23 4 O2 1H23 2H23 3H23 CONECT C24 3 O3 O4 N2 CONECT C25 4 C8 1H25 2H25 3H25 CONECT C26 4 C10 1H26 2H26 3H26 CONECT C27 4 O6 1H27 2H27 3H27 CONECT C28 4 C14 1H28 2H28 3H28 CONECT C29 4 O7 1H29 2H29 3H29 CONECT HO5 1 O5 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 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 1H13 1 C13 CONECT 2H13 1 C13 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H19 1 C19 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 END HET GDM 80 HETNAM GDM GELDANAMYCIN FORMUL GDM C29 H40 N2 O9 RESIDUE GDN 51 CONECT N1 3 CA1 1HN 2HN 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 1HB1 2HB1 CONECT CG1 4 CB1 CD1 1HG1 2HG1 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 1HB2 2HB2 CONECT SG2 2 CB2 C1' CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 1HA3 2HA3 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 1HN 1 N1 CONECT 2HN 1 N1 CONECT HA1 1 CA1 CONECT H12 1 O12 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT HN3 1 N3 CONECT 1HA3 1 CA3 CONECT 2HA3 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 2HOB CONECT O3B 2 PB 3HOB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOB 1 O2B CONECT 3HOB 1 O3B CONECT 2HOA 1 O2A 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H8 1 C8 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 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 2HOB CONECT O3B 2 PB C1' CONECT PA 4 O3A O1A O2A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN2 2HN2 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 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' 1HC6 2HC6 3HC6 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN1 1 N1 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT HC1' 1 C1' CONECT HC2' 1 C2' CONECT HO2' 1 O2' CONECT HC3' 1 C3' CONECT HO3' 1 O3' CONECT HO4' 1 O4' CONECT HC4' 1 C4' CONECT 1HC6 1 C6' CONECT 2HC6 1 C6' CONECT 3HC6 1 C6' CONECT HC5' 1 C5' END HET GDR 63 HETNAM GDR GUANOSINE-5'-DIPHOSPHATE-RHAMNOSE FORMUL GDR C16 H25 N5 O15 P2 RESIDUE GDS 72 CONECT N1 3 CA1 1HN1 2HN1 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 1HB1 2HB1 CONECT CG1 4 CB1 CD1 1HG1 2HG1 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 1HB2 2HB2 CONECT SG2 2 CB2 SG5 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 1HA3 2HA3 CONECT C3 3 CA3 OE3 OE4 CONECT OE3 1 C3 CONECT OE4 2 C3 HO4 CONECT N4 3 CA4 HN4 C5 CONECT CA4 4 N4 C4 1HA4 2HA4 CONECT C4 3 CA4 OE5 OE6 CONECT OE5 1 C4 CONECT OE6 2 C4 HO6 CONECT C5 3 N4 CA5 O5 CONECT O5 1 C5 CONECT CA5 4 C5 N5 CB5 HA5 CONECT N5 3 CA5 CD6 HN5 CONECT CB5 4 CA5 SG5 1HB5 2HB5 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 1HN6 2HN6 CONECT CB6 4 CA6 CG6 1HB6 2HB6 CONECT CG6 4 CB6 CD6 1HG6 2HG6 CONECT CD6 3 N5 CG6 O6 CONECT O6 1 CD6 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HO2 1 OE2 CONECT HA1 1 CA1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT HN3 1 N3 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT HO4 1 OE4 CONECT HN4 1 N4 CONECT 1HA4 1 CA4 CONECT 2HA4 1 CA4 CONECT HO6 1 OE6 CONECT HA5 1 CA5 CONECT HN5 1 N5 CONECT 1HB5 1 CB5 CONECT 2HB5 1 CB5 CONECT HO8 1 OE8 CONECT HA6 1 CA6 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT 1HB6 1 CB6 CONECT 2HB6 1 CB6 CONECT 1HG6 1 CG6 CONECT 2HG6 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 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* O2* 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* 1H5* 2H5* CONECT O5* 2 C5* PA CONECT PA 4 O5* O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB 2HOB 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' 1H6' 2H6' 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 H1* 1 C1* CONECT H2* 1 C2* CONECT *HO2 1 O2* CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 'HO2 1 O2' CONECT 'HO3 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 1H12 2H12 3H12 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 1H6C 2H6C 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 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 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 1H6C 1 C6 CONECT 2H6C 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- HETNAM 2 GDV (HYDROXYMETHYL)-N-PHENYL-1,5,6,7,8,8A- HETNAM 3 GDV HEXAHYDROIMIDAZO[1,2-A]PYRIDINE-2-CARBOXAMIDE FORMUL GDV C17 H21 N4 O5 RESIDUE GDX 63 CONECT N2 3 C2 1HN2 2HN2 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 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* 2H5* 1H5* CONECT O5* 2 C5* PA CONECT PA 4 O5* O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O3B O1B CONECT O2B 2 PB 2HOB 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 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN1 1 N1 CONECT H8 1 C8 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 2H5* 1 C5* CONECT 1H5* 1 C5* CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT HC1' 1 C1' CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT HC5' 1 C5' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT HO4' 1 O4' CONECT HO6B 1 O6B END HET GDX 63 HETNAM GDX GUANOSINE 5'-(TRIHYDROGEN DIPHOSPHATE), P'-D- HETNAM 2 GDX MANNOPYRANOSYL 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 1HN2 2HN2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C5 C3 1H4 2H4 CONECT C6 4 C5 N1 1H6 2H6 CONECT N1 3 C6 1HN1 2HN1 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HO1 1 O1 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 1H 2H CONECT C1 4 C N1 C2 H1 CONECT N1 3 C1 1HN1 2HN1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 O32 C4 H3 CONECT O32 2 C3 HOW CONECT C4 4 C5 C3 1H4 2H4 CONECT N6 3 C5 1HN6 2HN6 CONECT H5 1 C5 CONECT 1H 1 C CONECT 2H 1 C CONECT H1 1 C1 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT HOW 1 O32 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1HN6 1 N6 CONECT 2HN6 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 1H 2H 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 1H31 2H31 3H31 CONECT C41 4 C1 1H41 2H41 3H41 CONECT 1H 1 C CONECT 2H 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 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 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 1HN1 2HN1 CONECT C2 3 N1 O3 C4 CONECT O3 1 C2 CONECT C4 4 C2 C5 N8 1HC4 CONECT C5 4 C4 C6 1HC5 2HC5 CONECT C6 4 C5 C7 1HC6 2HC6 CONECT C7 4 C6 N8 1HC7 2HC7 CONECT N8 3 C4 C7 C9 CONECT C9 3 N8 O10 C11 CONECT O10 1 C9 CONECT C11 4 C9 C12 N15 1H11 CONECT C12 4 C11 O13 1H12 2H12 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 1H17 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 1H22 CONECT C23 3 C22 C24 1H23 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 1H28 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 1H33 CONECT S34 2 C33 C35 CONECT C35 3 S34 N36 C37 CONECT N36 2 C32 C35 CONECT C37 4 C35 C38 N46 1H37 CONECT C38 4 C37 O39 C40 1H38 CONECT O39 2 C38 HO39 CONECT C40 3 C38 C41 C45 CONECT C41 3 C40 C42 1H41 CONECT C42 3 C41 C43 1H42 CONECT C43 3 C42 C44 1H43 CONECT C44 3 C43 C45 1H44 CONECT C45 3 C40 C44 1H45 CONECT N46 3 C37 C47 H46 CONECT C47 3 N46 O48 C49 CONECT O48 1 C47 CONECT C49 4 C47 N50 1H49 2H49 CONECT N50 3 C49 C51 1H50 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 1H58 2H58 CONECT O59 2 C58 C60 CONECT C60 4 O59 1H60 2H60 3H60 CONECT C61 4 C56 C62 N65 1H61 CONECT C62 4 C61 C63 C64 1H62 CONECT C63 4 C62 1H63 2H63 3H63 CONECT C64 4 C62 1H64 2H64 3H64 CONECT N65 3 C61 C66 1H65 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 1H73 2H73 3H73 CONECT C74 4 C71 C75 N80 1H74 CONECT C75 4 C74 C76 1H75 2H75 CONECT C76 3 C75 O77 N78 CONECT O77 1 C76 CONECT N78 3 C76 C79 1H78 CONECT C79 4 N78 1H79 2H79 3H79 CONECT N80 3 C74 C81 1H80 CONECT C81 3 N80 O82 C83 CONECT O82 1 C81 CONECT C83 3 C81 C84 N87 CONECT C84 3 C83 S85 1H84 CONECT S85 2 C84 C86 CONECT C86 3 C24 S85 N87 CONECT N87 2 C83 C86 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HC4 1 C4 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 1H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H17 1 C17 CONECT 1H22 1 C22 CONECT 1H23 1 C23 CONECT 1H84 1 C84 CONECT 1H80 1 N80 CONECT 1H74 1 C74 CONECT 1H75 1 C75 CONECT 2H75 1 C75 CONECT 1H78 1 N78 CONECT 1H79 1 C79 CONECT 2H79 1 C79 CONECT 3H79 1 C79 CONECT 1H73 1 C73 CONECT 2H73 1 C73 CONECT 3H73 1 C73 CONECT 1H65 1 N65 CONECT 1H61 1 C61 CONECT 1H62 1 C62 CONECT 1H63 1 C63 CONECT 2H63 1 C63 CONECT 3H63 1 C63 CONECT 1H64 1 C64 CONECT 2H64 1 C64 CONECT 3H64 1 C64 CONECT 1H58 1 C58 CONECT 2H58 1 C58 CONECT 1H60 1 C60 CONECT 2H60 1 C60 CONECT 3H60 1 C60 CONECT 1H50 1 N50 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 1H37 1 C37 CONECT 1H38 1 C38 CONECT HO39 1 O39 CONECT 1H41 1 C41 CONECT 1H42 1 C42 CONECT 1H43 1 C43 CONECT 1H44 1 C44 CONECT 1H45 1 C45 CONECT H46 1 N46 CONECT 1H33 1 C33 CONECT 1H28 1 C28 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 1H1C 2H1C CONECT C2 4 C1 C3 1H2C 2H2C CONECT C3 3 C2 C4 N3 CONECT C4 3 C3 C5 H4 CONECT C5 4 C4 1H5C 2H5C 3H5C CONECT N3 3 C3 1H3N 2H3N CONECT H2' 1 O2' CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT H4 1 C4 CONECT 1H3N 1 N3 CONECT 2H3N 1 N3 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT 3H5C 1 C5 END HET GEG 20 HETNAM GEG (4E)-4-AMINOHEX-4-ENOIC ACID FORMUL GEG C6 H11 N1 O2 RESIDUE GEL 76 CONECT C1 4 C2 O1 1H1 2H1 CONECT O1 2 C1 C11 CONECT C11 4 O1 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 P2 CONECT P2 4 O2 C22 O1P O2P CONECT O1P 1 P2 CONECT O2P 2 P2 2HOP CONECT C22 4 P2 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 4 C27 1H28 2H28 3H28 CONECT C3 4 C2 O3 1H3 2H3 CONECT O3 2 C3 P3 CONECT P3 4 O3 O3P O4P O5P CONECT O3P 1 P3 CONECT O4P 2 P3 4HOP CONECT O5P 2 P3 C31 CONECT C31 4 O5P C32 1H31 2H31 CONECT C32 4 C31 N3 1H32 2H32 CONECT N3 3 C32 1HN3 2HN3 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H2 1 C2 CONECT 2HOP 1 O2P CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 4HOP 1 O4P CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 END HET GEL 76 HETNAM GEL 1-O-OCTYL-2-HEPTYLPHOSPHONYL-SN-GLYCERO-3- HETNAM 2 GEL PHOSPHOETHANOLAMINE FORMUL GEL C20 H45 N1 O8 P2 RESIDUE GEM 28 CONECT C8 4 S7 C9 C10 8HC CONECT S7 2 C8 C6 CONECT C6 4 S7 C5 1HC6 2HC6 CONECT C5 4 C6 N3 1HC5 2HC5 CONECT N3 3 C5 C1 3HN CONECT C1 3 N3 N4 N2 CONECT N4 3 C1 1HN4 2HN4 CONECT N2 2 C1 1HN2 CONECT C9 3 C8 O14 O15 CONECT O14 2 C9 1HO4 CONECT O15 1 C9 CONECT C10 4 C8 C11 1H10 2H10 CONECT C11 3 C10 O12 O13 CONECT O12 1 C11 CONECT O13 2 C11 1HO3 CONECT 8HC 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 1HN2 1 N2 CONECT 3HN 1 N3 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT 1HO4 1 O14 CONECT 1HO3 1 O13 END HET GEM 28 HETSYN GEM 2-GUANIDINOETHYLTHIO)SUCCINIC ACID; GUANIDINOETHYL HETSYN 2 GEM MERCAPTOSUCCINIC 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- HETSYN 2 GEN ONE; 4',5,7-TRIHYDROXYISOFLAVONE; PRUNETOL; GENISTEOL HETNAM GEN GENISTEIN FORMUL GEN C15 H10 O5 RESIDUE GEO 29 CONECT O5' 2 H5' C5' CONECT C5' 4 O5' 1H5' 2H5' C4' CONECT C4' 4 C5' H4' O4' C3' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' H1' N1 C2' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 H6 C5 CONECT C5 3 C6 H5 C4 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 1HN4 2HN4 CONECT C2' 4 C1' F1 F2 C3' CONECT F1 1 C2' CONECT F2 1 C2' CONECT C3' 4 C4' C2' H3' O3' CONECT O3' 2 C3' H1 CONECT H5' 1 O5' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT 1HN4 1 N4 CONECT 2HN4 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 N3 O4 F2 RESIDUE GEP 53 CONECT N1 4 C2 C6 C7 C8 CONECT C2 4 N1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 N1 C5 1H6 2H6 CONECT C7 4 N1 1H7 2H7 3H7 CONECT C8 4 N1 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 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 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 3 C21 O23 O24 CONECT O23 2 C22 HO3 CONECT O24 1 C22 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN6 1 N16 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 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 C6A H1A C2A CONECT C2A 3 C1A C3A C1B CONECT C3A 3 C2A H3A C4A CONECT C4A 3 C3A H4A C5A CONECT C5A 3 C4A N9A C6A 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 C6C C2C CONECT C2C 4 N1C C3C 1H2C 2H2C CONECT C3C 4 C2C N4C 1H3C 2H3C CONECT N4C 3 C3C C5C C1D CONECT C5C 4 N4C C6C 1H5C 2H5C CONECT C6C 4 N1C C5C 1H6C 2H6C CONECT C1D 4 N4C H1D C1F C1E 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 H2F C3F CONECT C3F 3 C2F H3F C4F CONECT C4F 3 C3F H4F C5F CONECT C5F 3 C4F H5F C6F CONECT C6F 3 C6E C1F C5F CONECT H9A 1 N9A CONECT H8A 1 C8A CONECT H7A 1 C7A CONECT H1A 1 C1A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT 1H6C 1 C6C CONECT 2H6C 1 C6C CONECT 1H5C 1 C5C CONECT 2H5C 1 C5C CONECT 1H3C 1 C3C CONECT 2H3C 1 C3C CONECT 1H2C 1 C2C CONECT 2H2C 1 C2C CONECT H1D 1 C1D CONECT H2F 1 C2F CONECT H3F 1 C3F CONECT H4F 1 C4F CONECT H5F 1 C5F CONECT H5E 1 C5E CONECT H4E 1 C4E CONECT H3E 1 C3E CONECT H2E 1 C2E END HET GEQ 53 HETSYN GEQ GENZ-10850 HETNAM GEQ 5-{[4-(9H-FLUOREN-9-YL)PIPERAZIN-1-YL]CARBONYL}-1H- HETNAM 2 GEQ INDOLE FORMUL GEQ C26 H23 N3 O1 RESIDUE GER 54 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 3 C1 C3 1H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 1H4 2H4 3H4 CONECT C5 4 C3 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 3 C6 C8 1H7 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 1H9 2H9 3H9 CONECT C10 4 C8 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 3 C11 C13 1H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C13 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 3 C16 C18 1H17 CONECT C18 3 C17 C19 C20 CONECT C19 4 C18 1H19 2H19 3H19 CONECT C20 4 C18 1H20 2H20 3H20 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 END HET GER 54 HETNAM GER (6E,10E,14E)-2,6,10,14-TETRAMETHYLHEXADECA-2,6,10,14- HETNAM 2 GER TETRAENE FORMUL GER C20 H34 RESIDUE GET 74 CONECT C11 4 O11 C21 O51 1H11 CONECT O11 2 C11 C42 CONECT C21 4 C11 N21 C31 H21 CONECT N21 3 C21 1H21 2H21 CONECT C31 4 C21 O31 C41 1H31 CONECT O31 2 C31 H31 CONECT C41 4 C31 O41 C51 1H41 CONECT O41 2 C41 H41 CONECT C51 4 C41 O51 C61 1H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 O61 C71 1H61 CONECT O61 2 C61 H61 CONECT C71 4 C61 1H71 2H71 3H71 CONECT C12 4 N12 C22 C62 H12 CONECT N12 3 C12 1H12 2H12 CONECT C22 4 C12 C32 1H22 2H22 CONECT C32 4 C22 N32 C42 H32 CONECT N32 3 C32 1H32 2H32 CONECT C42 4 O11 C32 C52 1H42 CONECT C52 4 C42 O52 C62 1H52 CONECT O52 2 C52 H52 CONECT C62 4 C12 C52 O62 1H62 CONECT O62 2 C62 C13 CONECT C13 4 O62 C23 O53 1H13 CONECT C23 4 C13 O23 C33 1H23 CONECT O23 2 C23 H23 CONECT C33 4 C23 N33 C43 1H33 CONECT N33 3 C33 C93 H33 CONECT C93 4 N33 1H93 2H93 3H93 CONECT C43 4 C33 O43 C83 C53 CONECT O43 2 C43 H43 CONECT C83 4 C43 1H83 2H83 3H83 CONECT C53 4 C43 O53 1H53 2H53 CONECT O53 2 C13 C53 CONECT 1H93 1 C93 CONECT 2H93 1 C93 CONECT 3H93 1 C93 CONECT H33 1 N33 CONECT 1H33 1 C33 CONECT 1H23 1 C23 CONECT H23 1 O23 CONECT 1H13 1 C13 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 1H83 1 C83 CONECT 2H83 1 C83 CONECT 3H83 1 C83 CONECT H43 1 O43 CONECT 1H62 1 C62 CONECT H12 1 C12 CONECT 1H12 1 N12 CONECT 2H12 1 N12 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H32 1 C32 CONECT 1H32 1 N32 CONECT 2H32 1 N32 CONECT 1H42 1 C42 CONECT 1H52 1 C52 CONECT H52 1 O52 CONECT 1H11 1 C11 CONECT 1H51 1 C51 CONECT 1H61 1 C61 CONECT H61 1 O61 CONECT 1H71 1 C71 CONECT 2H71 1 C71 CONECT 3H71 1 C71 CONECT H21 1 C21 CONECT 1H21 1 N21 CONECT 2H21 1 N21 CONECT 1H31 1 C31 CONECT H31 1 O31 CONECT 1H41 1 C41 CONECT H41 1 O41 END HET GET 74 HETSYN GET G418 HETNAM GET GENETICIN FORMUL GET C20 H40 N4 O10 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 1H6 2H6 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 2HOP CONECT O3P 2 P 3HOP CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P END HET GFP 28 HETNAM GFP 2-DEOXY-2-FLUORO-ALPHA-D-GLUCOSE-1-PHOSPHATE FORMUL GFP C6 H12 O8 F1 P1 RESIDUE GGA 70 CONECT C1 3 C6 O2 O4 CONECT O2 1 C1 CONECT O4 2 C1 HO4 CONECT C6 4 C1 N8 C10 H6 CONECT N8 3 C6 1HN8 2HN8 CONECT C10 4 C6 C12 1H10 2H10 CONECT C12 4 C10 C14 1H12 2H12 CONECT C14 3 C12 N18 O16 CONECT O16 1 C14 CONECT N18 3 C14 C20 HN18 CONECT C20 4 N18 C24 C22 H20 CONECT C22 4 C20 1H22 2H22 3H22 CONECT C24 3 C20 O26 N30 CONECT O26 1 C24 CONECT N30 3 C24 C29 HN30 CONECT C29 4 N30 P34 1H29 2H29 CONECT P34 4 C29 C33 O58 O56 CONECT C33 4 P34 C35 1H33 2H33 CONECT C35 4 C33 C37 1H35 2H35 CONECT C37 4 C35 C39 1H37 2H37 CONECT C39 4 C37 N44 1H39 2H39 CONECT N44 3 C39 C43 HN44 CONECT C43 4 N44 C45 1H43 2H43 CONECT C45 4 C43 C47 1H45 2H45 CONECT C47 4 C45 C49 1H47 2H47 CONECT C49 4 C47 N54 1H49 2H49 CONECT N54 3 C49 1H54 2H54 CONECT O56 1 P34 CONECT O58 2 P34 P60 CONECT P60 4 O58 O66 O62 O64 CONECT O62 2 P60 HO62 CONECT O64 2 P60 HO64 CONECT O66 1 P60 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT 1HN8 1 N8 CONECT 2HN8 1 N8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT HN18 1 N18 CONECT H20 1 C20 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT HN30 1 N30 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT HN44 1 N44 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 1H54 1 N54 CONECT 2H54 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] HETNAM 2 GGA BUTYL}(PHOSPHONOOXY)PHOSPHORYL]METHYL}-D-ALANINAMIDE FORMUL GGA C17 H37 N5 O9 P2 RESIDUE GGB 24 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HCA CONECT CB 4 CA CG 1HCB 2HCB CONECT CG 4 CB OD 1HCG 2HCG 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 1HN2 2HN2 CONECT OA1 1 C CONECT OA2 2 C HOA2 CONECT HOA2 1 OA2 CONECT HCA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT 1HCG 1 CG CONECT 2HCG 1 CG CONECT HNE 1 NE CONECT 1HN2 1 NH2 CONECT 2HN2 1 NH2 CONECT HN1 1 NH1 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 1HB1 2HB1 CONECT CG1 4 CB1 CD1 1HG1 2HG1 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 1HN1 2HN1 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 1HB2 2HB2 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' 1H10 2H10 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 1HA3 2HA3 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 H32 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT HO2 1 O12 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HA1 1 CA1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT 1HB2 1 CB2 CONECT 2HB2 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 1H10 1 C10 CONECT 2H10 1 C10 CONECT HN3 1 N3 CONECT 1HA3 1 CA3 CONECT 2HA3 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 1HA1 CONECT CA2 4 CA1 CA3 OA2 1HA2 CONECT CA3 4 CA2 CA4 OB1 1HA3 CONECT CA4 4 CA3 CA5 OA4 1HA4 CONECT CA5 4 CA4 CA6 OA5 1HA5 CONECT CA6 4 CA5 OA6 1HA6 2HA6 CONECT OA1 2 CA1 CC3 CONECT OA2 2 CA2 1HO2 CONECT OA4 2 CA4 1HO4 CONECT OA5 2 CA1 CA5 CONECT OA6 2 CA6 1HO6 CONECT OB6 2 CB6 HO6 CONECT CB1 4 CB2 OB1 OB5 1HB1 CONECT CB2 4 CB1 CB3 OB2 1HB2 CONECT CB3 4 CB2 CB4 OB3 1HB3 CONECT CB4 4 CB3 CB5 OB4 1HB4 CONECT CB5 4 CB4 CB6 OB5 1HB5 CONECT CB6 4 OB6 CB5 1HB6 2HB6 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 1HC3 2HC3 CONECT CC4 4 CC3 OC6 CC6 1HC4 CONECT OC6 2 CC4 CC5 CONECT CC5 3 OC6 OC7 C14 CONECT OC7 1 CC5 CONECT CC6 4 CC4 OC8 1HC6 2HC6 CONECT OC8 2 CC6 CC7 CONECT CC7 3 OC8 OC9 C31 CONECT OC9 1 CC7 CONECT C14 4 CC5 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 3 C21 C23 1H22 CONECT C23 3 C22 C24 1H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C31 4 CC7 C32 1H31 2H31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C33 C35 1H34 2H34 CONECT C35 4 C34 C36 1H35 2H35 CONECT C36 4 C35 C37 1H36 2H36 CONECT C37 4 C36 C38 1H37 2H37 CONECT C38 3 C37 C39 1H38 CONECT C39 3 C38 C40 1H39 CONECT C40 4 C39 C41 1H40 2H40 CONECT C41 4 C40 C42 1H41 2H41 CONECT C42 4 C41 C43 1H42 2H42 CONECT C43 4 C42 C44 1H43 2H43 CONECT C44 4 C43 C45 1H44 2H44 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 4 C29 C48 1H30 2H30 CONECT C48 4 C30 1H48 2H48 3H48 CONECT C45 4 C44 C46 1H45 2H45 CONECT C46 4 C45 C47 1H46 2H46 CONECT C47 4 C46 1H47 2H47 3H47 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 3H47 1 C47 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H39 1 C39 CONECT 1H38 1 C38 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1HC6 1 CC6 CONECT 2HC6 1 CC6 CONECT 1HC4 1 CC4 CONECT 1HC3 1 CC3 CONECT 2HC3 1 CC3 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 3H48 1 C48 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H23 1 C23 CONECT 1H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1HO2 1 OA2 CONECT 1HA2 1 CA2 CONECT 1HA1 1 CA1 CONECT 1HA5 1 CA5 CONECT 1HA6 1 CA6 CONECT 2HA6 1 CA6 CONECT 1HO6 1 OA6 CONECT 1HA4 1 CA4 CONECT 1HO4 1 OA4 CONECT 1HA3 1 CA3 CONECT 1HB1 1 CB1 CONECT 1HB2 1 CB2 CONECT 1HB3 1 CB3 CONECT 1HB4 1 CB4 CONECT 1HB5 1 CB5 CONECT 1HB6 1 CB6 CONECT 2HB6 1 CB6 CONECT HO2 1 OB2 CONECT HO3 1 OB3 CONECT HO4 1 OB4 CONECT HO6 1 OB6 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- HETNAM 3 GGD 2-YLOXY)-TETRAHYDRO-PYRAN-2-YLOXY]-1-OCTADEC-9- HETNAM 4 GGD ENOYLOXYMETHYL-ETHYL ESTER FORMUL GGD C52 H94 O15 RESIDUE GGL 19 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB CC HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB C 1HG 2HG 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 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 GGP 99 CONECT C1 4 C2 O6 C30 HC1 CONECT C2 4 C1 C3 O32 HC2 CONECT C3 4 C2 O56 C4 HC3 CONECT C4 4 C3 O44 C5 HC4 CONECT C5 4 C4 O7 O6 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 C18 C11 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 O31 O20 C21 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 1H30 2H30 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 H22 1 C22 CONECT H24 1 O24 CONECT H26 1 O26 CONECT H28 1 O28 CONECT H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT H18 1 C18 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 GH3 47 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG 2HOG CONECT O3G 2 PG 3HOG CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* 2H3* C2* 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2H3* 1 C3* CONECT 2HOG 1 O2G CONECT 3HOG 1 O3G CONECT 2HOB 1 O2B CONECT 2HOA 1 O2A CONECT 1H5* 1 C5* CONECT 2H5* 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 1HN2 1 N2 CONECT 2HN2 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 C2 H1 O1 C5 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H2 O2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 N4 1H3 2H3 CONECT N4 3 C3 C7 C5 CONECT C5 4 C1 N4 H5 C6 CONECT C6 4 C5 1H6 2H6 O6 CONECT O6 2 C6 HO6 CONECT C7 4 N4 C8 1H7 2H7 CONECT C8 4 C7 C9 H8 O8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 C10 H9 O9 CONECT C10 4 C9 O10 1H10 2H10 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 H10 1 O10 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO6 1 O6 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 RESIDUE GHG 21 CONECT N 3 CA 1HN 2HN CONECT CA 4 N C HA CB CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA 1HB 2HB CG CONECT CG 4 CB HG OG1 CD CONECT OG1 2 CG HG1 CONECT CD 3 CG OE1 NE2 CONECT OE1 1 CD CONECT NE2 3 CD 1HE2 2HE2 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 CG CONECT HG1 1 OG1 CONECT 1HE2 1 NE2 CONECT 2HE2 1 NE2 END HET GHG 21 HETNAM GHG GAMMA-HYDROXY-GLUTAMINE FORMUL GHG C5 H10 N2 O4 RESIDUE GHP 21 CONECT N 3 CA 1HN 2HN 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 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O4 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT H2 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 1H6C 2H6C 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 1H9C 2H9C 3H9C 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 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT H6 1 O6 CONECT H8 1 C8 CONECT HD 1 O8 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 3H9C 1 C9 END HET GI1 35 HETNAM GI1 METHOXYCARBONYL-SUBSTITUTED GLUCOIMIDAZOLE FORMUL GI1 C10 H17 N2 O6 RESIDUE GI2 36 CONECT C1 4 C2 C7B 1H1C 2H1C CONECT C2 3 C1 O1 O5 CONECT C4 4 O1 1H4C 2H4C 3H4C 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 1H6B 2H6B 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 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 3H4C 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 1H6B 1 C6B CONECT 2H6B 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 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 1H6C 2H6C 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 1H6C 1 C6 CONECT 2H6C 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 RESIDUE GI4 33 CONECT C1 4 C7B C2 1H1C 2H1C 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 1H6B 2H6B 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 1H1C 1 C1 CONECT 2H1C 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 1H6B 1 C6B CONECT 2H6B 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 RESIDUE GIL 76 CONECT C1 3 C6 C7 C2 CONECT C2 3 C1 H2 C3 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 1H1N 2H1N CONECT N2 1 C7 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 1H17 2H17 3H17 CONECT C18 4 C10 1H18 2H18 3H18 CONECT C19 4 C16 1H19 2H19 3H19 CONECT C20 4 C16 1H20 2H20 3H20 CONECT O5 1 C8 CONECT N5 3 C8 H5 C9 CONECT C9 4 N5 1H9C 2H9C C27 CONECT C27 4 C9 H27 C28 C30 CONECT C28 4 C27 1H28 2H28 3H28 CONECT C30 4 C27 1H30 2H30 3H30 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H1N 1 N1 CONECT 2H1N 1 N1 CONECT H10 1 C10 CONECT H16 1 C16 CONECT H26 1 C26 CONECT H23 1 C23 CONECT H25 1 C25 CONECT HA 1 O3 CONECT H5 1 N5 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 END HET GIL 76 HETSYN GIL PD0297121 HETNAM GIL 2-{[6-{3-[AMINO(IMINO)METHYL]PHENOXY}-4- HETNAM 2 GIL (DIISOPROPYLAMINO)-3,5-DIFLUOROPYRIDIN-2-YL]OXY}-5- HETNAM 3 GIL [(ISOBUTYLAMINO)CARBONYL]BENZOIC ACID FORMUL GIL C30 H34 N5 O5 F2 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 1H6C 2H6C 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 H1 1 N1 CONECT H3 1 C3 CONECT HA 1 O2 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H4 1 C4 CONECT HB 1 O3 CONECT HC 1 O4 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT H6 1 O6 CONECT H7 1 C7 END HET GIM 27 HETSYN GIM (5S,6S,7R,8R)-5-(HYDROXYMETHYL)-1,5,6,7,8,8A- HETSYN 2 GIM HEXAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL HETNAM GIM GLUCOIMIDAZOLE FORMUL GIM C8 H13 N2 O4 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 1HBP 2HBP CONECT CGP 4 CBP CDP 1HGP 2HGP CONECT CDP 4 CGP NP 1HDP 2HDP CONECT NP 3 CAP CDP C CONECT C 3 NP O CA CONECT O 1 C CONECT CA 4 C N 1HAC 2HAC CONECT N 3 CP CA H CONECT HAP 1 CAP CONECT H 1 N CONECT 1HBP 1 CBP CONECT 2HBP 1 CBP CONECT 1HGP 1 CGP CONECT 2HGP 1 CGP CONECT 1HDP 1 CDP CONECT 2HDP 1 CDP CONECT 1HAC 1 CA CONECT 2HAC 1 CA 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 1HOT CONECT OT2 1 C CONECT N 3 CA 1NH1 2NH1 CONECT CA 4 C N CB 1HA CONECT CB 4 CA CG 1HB 2HB CONECT CB2 4 SG2 CA2 1HB2 2HB2 CONECT SG2 2 CB2 CD2 CONECT CG 4 CB CD 1HG 2HG CONECT CD 3 CG OE N2 CONECT OE 1 CD CONECT N2 3 CD CA2 1HN2 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 1HA3 2HA3 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 1HO3 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 HM1 1 CM1 CONECT HM2 1 CM2 CONECT HL1 1 CL1 CONECT HL2 1 CL2 CONECT HOF2 1 OF2 CONECT HOZ1 1 OZ1 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 1HN2 1 N2 CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HA 1 CA CONECT 1NH1 1 N CONECT 2NH1 1 N CONECT 1HOT 1 OT1 CONECT 1HO3 1 O32 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT HN3 1 N3 CONECT HD2 1 CD2 CONECT HA2 1 CA2 END HET GIP 54 HETNAM GIP S-(N-HYDROXY-N-IODOPHENYLCARBAMOYL)GLUTATHIONE FORMUL GIP C17 H23 N4 O8 I1 S1 RESIDUE GIQ 25 CONECT N3A 3 C C3A C2A CONECT C3A 3 N3A C4A C1A CONECT C1A 3 C3A C10 N1A CONECT N1A 2 C1A C2A CONECT C 4 N3A H2 H1 H3 CONECT C4A 3 C3A H4A C5A CONECT C5A 3 C4A H5A C6A CONECT C6A 3 C5A N6A C10 CONECT C10 3 C1A C6A C9A CONECT N6A 2 C6A C7A CONECT C7A 3 N6A H7A C8A CONECT C8A 3 C7A C9A H8A CONECT C9A 3 C10 C8A H9A CONECT N10 3 C2A 1H10 2H10 CONECT C2A 3 N3A N1A N10 CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT H5A 1 C5A CONECT H4A 1 C4A CONECT H7A 1 C7A CONECT H8A 1 C8A CONECT H9A 1 C9A CONECT 1H10 1 N10 CONECT 2H10 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 GIS 34 CONECT C1 3 O1 C2 OXT 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 1H11 2H11 CONECT C12 4 C11 1H12 2H12 3H12 CONECT N1 3 C4 C5 HN1 CONECT C5 3 N1 N2 N3 CONECT N2 2 C5 HN2 CONECT N3 3 C5 1HN3 2HN3 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 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 END HET GIS 34 HETNAM GIS ETHYL-(2-CARBOXY-4-GUANIDINIUM-PHENYL)-CHLOROACETATE FORMUL GIS C12 H14 N3 O4 CL1 RESIDUE GKD 62 CONECT N2 3 C2 1H2N 2H2N 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* 1H5* 2H5* 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 1H6G 2H6G CONECT O6A 2 C6G H6A CONECT C2G 4 C1G O2G C3G H2G CONECT O2G 2 C2G HC CONECT C3G 4 C2G H3G O3G C4G CONECT O3G 2 C3G HD CONECT C4G 3 C5G C3G O4G CONECT O4G 1 C4G CONECT 1H2N 1 N2 CONECT 2H2N 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H1G 1 C1G CONECT H2G 1 C2G CONECT H5G 1 C5G CONECT 1H6G 1 C6G CONECT 2H6G 1 C6G CONECT H6A 1 O6A CONECT HC 1 O2G CONECT H3G 1 C3G CONECT HD 1 O3G CONECT H1A 1 O1A CONECT H3B 1 O3B 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 31H2N 2HA C2 CONECT C2 3 N2 N1 N3 CONECT N1 3 C2 HA C6 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 HB N9 CONECT N9 3 C4 C8 C1* CONECT C1* 4 N9 O4* HC C2* CONECT C2* 4 C1* HD O2* C3* CONECT O2* 2 C2* H2* CONECT C3* 4 C2* HE O3* C4* CONECT O3* 2 C3* H3* CONECT C4* 4 C3* O4* C5* HF CONECT O4* 2 C1* C4* CONECT C5* 4 C4* O5* 1HA 2HB 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 1HB 2HC 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 1H2N 1 N2 CONECT 2HA 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 1HA 1 C5* CONECT 2HB 1 C5* CONECT HG 1 C1G CONECT HH 1 C2G CONECT HI 1 C5G CONECT 1HB 1 C6G CONECT 2HC 1 C6G CONECT H4G 1 C4G CONECT H6A 1 O6A CONECT H2G 1 O2G CONECT H3G 1 C3G CONECT HJ 1 O3G CONECT HK 1 O4G CONECT H1A 1 O1A CONECT H3B 1 O3B 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 1H2 CONECT O2 2 C2 1HO2 CONECT C3 4 C2 O3 C4 1H3 CONECT O3 2 C3 1HO3 CONECT C4 4 C3 C5 O4 2H4 CONECT O4 2 C4 1H4 CONECT O5 2 C5 1HO5 CONECT C5 4 C4 O5 C6 1H5 CONECT C6 3 C5 O6A O6B CONECT O6A 1 C6 CONECT O6B 1 C6 CONECT 1H4 1 O4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 1HO3 1 O3 CONECT 1HO2 1 O2 CONECT 1H2 1 C2 CONECT 1HO5 1 O5 CONECT 1H5 1 C5 END HET GKR 22 HETNAM GKR GLUCARATE FORMUL GKR C6 H8 O8 2- RESIDUE GL1 29 CONECT C1 4 O5 O1 C2 H1 CONECT C2 4 C1 O2 C3 H2 CONECT C3 4 C2 O3 C4 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 1H6 2H6 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 HO6 1 O6 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H1P 1 O1P CONECT H2P 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 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 1H6 2H6 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 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO6 1 O6 CONECT HN2 1 N2 CONECT N3 3 N1 1HN3 2HN3 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 END HET GL2 31 HETNAM GL2 3-AMINO-8,9,10-TRIHYDROXY-7-HYDROXYMETHYL-6-OXA-1,3- HETNAM 2 GL2 DIAZA-SPIRO[4.5]DECANE-2,4-DIONE FORMUL GL2 C8 H13 N3 O7 RESIDUE GL3 10 CONECT CA 4 N C 1HA 2HA CONECT N 3 CA 1HN 2HN CONECT C 3 CA O S CONECT O 1 C CONECT S 2 C HS CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1HN 1 N CONECT 2HN 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 1H6 2H6 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 1H6 1 C6 CONECT 2H6 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- HETNAM 2 GL4 DIAZA-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 1H6 2H6 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 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO6 1 O6 CONECT HN2 1 N2 CONECT O9 2 N1 HO9 CONECT HO9 1 O9 END HET GL5 30 HETNAM GL5 3,8,9,10-TETRAHYDROXY-7-HYDROXYMETHYL-6-OXA-1,3-DIAZA- HETNAM 2 GL5 SPIRO[4.5]DECANE-2,4-DIONE FORMUL GL5 C8 H12 N2 O8 RESIDUE GL6 36 CONECT P 4 N1 O11 O13 O12 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 C5 C1 CONECT O6 2 HO6 C6 CONECT N1 3 P C1 HN1 CONECT C1 4 O5 N1 H1 C2 CONECT C15 4 O12 1H15 2H15 3H15 CONECT C16 4 O13 1H16 2H16 3H16 CONECT C2 4 O2 C1 H2 C3 CONECT C3 4 O3 C2 H3 C4 CONECT C4 4 O4 C3 C5 H4 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 O6 C5 1H6 2H6 CONECT HO6 1 O6 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 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 GL6 36 HETNAM GL6 (3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2- HETNAM 2 GL6 YL)-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 1H6 2H6 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 1H9 2H9 3H9 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO6 1 O6 CONECT HN2 1 N2 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 END HET GL7 32 HETNAM GL7 8,9,10-TRIHYDROXY-7-HYDROXYMETHYL-3-METHYL-6-OXA-1,3- HETNAM 2 GL7 DIAZA-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 1H4C 2H4C 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 1H11 2H11 CONECT C12 4 C6 C11 1H12 2H12 CONECT C13 3 C7 C14 O1 CONECT C14 3 C6 C13 C15 CONECT C15 3 C9 C10 C14 CONECT C16 4 O2 1H16 2H16 3H16 CONECT C17 4 C18 N1 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 N2 1H24 2H24 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 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT HA 1 O3 CONECT H5 1 C5 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 END HET GL8 76 HETSYN GL8 (4AR,6S,8AR)-11-[8-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL- HETSYN 2 GL8 2-YL)OCTYL]-6-HYDROXY-3-METHOXY-5,6,9,10-TETRAHYDRO- HETSYN 3 GL8 4AH-[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 1H6 2H6 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 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO6 1 O6 CONECT HN2 1 N2 CONECT N3 3 N1 C9 HN3 CONECT HN3 1 N3 CONECT C9 3 N3 O9 C10 CONECT O9 1 C9 CONECT C10 4 C9 1H10 2H10 3H10 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 END HET GL9 36 HETNAM GL9 N-(8,9,10-TRIHYDROXY-7-HYDROXYMETHYL-2,4-DIOXO-6-OXA- HETNAM 2 GL9 1,3-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 1H6 2H6 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 1H6 1 C6 CONECT 2H6 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 1H6 2H6 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 1H6 1 C6 CONECT 2H6 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 O5 H1 C2 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 1H6 2H6 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 1H6 1 C6 CONECT 2H6 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 1H4 2H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 1H6 2H6 3H6 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 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 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 1H1 2H1 CONECT O1 2 C1 C11 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 P2 CONECT C3 4 C2 O3 1H3 2H3 CONECT O3 2 C3 C31 CONECT C31 4 O3 C32 1H31 2H31 CONECT C32 4 C31 F32 F31 F33 CONECT F31 1 C32 CONECT F32 1 C32 CONECT F33 1 C32 CONECT P2 4 O2 O22 O23 O21 CONECT O21 1 P2 CONECT O22 2 P2 HO2 CONECT C2P 4 O23 1H2P 2H2P 3H2P CONECT O23 2 P2 C2P CONECT C11 4 O1 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 1H20 2H20 3H20 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT HO2 1 O22 CONECT 1H2P 1 C2P CONECT 2H2P 1 C2P CONECT 3H2P 1 C2P CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 END HET GLE 58 HETNAM GLE 1-DECYL-3-TRIFLUORO ETHYL-SN-GLYCERO-2-PHOSPHOMETHANOL FORMUL GLE C16 H32 O6 F3 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 1H6 2H6 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 1H6 1 C6 CONECT 2H6 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 O5 F1 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 1H6 2H6 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 1HN 2HN CONECT C7 3 C1 N O7 CONECT O7 1 C7 CONECT 1HN 1 N CONECT 2HN 1 N CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 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 1HN 2HN CONECT CA 4 N CB C HCA CONECT CB 4 CA CG 1HCB 2HCB CONECT C 3 CA O OXT CONECT CG 4 CB CD 1HCG 2HCG 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 1HC3 2HC3 CONECT C7 4 C2 C6 1HC7 2HC7 CONECT C4 4 C3 C5 1HC4 2HC4 CONECT C5 4 C4 C6 1HC5 2HC5 CONECT C6 4 C7 C5 1HC6 2HC6 CONECT C8 4 N2 C9 C13 HC8 CONECT C9 4 C8 C10 1HC9 2HC9 CONECT C13 4 C8 C12 1H13 2H13 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C13 C11 1H12 2H12 CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HCA 1 CA CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT 1HCG 1 CG CONECT 2HCG 1 CG CONECT HC2 1 C2 CONECT HN2 1 N2 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT HC8 1 C8 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 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 1HN 2HN CONECT CA1 4 N CB1 C1 HA1 CONECT CB1 4 CA1 1HB1 2HB1 3HB1 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 1HB2 2HB2 3HB2 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 1HB3 2HB3 CONECT CG3 3 CB3 CD31 CD32 CONECT CD31 3 CG3 CE31 1HD3 CONECT CD32 3 CG3 CE32 2HD3 CONECT CE31 3CD31 CZ3 1HE3 CONECT CE32 3CD32 CZ3 2HE3 CONECT CZ3 3CE31 CE32 HZ3 CONECT C3 4 CA3 O3 CX4 H3 CONECT O3 2 C3 HO3 CONECT CX4 4 C3 CA4 1HX4 2HX4 CONECT CA4 4 CX4 C4 1HA4 2HA4 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 CG51 CG52 HB5 CONECT CG51 4 CB5 1H51 2H51 3H51 CONECT CG52 4 CB5 1H52 2H52 3H52 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 CG61 CG62 HB6 CONECT CG61 4 CB6 1H61 2H61 3H61 CONECT CG62 4 CB6 1H62 2H62 3H62 CONECT C6 3 CA6 O6 OM6 CONECT O6 1 C6 CONECT OM6 2 C6 CM6 CONECT CM6 4 OM6 1HM6 2HM6 3HM6 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA1 1 CA1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 3HB1 1 CB1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 3HB2 1 CB2 CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT 1HB3 1 CB3 CONECT 2HB3 1 CB3 CONECT 1HD3 1CD31 CONECT 2HD3 1CD32 CONECT 1HE3 1CE31 CONECT 2HE3 1CE32 CONECT HZ3 1 CZ3 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT 1HX4 1 CX4 CONECT 2HX4 1 CX4 CONECT 1HA4 1 CA4 CONECT 2HA4 1 CA4 CONECT HN5 1 N5 CONECT HA5 1 CA5 CONECT HB5 1 CB5 CONECT 1H51 1CG51 CONECT 2H51 1CG51 CONECT 3H51 1CG51 CONECT 1H52 1CG52 CONECT 2H52 1CG52 CONECT 3H52 1CG52 CONECT HN6 1 N6 CONECT HA6 1 CA6 CONECT HB6 1 CB6 CONECT 1H61 1CG61 CONECT 2H61 1CG61 CONECT 3H61 1CG61 CONECT 1H62 1CG62 CONECT 2H62 1CG62 CONECT 3H62 1CG62 CONECT 1HM6 1 CM6 CONECT 2HM6 1 CM6 CONECT 3HM6 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 N1 N2 O1 CONECT O1 1 C1 CONECT N1 3 C1 C2 HN1 CONECT N2 3 C1 C3 HN2 CONECT C2 4 N1 N1' C3 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 1HN 2HN CONECT CA 4 N C 1HA 2HA CONECT C 3 CA O CM CONECT O 1 C CONECT CM 4 C 1HM 2HM 3HM CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 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 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 3 CG OE1 NE2 CONECT OE1 1 CD CONECT NE2 3 CD 1HE2 2HE2 CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HE2 1 NE2 CONECT 2HE2 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 1H6 2H6 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 1H6 1 C6 CONECT 2H6 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 1H6 2H6 CONECT O1 2 C1 HO1 CONECT N2 3 C2 1HN2 2HN2 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 2HOP CONECT O3P 2 P 3HOP CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO1 1 O1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT 2HOP 1 O2P CONECT 3HOP 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 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O HXT CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT HE2 1 OE2 CONECT HXT 1 C 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 1H2 CONECT O2 2 C2 1HO2 CONECT C3 4 C2 O3 C4 1H3 CONECT O3 2 C3 1HO3 CONECT C4 4 C3 C5 1H4 2H4 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 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 1HO3 1 O3 CONECT 1HO2 1 O2 CONECT 1H2 1 C2 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 1H6 2H6 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 1H6 1 C6 CONECT 2H6 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 1H6 2H6 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 1H6 1 C6 CONECT 2H6 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 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG 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 HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 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 HO3 1 O3 CONECT H1 1 C1 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 1H6 2H6 3H6 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 HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 END HET GLW 23 HETNAM GLW 6-DEOXYGLUCOSE FORMUL GLW C6 H12 O5 RESIDUE GLX 9 CONECT N 1 CA CONECT CA 3 N C CB CONECT C 2 CA O CONECT O 1 C CONECT CB 2 CA CG CONECT CG 2 CB CD CONECT CD 3 CG AE1 AE2 CONECT AE1 1 CD CONECT AE2 1 CD END HET GLX 9 HETNAM GLX GLU/GLN AMBIGUOUS FORMUL GLX C5 H19/2 N3/2 O7/2 RESIDUE GLY 10 CONECT N 3 CA H HN2 CONECT CA 4 N C 1HA 2HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT 1HA 1 CA CONECT 2HA 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 HN2 CONECT CA 4 N C 1HA 2HA CONECT C 3 CA O HXT CONECT O 1 C CONECT H 1 N CONECT HN2 1 N CONECT 1HA 1 CA CONECT 2HA 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 O1 N1 C2 CONECT N1 3 C1 1HN1 2HN1 CONECT O1 1 C1 CONECT C2 4 C1 N2 1H2 2H2 CONECT N2 3 C2 1HN2 2HN2 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 END HET GM1 11 HETSYN GM1 GLYCINAMID HETNAM GM1 AMINOMETHYLAMIDE FORMUL GM1 C2 H6 N2 O1 RESIDUE GM2 102 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 1HB1 2HB1 CB2 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 1H6C 2H6C CONECT O6 2 C6 H6 CONECT CL6 4 CL5 CL7 1HL6 2HL6 CONECT CL5 4 CL6 CL4 1HL5 2HL5 CONECT CL7 4 CL6 CL8 1HL7 2HL7 CONECT CL4 4 CL5 CL3 1HL4 2HL4 CONECT CL3 4 CL4 CL2 1HL3 2HL3 CONECT CL2 4 CL3 CL1 1HL2 2HL2 CONECT CL1 3 CL2 O N CONECT CB2 4 CB1 CR1 HB2 N 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 1HR2 2HR2 CONECT CR3 4 CR2 CR4 1HR3 2HR3 CONECT CR4 4 CR3 CR5 1HR4 2HR4 CONECT CR5 4 CR4 CR6 1HR5 2HR5 CONECT CR6 4 CR5 CR7 1HR6 2HR6 CONECT CR7 4 CR6 CR8 1HR7 2HR7 CONECT CR8 4 CR7 CR9 1HR8 2HR8 CONECT CR9 4 CR8 CR10 1HR9 2HR9 CONECT CR10 3 CR9 CR11 HC' CONECT CR11 2CR10 CR12 CONECT CR12 2CR11 CR13 CONECT CR13 2CR12 CR14 CONECT CR14 2CR13 CR15 CONECT CR15 2CR14 CR16 CONECT CR16 2CR15 CR17 CONECT CR17 1CR16 CONECT CL8 4 CL7 CL9 1HL8 2HL8 CONECT CL9 4 CL8 CL10 1HL9 2HL9 CONECT CL10 2 CL9 CL11 CONECT CL11 2CL10 CL12 CONECT CL12 2CL11 CL13 CONECT CL13 2CL12 CL14 CONECT CL14 2CL13 CL15 CONECT CL15 2CL14 CL16 CONECT CL16 2CL15 CL17 CONECT CL17 2CL16 CL18 CONECT CL18 1CL17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT 1HB1 1 CB1 CONECT 2HB1 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 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT H6 1 O6 CONECT 1HL6 1 CL6 CONECT 2HL6 1 CL6 CONECT 1HL5 1 CL5 CONECT 2HL5 1 CL5 CONECT 1HL7 1 CL7 CONECT 2HL7 1 CL7 CONECT 1HL4 1 CL4 CONECT 2HL4 1 CL4 CONECT 1HL3 1 CL3 CONECT 2HL3 1 CL3 CONECT 1HL2 1 CL2 CONECT 2HL2 1 CL2 CONECT H 1 N CONECT HB2 1 CB2 CONECT HR1 1 CR1 CONECT HR 1 OR CONECT 1HR2 1 CR2 CONECT 2HR2 1 CR2 CONECT 1HR3 1 CR3 CONECT 2HR3 1 CR3 CONECT 1HR4 1 CR4 CONECT 2HR4 1 CR4 CONECT 1HR5 1 CR5 CONECT 2HR5 1 CR5 CONECT 1HR6 1 CR6 CONECT 2HR6 1 CR6 CONECT 1HR7 1 CR7 CONECT 2HR7 1 CR7 CONECT 1HR8 1 CR8 CONECT 2HR8 1 CR8 CONECT 1HR9 1 CR9 CONECT 2HR9 1 CR9 CONECT HC' 1CR10 CONECT 1HL8 1 CL8 CONECT 2HL8 1 CL8 CONECT 1HL9 1 CL9 CONECT 2HL9 1 CL9 END HET GM2 102 HETNAM GM2 N-[(1S,2S)-2-HYDROXY-1-({[(2R,3R,4S,5S,6R)-3,4,5- HETNAM 2 GM2 TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL] HETNAM 3 GM2 OXY}METHYL)OCTADECYL]OCTADECANAMIDE FORMUL GM2 C43 H50 N1 O8 RESIDUE GM3 158 CONECT OBB 2 CBA HBB CONECT CBA 4 OBB CAY CBC HBA CONECT CBC 4 CBA CBD 1HBC 2HBC CONECT CBD 4 CBC CBE 1HBD 2HBD CONECT CBE 4 CBD CBF 1HBE 2HBE CONECT CBF 4 CBE CBG 1HBF 2HBF CONECT CBG 4 CBF CBH 1HBG 2HBG CONECT CBH 4 CBG CBI 1HBH 2HBH CONECT CBI 4 CBH CBJ 1HBI 2HBI CONECT CBJ 4 CBI CBK 1HBJ 2HBJ CONECT CBK 4 CBJ CBL 1HBK 2HBK CONECT CBL 4 CBK CBM 1HBL 2HBL CONECT CBM 4 CBL CBN 1HBM 2HBM CONECT CBN 4 CBM CBO 1HBN 2HBN CONECT CBO 4 CBN CBP 1HBO 2HBO CONECT CBP 4 CBO CBQ 1HBP 2HBP CONECT CBQ 4 CBP CB1 1HBQ 2HBQ CONECT CB1 4 CBQ CB2 1HB1 2HB1 CONECT CB2 4 CB1 1HB2 2HB2 3HB2 CONECT CAY 4 CBA CAX NAZ HAY CONECT CAX 4 CAY OAD 1HAX 2HAX 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 1HAV 2HAV 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 1HBS 2HBS CONECT CBU 4 CBS CBV 1HBU 2HBU CONECT CBV 4 CBU 1HBV 2HBV CBW CONECT CBW 4 CBV 1HBW 2HBW CBX CONECT CBX 4 CBW 1HBX 2HBX CBY CONECT CBY 4 CBX 1HBY 2HBY CBZ CONECT CBZ 4 CBY 1HBZ 2HBZ CCA CONECT CCA 4 CBZ 1HCA 2HCA CCB CONECT CCB 4 CCA 1HCB 2HCB CCC CONECT CCC 4 CCB 1HCC 2HCC CCD CONECT CCD 4 CCC 1HCD 2HCD CCE CONECT CCE 4 CCD 1HCE 2HCE CCF CONECT CCF 4 CCE 1HCF 2HCF CCG CONECT CCG 4 CCF 1HCG 2HCG CCH CONECT CCH 4 CCG 1HCH 2HCH CCI CONECT CCI 4 CCH 1HCI 2HCI CCJ CONECT CCJ 4 CCI 1HCJ 2HCJ CCK CONECT CCK 4 CCJ 1HCK 2HCK CCL CONECT CCL 4 CCK 1HCL 2HCL CCM CONECT CCM 4 CCL 1HCM 2HCM CCN CONECT CCN 4 CCM 1HCN 2HCN CCO CONECT CCO 4 CCN 1HCO 2HCO CCP CONECT CCP 4 CCO 1HCP 2HCP 3HCP CONECT HBB 1 OBB CONECT HBA 1 CBA CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT HAY 1 CAY CONECT 1HBD 1 CBD CONECT 2HBD 1 CBD CONECT 1HBE 1 CBE CONECT 2HBE 1 CBE CONECT 1HBF 1 CBF CONECT 2HBF 1 CBF CONECT 1HBG 1 CBG CONECT 2HBG 1 CBG CONECT 1HBH 1 CBH CONECT 2HBH 1 CBH CONECT 1HBI 1 CBI CONECT 2HBI 1 CBI CONECT 1HBJ 1 CBJ CONECT 2HBJ 1 CBJ CONECT 1HBK 1 CBK CONECT 2HBK 1 CBK CONECT 1HBL 1 CBL CONECT 2HBL 1 CBL CONECT 1HBM 1 CBM CONECT 2HBM 1 CBM CONECT 1HBN 1 CBN CONECT 2HBN 1 CBN CONECT 1HBO 1 CBO CONECT 2HBO 1 CBO CONECT 1HBP 1 CBP CONECT 2HBP 1 CBP CONECT 1HBQ 1 CBQ CONECT 2HBQ 1 CBQ CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 3HB2 1 CB2 CONECT 1HAX 1 CAX CONECT 2HAX 1 CAX CONECT HAZ 1 NAZ 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 1HAV 1 CAV CONECT 2HAV 1 CAV CONECT HAW 1 OAW CONECT 1HBS 1 CBS CONECT 2HBS 1 CBS CONECT 1HBU 1 CBU CONECT 2HBU 1 CBU CONECT 1HBV 1 CBV CONECT 2HBV 1 CBV CONECT 1HBW 1 CBW CONECT 2HBW 1 CBW CONECT 1HBX 1 CBX CONECT 2HBX 1 CBX CONECT 1HBY 1 CBY CONECT 2HBY 1 CBY CONECT 1HBZ 1 CBZ CONECT 2HBZ 1 CBZ CONECT 1HCA 1 CCA CONECT 2HCA 1 CCA CONECT 1HCB 1 CCB CONECT 2HCB 1 CCB CONECT 1HCC 1 CCC CONECT 2HCC 1 CCC CONECT 1HCD 1 CCD CONECT 2HCD 1 CCD CONECT 1HCE 1 CCE CONECT 2HCE 1 CCE CONECT 1HCF 1 CCF CONECT 2HCF 1 CCF CONECT 1HCG 1 CCG CONECT 2HCG 1 CCG CONECT 1HCH 1 CCH CONECT 2HCH 1 CCH CONECT 1HCI 1 CCI CONECT 2HCI 1 CCI CONECT 1HCJ 1 CCJ CONECT 2HCJ 1 CCJ CONECT 1HCK 1 CCK CONECT 2HCK 1 CCK CONECT 1HCL 1 CCL CONECT 2HCL 1 CCL CONECT 1HCM 1 CCM CONECT 2HCM 1 CCM CONECT 1HCN 1 CCN CONECT 2HCN 1 CCN CONECT 1HCO 1 CCO CONECT 2HCO 1 CCO CONECT 1HCP 1 CCP CONECT 2HCP 1 CCP CONECT 3HCP 1 CCP END HET GM3 158 HETNAM GM3 N-{1-[(HEXOPYRANOSYLOXY)METHYL]-2-HYDROXYNONADECYL} HETNAM 2 GM3 TETRACOSANAMIDE FORMUL GM3 C50 H99 N1 O8 RESIDUE GM6 56 CONECT OAG 2 HAG NAF CONECT NAF 3 OAG HAF CAD CONECT CAD 3 NAF OAE CAC CONECT OAE 1 CAD CONECT CAC 4 CAD 1HAC 2HAC CAB CONECT CAB 4 CAC HAB CAK CAA CONECT CAK 3 CAB OAL NAM CONECT OAL 1 CAK CONECT NAM 3 CAK HAM CAN CONECT CAN 4 NAM HAN CAY CAO CONECT CAY 3 CAN OAZ NBB CONECT OAZ 1 CAY CONECT NBB 3 CAY HBB CBA CONECT CBA 4 NBB 1HBA 2HBA 3HBA CONECT CAO 4 CAN 1HAO 2HAO CAP CONECT CAP 3 CAO CAT CAQ CONECT CAT 3 CAP HAT NAU CONECT NAU 3 CAT HAU CAR CONECT CAR 3 NAU CAV CAQ CONECT CAV 3 CAR HAV CAX CONECT CAX 3 CAV HAX CAW CONECT CAW 3 CAX HAW CAS CONECT CAS 3 CAW HAS CAQ CONECT CAQ 3 CAP CAR CAS CONECT CAA 4 CAB 1HAA 2HAA CAH CONECT CAH 4 CAA HAH CAJ CAI CONECT CAJ 4 CAH 1HAJ 2HAJ 3HAJ CONECT CAI 4 CAH 1HAI 2HAI 3HAI CONECT HAG 1 OAG CONECT HAF 1 NAF CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT HAB 1 CAB CONECT HAM 1 NAM CONECT HAN 1 CAN CONECT HBB 1 NBB CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT 3HBA 1 CBA CONECT 1HAO 1 CAO CONECT 2HAO 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 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT HAH 1 CAH CONECT 1HAJ 1 CAJ CONECT 2HAJ 1 CAJ CONECT 3HAJ 1 CAJ CONECT 1HAI 1 CAI CONECT 2HAI 1 CAI CONECT 3HAI 1 CAI END HET GM6 56 HETSYN GM6 GM6001 HETNAM GM6 3-(N-HYDROXYCARBOXAMIDO)-2-ISOBUTYLPROPANOYL-TRP- HETNAM 2 GM6 METHYLAMIDE FORMUL GM6 C20 H28 N4 O4 RESIDUE GMA 20 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O N2 CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HO2 CONECT N2 3 C 2HN 1HN CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT HO2 1 OE2 CONECT 2HN 1 N2 CONECT 1HN 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 1H10 2H10 3H10 CONECT N6 3 C10 C9 C6 CONECT C9 4 N6 1HC 2HC 3HC 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* 1H5* 2H5* 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* 1H3* 2H3* CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1HC 1 C9 CONECT 2HC 1 C9 CONECT 3HC 1 C9 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H3* 1 C3* CONECT H5* 1 O5* CONECT HA 1 O2* CONECT 1H3* 1 N3* CONECT 2H3* 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- HETNAM 2 GMC YL]-5-(HYDROXYMETHYL)TETRAHYDRO-3-FURANOL FORMUL GMC C12 H18 N6 O3 RESIDUE GMH 28 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 C7 O6 H6 CONECT C7 4 C6 O7 1H7 2H7 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 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 H6 1 C6 CONECT HO6 1 O6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 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 1HAH 2HAH 3HAH CONECT CAI 4 CAH CAJ 1HAI 2HAI CONECT CAJ 4 CAI CAK 1HAJ 2HAJ CONECT CAK 4 CAJ CAL 1HAK 2HAK CONECT CAL 4 CAK CAM 1HAL 2HAL CONECT CAM 4 CAL CAN 1HAM 2HAM CONECT CAN 4 CAM CAO 1HAN 2HAN CONECT CAO 4 CAN CAP 1HAO 2HAO CONECT CAP 4 CAO CAQ 1HAP 2HAP CONECT CAQ 4 CAP CAR 1HAQ 2HAQ CONECT CAR 4 CAQ CAS 1HAR 2HAR CONECT CAS 4 CAR CAT 1HAS 2HAS CONECT CAT 4 CAS CAU 1HAT 2HAT CONECT CAU 4 CAT CAV 1HAU 2HAU CONECT CAV 4 CAU CAW 1HAV 2HAV CONECT CAW 4 CAV CAX 1HAW 2HAW CONECT CAX 4 CAW CAY 1HAX 2HAX CONECT CAY 4 CAX CAZ 1HAY 2HAY CONECT CAZ 3 CAY CBA HAZ CONECT CBA 3 CAZ CBB HBA CONECT CBB 4 CBA CBC 1HBB 2HBB CONECT CBC 4 CBB CBD 1HBC 2HBC CONECT CBD 4 CBC CBE 1HBD 2HBD CONECT CBE 4 CBD CBF 1HBE 2HBE CONECT CBF 4 CBE CBG 1HBF 2HBF CONECT CBG 4 CBF CBH 1HBG 2HBG CONECT CBH 4 CBG CBI 1HBH 2HBH CONECT CBI 4 CBH CBJ 1HBI 2HBI CONECT CBJ 3 CBI CBK HBJ CONECT CBK 3 CBJ CBL HBK CONECT CBL 4 CBK CBM 1HBL 2HBL CONECT CBM 4 CBL CBN 1HBM 2HBM CONECT CBN 4 CBM CBO 1HBN 2HBN CONECT CBO 4 CBN CBP 1HBO 2HBO CONECT CBP 4 CBO CBQ 1HBP 2HBP CONECT CBQ 4 CBP CBR 1HBQ 2HBQ CONECT CBR 4 CBQ CBS 1HBR 2HBR CONECT CBS 4 CBR CBT 1HBS 2HBS CONECT CBT 4 CBS CBU 1HBT 2HBT CONECT CBU 4 CBT CBV 1HBU 2HBU CONECT CBV 4 CBU CBW 1HBV 2HBV CONECT CBW 4 CBV CBX 1HBW 2HBW CONECT CBX 4 CBW CBY 1HBX 2HBX CONECT CBY 4 CBX CBZ 1HBY 2HBY CONECT CBZ 4 CBY CCA 1HBZ 2HBZ CONECT CCA 4 CBZ CCB 1HCA 2HCA CONECT CCB 4 CCA CCC 1HCB 2HCB CONECT CCC 4 CCB CCD 1HCC 2HCC CONECT CCD 4 CCC CCE 1HCD 2HCD CONECT CCE 4 CCD OCF CCG HCE CONECT OCF 2 CCE HCF CONECT CCG 4 CCE CCH CCQ HCG CONECT CCH 4 CCG CCI 1HCH 2HCH CONECT CCI 4 CCH CCJ 1HCI 2HCI CONECT CCJ 4 CCI CCK 1HCJ 2HCJ CONECT CCK 4 CCJ CCL 1HCK 2HCK CONECT CCL 4 CCK CCM 1HCL 2HCL CONECT CCM 4 CCL CCN 1HCM 2HCM CONECT CCN 4 CCM CCO 1HCN 2HCN CONECT CCO 4 CCN 1HCO 2HCO 3HCO CONECT CCQ 3 CCG OCR OCS CONECT OCR 1 CCQ CONECT OCS 2 CCQ CCT CONECT CCT 4 OCS CCU 1HCT 2HCT 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 1HAH 1 CAH CONECT 2HAH 1 CAH CONECT 3HAH 1 CAH CONECT 1HAI 1 CAI CONECT 2HAI 1 CAI CONECT 1HAJ 1 CAJ CONECT 2HAJ 1 CAJ CONECT 1HAK 1 CAK CONECT 2HAK 1 CAK CONECT 1HAL 1 CAL CONECT 2HAL 1 CAL CONECT 1HAM 1 CAM CONECT 2HAM 1 CAM CONECT 1HAN 1 CAN CONECT 2HAN 1 CAN CONECT 1HAO 1 CAO CONECT 2HAO 1 CAO CONECT 1HAP 1 CAP CONECT 2HAP 1 CAP CONECT 1HAQ 1 CAQ CONECT 2HAQ 1 CAQ CONECT 1HAR 1 CAR CONECT 2HAR 1 CAR CONECT 1HAS 1 CAS CONECT 2HAS 1 CAS CONECT 1HAT 1 CAT CONECT 2HAT 1 CAT CONECT 1HAU 1 CAU CONECT 2HAU 1 CAU CONECT 1HAV 1 CAV CONECT 2HAV 1 CAV CONECT 1HAW 1 CAW CONECT 2HAW 1 CAW CONECT 1HAX 1 CAX CONECT 2HAX 1 CAX CONECT 1HAY 1 CAY CONECT 2HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 1HBD 1 CBD CONECT 2HBD 1 CBD CONECT 1HBE 1 CBE CONECT 2HBE 1 CBE CONECT 1HBF 1 CBF CONECT 2HBF 1 CBF CONECT 1HBG 1 CBG CONECT 2HBG 1 CBG CONECT 1HBH 1 CBH CONECT 2HBH 1 CBH CONECT 1HBI 1 CBI CONECT 2HBI 1 CBI CONECT HBJ 1 CBJ CONECT HBK 1 CBK CONECT 1HBL 1 CBL CONECT 2HBL 1 CBL CONECT 1HBM 1 CBM CONECT 2HBM 1 CBM CONECT 1HBN 1 CBN CONECT 2HBN 1 CBN CONECT 1HBO 1 CBO CONECT 2HBO 1 CBO CONECT 1HBP 1 CBP CONECT 2HBP 1 CBP CONECT 1HBQ 1 CBQ CONECT 2HBQ 1 CBQ CONECT 1HBR 1 CBR CONECT 2HBR 1 CBR CONECT 1HBS 1 CBS CONECT 2HBS 1 CBS CONECT 1HBT 1 CBT CONECT 2HBT 1 CBT CONECT 1HBU 1 CBU CONECT 2HBU 1 CBU CONECT 1HBV 1 CBV CONECT 2HBV 1 CBV CONECT 1HBW 1 CBW CONECT 2HBW 1 CBW CONECT 1HBX 1 CBX CONECT 2HBX 1 CBX CONECT 1HBY 1 CBY CONECT 2HBY 1 CBY CONECT 1HBZ 1 CBZ CONECT 2HBZ 1 CBZ CONECT 1HCA 1 CCA CONECT 2HCA 1 CCA CONECT 1HCB 1 CCB CONECT 2HCB 1 CCB CONECT 1HCC 1 CCC CONECT 2HCC 1 CCC CONECT 1HCD 1 CCD CONECT 2HCD 1 CCD CONECT HCE 1 CCE CONECT HCF 1 OCF CONECT HCG 1 CCG CONECT 1HCH 1 CCH CONECT 2HCH 1 CCH CONECT 1HCI 1 CCI CONECT 2HCI 1 CCI CONECT 1HCJ 1 CCJ CONECT 2HCJ 1 CCJ CONECT 1HCK 1 CCK CONECT 2HCK 1 CCK CONECT 1HCL 1 CCL CONECT 2HCL 1 CCL CONECT 1HCM 1 CCM CONECT 2HCM 1 CCM CONECT 1HCN 1 CCN CONECT 2HCN 1 CCN CONECT 1HCO 1 CCO CONECT 2HCO 1 CCO CONECT 3HCO 1 CCO CONECT 1HCT 1 CCT CONECT 2HCT 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- HETSYN 2 GMM DIENOYL]-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 1H1 2H1 CONECT C2 4 C1 N3 1H2 2H2 CONECT C4 4 N3 C5 1H4 2H4 CONECT C5 4 C4 1H5 2H5 3H5 CONECT C6 4 N3 C7 1H6 2H6 CONECT C7 4 C6 1H7 2H7 3H7 CONECT C8 4 N3 C9 1H8 2H8 CONECT C9 4 C8 1H9 2H9 3H9 CONECT C10 4 O2 C11 1H10 2H10 CONECT C11 4 C10 N12 1H11 2H11 CONECT C13 4 N12 C14 1H13 2H13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 N12 C16 1H15 2H15 CONECT C16 4 C15 1H16 2H16 3H16 CONECT C17 4 N12 C18 1H17 2H17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT C25 4 O3 C26 1H25 2H25 CONECT C26 4 C25 N27 1H26 2H26 CONECT C28 4 N27 C29 1H28 2H28 CONECT C29 4 C28 1H29 2H29 3H29 CONECT C30 4 N27 C31 1H30 2H30 CONECT C31 4 C30 1H31 2H31 3H31 CONECT C32 4 N27 C33 1H32 2H32 CONECT C33 4 C32 1H33 2H33 3H33 CONECT N3 4 C2 C4 C6 C8 CONECT N12 4 C11 C13 C15 C17 CONECT N27 4 C26 C28 C30 C32 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 END HET GMN 96 HETSYN GMN GALLAMINE HETNAM GMN 2,2',2"-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N- HETNAM 2 GMN TRIETHYLETHANAMINIUM] FORMUL GMN C30 H60 N3 O3 3+ RESIDUE GMP 33 CONECT O5* 2 C5* *HO5 CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 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 *HO5 1 O5* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H8 1 C8 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 END HET GMP 33 HETNAM GMP GUANOSINE FORMUL GMP C10 H13 N5 O5 RESIDUE GMS 37 CONECT P 4 O1P O5* O2P SE CONECT O1P 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 1H2 2H2 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* 1H2* 2H2* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* H3T CONECT O2P 2 P 2HOP CONECT 1H2 1 N2 CONECT 2H2 1 N2 CONECT H1 1 N1 CONECT H8 1 C8 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOP 1 O2P CONECT HS 1SE END HET GMS 37 HETNAM GMS 2'-DEOXYGUANOSINE-5'-MONOSELENOPHOSPHATE FORMUL GMS C10 H14 N5 O6 P1 SE1 RESIDUE GMU 52 CONECT O3P 2 P H3P CONECT P 4 O3P O5* O1P O2P CONECT O2P 2 P H2P CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* H4* O4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* O3* H1 C2* CONECT O3* 2 C3* H3* CONECT C2* 4 C3* C1* H2* O2* CONECT C1* 4 O4* C2* H1* N1 CONECT N1 3 C1* C6 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C6 3 N1 H6 C5 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 1H5M 2H5M 3H5M CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT O2* 2 C2* CA* CONECT CA* 4 O2* 1HA* 2HA* CB* CONECT CB* 4 CA* 1HB* 2HB* NC* CONECT NC* 3 CB* HC* CD* CONECT CD* 4 NC* HD* NE* NF* CONECT NE* 3 CD* 1HE* 2HE* CONECT NF* 3 CD* 1HF* 2HF* CONECT O1P 1 P CONECT H3* 1 O3* CONECT H1 1 C3* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H6 1 C6 CONECT HN3 1 N3 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT H2* 1 C2* CONECT 1HA* 1 CA* CONECT 2HA* 1 CA* CONECT 1HB* 1 CB* CONECT 2HB* 1 CB* CONECT HC* 1 NC* CONECT HD* 1 CD* CONECT 1HE* 1 NE* CONECT 2HE* 1 NE* CONECT 1HF* 1 NF* CONECT 2HF* 1 NF* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H3P 1 O3P CONECT H2P 1 O2P END HET GMU 52 HETNAM GMU 2'-O-[(2-GUANIDINIUM)ETHYL]-5-METHYLURIDINE 5'- HETNAM 2 GMU MONOPHOSPHATE 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 1H7 2H7 CONECT C8 4 C7 C9 C27 H8 CONECT C9 4 C8 C10 1H9 2H9 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 1H26 2H26 3H26 CONECT C27 4 C8 1H27 2H27 3H27 CONECT O28 2 C10 C29 CONECT C29 4 O28 1H29 2H29 3H29 CONECT O30 2 C11 HO0 CONECT C31 4 C12 1H31 2H31 3H31 CONECT C32 4 C14 1H32 2H32 3H32 CONECT O33 2 C15 C34 CONECT C34 3 O33 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 1HN6 2HN6 CONECT O37 2 C16 C38 CONECT C38 4 O37 1H38 2H38 3H38 CONECT C39 4 C20 1H39 2H39 3H39 CONECT O40 1 C21 CONECT H4 1 C4 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 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 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT HO0 1 O30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT 1HN6 1 N36 CONECT 2HN6 1 N36 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 END HET GMY 80 HETNAM GMY GELDANAMYCIN FORMUL GMY C29 H40 N2 O9 RESIDUE GN7 37 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 1H2* 2H2* 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT *HO3 1 O3* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H8 1 C8 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 END HET GN7 37 HETNAM GN7 N7-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE FORMUL GN7 C10 H14 N5 O7 P1 RESIDUE GNA 45 CONECT C1 3 C2 O1A O1B CONECT C2 4 C1 C3 O6 H2 CONECT C3 4 C2 C4 1H3 2H3 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 1H9 2H9 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 1H11 2H11 3H11 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 1HN7 2HN7 CONECT O1A 1 C1 CONECT O1B 2 C1 1HOB 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 1H3 1 C3 CONECT 2H3 1 C3 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 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT HN5 1 N5 CONECT 1HOB 1 O1B CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HO9 1 O9 CONECT HN4 1 N4 CONECT HN6 1 N6 CONECT 1HN7 1 N7 CONECT 2HN7 1 N7 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 1HOT CONECT OT2 1 C CONECT N 3 CA 1NH1 2NH1 CONECT CA 4 C N CB 1HA CONECT CB 4 CA CG 1HB 2HB CONECT CB2 4 SG2 CA2 1HB2 2HB2 CONECT SG2 2 CB2 CD2 CONECT CG 4 CB CD 1HG 2HG CONECT CD 3 CG OE N2 CONECT OE 1 CD CONECT N2 3 CD CA2 1HN2 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 1HA3 2HA3 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 1HO3 CONECT CD2 4 SG2 OZ1 HD2 OH1 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 1HC 2HC CONECT N7 3 CZ O8 O9 CONECT O8 1 N7 CONECT O9 1 N7 CONECT HM1 1 CM1 CONECT HM2 1 CM2 CONECT HL1 1 CL1 CONECT HL2 1 CL2 CONECT HOZ1 1 OZ1 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 1HN2 1 N2 CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HA 1 CA CONECT 1NH1 1 N CONECT 2NH1 1 N CONECT 1HOT 1 OT1 CONECT 1HO3 1 O32 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT HN3 1 N3 CONECT HD2 1 CD2 CONECT HA2 1 CA2 CONECT 1HC 1 CH CONECT 2HC 1 CH END HET GNB 57 HETNAM GNB S-P-NITROBENZYLOXYCARBONYLGLUTATHIONE FORMUL GNB C18 H24 N4 O10 S1 RESIDUE GND 28 CONECT CA 4 HA CB C N CONECT CB 4 CA 1HB 2HB CG CONECT CG 4 CB 1HG 2HG CD CONECT CD 4 CG 1HD 2HD NE CONECT NE 3 CD HE CZ CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ 1HH1 2HH1 CONECT NH2 3 CZ 1HH2 2HH2 CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT N 4 CA 1HN 2HN 3HN CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT HE 1 NE CONECT 1HH1 1 NH1 CONECT 2HH1 1 NH1 CONECT 1HH2 1 NH2 CONECT 2HH2 1 NH2 CONECT 1HN 1 N CONECT 2HN 1 N CONECT 3HN 1 N CONECT HXT 1 OXT END HET GND 28 HETNAM GND 2-AMINO-5-GUANIDINO-PENTANOIC ACID FORMUL GND C6 H16 N4 O2 2+ RESIDUE GNE 39 CONECT P 4 O3P O2P O1P O5* CONECT O1P 2 P HO1 CONECT O2P 1 P CONECT O3P 2 P HO3 CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 1H2* 2H2* 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H1* 1 C1* CONECT HA 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H8 1 C8 CONECT H11 1 C11 CONECT H2 1 N2 CONECT HM2 1 CM2 CONECT HO3 1 O3P CONECT HO1 1 O1P 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 N9 C12 CONECT C12 4 C10 N20 C13 H12 CONECT N20 3 C12 C21 HN20 CONECT C21 3 N20 N22 O29 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 1H13 2H13 CONECT C14 4 C13 C19 C15 H14 CONECT C19 4 C14 C18 1H19 2H19 CONECT C18 4 C19 C17 1H18 2H18 CONECT C17 4 C18 C16 1H17 2H17 CONECT C16 4 C17 C15 1H16 2H16 CONECT C15 4 C14 C16 1H15 2H15 CONECT N9 3 C10 C8 HN9 CONECT C8 4 N9 C7 1H8 2H8 CONECT C7 4 C8 N 1H7 2H7 CONECT N 3 C7 C5 HN CONECT C5 3 N C30 C4 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 1H 2H 3H 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 1H13 1 C13 CONECT 2H13 1 C13 CONECT H14 1 C14 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT HN9 1 N9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT HN 1 N CONECT H4 1 C4 CONECT H3 1 C3 CONECT H30 1 C30 CONECT H31 1 C31 CONECT 1H 1 C CONECT 2H 1 C CONECT 3H 1 C END HET GNF 64 HETNAM GNF N~2~-1,3-BENZOXAZOL-2-YL-3-CYCLOHEXYL-N-{2-[(4- HETNAM 2 GNF METHOXYPHENYL)AMINO]ETHYL}-L-ALANINAMIDE FORMUL GNF C25 H32 N4 O3 RESIDUE GNG 32 CONECT O5* 2 H5* C5* CONECT C5* 4 O5* 1H5* 2H5* C4* CONECT C4* 4 C5* H4* O4* C3* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* H1* N9 C2* CONECT N9 3 C1* C8 C4 CONECT C8 3 N9 H8 N7 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 3 C4 HN3 C2 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 1HN2 2HN2 CONECT C2* 4 C1* 1H2* 2H2* C3* CONECT C3* 4 C4* C2* H3* O3* CONECT O3* 2 C3* H1 CONECT H5* 1 O5* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT HN3 1 N3 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1H2* 1 C2* CONECT 2H2* 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 1HN3 2HN3 CONECT PB 4 N3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN1 1 N1 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 2H5* 1 C5* CONECT 1H5* 1 C5* CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 1HN3 1 N3B CONECT 2HN3 1 N3B 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 1H8C 2H8C CONECT C7 4 C8 O21 1H7C 2H7C 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 1H2C 2H2C 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 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H31 1 C31 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT HA 1 O3 END HET GNI 55 HETNAM GNI (3-{4-[2-(2,4-DICHLORO-PHENOXY)-ETHYLCARBAMOYL]-5- HETNAM 2 GNI PHENYL-ISOXAZOL-3-YL}-PHENYL)-ACETIC ACID FORMUL GNI C26 H20 N2 O5 CL2 RESIDUE GNP 49 CONECT PG 4 O1G O2G O3G N3B CONECT O1G 1 PG CONECT O2G 2 PG 2HOG CONECT O3G 2 PG 3HOG CONECT N3B 3 PG PB 3HNB CONECT PB 4 N3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN1 1 N1 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 2H5* 1 C5* CONECT 1H5* 1 C5* CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 3HNB 1 N3B CONECT 2HOG 1 O2G CONECT 3HOG 1 O3G 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 C17 O4 C16 CONECT O4 1 S CONECT C17 4 S C18 1H17 2H17 CONECT C18 3 C17 C19 C20 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 1H16 2H16 CONECT CA 4 C16 N C HA CONECT N 3 CA C11 HN CONECT C11 3 N N3 O3 CONECT O3 1 C11 CONECT N3 3 C11 C12 C15 CONECT C15 4 N3 C14 1H15 2H15 CONECT C14 4 C15 O2 1H14 2H14 CONECT O2 2 C14 C13 CONECT C13 4 O2 C12 1H13 2H13 CONECT C12 4 N3 C13 1H12 2H12 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 1H10 2H10 3H10 CONECT C8 4 C9 N1 1H8 2H8 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 F3 F2 F1 CONECT F1 1 C1 CONECT F2 1 C1 CONECT F3 1 C1 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H19 1 C19 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT HA 1 CA CONECT HN 1 N CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT HN2 1 N2 CONECT H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H8 1 C8 CONECT 2H8 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- HETNAM 2 GNQ 2-{[4-(TRIFLUOROMETHOXY)PHENYL]AMINO}ETHYL]AMINO}-2- HETNAM 3 GNQ OXOETHYL]MORPHOLINE-4-CARBOXAMIDE FORMUL GNQ C25 H31 N4 O6 F3 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 1HAK 2HAK CONECT CAL 3 CAK NAO OAN CONECT OAN 1 CAL CONECT NAO 3 CAL OAP HAO CONECT OAP 2 NAO HAP CONECT HAP 1 OAP CONECT HAO 1 NAO CONECT 1HAK 1 CAK CONECT 2HAK 1 CAK CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAG 1 NAG END HET GNR 26 HETNAM GNR 2-(3,4-DIHYDRO-3-OXO-2H-BENZO[B][1,4]THIAZIN-2-YL)-N- HETNAM 2 GNR HYDROXYACETAMIDE FORMUL GNR C10 H10 N2 O3 S1 RESIDUE GNS 29 CONECT C1 4 O5 H1 O1 C2 CONECT C2 4 C1 H2 N C3 CONECT N 3 C2 HN S1 CONECT S1 4 N O1S O2S O3S CONECT O1S 2 S1 H1S CONECT O2S 1 S1 CONECT O3S 1 S1 CONECT C3 4 C2 H3 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H4 O4 CONECT C5 4 C4 C6 H5 O5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 1H6 2H6 CONECT O6 2 C6 H6O CONECT O4 2 C4 HO4 CONECT O1 2 C1 HO1 CONECT H6O 1 O6 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN 1 N CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO1 1 O1 CONECT H1S 1 O1S CONECT HO4 1 O4 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 1H4 2H4 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 1H9 2H9 CONECT N10 3 C9 C11 C19 CONECT C11 4 N10 C12 1H11 2H11 CONECT C12 4 C42 C11 1H12 2H12 CONECT C13 3 O5 C6 C14 CONECT C14 3 C42 C13 C15 CONECT C15 3 C8 C9 C14 CONECT C16 4 O17 1H16 2H16 3H16 CONECT O17 2 C6 C16 CONECT O18 2 C3 H18 CONECT C19 4 N10 1H19 2H19 3H19 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H18 1 O18 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H41 1 C41 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 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 2H2 1H2 CONECT O11 1 C1 CONECT O12 2 C1 H12 CONECT O2 2 C2 H2 CONECT 2H2 1 C2 CONECT 1H2 1 C2 CONECT H2 1 O2 CONECT H12 1 O12 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 C2 O1 1H1 2H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 1H3 2H3 CONECT O3 2 C3 HO3 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT 1H3 1 C3 CONECT 2H3 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 O3P 1HC 2HC CONECT CA 4 N C CB HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 1 CD CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 1 P CONECT O3P 2 C P CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN6 2HN6 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 1HN6 1 N6 CONECT 2HN6 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 *HO3 1 O3* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT HA 1 CA CONECT HN2 1 N CONECT HN3 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT H4* 1 C4* CONECT 1HC 1 C CONECT 2HC 1 C CONECT H 1 N 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 HN5 C5 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 1HC6 2HC6 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 1HC6 1 C6 CONECT 2HC6 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, HETNAM 2 GOX 4,5-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 1H6 2H6 CONECT N2B 3 C2B 1HN2 2HN2 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 1HOP CONECT P4B 4 O1B O7B O8B O9B CONECT O8B 1 P4B CONECT O9B 2 P4B 2HOP CONECT 1HOP 1 O7B CONECT 2HOP 1 O9B CONECT H1 1 C1B CONECT H2 1 C2B CONECT 1HN2 1 N2B CONECT 2HN2 1 N2B CONECT H3 1 C3B CONECT HO3 1 O3B CONECT H4 1 C4B CONECT HO4 1 O4B CONECT H5 1 C5B CONECT 1H6 1 C6B CONECT 2H6 1 C6B CONECT HO5 1 O5B 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 N1 C5 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C4 3 C5 N9 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N1 3 C6 C2 HN1 CONECT N2 3 C2 1HN2 2HN2 CONECT N9 3 C4 C1* C8 CONECT C8 3 N7 N9 H8 CONECT C1* 4 N9 C2* H1* O4* CONECT C2* 4 C1* O2* H1 C3* CONECT O2* 2 C2* H2* CONECT C3* 4 C2* C4* H3* O3* CONECT O3* 2 C3* H2 CONECT O4* 2 C1* C4* CONECT C4* 4 C3* O4* H4* C5* CONECT C5* 4 C4* 1H5* 2H5* O5* 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 1H3A 2H3A PB CONECT PB 4 C3A O1B O3B O2B CONECT O1B 1 PB CONECT O3B 2 PB H3B CONECT O2B 2 PB H2B CONECT H2* 1 O2* CONECT H1 1 C2* CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H2A 1 O2A CONECT 1H3A 1 C3A CONECT 2H3A 1 C3A CONECT H3B 1 O3B CONECT H2B 1 O2B CONECT H3* 1 C3* CONECT H2 1 O3* CONECT H8 1 C8 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN1 1 N1 END HET GP2 45 HETNAM GP2 PHOSPHOMETHYLPHOSPHONIC ACID GUANOSYL ESTER FORMUL GP2 C11 H17 N5 O10 P2 RESIDUE GP3 78 CONECT AN9 3AC1* AC8 AC4 CONECT AC8 3AN9 AN7 AH8 CONECT AN7 2AC8 AC5 CONECT AC5 3AN7 AC6 AC4 CONECT AC6 3AC5 AO6 AN1 CONECT AO6 1AC6 CONECT AN1 3AC6 AC2 AH1 CONECT AC2 3AN1 AN2 AN3 CONECT AN2 3AC2 AH21 AH22 CONECT AN3 2AC2 AC4 CONECT AC4 3AN9 AC5 AN3 CONECT AO5* 2AC5* PA CONECT AC5* 4AO5* AC4* AH51 AH52 CONECT AC4* 4AC5* AO4* AC3* AH4* CONECT AO4* 2AC4* AC1* CONECT AC3* 4AC4* AO3* AC2* AH3* CONECT AO3* 2AC3* AHO3 CONECT AC2* 4AC3* AO2* AC1* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC1* 4AN9 AO4* AC2* AH1* CONECT PA 4AO5* O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PB PG CONECT PG 4 O3B BO5* O1G O2G CONECT O1G 1 PG CONECT O2G 2 PG 2HOG CONECT BO5* 2 PG BC5* CONECT BC5* 4BO5* BC4* BH51 BH52 CONECT BC4* 4BC5* BO4* BC3* BH4* CONECT BO4* 2BC4* BC1* CONECT BC3* 4BC4* BO3* BC2* BH3* CONECT BO3* 2BC3* BHO3 CONECT BC2* 4BC3* BO2* BC1* BH2* CONECT BO2* 2BC2* BHO2 CONECT BC1* 4BO4* BC2* BN9 BH1* CONECT BN9 3BC1* BC8 BC4 CONECT BC8 3BN9 BN7 BH8 CONECT BN7 2BC8 BC5 CONECT BC5 3BN7 BC6 BC4 CONECT BC6 3BC5 BO6 BN1 CONECT BO6 1BC6 CONECT BN1 3BC6 BC2 BH1 CONECT BC2 3BN1 BN2 BN3 CONECT BN2 3BC2 BH21 BH22 CONECT BN3 2BC2 BC4 CONECT BC4 3BN9 BC5 BN3 CONECT AH8 1AC8 CONECT AH1 1AN1 CONECT AH21 1AN2 CONECT AH22 1AN2 CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT AH4* 1AC4* CONECT AHO2 1AO2* CONECT AH3* 1AC3* CONECT AHO3 1AO3* CONECT AH2* 1AC2* CONECT AH1* 1AC1* CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 2HOG 1 O2G CONECT BH8 1BC8 CONECT BH1 1BN1 CONECT BH21 1BN2 CONECT BH22 1BN2 CONECT BH51 1BC5* CONECT BH52 1BC5* CONECT BH4* 1BC4* CONECT BH3* 1BC3* CONECT BHO3 1BO3* CONECT BH2* 1BC2* CONECT BHO2 1BO2* CONECT BH1* 1BC1* END HET GP3 78 HETNAM GP3 DIGUANOSINE-5'-TRIPHOSPHATE FORMUL GP3 C20 H27 N10 O18 P3 RESIDUE GP4 30 CONECT C1A 4 C2A O6A H1 O1A 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 1H6 2H6 CONECT N2A 3 C2A 1HN2 2HN2 CONECT O3A 2 C3A HO3 CONECT O4A 2 C4A P4A CONECT O5A 2 C6A HO5 CONECT O6A 2 C1A C5A CONECT O7A 2 P4A 1HOP CONECT P4A 4 O4A O7A O8A O9A CONECT O8A 1 P4A CONECT O9A 2 P4A 2HOP CONECT O1A 2 C1A HO1 CONECT 1HOP 1 O7A CONECT 2HOP 1 O9A CONECT H4 1 C4A CONECT H3 1 C3A CONECT HO3 1 O3A CONECT H2 1 C2A CONECT 1HN2 1 N2A CONECT 2HN2 1 N2A CONECT H1 1 C1A CONECT HO1 1 O1A CONECT H5 1 C5A CONECT 1H6 1 C6A CONECT 2H6 1 C6A CONECT HO5 1 O5A 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N9 C5 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* O2* H2* CONECT O2* 2 C2* H2 CONECT C3* 4 C2* C4* O3* H3* CONECT O3* 2 C3* H1 CONECT C4* 4 O4* C3* C5* H4* CONECT C5* 4 C4* O5* 1H5* 2H5* 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 1HAV 2HAV CONECT CBZ 4 CAV OBF CBV HBZ CONECT OBF 2 CBZ CXB CONECT CBV 4 CBZ CBW OAL HBV CONECT OAL 2 CBV HAL CONECT CBW 4 CBV CXB OAM 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 CBN CBR CONECT CBR 3 NBY CBP NAZ CONECT NAZ 2 CBR CBL CONECT CBL 3 NAZ NBB NAB CONECT NAB 3 CBL 1HAB 2HAB CONECT NBB 3 CBL CBN HBB CONECT CBN 3 CBP NBB OAD CONECT OAD 1 CBN CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT HAE 1 OAE CONECT HAG 1 OAG CONECT HAI 1 OAI CONECT HAH 1 OAH CONECT HAF 1 OAF CONECT 1HAV 1 CAV CONECT 2HAV 1 CAV CONECT HBZ 1 CBZ CONECT HXB 1 CXB CONECT HBW 1 CBW CONECT HAM 1 OAM CONECT HBV 1 CBV CONECT HAL 1 OAL CONECT HAT 1 CAT CONECT HBB 1 NBB CONECT 1HAB 1 NAB CONECT 2HAB 1 NAB CONECT H3* 1 C3* CONECT H1 1 O3* CONECT H2* 1 C2* CONECT H2 1 O2* 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 1HN2 2HN2 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 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN3 1 N3 CONECT HN4 1 N4 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 H13 1 C13 CONECT H14 1 C14 END HET GP6 33 HETNAM GP6 1-(4-AMIDINOPHENYL)-3-(4-CHLOROPHENYL)UREA FORMUL GP6 C14 H13 N4 O1 CL1 RESIDUE GP8 44 CONECT N1 3 C1 1HN1 2HN1 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 1HN1 1 N1 CONECT 2HN1 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 2HA2 1HA2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C4A CONECT C5 4 C4 3H5 2H5 1H5 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 1H9 2H9 CONECT C10 4 C9 C14 1H10 2H10 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 1HA CONECT CB 4 CA CG 2HB 1HB CONECT CG 4 CB CD 2HG 1HG CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD OHE2 CONECT CT 3 CA O1 O2 CONECT O1 2 CT OH1 CONECT O2 1 CT CONECT H7 1 C7 CONECT H8 1 N8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H 1 N CONECT 1HA 1 CA CONECT 2HB 1 CB CONECT 1HB 1 CB CONECT 2HG 1 CG CONECT 1HG 1 CG CONECT 2HA2 1 NA2 CONECT 1HA2 1 NA2 CONECT 3H5 1 C5 CONECT 2H5 1 C5 CONECT 1H5 1 C5 CONECT OHE2 1 OE2 CONECT OH1 1 O1 END HET GPB 54 HETNAM GPB N-[4-[2-(2-AMINO-4-METHYL-7H-PYRROLO[2,3-D]PYRIMIDIN- HETNAM 2 GPB 5-YL)-ETHYL]-BENZOYL]GLUTAMIC ACID FORMUL GPB C21 H23 N5 O5 RESIDUE GPC 64 CONECT GN1 3GC6 GC2 GH1 CONECT GC2 3GN1 GN2 GN3 CONECT GN2 3GC2 GH21 GH22 CONECT GN3 2GC2 GC4 CONECT GC4 3GN3 GN9 GC5 CONECT GC5 3GC4 GN7 GC6 CONECT GC6 3GN1 GC5 GO6 CONECT GO6 1GC6 CONECT GN7 2GC5 GC8 CONECT GC8 3GN7 GN9 GH8 CONECT GN9 3GC4 GC8 GC1* CONECT GC1* 4GN9 GO4* GC2* GH1* CONECT GC2* 4GC1* GC3* GF2* GH2* CONECT GF2* 1GC2* CONECT GC3* 4GC2* GC4* GO3* GH3* CONECT GO3* 2GC3* CP CONECT GC4* 4GC3* GC5* GO4* GH4* CONECT GO4* 2GC1* GC4* CONECT GC5* 4GC4* GO5* GH51 GH52 CONECT GO5* 2GC5* GHO5 CONECT CP 4GO3* CO1 CO2 CO5* CONECT CO1 1CP CONECT CO2 2CP 2HOC CONECT CO5* 2CP CC5* CONECT CC5* 4CO5* CC4* CH51 CH52 CONECT CC4* 4CC5* CO4* CC3* CH4* CONECT CO4* 2CC4* CC1* CONECT CC3* 4CC4* CC2* CO3* CH3* CONECT CO3* 2CC3* CHO3 CONECT CC2* 4CC3* CO2* CC1* CH2* CONECT CO2* 2CC2* CHO2 CONECT CC1* 4CO4* CC2* CN1 CH1* CONECT CN1 3CC1* CC6 CC2 CONECT CC2 3CN1 CN3 CO2' CONECT CO2' 1 CC2 CONECT CN3 2 CC2 CC4 CONECT CC4 3CN3 CN4 CC5 CONECT CN4 3 CC4 CH41 CH42 CONECT CC5 3 CC4 CC6 CH5 CONECT CC6 3CN1 CC5 CH6 CONECT GH1 1GN1 CONECT GH21 1GN2 CONECT GH22 1GN2 CONECT GH8 1GC8 CONECT GH1* 1GC1* CONECT GH2* 1GC2* CONECT GH3* 1GC3* CONECT GH4* 1GC4* CONECT GH51 1GC5* CONECT GH52 1GC5* CONECT GHO5 1GO5* CONECT 2HOC 1CO2 CONECT CH51 1CC5* CONECT CH52 1CC5* CONECT CH4* 1CC4* CONECT CH3* 1CC3* CONECT CHO3 1CO3* CONECT CH2* 1CC2* CONECT CHO2 1CO2* CONECT CH1* 1CC1* CONECT CH41 1CN4 CONECT CH42 1CN4 CONECT CH5 1 CC5 CONECT CH6 1 CC6 END HET GPC 64 HETNAM GPC 2'-FLUOROGUANYLYL-(3'-5')-PHOSPHOCYTIDINE FORMUL GPC C19 H24 N8 O11 F1 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 1H1 2H1 CONECT C2 4 C1 C3 O21 H2 CONECT C3 4 C2 O31 1H3 2H3 CONECT O31 2 C3 HO1 CONECT O21 2 C2 HO2 CONECT C11 4 O12 C12 1H11 2H11 CONECT C12 4 C11 N 1H12 2H12 CONECT N 3 C12 1HN 2HN CONECT HO4 1 O14 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT HO1 1 O31 CONECT HO2 1 O21 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1HN 1 N CONECT 2HN 1 N END HET GPE 27 HETNAM GPE L-ALPHA-GLYCEROPHOSPHORYLETHANOLAMINE FORMUL GPE C5 H14 N1 O6 P1 RESIDUE GPG 68 CONECT AN9 3AC1* AC8 AC4 CONECT AC8 3AN9 AN7 AH8 CONECT AN7 2AC8 AC5 CONECT AC5 3AN7 AC6 AC4 CONECT AC6 3AC5 AO6 AN1 CONECT AO6 1AC6 CONECT AN1 3AC6 AC2 AH1 CONECT AC2 3AN1 AN2 AN3 CONECT AN2 3AC2 AH21 AH22 CONECT AN3 2AC2 AC4 CONECT AC4 3AN9 AC5 AN3 CONECT AO5* 2AC5* AHO5 CONECT AC5* 4AO5* AC4* AH51 AH52 CONECT AC4* 4AC5* AO4* AC3* AH4* CONECT AO4* 2AC4* AC1* CONECT AC3* 4AC4* AO3* AC2* AH3* CONECT AO3* 2AC3* AHO3 CONECT AC2* 4AC3* AO2* AC1* AH2* CONECT AO2* 2AC2* P CONECT AC1* 4AN9 AO4* AC2* AH1* CONECT P 4AO2* O1P O2P BO5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT BO5* 2 P BC5* CONECT BC5* 4BO5* BC4* BH51 BH52 CONECT BC4* 4BC5* BO4* BC3* BH4* CONECT BO4* 2BC4* BC1* CONECT BC3* 4BC4* BO3* BC2* BH3* CONECT BO3* 2BC3* BHO3 CONECT BC2* 4BC3* BO2* BC1* BH2* CONECT BO2* 2BC2* BHO2 CONECT BC1* 4BO4* BC2* BN9 BH1* CONECT BN9 3BC1* BC8 BC4 CONECT BC8 3BN9 BN7 BH8 CONECT BN7 2BC8 BC5 CONECT BC5 3BN7 BC6 BC4 CONECT BC6 3BC5 BO6 BN1 CONECT BO6 1BC6 CONECT BN1 3BC6 BC2 BH1 CONECT BC2 3BN1 BN2 BN3 CONECT BN2 3BC2 BH21 BH22 CONECT BN3 2BC2 BC4 CONECT BC4 3BN9 BC5 BN3 CONECT AH8 1AC8 CONECT AH1 1AN1 CONECT AH21 1AN2 CONECT AH22 1AN2 CONECT AHO5 1AO5* CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT AH4* 1AC4* CONECT AH3* 1AC3* CONECT AHO3 1AO3* CONECT AH2* 1AC2* CONECT AH1* 1AC1* CONECT 2HOP 1 O2P CONECT BH8 1BC8 CONECT BH1 1BN1 CONECT BH21 1BN2 CONECT BH22 1BN2 CONECT BH51 1BC5* CONECT BH52 1BC5* CONECT BH4* 1BC4* CONECT BH3* 1BC3* CONECT BHO3 1BO3* CONECT BH2* 1BC2* CONECT BHO2 1BO2* CONECT BH1* 1BC1* 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 1H5 2H5 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C5 C3 1H4 2H4 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 C14 CONECT C14 4 O2 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 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 1H12 2H12 3H12 CONECT C13 4 C9 1H13 2H13 3H13 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT H2 1 C2 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H18 1 C18 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 END HET GPI 54 HETSYN GPI GPI-1046 HETNAM GPI (2S)-[3-PYRIDYL-1-PROPYL]-1-[3,3-DIMETHYL-1,2- HETNAM 2 GPI DIOXOPENTYL]-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 1H1 2H1 CONECT C2 4 C3 N1 1H2 2H2 CONECT C3 3 O4 O5 C2 CONECT N1 4 C1 C2 HN 1HN1 CONECT HO4 1 O4 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HN 1 N1 CONECT 1HN1 1 N1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT HO3 1 O3 CONECT HO2 1 O2 END HET GPJ 19 HETNAM GPJ GLYPHOSATE FORMUL GPJ C3 H9 N1 O5 P1 1+ RESIDUE GPL 59 CONECT P 4 O1P O2P NZ O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG CE 1HD 2HD CONECT CE 4 CD NZ 1HE 2HE CONECT NZ 3 P CE HNZ CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 2HOP 1 O2P 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H8 1 C8 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT HNZ 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 1H6 2H6 CONECT C7 4 C1 P 1H7 2H7 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 2HOP CONECT O3P 2 P 3HOP CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT 2HOP 1 O2P CONECT 3HOP 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 1H8' 2H8' CONECT C7' 3 C8' N4' O7' CONECT O7' 1 C7' CONECT C5' 4 N4' C' 1H5' 2H5' 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' 1H3' 2H3' CONECT C2' 4 C3' N1' 1H2' 2H2' CONECT N1' 4 C2' 1H1' 2H1' 3H1' 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 1H1' 1 N1' CONECT 2H1' 1 N1' CONECT 3H1' 1 N1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT HXT 1 OXT CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 1H8' 1 C8' CONECT 2H8' 1 C8' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 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 C2 O1 1H1 2H1 CONECT O1 2 C1 PA CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 1H4 2H4 3H4 CONECT C5 4 C3 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 1H9 2H9 3H9 CONECT C10 4 C8 1H10 2H10 3H10 CONECT PA 4 O1 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PB 3HOB CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 3HOB 1 O3B END HET GPP 39 HETNAM GPP GERANYL DIPHOSPHATE FORMUL GPP C10 H20 O7 P2 RESIDUE GPR 62 CONECT N1 3 CA1 1HN1 2HN1 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 1HB1 2HB1 CONECT CG1 4 CB1 CD1 1HG1 2HG1 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 1HB2 2HB2 CONECT SG2 2 CB2 CA4 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 1HA3 2HA3 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO3 CONECT CA4 4 SG2 CA5 CB4 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 CB5 CZ5 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 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HA1 1 CA1 CONECT HO2 1 O12 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT HN3 1 N3 CONECT 1HA3 1 CA3 CONECT 2HA3 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- HETNAM 2 GPR DIHYDROPHENANTHRENE FORMUL GPR C24 H27 N3 O7 S1 RESIDUE GPS 62 CONECT N1 3 CA1 1HN1 2HN1 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 1HB1 2HB1 CONECT CG1 4 CB1 CD1 1HG1 2HG1 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 1HB2 2HB2 CONECT SG2 2 CB2 CA4 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 1HA3 2HA3 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO3 CONECT CA4 4 SG2 CA5 CB4 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 CB5 CZ5 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 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HA1 1 CA1 CONECT HO2 1 O12 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT HN3 1 N3 CONECT 1HA3 1 CA3 CONECT 2HA3 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- HETNAM 2 GPS DIHYDROPHENANTHRENE 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 1HN2 2HN2 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 2HOA 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 2HOB CONECT O3B 2 PB 3HOB CONECT C5' 4 O5' C4' 1H5' 2H5' 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 H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT HO1 1 O11 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H8 1 C8 CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 3HOB 1 O3B 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 2H7 1H7 CONECT O1 1 C26 CONECT C8 3 C9 C24 C6 CONECT C9 3 C8 C3 H9 CONECT C17 4 C18 C16 2H17 1H17 CONECT C18 4 C17 C19 2H18 1H18 CONECT C19 4 C18 C20 2H19 1H19 CONECT C20 4 C19 C21 2H20 1H20 CONECT C21 3 C20 N2 N3 CONECT N2 2 C21 H2N CONECT N3 3 C21 2H3 1H3 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 2H14 1H14 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 1H3C 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 3H27 2H27 1H27 CONECT C1 4 N1 C2 2H1 1H1 CONECT C2 4 C1 3H2 2H2 1H2 CONECT C16 4 C17 C10 C15 H16 CONECT C15 3 O2 O2A C16 CONECT H2O 1 O2A CONECT 2H7 1 C7 CONECT 1H7 1 C7 CONECT H9 1 C9 CONECT 2H17 1 C17 CONECT 1H17 1 C17 CONECT 2H18 1 C18 CONECT 1H18 1 C18 CONECT 2H19 1 C19 CONECT 1H19 1 C19 CONECT 2H20 1 C20 CONECT 1H20 1 C20 CONECT H3 1 O3 CONECT H10 1 C10 CONECT H13 1 C13 CONECT 2H14 1 C14 CONECT 1H14 1 C14 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT 1H3C 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT 3H27 1 C27 CONECT 2H27 1 C27 CONECT 1H27 1 C27 CONECT 2H1 1 C1 CONECT 1H1 1 C1 CONECT 3H2 1 C2 CONECT 2H2 1 C2 CONECT 1H2 1 C2 CONECT H16 1 C16 CONECT H2N 1 N2 CONECT 2H3 1 N3 CONECT 1H3 1 N3 END HET GR1 69 HETSYN GR1 GR179849 HETNAM GR1 6-CARBAMIMIDOYL-2-[5-(3-DIETHYLCARBAMOYL-PHENYL)-2- HETNAM 2 GR1 HYDROXY-INDAN-1-YL]-HEXANOIC ACID FORMUL GR1 C27 H35 N3 O4 RESIDUE GR3 85 CONECT C1 4 C2 C10 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 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 1H6 2H6 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 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 C28 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 O32 H16 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C19 4 C10 1H19 2H19 3H19 CONECT C22 4 C23 C20 1H22 2H22 CONECT C23 3 C22 C24 O35 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C27 CONECT C26 4 C25 1H26 2H26 3H26 CONECT C27 4 C25 1H27 2H27 3H27 CONECT C28 4 C14 1H28 2H28 3H28 CONECT C29 3 C4 O31 O34 CONECT C30 4 C4 1H30 2H30 3H30 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 1H38 2H38 3H38 CONECT O39 1 C37 CONECT C20 4 C17 C22 C21 H20 CONECT C21 3 O33 C20 H21 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H24 1 C24 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT HO3 1 O32 CONECT HO4 1 O34 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 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- HETNAM 2 GR3 HYDROXY-4,10,13,14-TETRAMETHYL-2,3,4,5,6,9,10,11,12, HETNAM 3 GR3 13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A] HETNAM 4 GR3 PHENANTHRENE-4-CARBOXYLIC ACID FORMUL GR3 C32 H46 O7 RESIDUE GR4 108 CONECT C1 4 C2 C10 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 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 1H6 2H6 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 1H11 2H11 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 1H15 2H15 CONECT C16 4 C15 C17 O32 H16 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C19 4 C10 1H19 2H19 3H19 CONECT C22 4 C23 C20 1H22 2H22 CONECT C23 3 C22 C24 O35 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C27 CONECT C26 4 C25 1H26 2H26 3H26 CONECT C27 4 C25 1H27 2H27 3H27 CONECT C28 4 C14 O1 1H28 2H28 CONECT C29 3 C4 O31 O34 CONECT C30 4 C4 1H30 2H30 3H30 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 1H38 2H38 3H38 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 1H31 2H31 CONECT O7 2 C31 HO7 CONECT C20 4 C17 C22 C21 H20 CONECT C21 3 O33 C20 H21 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H12 1 C12 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H24 1 C24 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT HO3 1 O32 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 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 1H31 1 C31 CONECT 2H31 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, HETNAM 2 GR4 16-DIHYDROXY-14-HYDROXYMETHYL-4,10,13-TRIMETHYL-2,3,4, HETNAM 3 GR4 5,6,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H- HETNAM 4 GR4 CYCLOPENTA[A]PHENANTHRENE-4-CARBOXYLIC ACID HETNAM 5 GR4 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 C5 O6 C2 H1 CONECT O6 2 C1 HO6 CONECT C2 4 C1 C3 O8 H2 CONECT O8 2 C2 HO8 CONECT C3 4 C2 N19 O4 H3 CONECT O4 2 C3 C5 CONECT C5 4 C1 O4 C10 H5 CONECT C10 4 C5 O12 1H10 2H10 CONECT O12 2 C10 P15 CONECT N19 3 C3 1H19 2H19 CONECT P15 4 O12 O16 O17 O18 CONECT O16 2 P15 H16 CONECT O17 1 P15 CONECT O18 2 P15 H18 CONECT 1H19 1 N19 CONECT 2H19 1 N19 CONECT H3 1 C3 CONECT H5 1 C5 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H16 1 O16 CONECT H18 1 O18 CONECT H1 1 C1 CONECT HO6 1 O6 CONECT H2 1 C2 CONECT HO8 1 O8 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 1H20 2H20 3H20 CONECT C19 4 C18 1H19 2H19 3H19 CONECT C18 3 C20 C19 C17 CONECT C17 3 C18 C16 H17 CONECT C16 4 C17 C15 1H16 2H16 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C13 3 C14 C15 C12 CONECT C15 4 C16 C13 1H15 2H15 CONECT C12 3 C13 C11 H12 CONECT C11 4 C12 C9 1H11 2H11 CONECT C9 4 C11 C8 1HC9 2HC9 CONECT C8 3 C9 C10 C7 CONECT C10 4 C8 1H10 2H10 3H10 CONECT C7 3 C8 C6 HC7 CONECT C6 4 C7 C5 1HC6 2HC6 CONECT C5 4 C6 C3 1HC5 2HC5 CONECT C3 3 C5 C4 C2 CONECT C4 4 C3 1HC4 2HC4 3HC4 CONECT C2 3 C3 C1 HC2 CONECT C1 4 C2 O1 1HC1 2HC1 CONECT O1 2 C1 PA CONECT PA 4 O1 O1A O3A O2A CONECT O1A 2 PA OH1A CONECT O3A 2 PA PB CONECT O2A 1 PA CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB OH1B CONECT O2B 2 PB OH2B CONECT O3B 1 PB CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT HC7 1 C7 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 3HC4 1 C4 CONECT HC2 1 C2 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT OH1A 1 O1A CONECT OH1B 1 O1B CONECT OH2B 1 O2B END HET GRG 65 HETNAM GRG GERANYLGERANYL DIPHOSPHATE FORMUL GRG C20 H36 O7 P2 RESIDUE GRL 79 CONECT C11 4 C16 C12 O13 H11 CONECT C12 4 C11 C15 1H12 2H12 CONECT O1 2 C1 C14 CONECT C14 4 O1 C2 1H14 2H14 CONECT C15 4 C12 C1 C2 H15 CONECT C16 4 C11 C1 1H16 2H16 CONECT C2 4 C14 C15 1H2 2H2 CONECT C1 4 O1 C15 C16 H1 CONECT O13 2 C11 C21 CONECT C21 3 O13 O21 N21 CONECT C22 4 N21 C31 C23 H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 3 C23 C29 C25 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 O31 C32 H31 CONECT C32 4 C31 N31 1H32 2H32 CONECT C33 4 C34 N31 1H33 2H33 CONECT C34 4 C33 C36 C35 H34 CONECT C35 4 C34 1H35 2H35 3H35 CONECT C36 4 C34 1H36 2H36 3H36 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 1H3 2H3 CONECT O2 2 C3 HO2 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H1 1 C1 CONECT H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 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 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT HO31 1 O31 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H45 1 C45 CONECT H46 1 C46 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT HO2 1 O2 END HET GRL 79 HETNAM GRL (3AS,5R,6AR)-HEXAHYDRO-2H-CYCLOPENTA[B]FURAN-5-YL (2S, HETNAM 2 GRL 3S)-3-HYDROXY-4-(4-(HYDROXYMETHYL)-N- HETNAM 3 GRL ISOBUTYLPHENYLSULFONAMIDO)-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 1HC3 2HC3 3HC3 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 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 3HC3 1 C3 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT HC5' 1 C5' CONECT HC6' 1 C6' END HET GRO 21 HETNAM GRO R-2-PHENYL-PROPRIONIC ACID FORMUL GRO C9 H10 O2 RESIDUE GS 37 CONECT P 4 O1P S2P O3P O5* CONECT O1P 1 P CONECT S2P 2 P 2HSP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 1H2* 2H2* 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 3HOP 1 O3P CONECT 2HSP 1 S2P CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT *HO3 1 O3* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H8 1 C8 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 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 1H6 2H6 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 1H6 1 C6 CONECT 2H6 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 1H6 2H6 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 1H6 1 C6 CONECT 2H6 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 3CL 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 1H16 2H16 CONECT C20 4 C16 N18 1H20 2H20 CONECT N18 3 C15 C20 C21 CONECT C21 4 N18 C23 C22 H21 CONECT C23 4 C21 1H23 2H23 3H23 CONECT C22 3 C21 O25 N24 CONECT O25 1 C22 CONECT N24 3 C22 C26 C27 CONECT C26 4 N24 C28 1H26 2H26 CONECT C28 4 C26 O30 1H28 2H28 CONECT O30 2 C28 C29 CONECT C29 4 O30 C27 1H29 2H29 CONECT C27 4 N24 C29 1H27 2H27 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 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H21 1 C21 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 END HET GS5 52 HETNAM GS5 5-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2- HETNAM 2 GS5 OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1-BENZOTHIOPHENE-2- HETNAM 3 GS5 SULFONAMIDE FORMUL GS5 C19 H22 N3 O5 CL1 S2 RESIDUE GS6 52 CONECT CL 1 C1 CONECT C1 3CL 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 1H13 2H13 CONECT C14 4 C13 N2 1H14 2H14 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 1H17 2H17 3H17 CONECT C18 3 C16 O4 N3 CONECT O4 1 C18 CONECT N3 3 C18 C19 C23 CONECT C19 4 N3 C20 1H19 2H19 CONECT C20 4 C19 O5 1H20 2H20 CONECT O5 2 C20 C22 CONECT C22 4 O5 C23 1H22 2H22 CONECT C23 4 N3 C22 1H23 2H23 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 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H22 1 C22 CONECT 2H22 1 C22 END HET GS6 52 HETNAM GS6 6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2- HETNAM 2 GS6 OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1-BENZOTHIOPHENE-2- HETNAM 3 GS6 SULFONAMIDE FORMUL GS6 C19 H22 N3 O5 CL1 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 1H6 2H6 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 3HOS CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT 3HOS 1 O3S END HET GSA 28 HETNAM GSA O4-SULFONYLGALACTOSE FORMUL GSA C6 H12 O9 S1 RESIDUE GSB 50 CONECT N1 3 CA1 1HN1 2HN1 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 1HB1 2HB1 CONECT CG1 4 CB1 CD1 1HG1 2HG1 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 1HA3 2HA3 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO3 CONECT CB2 4 CA2 SG2 1HB2 2HB2 CONECT SG2 2 CB2 C' CONECT C' 4 SG2 C1' 1H' 2H' 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 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HA1 1 CA1 CONECT HO1 1 O12 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HN3 1 N3 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT HO3 1 O32 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 1H' 1 C' CONECT 2H' 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 1HN 2HN 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 1H1 2H1 CONECT C2 4 C1 1H2 2H2 3H2 CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 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 1H6 2H6 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 1H6 1 C6 CONECT 2H6 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 1H1 2H1 CONECT O11 2 C1 P CONECT O12 2 P C11 CONECT C2 4 C1 C3 O21 H2 CONECT C3 4 C2 O31 1H3 2H3 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 1H11 2H11 CONECT C12 4 C11 N C13 H12 CONECT N 3 C12 1HN 2HN CONECT C13 3 C12 O16 O15 CONECT O16 2 C13 HO6 CONECT O15 1 C13 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT HO1 1 O31 CONECT HO4 1 O14 CONECT HO2 1 O21 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H12 1 C12 CONECT 1HN 1 N CONECT 2HN 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 CA1 CG1 1HB1 2HB1 CONECT CG1 4 CB1 CD1 1HG1 2HG1 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT C1 3 CA1 O11 O12 CONECT O11 2 C1 H11 CONECT O12 1 C1 CONECT N1 3 CA1 1HN1 2HN1 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 1HB2 2HB2 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 1HA3 2HA3 CONECT C3 3 CA3 O31 O32 CONECT O31 2 C3 H31 CONECT O32 1 C3 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HA1 1 CA1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT H2S 1 O2S CONECT HN3 1 N3 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT H31 1 O31 CONECT H11 1 O11 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 N1 C6 C2 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 HN1 C7 CONECT C7 3 N1 O1 O2 CONECT O1 1 C7 CONECT C8 4 C2 1H8 2H8 C9 CONECT C9 4 C8 1H9 2H9 3H9 CONECT O2 2 C7 C10 CONECT C10 3 O2 C11 C18 CONECT C11 3 C10 H11 C12 CONECT C12 3 C11 H12 C13 CONECT C13 3 C12 N2 C17 CONECT N2 3 C13 C14 C15 CONECT C14 4 N2 1H14 2H14 3H14 CONECT C15 4 N2 H15 C16 N3 CONECT C16 4 C15 C17 C19 C20 CONECT C17 3 C13 C16 C18 CONECT C18 3 C10 C17 H18 CONECT C19 4 C16 1H19 2H19 3H19 CONECT C20 4 C16 1H20 2H20 C21 CONECT C21 4 C20 1H21 2H21 N3 CONECT N3 4 C15 C21 O3 C22 CONECT O3 1 N3 CONECT C22 4 N3 1H22 2H22 3H22 CONECT HN1 1 N1 CONECT H11 1 C11 CONECT H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 END HET GSG 55 HETSYN GSG GANSTIGMINE; (-)-(3AS,8AS,1S)-1,2,3,3A,8A-HEXAHYDRO-1, HETSYN 2 GSG 3A,8-TRIMETHYLPYRROLO[2,3-B]INDOL-5-OL-2'- HETSYN 3 GSG ETHYLPHENYLCARBAMATE N-OXIDE HYDROCHLORIDE HETNAM GSG 1S,3AS,8AS-TRIMETHYL-1-OXIDO-1,2,3,3A,8,8A- HETNAM 2 GSG HEXAHYDROPYRROLO[2,3-B]INDOL-5-YL 2- HETNAM 3 GSG ETHYLPHENYLCARBAMATE FORMUL GSG C22 H27 N3 O3 RESIDUE GSH 37 CONECT N1 3 CA1 1HN1 2HN1 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 2HB1 3HB1 CONECT CG1 4 CB1 CD1 2HG1 3HG1 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 2HB2 3HB2 CONECT SG2 2 CB2 HSG CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 1HA3 2HA3 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 H32 CONECT 2HB2 1 CB2 CONECT 3HB2 1 CB2 CONECT HSG 1 SG2 CONECT HA2 1 CA2 CONECT HN2 1 N2 CONECT 2HG1 1 CG1 CONECT 3HG1 1 CG1 CONECT 2HB1 1 CB1 CONECT 3HB1 1 CB1 CONECT HA1 1 CA1 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H12 1 O12 CONECT HN3 1 N3 CONECT 1HA3 1 CA3 CONECT 2HA3 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 41H23 2H23 3H23 S2 CONECT S2 4 C23 O5 O6 N4 CONECT O5 1 S2 CONECT O6 1 S2 CONECT N4 3 S2 H4 C22 CONECT C22 4 N4 1H22 2H22 C11 CONECT C11 4 C22 1H11 2H11 N3 CONECT N3 3 C11 C19 C18 CONECT C19 4 N3 H19 C20 C21 CONECT C20 4 C19 1H20 2H20 3H20 CONECT C21 4 C19 1H21 2H21 3H21 CONECT C18 3 N3 O4 C16 CONECT O4 1 C18 CONECT C16 4 C18 C17 N2 H16 CONECT C17 4 C16 1H17 2H17 3H17 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 1H13 2H13 CONECT C14 4 N2 C13 1H14 2H14 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 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT H4 1 N4 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 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) HETNAM 2 GSJ SULFONYL]AMINO]-ALPHA-METHYL-N-(1-METHYLETHYL)-N-[2- HETNAM 3 GSJ [(METHYLSULFONYL)AMINO]ETHYL]-2-OXO-, (ALPHAS,3S)- FORMUL GSJ C23 H31 N4 O6 CL1 S2 RESIDUE GSK 55 CONECT CL1 1 C1 CONECT C1 3CL1 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 1H13 2H13 CONECT C14 4 C13 N2 1H14 2H14 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 1H17 2H17 3H17 CONECT C18 3 C16 O4 N3 CONECT O4 1 C18 CONECT N3 3 C18 C19 C23 CONECT C19 4 N3 C20 1H19 2H19 CONECT C20 4 C19 O5 1H20 2H20 CONECT O5 2 C20 C22 CONECT C22 4 O5 C23 1H22 2H22 CONECT C23 4 N3 C22 1H23 2H23 CONECT H2 1 C2 CONECT H10 1 C10 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H1 1 N1 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H22 1 C22 CONECT 2H22 1 C22 END HET GSK 55 HETNAM GSK 6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-(4-MORPHOLINYL)-2- HETNAM 2 GSK OXO ETHYL]-2-OXO-3-PYRROLIDINYL}-2- HETNAM 3 GSK NAPHTHALENESULFONAMIDE FORMUL GSK C21 H24 N3 O5 CL1 S1 RESIDUE GSL 121 CONECT C17 4 C16 1H17 2H17 3H17 CONECT C16 4 C17 C15 1H16 2H16 CONECT C15 4 C16 C14 1H15 2H15 CONECT C14 4 C15 C13 1H14 2H14 CONECT C13 4 C14 C12 1H13 2H13 CONECT C12 4 C13 C11 1H12 2H12 CONECT C11 4 C12 C10 1H11 2H11 CONECT C10 4 C11 C9 1H10 2H10 CONECT C9 4 C10 C8 1H9 2H9 CONECT C8 4 C9 C7 1H8 2H8 CONECT C7 4 C8 C6 1H7 2H7 CONECT C6 4 C7 C5 1H6 2H6 CONECT C5 4 C6 C4 1H5 2H5 CONECT C4 4 C5 C3 1H4 2H4 CONECT C3 4 C4 C2 1H3 2H3 CONECT C2 4 C3 O C1 H2 CONECT O 2 C2 HO CONECT C1 4 C2 C N H1 CONECT C 4 C1 O1 1H 2H CONECT O1 2 C C29 CONECT C29 4 O1 O3 C30 H29 CONECT O3 2 C29 C28 CONECT C28 4 O3 C33 C34 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 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C38 1H27 2H27 CONECT C38 4 C27 C37 1H38 2H38 CONECT C37 4 C38 C36 1H37 2H37 CONECT C36 4 C37 C35 1H36 2H36 CONECT C35 4 C36 1H35 2H35 3H35 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H2 1 C2 CONECT HO 1 O CONECT H1 1 C1 CONECT 1H 1 C CONECT 2H 1 C CONECT H29 1 C29 CONECT H28 1 C28 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 HO7 1 O7 CONECT HN 1 N CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 END HET GSL 121 HETSYN GSL (2S,3R)-N-MYRISTOYL-1-O-(ALPHA-D-GALACTURONOSYL)-2-N- HETSYN 2 GSL OCTADECANE-3-OL HETNAM GSL (2S,3R)-3-HYDROXY-2-(TETRADECANOYLAMINO)OCTADECYL HETNAM 2 GSL ALPHA-D-GALACTOPYRANOSIDURONIC ACID FORMUL GSL C38 H73 N1 O9 RESIDUE GSM 40 CONECT O32 2 C3 H32 CONECT C3 3 O32 CA3 O31 CONECT O31 1 C3 CONECT CA3 4 C3 N3 1HA3 2HA3 CONECT N3 3 CA3 C2 HN3 CONECT C2 3 N3 CA2 O2 CONECT O2 1 C2 CONECT CA2 4 C2 CB2 N2 HA2 CONECT CB2 4 CA2 SG2 1HB2 2HB2 CONECT SG2 2 CB2 C4 CONECT C4 4 SG2 1H4 2H4 3H4 CONECT N2 3 CA2 CD1 HN2 CONECT CD1 3 N2 OE1 CG1 CONECT OE1 1 CD1 CONECT CG1 4 CD1 CB1 1HG1 2HG1 CONECT CB1 4 CG1 CA1 1HB1 2HB1 CONECT CA1 4 CB1 N1 C1 HA1 CONECT N1 3 CA1 1HN1 2HN1 CONECT C1 3 CA1 O11 O12 CONECT O11 2 C1 H11 CONECT O12 1 C1 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT HA2 1 CA2 CONECT HN2 1 N2 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT HA1 1 CA1 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H11 1 O11 CONECT HN3 1 N3 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT H32 1 O32 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 CA O CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 3 CA 1HN 2HN CONECT CB 4 CA CAG 1HB 2HB CONECT CAG 4 CB CAH 1HAG 2HAG 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 1HAL 2HAL 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 1HAR 2HAR CONECT CAS 3 CAR OAU OAT CONECT OAU 1 CAS CONECT OAT 1 CAS CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HAG 1 CAG CONECT 2HAG 1 CAG CONECT HAJ 1 NAJ CONECT HAK 1 CAK CONECT 1HAL 1 CAL CONECT 2HAL 1 CAL CONECT HAQ 1 NAQ CONECT 1HAR 1 CAR CONECT 2HAR 1 CAR END HET GSN 36 HETSYN GSN S-NITROSOGLUTATHIONE, S-NITROSO GAMMA- HETSYN 2 GSN GLUTAMYLCYSTEINYLGLYCINE HETNAM GSN 2-AMINO-5-[1-(CARBOXYLATOMETHYLCARBAMOYL)-2- HETNAM 2 GSN NITROSOSULFANYL-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 1HN 2HN CONECT CA 4 C N CB HA CONECT CB 4 CA CG 1HBC 2HBC CONECT CB2 4 SG2 CA2 1HB2 2HB2 CONECT SG2 2 CB2 CD2 CONECT CG 4 CB CD 1HGC 2HGC 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 1HA3 2HA3 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 1HD2 2HD2 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 HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HBC 1 CB CONECT 2HBC 1 CB CONECT 1HGC 1 CG CONECT 2HGC 1 CG CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT HA2 1 CA2 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT H2 1 N2 CONECT H3 1 N3 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT H32 1 O32 CONECT HF2 1 OF2 CONECT H22 1 C22 CONECT HG2 1 CG2 CONECT HL1 1 CL1 CONECT HL2 1 CL2 CONECT HM2 1 CM2 CONECT HZ 1 CZ END HET GSO 54 HETNAM GSO L-GAMMA-GLUTAMYL-S-[(2S)-2-HYDROXY-2-PHENYLETHYL]-L- HETNAM 2 GSO CYSTEINYLGLYCINE FORMUL GSO C18 H25 N3 O7 S1 RESIDUE GSP 48 CONECT PG 4 S1G O2G O3G O3B CONECT O3B 2 PG PB CONECT S1G 1 PG CONECT O2G 2 PG 2HOG CONECT O3G 2 PG 3HOG CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT PA 4 O1A O2A O3A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PB PA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H8 1 C8 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 2HOG 1 O2G CONECT 3HOG 1 O3G 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 3CL 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 1H16 2H16 CONECT C20 4 C16 N18 1H20 2H20 CONECT N18 3 C15 C20 C21 CONECT C21 4 N18 C23 C22 H21 CONECT C23 4 C21 1H23 2H23 3H23 CONECT C22 3 C21 O25 N24 CONECT O25 1 C22 CONECT N24 3 C22 C26 C27 CONECT C26 4 N24 C28 1H26 2H26 CONECT C28 4 C26 O30 1H28 2H28 CONECT O30 2 C28 C29 CONECT C29 4 O30 C27 1H29 2H29 CONECT C27 4 N24 C29 1H27 2H27 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 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H21 1 C21 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 END HET GSQ 53 HETNAM GSQ 5-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2- HETNAM 2 GSQ 5-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2- HETNAM 3 GSQ SULFONAMIDE FORMUL GSQ C19 H23 N4 O5 CL1 S1 RESIDUE GSR 54 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 1H2* 2H2* 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 H2 CA CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CA 4 N2 CB CJ HA CONECT CB 4 CA OB 1HB 2HB 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 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT *HO3 1 O3* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2 1 N2 CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 1H2* 2H2* 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 H2 CA CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CA 4 N2 CB CJ HA CONECT CB 4 CA OB 1HB 2HB 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 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT *HO3 1 O3* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2 1 N2 CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 1H1 2H1 C2 CONECT C2 3 C1 H2 C3 CONECT C3 3 C2 C10 C4 CONECT C10 4 C3 1H10 2H10 3H10 CONECT C4 4 C3 1H4 2H4 C5 CONECT C5 4 C4 1H5 2H5 C6 CONECT C6 3 C5 H6 C7 CONECT C7 3 C6 C9 C8 CONECT C9 4 C7 1H9 2H9 3H9 CONECT C8 4 C7 1H8 2H8 3H8 CONECT H1A 1 O1A CONECT H3A 1 O3A CONECT H3B 1 O3B CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H6 1 C6 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 END HET GST 39 HETSYN GST S-[(2E)-3,7-DIMETHYLOCTA-2,6-DIENYL] TRIHYDROGEN HETSYN 2 GST THIODIPHOSPHATE HETNAM GST GERANYL S-THIOLODIPHOSPHATE FORMUL GST C10 H20 O6 P2 S1 RESIDUE GSU 53 CONECT C2 3 N1 H2 N3 CONECT S 4 N10 O1S O2S O5* CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB HA C CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG 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* 1H5* 2H5* C4* CONECT C4* 4 C5* H4* O4* C3* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* H1* N9 C2* CONECT N9 3 C1* C8 C4 CONECT C4 3 N9 N3 C5 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 1HN6 2HN6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2* 4 C1* H2* O2* C3* CONECT O2* 2 C2* *HO2 CONECT C3* 4 C4* C2* H3* O3* CONECT O3* 2 C3* *HO3 CONECT HE1 1 OE1 CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT H10 1 N10 CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 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 36 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 1H1N 2H1N CONECT CB1 4 CA1 CG1 1HB1 2HB1 CONECT CG1 4 CB1 CD1 1HG1 2HG1 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 1HB2 2HB2 CONECT SG2 1 CB2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 H3 CONECT CA3 4 N3 C3 1HA3 2HA3 CONECT C3 3 CA3 O31 O32 CONECT O31 2 C3 H31 CONECT O32 1 C3 CONECT H11 1 O11 CONECT HA1 1 CA1 CONECT 1H1N 1 N1 CONECT 2H1N 1 N1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT H3 1 N3 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT H31 1 O31 END HET GSW 36 HETSYN GSW GLUTATHIONE HETNAM GSW D-GAMMA-GLUTAMYL-L-CYSTEINYLGLYCINE FORMUL GSW C10 H16 N3 O6 S1 RESIDUE GT9 41 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA SG 1HB 2HB 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 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 1H9 2H9 3H9 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HXT 1 OXT CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 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 1HN2 2HN2 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 1H7 2H7 3H7 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 AHO3 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 1H5A 2H5A CONECT O4A 2 C1A C4A CONECT O2A 2 C2A AHO2 CONECT P1 4 O11 O12 O13 O15 CONECT O11 1 P1 CONECT O12 2 P1 2H12 CONECT O13 2 P1 P2 CONECT O15 2 C5A P1 CONECT P2 4 O13 O22 O21 O23 CONECT O22 2 P2 2H22 CONECT O21 1 P2 CONECT O23 2 P2 P3 CONECT P3 4 O23 O32 O31 O33 CONECT O32 2 P3 2H32 CONECT O31 1 P3 CONECT O33 2 P3 C5B CONECT C5B 4 O33 C4B 1H5B 2H5B CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B BHO3 CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B BHO2 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 1HN6 2HN6 CONECT N1C 2 C6C C2C CONECT C2C 3 N1C N3C H2C CONECT N3C 2 C2C C4C CONECT C4C 3 N9C C5C N3C CONECT 2H32 1 O32 CONECT 2H22 1 O22 CONECT 2H12 1 O12 CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT H4A 1 C4A CONECT H3A 1 C3A CONECT AHO3 1 O3A CONECT H2A 1 C2A CONECT AHO2 1 O2A CONECT H1A 1 C1A CONECT H8 1 C8 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT BHO3 1 O3B CONECT H2B 1 C2B CONECT BHO2 1 O2B CONECT H1B 1 C1B CONECT H8C 1 C8C CONECT H2C 1 C2C CONECT 1HN6 1 N6C CONECT 2HN6 1 N6C CONECT 1H5B 1 C5B CONECT 2H5B 1 C5B 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 1HN1 2HN1 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 1HB1 2HB1 CONECT CG1 4 CB1 CD1 1HG1 2HG1 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 1HB2 2HB2 CONECT SG2 2 CB2 C' CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 1HA3 2HA3 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO3 CONECT C' 4 SG2 C1' 1H' 2H' CONECT C1' 3 C' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' N41 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 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HA1 1 CA1 CONECT HO1 1 O12 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT HN3 1 N3 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT HO3 1 O32 CONECT 1H' 1 C' CONECT 2H' 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 1HN1 2HN1 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 HO12 CONECT CB1 4 CA1 CG1 1HB1 2HB1 CONECT CG1 4 CB1 CD1 1HG1 2HG1 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 1HB2 2HB2 CONECT SG2 2 CB2 C1' CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 1HA3 2HA3 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO32 CONECT C1' 4 SG2 C6' C2' H1' CONECT C2' 3 C1' C3' N2' CONECT N2' 3 C2' O21 O22 CONECT O21 1 N2' CONECT O22 1 N2' CONECT C3' 3 C2' C4' H3' CONECT C4' 4 C3' C5' N4' 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 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HA1 1 CA1 CONECT HO12 1 O12 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT HN3 1 N3 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT HO32 1 O32 CONECT H1' 1 C1' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' END HET GTD 55 HETSYN GTD (S)-2-AMINO-5-((R)-1-(CARBOXYMETHYLAMINO)-1-OXO-3-(2, HETSYN 2 GTD 4,6-TRINITROCYCLOHEXA-2,5-DIENYLTHIO)PROPAN-2-YLAMINO) HETSYN 3 GTD -5-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 O5*A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PB PG CONECT N9A 3 C8A C4A C1*A CONECT C8A 3 N9A N7A H8 CONECT N7A 3 C8A C7MA C5A CONECT C7MA 4 N7A 1HC7 2HC7 3HC7 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 1HN2 2HN2 CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O5*A 2 PA C5*A CONECT C5*A 4O5*A C4*A 1H5* 2H5* CONECT C4*A 4C5*A O4*A C3*A H4* CONECT O4*A 2C4*A C1*A CONECT C3*A 4C4*A O3*A C2*A H3* CONECT O3*A 2C3*A *HO3 CONECT C2*A 4C3*A O2*A C1*A H2* CONECT O2*A 2C2*A *HO2 CONECT C1*A 4 N9A O4*A C2*A H1* CONECT PG 4 O3B O1G O2G O5*B CONECT O1G 1 PG CONECT O2G 2 PG 2HOG CONECT O5*B 2 PG C5*B CONECT C5*B 4O5*B C4*B 1H5B 2H5B CONECT C4*B 4C5*B O4*B C3*B H4B CONECT O4*B 2C4*B C1*B CONECT C3*B 4C4*B O3*B C2*B H3B CONECT O3*B 2C3*B OH3B CONECT C2*B 4C3*B O2*B C1*B H2B CONECT O2*B 2C2*B OH2B CONECT C1*B 4O4*B C2*B N9B H1B CONECT N9B 3C1*B 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 NH1B CONECT C2B 3 N1B N2B N3B CONECT N2B 3 C2B 1H2B 2H2B CONECT N3B 2 C2B C4B CONECT C4B 3 N9B C5B N3B CONECT HN1 1 N1A CONECT 1HN2 1 N2A CONECT 2HN2 1 N2A CONECT 1HC7 1C7MA CONECT 2HC7 1C7MA CONECT 3HC7 1C7MA CONECT H8 1 C8A CONECT H1* 1C1*A CONECT *HO2 1O2*A CONECT *HO3 1O3*A CONECT H2* 1C2*A CONECT H3* 1C3*A CONECT H4* 1C4*A CONECT 1H5* 1C5*A CONECT 2H5* 1C5*A CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 2HOG 1 O2G CONECT 1H5B 1C5*B CONECT 2H5B 1C5*B CONECT H4B 1C4*B CONECT H1B 1C1*B CONECT H2B 1C2*B CONECT H3B 1C3*B CONECT OH3B 1O3*B CONECT OH2B 1O2*B CONECT H8B 1 C8B CONECT 1H2B 1 N2B CONECT 2H2B 1 N2B CONECT NH1B 1 N1B 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 1HN1 2HN1 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 1HG 2HG 3HG 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 1H6 2H6 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 1H12 2H12 CONECT O10 2 C12 HOA CONECT C13 3 N O11 C14 CONECT O11 1 C13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT HN 1 N CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 3HG 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 1H6 1 C6 CONECT 2H6 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 1H12 1 C12 CONECT 2H12 1 C12 CONECT HOA 1 O10 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 END HET GTH 65 HETSYN GTH GLYCOSYLATED THREONINE HETNAM GTH 3-O-GLUCOPYRANOSYL-THREONINE-[2-DEOXY-2-ACETAMIDO- HETNAM 2 GTH GLUCOPYRANOSIDE] 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 1H6C 2H6C 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 HB 1 C5 CONECT HC 1 O3 CONECT H4 1 C4 CONECT HD 1 O4 CONECT 1H6C 1 C6 CONECT 2H6C 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- HETNAM 2 GTL PIPERIDINONE FORMUL GTL C6 H12 N2 O5 RESIDUE GTM 27 CONECT C1 4 O1 H1 C2 O5 CONECT C2 4 C1 O2 H2 C3 CONECT C3 4 C2 O3 H3 C4 CONECT C4 4 C3 S4 H4 C5 CONECT C5 4 C4 O5 H5 C6 CONECT C6 4 C5 1H6C 2H6C O6 CONECT C7 41H7C 2H7C 3H7C O1 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 H6 1 O6 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H3 1 C3 CONECT HA 1 O3 CONECT H2 1 C2 CONECT HB 1 O2 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 3H7C 1 C7 CONECT HS4 1 S4 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 O1G O2G O3G N3B CONECT N3B 3 PG PB H3B CONECT O1G 1 PG CONECT O2G 2 PG 2HOG CONECT O3G 2 PG 3HOG CONECT PB 4 N3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT PA 4 O1A O2A O3A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PB PA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* O3* C2* 1H3* CONECT O3* 2 C3* 2H3* CONECT C2* 4 C3* O2* C1* 1H2* CONECT O2* 2 C2* 2H2* 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 1H2 2H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOG 1 O2G CONECT 3HOG 1 O3G CONECT 2HOB 1 O2B CONECT 2HOA 1 O2A CONECT H3B 1 N3B CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT 1H3* 1 C3* CONECT 2H3* 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 O2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H1 1 N1 CONECT 1H2 1 N2 CONECT 2H2 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 2HOG CONECT O3G 2 PG 3HOG CONECT C3B 4 PG PB 1H3B 2H3B CONECT PB 4 C3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOG 1 O2G CONECT 3HOG 1 O3G CONECT 1H3B 1 C3B CONECT 2H3B 1 C3B CONECT 2HOB 1 O2B CONECT 2HOA 1 O2A CONECT 1H5* 1 C5* CONECT 2H5* 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 1HN2 1 N2 CONECT 2HN2 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 2HOG CONECT O3G 2 PG 3HOG CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOG 1 O2G CONECT 3HOG 1 O3G CONECT 2HOB 1 O2B CONECT 2HOA 1 O2A CONECT 1H5* 1 C5* CONECT 2H5* 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 1HN2 1 N2 CONECT 2HN2 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 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 HO6 1 O62 END HET GTR 23 HETNAM GTR GALACTURONIC ACID FORMUL GTR C6 H10 O7 RESIDUE GTS 40 CONECT N1 3 CA1 1HN1 2HN1 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 1HB1 2HB1 CONECT CG1 4 CB1 CD1 1HG1 2HG1 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 1HB2 2HB2 CONECT SG2 4 CB2 O1S O2S O3S CONECT O1S 1 SG2 CONECT O2S 1 SG2 CONECT O3S 2 SG2 3HOS CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 1HA3 2HA3 CONECT C3 3 CA3 O31 O32 CONECT O31 2 C3 HO3 CONECT O32 1 C3 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT HA2 1 CA2 CONECT HN2 1 N2 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT HA1 1 CA1 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HN3 1 N3 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT HO2 1 O12 CONECT HO3 1 O31 CONECT 3HOS 1 O3S END HET GTS 40 HETNAM GTS GLUTATHIONE SULFONIC ACID FORMUL GTS C10 H17 N3 O9 S1 RESIDUE GTT 38 CONECT N1 4 CA1 1HN1 2HN1 3HN1 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 1HB1 2HB1 CONECT CG1 4 CB1 CD1 1HG1 2HG1 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 1HB2 2HB2 CONECT SG2 2 CB2 HSG CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 1HA3 2HA3 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO3 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT HA2 1 CA2 CONECT HN2 1 N2 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT HA1 1 CA1 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 3HN1 1 N1 CONECT HN3 1 N3 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT HSG 1 SG2 CONECT HO2 1 O12 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 1HN1 2HN1 3HN1 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 1HB1 2HB1 CONECT CG1 4 CB1 CD1 1HG1 2HG1 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 1HB2 2HB2 CONECT SG2 2 CB2 C1S CONECT C1S 4 SG2 C2S 1HS1 2HS1 CONECT C2S 4 C1S C3S 1HS2 2HS2 CONECT C3S 4 C2S C4S 1HS3 2HS3 CONECT C4S 4 C3S C5S 1HS4 2HS4 CONECT C5S 4 C4S C6S 1HS5 2HS5 CONECT C6S 4 C5S 1HS6 2HS6 3HS6 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 1HA3 2HA3 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO3 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 3HN1 1 N1 CONECT HA1 1 CA1 CONECT HO2 1 O12 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 1HS1 1 C1S CONECT 2HS1 1 C1S CONECT 1HS2 1 C2S CONECT 2HS2 1 C2S CONECT 1HS3 1 C3S CONECT 2HS3 1 C3S CONECT 1HS4 1 C4S CONECT 2HS4 1 C4S CONECT 1HS5 1 C5S CONECT 2HS5 1 C5S CONECT 1HS6 1 C6S CONECT 2HS6 1 C6S CONECT 3HS6 1 C6S CONECT HN3 1 N3 CONECT 1HA3 1 CA3 CONECT 2HA3 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 1HN1 2HN1 CONECT CA1 4 N1 CB1 HA1 C1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 H12 CONECT CB1 4 CA1 CG1 1HB1 2HB1 CONECT CG1 4 CB1 CD1 1HG1 2HG1 CONECT CD1 3 CG1 N2 OE1 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 HA2 CB2 CONECT C2 3 CA2 N3 O2 CONECT O2 1 C2 CONECT CB2 4 CA2 1HB2 2HB2 SG2 CONECT SG2 2 CB2 C1S CONECT C1S 4 SG2 1H1S 2H1S C2S CONECT C2S 4 C1S 1H2S 2H2S C3S CONECT C3S 4 C2S 1H3S 2H3S C4S CONECT C4S 4 C3S 1H4S 2H4S C5S CONECT C5S 4 C4S 1H5S 2H5S C6S CONECT C6S 4 C5S 1H6S 2H6S C7S CONECT C7S 4 C6S 1H7S 2H7S C8S CONECT C8S 4 C7S 1H8S 2H8S 3H8S CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 1HA3 2HA3 CONECT C3 3 CA3 O31 O32 CONECT O31 2 C3 H31 CONECT O32 1 C3 CONECT H31 1 O31 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT HN3 1 N3 CONECT HA2 1 CA2 CONECT HN2 1 N2 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT HA1 1 CA1 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H12 1 O12 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 1H1S 1 C1S CONECT 2H1S 1 C1S CONECT 1H2S 1 C2S CONECT 2H2S 1 C2S CONECT 1H3S 1 C3S CONECT 2H3S 1 C3S CONECT 1H4S 1 C4S CONECT 2H4S 1 C4S CONECT 1H5S 1 C5S CONECT 2H5S 1 C5S CONECT 1H6S 1 C6S CONECT 2H6S 1 C6S CONECT 1H7S 1 C7S CONECT 2H7S 1 C7S CONECT 1H8S 1 C8S CONECT 2H8S 1 C8S CONECT 3H8S 1 C8S 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 1H6 2H6 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 1H6 1 C6 CONECT 2H6 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- HETNAM 2 GTZ TETRAZOLO[1,5-A]PIPERIDINE FORMUL GTZ C6 H10 N4 O4 RESIDUE GU0 33 CONECT O1 2 C1 HO1 CONECT C1 4 O1 O5 C2 H1 CONECT C2 4 C1 C3 O2 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 C4 O3 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 1H6 2H6 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 H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT H2 1 C2 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 O5 H1 C2 CONECT C2 4 C1 H2 O2 C3 CONECT O2 2 C2 C7 CONECT C7 4 O2 1H7 2H7 3H7 CONECT C3 4 C2 H3 O3 C4 CONECT O3 2 C3 C8 CONECT C8 4 O3 1H8 2H8 3H8 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 H5 C4 CONECT C6 3 C5 O38 O37 CONECT O38 2 C6 H38 CONECT O37 1 C6 CONECT C4 4 C3 C5 H4 O4 CONECT O4 2 C4 HO4 CONECT H38 1 O38 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT H3 1 C3 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 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 1H7 2H7 3H7 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 C8 CONECT C8 4 O3 1H8 2H8 3H8 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H5 1 C5 CONECT H48 1 O48 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 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 O6 O51 O52 CONECT O51 1 S6 CONECT O52 1 S6 CONECT O6 2 S6 C6 CONECT C6 4 O6 C5 1H6 2H6 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 1H8 2H8 3H8 CONECT C2 4 C1 C3 O2 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 C4 O3 H3 CONECT O3 2 C3 C7 CONECT C7 4 O3 1H7 2H7 3H7 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT H1 1 C1 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT H2 1 C2 END HET GU3 36 HETNAM GU3 METHYL 3-O-METHYL-2,6-DI-O-SULFONATO-ALPHA-D- HETNAM 2 GU3 GLUCOPYRANOSIDE 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 1H6 2H6 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 1H6 1 C6 CONECT 2H6 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 1H7 2H7 3H7 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 C8 CONECT C8 4 O3 1H8 2H8 3H8 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 1H6 2H6 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 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 O5 C2 H1 CONECT C2 4 C1 C3 O2 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 C4 O3 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 1H6 2H6 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 H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT H2 1 C2 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C10 4 N7 C11 1H10 2H10 CONECT C11 4 C10 N12 1H11 2H11 CONECT N12 3 C11 C13 H12 CONECT C13 4 N12 C14 C16 H13 CONECT C14 4 C13 O15 1H14 2H14 CONECT O15 2 C14 H15 CONECT C16 4 C13 O17 1H16 2H16 CONECT O17 2 C16 H17 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN1 1 N1 CONECT HC8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H12 1 N12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H15 1 O15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 O17 END HET GU7 35 HETNAM GU7 2-AMINO-7-[2-(2-HYDROXY-1-HYDROXYMETHYL-ETHYLAMINO)- HETNAM 2 GU7 ETHYL]-1,7-DIHYDRO-PURIN-6-ONE FORMUL GU7 C10 H16 N6 O3 RESIDUE GU8 33 CONECT C9 4 O6 1H9 2H9 3H9 CONECT O6 2 C9 C6 CONECT C6 4 O6 C5 1H6 2H6 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 1H7 2H7 3H7 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C8 CONECT C8 4 O3 1H8 2H8 3H8 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT H3 1 C3 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 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 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT O5 2 C5 C1 CONECT C6 4 C5 O6 1H6 2H6 CONECT O6 2 C6 C9 CONECT C9 4 O6 1H9 2H9 3H9 CONECT C3 4 C4 C2 O3 H3 CONECT O3 2 C3 C8 CONECT C8 4 O3 1H8 2H8 3H8 CONECT C2 4 C3 C1 O2 H2 CONECT O2 2 C2 C7 CONECT C7 4 O2 1H7 2H7 3H7 CONECT C1 4 O5 C2 O1 H1 CONECT O1 2 C1 HO1 CONECT O4 2 C4 HO4 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT H3 1 C3 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT H4 1 C4 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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 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 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* O2* 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* 1H5* 2H5* CONECT O5* 2 C5* PA CONECT PA 4 O5* O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB 2HOB 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' 1H6' 2H6' 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 H1* 1 C1* CONECT H2* 1 C2* CONECT *HO2 1 O2* CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 'HO2 1 O2' CONECT 'HO3 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 C6 F1 O C4 CONECT C2 4 C1 H2 O2 C3 CONECT F1 1 C5 CONECT O2 2 C2 HO2 CONECT C3 4 C2 H3 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 H4 O4 CONECT O4 2 C4 HO4 CONECT C6 4 C5 O6 1H6 2H6 CONECT O6 2 C6 HO6 CONECT O 2 C5 C1 CONECT C1 4 C2 O H1 F2 CONECT F2 1 C1 CONECT HO6 1 O6 CONECT 1H6 1 C6 CONECT 2H6 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 HO4 1 O4 END HET GUL 23 HETNAM GUL 5-FLUORO-BETA-L-GULOSYL FLUORIDE FORMUL GUL C6 H10 O5 F2 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 1H10 2H10 3H10 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 1H16 2H16 CONECT O5 2 C16 HO5 CONECT C17 3 N1 O6 C18 CONECT O6 1 C17 CONECT C18 4 C17 1H18 2H18 3H18 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 1H24 2H24 CONECT O11 2 C24 HOB CONECT C25 3 N2 O12 C26 CONECT O12 1 C25 CONECT C26 4 C25 1H26 2H26 3H26 CONECT O13 2 C21 HOD CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 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 1H16 1 C16 CONECT 2H16 1 C16 CONECT HO5 1 O5 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 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 1H24 1 C24 CONECT 2H24 1 C24 CONECT HOB 1 O11 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 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 H1 C2 O1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 H2 O2 C3 CONECT O2 2 C2 HO2 CONECT C3 4 C2 H3 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 4 C3 H4 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 4 O5 C4 H5 C6 CONECT C6 4 C5 1H6 2H6 O6 CONECT O6 2 C6 HO6 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO6 1 O6 CONECT HO2 1 O2 END HET GUP 24 HETNAM GUP BETA-L-GULOPYRANOSIDE FORMUL GUP C6 H12 O6 RESIDUE GUR 16 CONECT C1 3 N1 N2 O1 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' N2' O1' 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 GVE 19 CONECT N 31HN 2HN CA CONECT CA 4 N 1HA 2HA CB CONECT CB 4 CA 1HB 2HB CG CONECT CG 4 CB 1HG 2HG CD CONECT CD 3 CG OE2 OE1 CONECT OE1 2 CD CH3 CONECT OE2 1 CD CONECT CH3 4 OE1 1HH3 2HH3 3HH3 CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HH3 1 CH3 CONECT 2HH3 1 CH3 CONECT 3HH3 1 CH3 END HET GVE 19 HETNAM GVE METHYL 4-AMINOBUTANOATE FORMUL GVE C5 H11 N1 O2 RESIDUE GW3 39 CONECT C1 3 C2 C8 N6 CONECT C2 3 C1 C13 C3 CONECT C3 3 C2 N7 N4 CONECT N4 2 C3 C5 CONECT C5 3 N4 N19 N6 CONECT N6 2 C1 C5 CONECT N7 3 C3 1HN7 2HN7 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 1HN9 2HN9 CONECT C25 4 N16 C34 C27 H25 CONECT C27 4 C25 C30 1H27 2H27 CONECT C30 4 C27 1H30 2H30 3H30 CONECT C34 4 C25 C37 1H34 2H34 CONECT C37 4 C34 1H37 2H37 3H37 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1HN7 1 N7 CONECT 2HN7 1 N7 CONECT 1HN9 1 N19 CONECT 2HN9 1 N19 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H25 1 C25 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 END HET GW3 39 HETSYN GW3 GW345 HETNAM GW3 7-(1-ETHYL-PROPYL)-7H-PYRROLO-[3,2-F]QUINAZOLINE-1,3- HETNAM 2 GW3 DIAMINE 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 C4 C2 CONECT C2 4 C3 1H2 2H2 C1 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C4 3 C3 C11 C5 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 H6 C7 CONECT C7 3 C6 H7 C8 CONECT C8 3 C7 H8 C9 CONECT C9 3 C8 H9 C10 CONECT C10 3 C5 C9 H10 CONECT C11 3 C4 C12 C19 CONECT C19 3 C11 H19 C18 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 HO2 1 O2 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 END HET GW5 49 HETSYN GW5 GW5638, DPC 974 HETNAM GW5 (2E)-3-{4-[(1E)-1,2-DIPHENYLBUT-1-ENYL]PHENYL}ACRYLIC HETNAM 2 GW5 ACID FORMUL GW5 C25 H22 O2 RESIDUE GWB 37 CONECT CA 2 O4 CB CONECT CB 2 CA CC CONECT CC 4 CB CE CD HC CONECT CD 4 CC CE 1HD 2HD CONECT CE 4 CC CD 1HE 2HE CONECT N1 3 C6 C2 HN1 CONECT C6 3 N1 C5 O2 CONECT O2 1 C6 CONECT C5 3 C6 C11 C4 CONECT C4 3 C5 C3 O4 CONECT O4 2 CA C4 CONECT C2 3 N1 C10 C3 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 1H12 2H12 3H12 CONECT C13 4 C11 1H13 2H13 3H13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT H11 1 C11 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H7 1 C7 CONECT HC 1 CC CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 1HD 1 CD CONECT 2HD 1 CD END HET GWB 37 HETNAM GWB 4-[(CYCLOPROPYLETHYNYL)OXY]-6-FLUORO-3- HETNAM 2 GWB ISOPROPYLQUINOLIN-2(1H)-ONE FORMUL GWB C17 H16 N1 O2 F1 RESIDUE GXL 24 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 O2 C3 HA CONECT C3 4 C2 O3 C4 H3 CONECT C4 4 C3 O4 C5 H4 CONECT C5 4 C4 O5 C6 H5 CONECT C6 4 C5 O6 1H6C 2H6C 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 H2 1 O2 CONECT HA 1 C2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT HB 1 O1 CONECT HC 1 O3 CONECT H4 1 C4 CONECT HD 1 O4 CONECT H5 1 C5 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 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 1HN 2HN CONECT SG1 2 CB1 HG1 CONECT CB1 4 SG1 CA1 1HB1 2HB1 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 CA2 O2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C 1HA3 2HA3 CONECT CB2 3 CA2 CG2 HB2 CONECT CG2 3 CB2 CD2 CD1 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 1HN 1 N CONECT 2HN 1 N CONECT HA1 1 CA1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT HG1 1 SG1 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 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT HXT 1 OXT END HET GYC 37 HETSYN GYC CHROMOPHORE (CYS-TYR-GLY) HETNAM GYC [(4Z)-2-[(1R)-1-AMINO-2-MERCAPTOETHYL]-4-(4- HETNAM 2 GYC HYDROXYBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1- HETNAM 3 GYC 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 1H6C 2H6C CONECT C7 4 O1 1H7C 2H7C 3H7C 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 HA 1 O2 CONECT H4 1 C4 CONECT HB 1 O3 CONECT H5 1 C5 CONECT HC 1 O4 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT H6 1 O6 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 3H7C 1 C7 END HET GYP 27 HETSYN GYP ALPHA-METHYL-D-GLUCOPYRANOSIDE HETNAM GYP METHYL-ALPHA-D-GLUCOPYRANOSIDE FORMUL GYP C7 H14 O6 RESIDUE GZZ 66 CONECT NH1 2 CZ1 HHN1 CONECT NH2 3 CZ1 1HH2 2HH2 CONECT CZ1 3 NH1 NH2 NE1 CONECT NE1 3 CZ1 C1 EHN1 CONECT C1 4 NE1 C2 1HC1 2HC1 CONECT C2 4 C1 C3 1HC2 2HC2 CONECT C3 4 C2 C4 1HC3 2HC3 CONECT C4 4 C3 C5 1HC4 2HC4 CONECT C5 4 C4 C6 1HC5 2HC5 CONECT C6 4 C5 C7 1HC6 2HC6 CONECT C7 4 C6 C8 1HC7 2HC7 CONECT C8 4 C7 N9 1HC8 2HC8 CONECT N9 3 C8 C10 9HN CONECT C10 4 N9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 NE2 1H17 2H17 CONECT NE2 3 C17 CZ2 EHN2 CONECT CZ2 3 NE2 NH3 NH4 CONECT NH3 3 CZ2 1HH3 2HH3 CONECT NH4 2 CZ2 HHN4 CONECT HHN1 1 NH1 CONECT 1HH2 1 NH2 CONECT 2HH2 1 NH2 CONECT EHN1 1 NE1 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 9HN 1 N9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT EHN2 1 NE2 CONECT 1HH3 1 NH3 CONECT 2HH3 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] HETNAM 2 GZZ OCTYL}GUANIDINE FORMUL GZZ C18 H41 N7 RESIDUE H 1 CONECT H 0 END HET H 1 HETNAM H ETNAM H HYDROGEN ATOM FORMUL H H1 RESIDUE H12 44 CONECT CA 4 O4 CF CB HA CONECT CB 4 CA CC 1HB 2HB CONECT CC 4 CB CD 1HC 2HC CONECT CD 4 CC CE 1HD 2HD CONECT CE 4 CD CF 1HE 2HE CONECT CF 4 CA CE 1HF 2HF CONECT N1 3 C6 C2 HN1 CONECT C6 3 N1 C5 O2 CONECT O2 1 C6 CONECT C5 3 C6 C11 C4 CONECT C4 3 C5 C3 O4 CONECT O4 2 CA C4 CONECT C2 3 N1 C10 C3 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 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 1H13 2H13 3H13 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H7 1 C7 CONECT HA 1 CA CONECT 1HF 1 CF CONECT 2HF 1 CF CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HC 1 CC CONECT 2HC 1 CC CONECT 1HB 1 CB CONECT 2HB 1 CB END HET H12 44 HETNAM H12 6-CHLORO-4-(CYCLOHEXYLOXY)-3-PROPYLQUINOLIN-2(1H)-ONE FORMUL H12 C18 H22 N1 O2 CL1 RESIDUE H16 44 CONECT CA 4 S4 CF CB HA CONECT CB 4 CA CC 1HB 2HB CONECT CC 4 CB CD 1HC 2HC CONECT CD 4 CC CE 1HD 2HD CONECT CE 4 CD CF 1HE 2HE CONECT CF 4 CA CE 1HF 2HF CONECT N1 3 C6 C2 HN1 CONECT C6 3 N1 C5 O2 CONECT O2 1 C6 CONECT C5 3 C6 C11 C4 CONECT C4 3 C5 C3 S4 CONECT S4 2 CA C4 CONECT C2 3 N1 C10 C3 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 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 1H13 2H13 3H13 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H7 1 C7 CONECT HA 1 CA CONECT 1HF 1 CF CONECT 2HF 1 CF CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HC 1 CC CONECT 2HC 1 CC CONECT 1HB 1 CB CONECT 2HB 1 CB END HET H16 44 HETNAM H16 6-CHLORO-4-(CYCLOHEXYLSULFANYL)-3-PROPYLQUINOLIN-2(1H) HETNAM 2 H16 -ONE FORMUL H16 C18 H22 N1 O1 CL1 S1 RESIDUE H18 45 CONECT CA 4 S4 CF CB HA CONECT CB 4 CA CC 1HB 2HB CONECT CC 4 CB CD 1HC 2HC CONECT CD 4 CC CE 1HD 2HD CONECT CE 4 CD CF 1HE 2HE CONECT CF 4 CA CE 1HF 2HF CONECT N1 3 C6 C2 HN1 CONECT C6 3 N1 C5 O2 CONECT O2 1 C6 CONECT C5 3 C6 C11 C4 CONECT C4 3 C5 C3 S4 CONECT S4 3 CA C4 OS CONECT C2 3 N1 C10 C3 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 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 1H13 2H13 3H13 CONECT OS 1 S4 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H7 1 C7 CONECT HA 1 CA CONECT 1HF 1 CF CONECT 2HF 1 CF CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HC 1 CC CONECT 2HC 1 CC CONECT 1HB 1 CB CONECT 2HB 1 CB END HET H18 45 HETNAM H18 6-CHLORO-4-(CYCLOHEXYLSULFINYL)-3-PROPYLQUINOLIN-2(1H) HETNAM 2 H18 -ONE FORMUL H18 C18 H22 N1 O2 CL1 S1 RESIDUE H1D 33 CONECT O 2 C HO CONECT C 3 O CA OXT CONECT OXT 1 C CONECT CA 4 C N CB HA CONECT N 3 CA 1HN 2HN CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB SD 1HG 2HG CONECT SD 2 CG C5 CONECT C5 4 SD C4 1H5 2H5 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1H5 1 C5 CONECT 2H5 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 CONECT HO 1 O END HET H1D 33 HETNAM H1D (2S)-2-AMINO-4-[(2R,3S)-2,3-DIHYDROXY-3-N- HETNAM 2 H1D HYDROXYCARBAMOYL-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 1H2A 2H2A 3H2A 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 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT H4 1 C4 CONECT H6 1 C6 CONECT H5 1 C5 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] HETNAM 2 H1L OXY}PHENOXY)PROPANOIC ACID FORMUL H1L C15 H11 N1 O4 CL1 F3 RESIDUE H1N 68 CONECT CAJ 4 CAL NAI 1HAJ 2HAJ CONECT CAL 4 CAJ CAW 1HAL 2HAL CONECT CAW 4 CAL CAV 1HAW 2HAW CONECT CAV 4 CAW CAK 1HAV 2HAV CONECT CAK 4 CAV NAI 1HAK 2HAK CONECT NAI 3 CAJ CAK CAH CONECT CAH 4 NAI CAG 1HAH 2HAH 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 3 CAO CBC CBJ 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 1HAX 2HAX CONECT CAT 4 CAX 1HAT 2HAT 3HAT CONECT 1HAJ 1 CAJ CONECT 2HAJ 1 CAJ CONECT 1HAL 1 CAL CONECT 2HAL 1 CAL CONECT 1HAW 1 CAW CONECT 2HAW 1 CAW CONECT 1HAV 1 CAV CONECT 2HAV 1 CAV CONECT 1HAK 1 CAK CONECT 2HAK 1 CAK CONECT 1HAH 1 CAH CONECT 2HAH 1 CAH CONECT HAS 1 CAS CONECT HAF 1 CAF CONECT HAR 1 CAR CONECT HAE 1 CAE CONECT HAM 1 CAM CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HBB 1 CBB CONECT HBI 1 NBI CONECT HBG 1 CBG CONECT HBF 1 CBF CONECT HAZ 1 NAZ CONECT 1HAX 1 CAX CONECT 2HAX 1 CAX CONECT 1HAT 1 CAT CONECT 2HAT 1 CAT CONECT 3HAT 1 CAT END HET H1N 68 HETSYN H1N HESPERIDIN HETNAM H1N N-[2-OXO-3-((E)-PHENYL{[4-(PIPERIDIN-1-YLMETHYL) HETNAM 2 H1N PHENYL]IMINO}METHYL)-2,6-DIHYDRO-1H-INDOL-5-YL] HETNAM 3 H1N ETHANESULFONAMIDE FORMUL H1N C29 H31 N4 O3 S1 RESIDUE H1S 50 CONECT C1 4 O3 C2 C4 H1 CONECT C2 4 C1 C6 O5 H2 CONECT O3 2 C1 C7 CONECT C4 4 C1 C8 O9 H4 CONECT O5 2 C2 C10 CONECT C6 4 C2 O11 1H6 2H6 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 C27 C24 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 H24 1 C24 CONECT H17 1 C17 CONECT H25 1 O25 CONECT H12 1 C12 CONECT H7 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H10 1 C10 CONECT H15 1 O15 CONECT H8 1 C8 CONECT H14 1 N14 CONECT H4 1 C4 CONECT HO9 1 O9 END HET H1S 50 HETNAM H1S HEPARIN DISACCHARIDE I-S FORMUL H1S C12 H15 N1 O19 S3 RESIDUE H20 44 CONECT CA 4 O4 CF CB HA CONECT CB 4 CA CC 1HB 2HB CONECT CC 4 CB CD 1HC 2HC CONECT CD 4 CC CE 1HD 2HD CONECT CE 4 CD CF 1HE 2HE CONECT CF 4 CA CE 1HF 2HF CONECT N1 3 C6 C2 HN1 CONECT C6 3 N1 C5 O2 CONECT O2 1 C6 CONECT C5 3 C6 C11 C4 CONECT C4 3 C5 C3 O4 CONECT O4 2 CA C4 CONECT C2 3 N1 C10 C3 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 1H12 2H12 3H12 CONECT C13 4 C11 1H13 2H13 3H13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT H11 1 C11 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H7 1 C7 CONECT HA 1 CA CONECT 1HF 1 CF CONECT 2HF 1 CF CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HC 1 CC CONECT 2HC 1 CC CONECT 1HB 1 CB CONECT 2HB 1 CB END HET H20 44 HETNAM H20 6-CHLORO-4-(CYCLOHEXYLOXY)-3-ISOPROPYLQUINOLIN-2(1H)- HETNAM 2 H20 ONE FORMUL H20 C18 H22 N1 O2 CL1 RESIDUE H2A 60 CONECT S1 2 C2 C6 CONECT C2 4 S1 1H2 2H2 C3 CONECT C3 4 C2 H3 C3' C4 CONECT C3' 4 C3 1H3' 2H3' O1 CONECT C4 4 C3 N5 H4 C4' CONECT C4' 3 C4 O4A O4B CONECT O4A 1 C4' CONECT O4B 1 C4' CONECT N5 3 C4 C8 C6 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 C13 O12 CONECT O12 1 C11 CONECT C13 4 C11 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 1H16 2H16 C17 CONECT C17 4 C16 N21 H17 C18 CONECT C18 3 C17 O19 O20 CONECT O19 1 C18 CONECT O20 1 C18 CONECT N21 3 C17 H21 C22 CONECT C22 3 N21 O23 C24 CONECT O23 1 C22 CONECT C24 4 C22 1H24 2H24 N25 CONECT N25 4 C24 1H25 2H25 3H25 CONECT O1 2 C3' C1 CONECT C1 3 O1 O2 C26 CONECT O2 1 C1 CONECT C26 4 C1 1H26 2H26 3H26 CONECT H21 1 N21 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 N25 CONECT 2H25 1 N25 CONECT 3H25 1 N25 CONECT H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H10 1 N10 CONECT H6 1 C6 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT H4 1 C4 CONECT H7 1 C7 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- HETNAM 3 H2A AZABICYCLO[4.2.0]OCTANE-2-CARBOXYLATE FORMUL H2A C19 H27 N4 O9 S1 RESIDUE H2B 30 CONECT N1 2 C2 C8A CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 2H2 1H2 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 1H7 2H7 CONECT C9 4 C6 O9 C10 H9 CONECT O9 2 C9 1H9O CONECT C10 4 C9 C11 O10 H10 CONECT C11 4 C10 3H11 2H11 1H11 CONECT O10 2 C10 1H1O CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 N8 CONECT H9 1 C9 CONECT 1H9O 1 O9 CONECT H10 1 C10 CONECT 3H11 1 C11 CONECT 2H11 1 C11 CONECT 1H11 1 C11 CONECT 1H1O 1 O10 CONECT 2H2 1 N2 CONECT 1H2 1 N2 END HET H2B 30 HETSYN H2B QUINONOID 7,8-TETRAHYDROBIOPTERIN HETNAM H2B 2-AMINO-6-(1,2-DIHYDROXY-PROPYL)-7,8-DIHYDRO-6H- HETNAM 2 H2B PTERIDIN-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 1H6 2H6 CONECT C7 4 C1 1H7 2H7 3H7 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 2HOP CONECT OP3 2 P 3HOP CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT 2HOP 1 OP2 CONECT 3HOP 1 OP3 END HET H2P 32 HETNAM H2P HEPTULOSE-2-PHOSPHATE FORMUL H2P C7 H15 O9 P1 RESIDUE H2S 3 CONECT S 21HS 2HS CONECT 1HS 1 S CONECT 2HS 1 S END HET H2S 3 HETSYN H2S HYDROGEN SULFIDE HETNAM H2S HYDROSULFURIC ACID FORMUL H2S H2 S1 RESIDUE H2U 36 CONECT P 4 O5* O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* O4* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* 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 N3 O2 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 N1 C5 1H6 2H6 CONECT HN3 1 N3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P END HET H2U 36 HETNAM H2U 5,6-DIHYDROURIDINE-5'-MONOPHOSPHATE FORMUL H2U C9 H15 N2 O9 P1 RESIDUE H3S 47 CONECT C1 4 C4 C2 O3 H1 CONECT C2 4 C1 C6 O5 H2 CONECT O3 2 C1 C7 CONECT C4 4 C1 C8 O9 H4 CONECT O5 2 C2 C10 CONECT C6 4 C2 O11 1H6 2H6 CONECT C7 4 O3 O13 C12 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 H11 1 O11 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H2 1 C2 CONECT H10 1 C10 CONECT H15 1 O15 CONECT H8 1 C8 CONECT H14 1 N14 CONECT H4 1 C4 CONECT HO9 1 O9 CONECT H1 1 C1 CONECT H7 1 C7 CONECT H24 1 C24 CONECT H17 1 C17 CONECT H25 1 O25 CONECT H12 1 C12 END HET H3S 47 HETNAM H3S HEPARIN DISACCHARIDE III-S FORMUL H3S C12 H16 N1 O16 S2 RESIDUE H4B 32 CONECT N1 2 C2 C8A CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 1HN2 2HN2 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 1H7 2H7 CONECT C9 4 C6 O9 C10 H9 CONECT O9 2 C9 HO9 CONECT C10 4 C9 C11 O10 H10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT O10 2 C10 HO0 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT HN8 1 N8 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 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 1HA2 2HA2 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 1H7M 2H7M 3H7M CONECT N8 3 C7 C8A HN8 CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 C9M N10 H9 CONECT C9M 4 C9 1H9M 2H9M 3H9M CONECT C10 4 N5 N10 1H10 2H10 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 1HX1 2HX1 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 1HX5 2HX5 CONECT OX2 2 CX2 2HOX CONECT OX3 2 CX3 3HOX CONECT OX4 2 CX4 4HOX CONECT OX5 2 CX5 C1J CONECT O5J 2 C5J PA CONECT C5J 4 O5J C4J 1H5J 2H5J CONECT C4J 4 C5J O4J C3J H4J CONECT O4J 2 C4J C1J CONECT C3J 4 C4J O3J C2J H3J CONECT O3J 2 C3J 3HOJ CONECT C2J 4 C3J O2J C1J H2J CONECT O2J 2 C2J 2HOJ 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 HP1 CP2 CP3 CONECT CP2 3 CP1 OP1 OP2 CONECT OP1 1 CP2 CONECT OP2 2 CP2 HP2 CONECT CP3 4 CP1 1HP3 2HP3 CP4 CONECT CP4 4 CP3 1HP4 2HP4 CP5 CONECT CP5 3 CP4 OP5 OPX CONECT OP5 1 CP5 CONECT OPX 2 CP5 HPX CONECT H2A 1 O2A CONECT HP1 1 CP1 CONECT HP2 1 OP2 CONECT 1HP3 1 CP3 CONECT 2HP3 1 CP3 CONECT 1HP4 1 CP4 CONECT 2HP4 1 CP4 CONECT HPX 1 OPX CONECT 1H5J 1 C5J CONECT 2H5J 1 C5J CONECT H4J 1 C4J CONECT H3J 1 C3J CONECT 3HOJ 1 O3J CONECT H2J 1 C2J CONECT 2HOJ 1 O2J CONECT H1J 1 C1J CONECT 1HX5 1 CX5 CONECT 2HX5 1 CX5 CONECT HX4 1 CX4 CONECT 4HOX 1 OX4 CONECT HX3 1 CX3 CONECT 3HOX 1 OX3 CONECT HX2 1 CX2 CONECT 2HOX 1 OX2 CONECT 1HX1 1 CX1 CONECT 2HX1 1 CX1 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H9 1 C9 CONECT 1H9M 1 C9M CONECT 2H9M 1 C9M CONECT 3H9M 1 C9M CONECT H6 1 C6 CONECT H7 1 C7 CONECT 1H7M 1 C7M CONECT 2H7M 1 C7M CONECT 3H7M 1 C7M CONECT HN8 1 N8 CONECT HN3 1 N3 CONECT 1HA2 1 NA2 CONECT 2HA2 1 NA2 END HET H4M 99 HETNAM H4M 5,10-DIMETHYLENE TETRAHYDROMETHANOPTERIN FORMUL H4M C31 H45 N6 O16 P1 RESIDUE H4P 40 CONECT OA4 2 HA4 CA4 CONECT CA4 4 OA4 H1 CA5 CA3 CONECT CA5 4 CA4 1HA5 2HA5 OP4 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 HA3 OA3 CA2 CONECT OA3 2 CA3 H2 CONECT CA2 4 CA3 HA2 OA2 CA1 CONECT OA2 2 CA2 H3 CONECT CA1 4 CA2 HA1 OA1 C3 CONECT OA1 2 CA1 H4 CONECT C3 4 CA1 1H3 2H3 N CONECT N 3 C3 HN C4 CONECT C4 4 N 1H4 2H4 P 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 1HA5 1 CA5 CONECT 2HA5 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 1H3 1 C3 CONECT 2H3 1 C3 CONECT HN 1 N CONECT 1H4 1 C4 CONECT 2H4 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- HETNAM 2 H4P THREO-HEXITOL FORMUL H4P C7 H19 N1 O11 P2 RESIDUE H4Z 100 CONECT O1 2 HO1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 1H2 2H2 C3 CONECT C3 4 C2 1H3 2H3 C4 CONECT C4 4 C3 H4 O3 C30 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 1H5 2H5 C6 CONECT C6 4 C5 H6 O7 C29 CONECT O7 2 C6 C7 CONECT C7 4 O7 H7 O8 C28 CONECT O8 2 C7 C8 CONECT C8 4 O8 1H8 2H8 C9 CONECT C9 4 C8 H9 O9 C10 CONECT O9 2 C9 HO9 CONECT C10 4 C9 H10 O10 C11 CONECT O10 2 C10 H1 CONECT C11 4 C10 H11 O11 C12 CONECT O11 2 C11 H2 CONECT C12 4 C11 1H12 2H12 C13 CONECT C13 3 C12 C27 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C26 N1 CONECT N1 3 C16 HN1 C17 CONECT C17 4 N1 H17 C18 C19 CONECT C18 4 C17 1H18 2H18 3H18 CONECT C19 4 C17 H19 N2 C24 CONECT N2 3 C19 C31 C20 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 1HN4 2HN4 CONECT N5 3 C22 HN5 C23 CONECT C23 3 C20 N5 O12 CONECT O12 1 C23 CONECT N6 3 C21 HN6 C24 CONECT C24 4 C19 N6 H24 C25 CONECT C25 4 C24 1H25 2H25 3H25 CONECT C26 3 C16 C27 H26 CONECT C27 3 C13 C26 H27 CONECT C28 4 C7 H28 O13 C29 CONECT O13 2 C28 H13 CONECT C29 4 C6 C28 H29 O14 CONECT O14 2 C29 H3 CONECT C30 3 C4 O15 O16 CONECT O15 1 C30 CONECT O16 2 C30 H16 CONECT C31 3 N2 H31 O17 CONECT O17 1 C31 CONECT HO1 1 O1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT HO5 1 O5 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 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 1H12 1 C12 CONECT 2H12 1 C12 CONECT H27 1 C27 CONECT H26 1 C26 CONECT HN1 1 N1 CONECT H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H19 1 C19 CONECT H31 1 C31 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT HN5 1 N5 CONECT HN6 1 N6 CONECT H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H28 1 C28 CONECT H13 1 O13 CONECT H29 1 C29 CONECT H3 1 O14 CONECT H16 1 O16 END HET H4Z 100 HETNAM H4Z 5-(4-{[1-(2-AMINO-5-FORMYL-7-METHYL-4-OXO-3,4,5,6,7,8- HETNAM 2 H4Z HEXAHYDROPTERIDIN-6-YL)ETHYL]AMINO}PHENYL)-5-DEOXY-1-O HETNAM 3 H4Z -{5-O-[(1,3-DICARBOXYPROPOXY)(HYDROXY)PHOSPHORYL] HETNAM 4 H4Z PENTOFURANOSYL}PENTITOL FORMUL H4Z C31 H45 N6 O17 P1 RESIDUE H52 43 CONECT O1 1 S5 CONECT S5 4 O1 N21 O2 C5 CONECT O2 1 S5 CONECT N21 3 S5 C27 C22 CONECT C22 4 N21 H22 C2M C23 CONECT C2M 4 C22 1H2M 2H2M 3H2M CONECT C23 4 C22 N24 1H23 2H23 CONECT N24 3 C23 H24 C25 CONECT C25 4 N24 1H25 2H25 C26 CONECT C26 4 C25 1H26 2H26 C27 CONECT C27 4 N21 C26 1H27 2H27 CONECT C5 3 S5 C6 C10 CONECT C10 3 C5 C4 C9 CONECT C4 3 C10 C3 CM CONECT CM 4 C4 1HM 2HM 3HM 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 H1 N2 CONECT N2 2 C1 C3 CONECT C3 3 C4 N2 H3 CONECT H24 1 N24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H22 1 C22 CONECT 1H2M 1 C2M CONECT 2H2M 1 C2M CONECT 3H2M 1 C2M CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H1 1 C1 CONECT H3 1 C3 CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM END HET H52 43 HETNAM H52 (S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]- HETNAM 2 H52 HOMOPIPERAZINE 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 O4 C3 H4 CONECT C3 4 C4 O3 C2 H3 CONECT C2 4 C3 O2 C1 H2 CONECT C1 4 O5 C2 C7 H1 CONECT C7 3 C1 C8 C12 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 C8 O9 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 1H6 2H6 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO6 1 O6 END HET H53 35 HETNAM H53 2-(2,5-DIHYDROXYPHENYL)-6-(HYDROXYMETHYL)OXANE-3,4,5- HETNAM 2 H53 TRIOL FORMUL H53 C12 H16 O7 RESIDUE H5M 21 CONECT N 3 CA CD HN 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 1HG 2HG CONECT CD 4 N CG CD1 HD CONECT OB 2 CB HOB CONECT CD1 4 CD 1HD1 2HD1 3HD1 CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT HD 1 CD CONECT HOB 1 OB CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT HXT 1 OXT END HET H5M 21 HETNAM H5M TRANS-3-HYDROXY-5-METHYLPROLINE FORMUL H5M C6 H11 N1 O3 RESIDUE H5P 30 CONECT C2 3 C1' N3 O2 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 N5 O4 CONECT O4 1 C4 CONECT N5 3 C4 C1' HN5 CONECT C1' 4 C2 N5 C2' O4' CONECT C2' 4 C1' C3' O2' H2' CONECT O2' 2 C2' 'HO2 CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' 'HO3 CONECT C4' 4 C3' C5' O4' H4' CONECT O4' 2 C1' C4' 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 2HOP CONECT O3P 2 P 3HOP 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 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 2HOP 1 O2P CONECT 3HOP 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 1H97 2H97 3H97 CONECT C95 4 C97 C96 N94 H95 CONECT C96 4 C95 1H96 2H96 3H96 CONECT N94 3 C95 C93 H94 CONECT C93 4 N94 C92 1H93 2H93 CONECT C92 4 C93 C91 1H92 2H92 CONECT C91 4 C92 N9 1H91 2H91 CONECT N9 3 C91 C8 C4 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 N1 C5 N6 CONECT N6 3 C6 1HN6 2HN6 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 C2' C6' CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' O3' C4' CONECT O3' 2 C5' C'2 CONECT C'2 4 O3' O1' 1H'2 2H'2 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 1H97 1 C97 CONECT 2H97 1 C97 CONECT 3H97 1 C97 CONECT H95 1 C95 CONECT 1H96 1 C96 CONECT 2H96 1 C96 CONECT 3H96 1 C96 CONECT H94 1 N94 CONECT 1H93 1 C93 CONECT 2H93 1 C93 CONECT 1H92 1 C92 CONECT 2H92 1 C92 CONECT 1H91 1 C91 CONECT 2H91 1 C91 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H2 1 C2 CONECT H6' 1 C6' CONECT 1H'2 1 C'2 CONECT 2H'2 1 C'2 CONECT H3' 1 C3' END HET H64 49 HETNAM H64 8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3- HETNAM 2 H64 ISOPROPYLAMINO-PROPYL)-ADENINE FORMUL H64 C18 H21 N6 O2 BR1 S1 RESIDUE H71 49 CONECT C96 4 C95 1H96 2H96 3H96 CONECT C95 4 C96 N94 C97 H95 CONECT C97 4 C95 1H97 2H97 3H97 CONECT N94 3 C95 C93 HN94 CONECT C93 4 N94 C92 1H93 2H93 CONECT C92 4 C93 C91 1H92 2H92 CONECT C91 4 C92 N9 1H91 2H91 CONECT N9 3 C91 C8 C4 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 N1 N6 C5 CONECT N6 3 C6 1HN6 2HN6 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 C2' C6' CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' C4' O3' CONECT O3' 2 C5' C'2 CONECT C'2 4 O3' O1' 1H'2 2H'2 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 1H96 1 C96 CONECT 2H96 1 C96 CONECT 3H96 1 C96 CONECT H95 1 C95 CONECT 1H97 1 C97 CONECT 2H97 1 C97 CONECT 3H97 1 C97 CONECT HN94 1 N94 CONECT 1H93 1 C93 CONECT 2H93 1 C93 CONECT 1H92 1 C92 CONECT 2H92 1 C92 CONECT 1H91 1 C91 CONECT 2H91 1 C91 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H6' 1 C6' CONECT 1H'2 1 C'2 CONECT 2H'2 1 C'2 CONECT H3' 1 C3' END HET H71 49 HETNAM H71 8-[(6-IODO-1,3-BENZODIOXOL-5-YL)THIO]-9-[3- HETNAM 2 H71 (ISOPROPYLAMINO)PROPYL]-9H-PURIN-6-AMINE FORMUL H71 C18 H21 N6 O2 I1 S1 RESIDUE H7J 55 CONECT O25 1 C18 CONECT C18 3 O25 N17 C19 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 C12 C15 CONECT C16 4 C14 1H16 2H16 3H16 CONECT C15 4 C14 C26 C27 H15 CONECT C27 4 C15 1H27 2H27 3H27 CONECT C26 4 C15 1H26 2H26 3H26 CONECT C12 3 C14 C13 N11 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 1H 2H 3H CONECT O 1 C2 CONECT C5 4 C4 C7 1H5 2H5 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 4 C8 1H9 2H9 3H9 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 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT H15 1 C15 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT H13 1 C13 CONECT H4 1 C4 CONECT 1H 1 C CONECT 2H 1 C CONECT 3H 1 C CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 END HET H7J 55 HETNAM H7J N-[(1S)-1-{1-[(1R,3E)-1-ACETYLPENT-3-EN-1-YL]-1H-1,2, HETNAM 2 H7J 3-TRIAZOL-4-YL}-1,2-DIMETHYLPROPYL]BENZAMIDE FORMUL H7J C21 H28 N4 O2 RESIDUE H8H 70 CONECT C1 4 N2 1H1 2H1 3H1 CONECT N2 3 C1 C3 C38 CONECT C3 4 N2 C4 1H3 2H3 CONECT C4 4 C3 N5 1H4 2H4 CONECT N5 3 C4 C6 C37 CONECT C6 4 N5 C7 1H6 2H6 CONECT C7 4 C6 O8 1H7 2H7 CONECT O8 2 C7 C9 CONECT C9 3 O8 C36 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C19 O12 CONECT O12 2 C11 C13 CONECT C13 4 O12 C18 C14 H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 O16 1H15 2H15 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 1H17 2H17 CONECT C18 4 C13 C17 1H18 2H18 CONECT C19 3 C11 C20 C35 CONECT C20 3 C19 N32 N21 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 1H25 2H25 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 1H37 2H37 CONECT C38 4 N2 C37 1H38 2H38 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H10 1 C10 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT HN21 1 N21 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H33 1 C33 CONECT H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 END HET H8H 70 HETNAM H8H N-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-7-[2-(4- HETNAM 2 H8H METHYLPIPERAZIN-1-YL)ETHOXY]-5-(TETRAHYDRO-2H-PYRAN-4- HETNAM 3 H8H YLOXY)QUINAZOLIN-4-AMINE FORMUL H8H C27 H32 N5 O5 CL1 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 N1 O6 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C10 4 N9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 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 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 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 N5 O4 F2 P1 RESIDUE HAA 20 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C1' 1H2 2H2 CONECT C1' 3 C2 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' O3' CONECT O3' 2 C3' HO3 CONECT C4' 3 C3' C5' O4' 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 1H2 1 C2 CONECT 2H2 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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C1 C5 1H6 2H6 CONECT C7 4 C1 C8 1H7 2H7 CONECT C8 4 C7 N8 C9 H8 CONECT C9 3 C8 O1 O2 CONECT N8 3 C8 1HN8 2HN8 CONECT O1 1 C9 CONECT O2 2 C9 HO2 CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT 1HN8 1 N8 CONECT 2HN8 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 1H1 2H1 CONECT C2 3 C1 O1 O2 CONECT O1 1 C2 CONECT O2 2 C2 HO2 CONECT N 3 C1 C OH CONECT OH 2 N HO CONECT C 3 N O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1H1 1 C1 CONECT 2H1 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 1H1 2H1 3H1 CONECT C2 3 C1 N O2 CONECT O2 1 C2 CONECT N 3 C2 O HN CONECT O 2 N HO CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 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 1HN1 2HN1 CONECT CA1 4 C1 N1 CB1 HCA1 CONECT O11 2 C1 HO11 CONECT O12 1 C1 CONECT CB1 4 CA1 CG1 1HB1 2HB1 CONECT CG1 4 CB1 CD1 2HG1 1HG1 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 1HN2 CONECT CA2 4 C2 N2 CB2 HCA2 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 1HB2 2HB2 CONECT SG2 2 CB2 C41 CONECT N3 3 C2 CA3 1HN3 CONECT CA3 4 C3 N3 1HA3 2HA3 CONECT O31 2 C3 HO31 CONECT O32 1 C3 CONECT C41 4 SG2 C42 C44 HC41 CONECT C42 4 C41 C43 1H42 2H42 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 1H45 2H45 CONECT C46 4 C45 C47 1H46 2H46 CONECT C47 4 C46 C48 1H47 2H47 CONECT C48 4 C47 C49 1H48 2H48 CONECT C49 4 C48 1H49 2H49 3H49 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 3H49 1 C49 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT HC44 1 C44 CONECT HC41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT HC43 1 C43 CONECT HO42 1 O42 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT HCA2 1 CA2 CONECT 1HN3 1 N3 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT HO31 1 O31 CONECT 1HN2 1 N2 CONECT 2HG1 1 CG1 CONECT 1HG1 1 CG1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT HCA1 1 CA1 CONECT HO11 1 O11 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C1 C5 1H6 2H6 CONECT N 4 C1 1HN 2HN 3HN CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1HN 1 N CONECT 2HN 1 N CONECT 3HN 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 1HC1 2HC1 CONECT C2 4 C1 N1 1HC2 2HC2 CONECT N1 3 C2 C3 HN1 CONECT C3 3 N1 O1 C4 CONECT O1 1 C3 CONECT C4 4 C3 O2 1HC4 2HC4 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 1HC6 2HC6 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 1HC8 2HC8 CONECT C9 4 C8 C10 1HC9 2HC9 CONECT C10 4 C9 C11 1H10 2H10 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 HR2 1 CR2 CONECT HR3 1 CR3 CONECT HR4 1 CR4 CONECT HR5 1 CR5 CONECT HR6 1 CR6 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT HC5 1 C5 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT HO6 1 O6 CONECT HN2 1 N2 CONECT HO4 1 O4 CONECT HN1 1 N1 END HET HAL 62 HETNAM HAL N-{[2-({[1-(4-CARBOXYBUTANOYL)AMINO]-2-PHENYLETHYL}- HETNAM 2 HAL HYDROXYPHOSPHINYL)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* 1H5* 2H5* 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 1HN6 2HN6 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 CA O CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 4 CA 1HN 2HN 3HN CONECT CB 4 CA CG 1HB 2HB 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 1H5* 1 C5* CONECT 2H5* 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 H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 3HN 1 N CONECT 1HB 1 CB CONECT 2HB 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 C13 C8 CONECT C2 3 N1 N3 N12 CONECT N3 2 C2 C9 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C10 C6 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 1H10 2H10 3H10 CONECT C11 4 C6 1H11 2H11 3H11 CONECT N12 3 C2 1H12 2H12 CONECT C13 4 N1 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 3 C16 O18 O19 CONECT O18 1 C17 CONECT O19 2 C17 H19 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT H4 1 C4 CONECT 1H12 1 N12 CONECT 2H12 1 N12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H19 1 O19 CONECT H7 1 C7 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 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 1H2 2H2 CONECT C3 4 C2 C4 C8 H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 C7 H5 CONECT C6 4 C5 1H6 2H6 3H6 CONECT C7 4 C5 1H7 2H7 3H7 CONECT C8 3 C3 N2 O3 CONECT C9 4 C10 C12 N2 H9 CONECT C10 3 C9 N3 O4 CONECT C11 4 N3 1H11 2H11 3H11 CONECT C12 4 C9 C13 1H12 2H12 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 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) HETNAM 2 HAP PHENYLALANYL)METHYL AMINE FORMUL HAP C18 H27 N3 O4 RESIDUE HAQ 32 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C 1HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CE1 1HG 2HG CONECT C 3 CA O N2 CONECT O 1 C CONECT N2 3 C CA2 CD1 CONECT CA2 4 N2 CB2 C2 1HA2 CONECT CB2 4 CA2 CG2 1HB2 2HB2 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 N2 CG2 CE1 CONECT CD2 3 CG2 CE2 1HD2 CONECT CE1 3 CG CD1 CZ CONECT CE2 3 CD2 CZ 1HE2 CONECT CZ 3 CE1 CE2 1HZ CONECT C2 3 CA2 O2 OXT CONECT O2 1 C2 CONECT OXT 2 C2 HXT CONECT HXT 1 OXT CONECT 1HA2 1 CA2 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 1HD2 1 CD2 CONECT 1HE2 1 CE2 CONECT 1HZ 1 CZ CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N END HET HAQ 32 HETNAM HAQ 5-AMINO-4-OXO-1,2,4,5,6,7-HEXAHYDRO-AZEPINO[3,2,1-HI] HETNAM 2 HAQ INDOLE-2-CARBOXYLIC ACID FORMUL HAQ C13 H14 N2 O3 RESIDUE HAR 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 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG NE 1HD 2HD 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 HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 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 N A N B N C N D CONECT CHA 3 C1A C4D HHA CONECT CHB 2 C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 2 C4C HHD CONECT N A 3FE C1A C4A CONECT C1A 3 CHA N A C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 2 N A C3A CONECT CMA 4 C3A 1HMA 2HMA 3HMA CONECT OMD 1 CMD CONECT CAA 4 C2A CBA 1HAA 2HAA CONECT CBA 4 CAA CGA 1HBA 2HBA CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT N B 3FE C1B C4B CONECT C1B 3 CHB N B C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B C11 CONECT C4B 3 CHC N B C3B CONECT CMB 4 C2B 1HMB 2HMB 3HMB CONECT N C 3FE 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 1HMC 2HMC 3HMC CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC 1HBC 2HBC CONECT N D 3FE C1D C4D CONECT C1D 2 N D C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA N D C3D CONECT CMD 3 OMD C2D HMD CONECT CAD 4 C3D CBD 1HAD 2HAD CONECT CBD 4 CAD CGD 1HBD 2HBD 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 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C26 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C27 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 4 C23 1H24 2H24 C28 CONECT C25 4 C23 1H25 2H25 3H25 CONECT C26 4 C15 1H26 2H26 3H26 CONECT C27 4 C19 1H27 2H27 3H27 CONECT C28 4 C24 C29 1H28 2H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 C32 CONECT C31 4 C30 1H31 2H31 3H31 CONECT C32 4 C30 1H32 2H32 3H32 CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT H2A 1 O2A CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT HAC 1 CAC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT HMD 1 CMD CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HBD 1 CBD CONECT 2HBD 1 CBD CONECT H2D 1 O2D CONECT H11 1 C11 CONECT HO1 1 O11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H14 1 C14 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H22 1 C22 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H29 1 C29 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 END HET HAS 129 HETNAM HAS HEME-AS FORMUL HAS C54 H64 N4 O6 FE1 RESIDUE HAV 21 CONECT NA 3 CA 1HNA 2HNA CONECT CA 4 NA CB C HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB 1HG1 2HG1 3HG1 CONECT CG2 4 CB 1HG2 2HG2 3HG2 CONECT C 3 CA O N CONECT O 1 C CONECT O1 2 N HO1 CONECT N 3 C O1 HN CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 3HG1 1 CG1 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 1 CG2 CONECT 1HNA 1 NA CONECT 2HNA 1 NA CONECT HA 1 CA CONECT HB 1 CB 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 AN1 2AC2 AC6 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN3 AC5 AN9 CONECT AC5 3AC4 AC6 AN7 CONECT AC6 3AN1 AC5 AN6 CONECT AN6 3AC6 AH61 AH62 CONECT AN7 2AC5 AC8 CONECT AC8 3AN7 AN9 AH8 CONECT AN9 3AC4 AC8 AC1* CONECT AC1* 4AN9 AC2* AO4* AH1* CONECT AC2* 4AC1* AC3* AO2* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC3* 4AC2* AC4* AO3* AH3* CONECT AO3* 2AC3* AP3* CONECT AP3* 4AO3* AO7 AO8 AO9 CONECT AO7 1AP3* CONECT AO8 2AP3* 8HOA CONECT AO9 2AP3* 9HOA CONECT AC4* 4AC3* AC5* AO4* AH4* CONECT AO4* 2AC1* AC4* CONECT AC5* 4AC4* AO5* AH51 AH52 CONECT AO5* 2AC5* AP1 CONECT AP1 4AO5* AO1 AO2 AO3 CONECT AO1 1AP1 CONECT AO2 2AP1 2HOA CONECT AO3 2AP1 AP2 CONECT AP2 4AO3 AO4 AO5 AO6 CONECT AO4 1AP2 CONECT AO5 2AP2 5HOA CONECT AO6 2AP2 PC12 CONECT PC11 4PC10 PC12 PC13 PC14 CONECT PC12 4AO6 PC11 1H12 2H12 CONECT PC13 4PC11 1H13 2H13 3H13 CONECT PC14 4PC11 1H14 2H14 3H14 CONECT PC10 4PC11 PC9 PO10 H10 CONECT PO10 2PC10 HO1 CONECT PC9 3PC10 PO9 PN8 CONECT PO9 1PC9 CONECT PN8 3PC9 PC7 HN8 CONECT PC7 4PN8 PC6 1H7 2H7 CONECT PC6 4PC7 PC5 1H6 2H6 CONECT PC5 3PC6 PN4 PO5 CONECT PO5 1PC5 CONECT PN4 3PC5 PC3 HN4 CONECT PC3 4PN4 PC2 1H3 2H3 CONECT PC2 4PC3 C1 1H2 2H2 CONECT C1 4PC2 C2 1H1 2H1 CONECT C2 3 C1 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 HN2 OH CONECT OH 2 N2 HO CONECT AH2 1AC2 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH8 1AC8 CONECT AH1* 1AC1* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH3* 1AC3* CONECT 8HOA 1AO8 CONECT 9HOA 1AO9 CONECT AH4* 1AC4* CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT 2HOA 1AO2 CONECT 5HOA 1AO5 CONECT 1H12 1PC12 CONECT 2H12 1PC12 CONECT 1H13 1PC13 CONECT 2H13 1PC13 CONECT 3H13 1PC13 CONECT 1H14 1PC14 CONECT 2H14 1PC14 CONECT 3H14 1PC14 CONECT H10 1PC10 CONECT HO1 1PO10 CONECT HN8 1PN8 CONECT 1H7 1PC7 CONECT 2H7 1PC7 CONECT 1H6 1PC6 CONECT 2H6 1PC6 CONECT HN4 1PN4 CONECT 1H3 1PC3 CONECT 2H3 1PC3 CONECT 1H2 1PC2 CONECT 2H2 1PC2 CONECT 1H1 1 C1 CONECT 2H1 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 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C25 C23 1H24 2H24 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 1H1 2H1 CONECT C10 4 C1 C12 C5 C9 CONECT C11 4 C8 1H11 2H11 3H11 CONECT C12 4 C10 1H12 2H12 3H12 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 N1 1H3 2H3 CONECT O2 1 N1 CONECT C13 4 C14 N1 1H13 2H13 CONECT N1 4 C3 O2 C13 C5 CONECT C5 4 C10 N1 C6 H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C11 C7 C9 O1 CONECT C9 4 C10 C8 O1 H9 CONECT O1 2 C8 C9 CONECT HO5 1 O5 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT HN3 1 N3 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN2 1 N2 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H9 1 C9 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H1 1 C1 CONECT 2H1 1 C1 END HET HAZ 66 HETNAM HAZ 4-{4-[2-(1A,7A-DIMETHYL-4-OXY-OCTAHYDRO-1-OXA-4-AZA- HETNAM 2 HAZ CYCLOPROPA[A]NAPHTHALEN-4-YL) -ACETYLAMINO]- HETNAM 3 HAZ PHENYLCARBAMOYL}-BUTYRIC ACID FORMUL HAZ C24 H33 N3 O6 RESIDUE HB1 43 CONECT O3 1 C4 CONECT C4 2 O3 RU1 CONECT RU1 8 C4 C5 C6 C7 C8 C9 N3 N1 CONECT C5 3RU1 C6 C9 CONECT C6 4RU1 C5 C7 1H6C CONECT C7 4RU1 C6 C8 1H7C CONECT C8 4RU1 C7 C9 1H8C CONECT C9 4RU1 C5 C8 1H9C CONECT N3 3RU1 C2 C3 CONECT C2 3 N3 C1 H2 CONECT N1 4RU1 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 1H7C 1 C7 CONECT H1 1 N1 CONECT 1H6C 1 C6 CONECT 1H9C 1 C9 CONECT 1H8C 1 C8 CONECT H2 1 C2 CONECT HA 1 C1 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT HB 1 N2 CONECT H23 1 C23 END HET HB1 43 HETNAM HB1 RUTHENIUM-PYRIDOCARBAZOLE-1 FORMUL HB1 C23 H13 N3 O3 RU1 RESIDUE HBA 15 CONECT C1' 3 C1 O1' H1' CONECT O1' 1 C1' CONECT C1 3 C1' C6 C2 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 H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO4 1 O4 CONECT H1' 1 C1' END HET HBA 15 HETNAM HBA P-HYDROXYBENZALDEHYDE FORMUL HBA C7 H6 O2 RESIDUE HBB 83 CONECT C1 4 C23 H1 N22 C2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 3 C2 C4 C8 CONECT C7 3 C8 C6 H7 CONECT C8 3 C3 C7 H8 CONECT C10 4 C11 1H10 2H10 O9 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 3 C12 N15 O14 CONECT C16 4 C20 H16 N15 C17 CONECT C19 4 C17 1H19 2H19 3H19 CONECT C20 3 C16 N22 O21 CONECT N26 3 C25 C27 S32 CONECT C27 4 N26 1H27 2H27 C28 CONECT C30 4 C29 1H30 2H30 3H30 CONECT C31 4 C29 1H31 2H31 3H31 CONECT C35 3 S32 C40 C36 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 H17 C18 CONECT C18 4 C17 1H18 2H18 3H18 CONECT O21 1 C20 CONECT N22 3 C1 C20 H22 CONECT C23 4 C1 O24 H23 C25 CONECT O24 2 C23 H24 CONECT C25 4 N26 C23 1H25 2H25 CONECT C28 4 C27 1H28 2H28 C29 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 H24 1 O24 CONECT H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT H40 1 C40 CONECT H39 1 C39 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H1 1 C1 CONECT H22 1 N22 CONECT H16 1 C16 CONECT H15 1 N15 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H7 1 C7 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H17 1 C17 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 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) HETSYN 3 HBB -ETHYL]-N-(3-METHYL-BUTYL)-BENZENESULFONAMIDE, HETSYN 4 HBB INHIBITOR 3 HETNAM HBB N-{(2R)-2-HYDROXY-2-[(8S,11S)-8-ISOPROPYL-6,9-DIOXO-2- HETNAM 2 HBB OXA-7,10-DIAZABICYCLO[11.2.2]HEPTADECA-1(15),13,16- HETNAM 3 HBB TRIEN-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 1H2 CONECT C3 3 C2 C4 1H3 CONECT C4 3 C3 C5 1H4 CONECT C5 3 C4 C6 1H5 CONECT C6 3 C1 C5 1H6 CONECT C7 4 C8 C11 C13 1H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C7 C10 1H11 2H11 CONECT C12 4 C10 C13 C16 H12 CONECT C13 4 C7 C12 N1 C14 CONECT N1 3 C13 1HN1 2HN1 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 H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 1H6 1 C6 CONECT 1H5 1 C5 CONECT 1H4 1 C4 CONECT 1H3 1 C3 CONECT 1H2 1 C2 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- HETNAM 2 HBC METHANONE 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' 1HN' 2HN' CONECT O4 2 C4 HO4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1HN' 1 N1' CONECT 2HN' 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 C23 H1 N22 C2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 3 C2 C4 C8 CONECT C7 3 C8 C6 H7 CONECT C8 3 C3 C7 H8 CONECT C10 4 C11 1H10 2H10 O9 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 3 C12 N15 O14 CONECT C16 4 C20 H16 N15 C17 CONECT C20 3 C16 N22 O21 CONECT N26 3 C25 C27 S32 CONECT C27 4 N26 1H27 2H27 C28 CONECT C30 4 C29 1H30 2H30 3H30 CONECT C31 4 C29 1H31 2H31 3H31 CONECT C35 3 S32 C40 C36 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 1H17 2H17 C18 CONECT C18 3 C17 O19 N19 CONECT O19 1 C18 CONECT N19 3 C18 1H19 2H19 CONECT O21 1 C20 CONECT N22 3 C1 C20 H22 CONECT C23 4 C1 O24 H23 C25 CONECT O24 2 C23 H24 CONECT C25 4 N26 C23 1H25 2H25 CONECT C28 4 C27 1H28 2H28 C29 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 H24 1 O24 CONECT H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT H40 1 C40 CONECT H39 1 C39 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H1 1 C1 CONECT H22 1 N22 CONECT H16 1 C16 CONECT H15 1 N15 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H7 1 C7 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H19 1 N19 CONECT 2H19 1 N19 END HET HBH 81 HETSYN HBH 2-(11-{2-[BENZENESULFONYL-(3-METHYL-BUTYL)-AMINO]-1- HETSYN 2 HBH HYDROXY-ETHYL}-6,9-DIOXO-2-OXA-7,10-DIAZA- HETSYN 3 HBH BICYCLO[11.2.2]HEPTADECA-1(16),13(17),14-TRIEN-8-YL)- HETSYN 4 HBH ACETAMIDE, INHIBITOR 2 HETNAM HBH 2-[(8S,11S)-11-{(1R)-1-HYDROXY-2- HETNAM 2 HBH [ISOPENTYL(PHENYLSULFONYL)AMINO]ETHYL}-6,9-DIOXO-2-OXA HETNAM 3 HBH -7,10-DIAZABICYCLO[11.2.2]HEPTADECA-1(15),13,16-TRIEN- HETNAM 4 HBH 8-YL]ACETAMIDE FORMUL HBH C29 H40 N4 O7 S1 RESIDUE HBI 30 CONECT N1 2 C2 C8A CONECT N2 3 C2 1HN2 2HN2 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 1H7 2H7 CONECT C6 3 C7 C9 N5 CONECT N5 2 C4A C6 CONECT C9 4 C6 C10 O9 H9 CONECT O9 2 C9 HO9 CONECT C10 4 C9 C11 O10 H10 CONECT O10 2 C10 HO1 CONECT C11 4 C10 1H11 2H11 3H11 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H3 1 N3 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 N8 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT HO1 1 O10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 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 1HN2 2HN2 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 1HC7 2HC7 CONECT C8 4 C6 O9 C9 HC8 CONECT O9 2 C8 HO9 CONECT C9 4 C8 C10 O10 HC9 CONECT C10 4 C9 1H10 2H10 3H10 CONECT O10 2 C9 OH10 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN3 1 N3 CONECT HN8 1 N8 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT HC8 1 C8 CONECT HO9 1 O9 CONECT HC9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT OH10 1 O10 END HET HBL 30 HETNAM HBL 7,8-DIHYDRO-L-BIOPTERIN FORMUL HBL C9 H13 N5 O3 RESIDUE HBN 37 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 C5 C8A CONECT C8A 3 C1 C4A C8 CONECT C8 3 C8A C7 H8 CONECT C7 3 C8 N1 C6 CONECT C6 3 C7 C5 H6 CONECT C5 3 C4A C6 H5 CONECT N1 3 C7 C HN1 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT C 3 N1 CA O CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB CONECT CG 3 CB CD2 ND1 CONECT ND1 3 CG CE1 HD1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 2 CD2 CE1 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HD1 1 ND1 CONECT HN1 1 N1 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 H8 1 C8 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 3H9B 2H9B 1H9B 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 3H9B 1 C9B CONECT 2H9B 1 C9B CONECT 1H9B 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 AH10 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 C5A C3 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 H9 H10 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 H10 1 C8 CONECT H8 1 C8A CONECT H6A 1 C6 CONECT H5 1 C5A CONECT H4A 1 C4 CONECT H3A 1 C3 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H4 1 C2 CONECT H3 1 C2 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H9 1 C8 CONECT AH10 1 O10 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 HBR 14 CONECT C4 4 C3 1H4 2H4 3H4 CONECT C3 4 C4 O7 C2 H3 CONECT O7 2 C3 HO7 CONECT C2 3 C3 C1 O2 CONECT C1 4 C2 1H1 2H1 3H1 CONECT O2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT H3 1 C3 CONECT HO7 1 O7 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 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 1H4 2H4 3H4 CONECT C3 4 C4 O7 C2 H3 CONECT O7 2 C3 HO7 CONECT C2 3 C3 C1 O2 CONECT C1 4 C2 1H1 2H1 3H1 CONECT O2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT H3 1 C3 CONECT HO7 1 O7 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 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 1HO1 CONECT C2 3 O1 O3 C4 CONECT O3 1 C2 CONECT C4 4 C2 C5 1HC4 2HC4 CONECT C5 3 C4 O8 C9 CONECT O8 1 C5 CONECT C9 4 C5 P10 1HC9 2HC9 CONECT P10 4 C9 O13 O14 C15 CONECT O13 1 P10 CONECT O14 2 P10 1H14 CONECT C15 4 P10 1H15 2H15 3H15 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H14 1 O14 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 1HO1 1 O1 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 1H12 2H12 3H12 CONECT C11 4 C10 1H11 2H11 3H11 CONECT C13 4 C1 S2 1H13 2H13 CONECT C14 4 S2 1H14 2H14 3H14 CONECT C15 4 O3 1H15 2H15 3H15 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 H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT H8 1 C8 END HET HBY 42 HETSYN HBY HBY 097 HETNAM HBY (S)-4-ISOPROPOXYCARBONYL-6-METHOXY-3-METHYLTHIOMETHYL- HETNAM 2 HBY 3,4-DIHYDROQUINOXALIN-2(1H)-THIONE FORMUL HBY C15 H20 N2 O3 S2 RESIDUE HC0 19 CONECT FE1 7 C3 C4 C5 S1 S2 O1 FE2 CONECT FE2 7FE1 C6 C7 C5 S1 S2 C8 CONECT S1 2FE1 FE2 CONECT S2 2FE1 FE2 CONECT O1 3FE1 1HO1 2HO1 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 2FE1 O3 CONECT C4 2FE1 O4 CONECT C5 3FE1 FE2 O5 CONECT C6 2FE2 O6 CONECT C7 2FE2 O7 CONECT C8 2FE2 O8 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 END HET HC0 19 HETNAM HC0 2 IRON/2 SULFUR/6 CARBONYL/1 WATER INORGANIC CLUSTER FORMUL HC0 C6 H2 O7 FE2 S2 RESIDUE HC1 20 CONECT FE1 7 C3 C4 C5 S1 S2 O1 FE2 CONECT FE2 7FE1 C5 C6 C7 S1 S2 O2 CONECT S1 2FE1 FE2 CONECT S2 2FE1 FE2 CONECT O1 3FE1 1HO1 2HO1 CONECT O2 3FE2 1HO2 2HO2 CONECT O3 1 C3 CONECT O4 1 C4 CONECT O5 1 C5 CONECT O6 1 C6 CONECT O7 1 C7 CONECT C3 2FE1 O3 CONECT C4 2FE1 O4 CONECT C5 3FE1 FE2 O5 CONECT C6 2FE2 O6 CONECT C7 2FE2 O7 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 CONECT 1HO2 1 O2 CONECT 2HO2 1 O2 END HET HC1 20 HETNAM HC1 2 IRON/2 SULFUR/5 CARBONYL/2 WATER INORGANIC CLUSTER FORMUL HC1 C5 H4 O7 FE2 S2 RESIDUE HC2 75 CONECT C1 4 C2 C10 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 O1 H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C14 C9 H8 CONECT C9 4 C8 C11 C10 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 H14 C15 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C19 4 C10 1H19 2H19 3H19 CONECT C20 4 C17 C22 C21 O2 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C22 4 C20 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 1H26 2H26 3H26 CONECT C27 4 C25 1H27 2H27 3H27 CONECT O1 2 C3 HO1 CONECT O2 2 C20 HO2 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H8 1 C8 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT H25 1 C25 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT HO2 1 O2 CONECT H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H6 1 C6 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H3 1 C3 CONECT HO1 1 O1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 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 1H18 2H18 3H18 CONECT C13 4 C18 C12 C14 C17 CONECT C12 4 C13 C11 1H12 2H12 CONECT C11 4 C12 C9 1H11 2H11 CONECT C9 4 C11 C8 C10 H9 CONECT C10 4 C9 C1 C5 C19 CONECT C19 4 C10 1H19 2H19 3H19 CONECT C1 4 C10 C2 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 O1 H3 CONECT O1 2 C3 HO1 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 3 C10 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C9 C7 C14 H8 CONECT C14 4 C13 C8 C15 H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C13 C16 C20 H17 CONECT C20 4 C17 C22 C21 H20 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C22 4 C20 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C26 C27 O2 CONECT C26 4 C25 1H26 2H26 3H26 CONECT C27 4 C25 1H27 2H27 3H27 CONECT O2 2 C25 HO2 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT HO1 1 O1 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 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 C2 O1 O2 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 1HAC 2HAC 3HAC CONECT CAD 4 CAC CAE 1HAD 2HAD CONECT CAE 4 CAD CAF 1HAE 2HAE CONECT CAF 4 CAE CAG 1HAF 2HAF CONECT CAG 4 CAF CAH 1HAG 2HAG CONECT CAH 3 CAG OAK OAI CONECT OAI 1 CAH CONECT OAK 2 CAH CAP CONECT CAP 4 OAK CAQ HAP CAO CONECT CAQ 4 CAP CAR 1HAQ 2HAQ CONECT CAR 3 CAQ OAL OAS CONECT OAL 2 CAR HOAL CONECT OAS 1 CAR CONECT CAO 4 CAP 1HAO 2HAO NAN CONECT NAN 4 CAO CAM CAT CAJ CONECT CAT 4 NAN 1HAT 2HAT 3HAT CONECT CAJ 4 NAN 1HAJ 2HAJ 3HAJ CONECT CAM 4 NAN 1HAM 2HAM 3HAM CONECT HOAL 1 OAL CONECT 1HAQ 1 CAQ CONECT 2HAQ 1 CAQ CONECT HAP 1 CAP CONECT 1HAG 1 CAG CONECT 2HAG 1 CAG CONECT 1HAF 1 CAF CONECT 2HAF 1 CAF CONECT 1HAE 1 CAE CONECT 2HAE 1 CAE CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 3HAC 1 CAC CONECT 1HAO 1 CAO CONECT 2HAO 1 CAO CONECT 1HAM 1 CAM CONECT 2HAM 1 CAM CONECT 3HAM 1 CAM CONECT 1HAT 1 CAT CONECT 2HAT 1 CAT CONECT 3HAT 1 CAT CONECT 1HAJ 1 CAJ CONECT 2HAJ 1 CAJ CONECT 3HAJ 1 CAJ END HET HC5 44 HETSYN HC5 HEXANOYLCARNITINE HETNAM HC5 (R)-3-CARBOXY-2-(HEXANOYLOXY)-N,N,N-TRIMETHYLPROPAN-1- HETNAM 2 HC5 AMINIUM FORMUL HC5 C13 H26 N1 O4 1+ RESIDUE HCA 24 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 C7 O7 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 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 H19 1 O19 CONECT H10 1 O10 CONECT H18 1 O18 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 END HET HCC 31 HETNAM HCC 2',4,4'-TRIHYDROXYCHALCONE FORMUL HCC C15 H12 O4 RESIDUE HCG 39 CONECT C1 3 O19 O20 C2 CONECT C2 4 C1 N14 H2 C3 CONECT C3 4 C2 1H3C 2H3C C4 CONECT C4 4 C3 1H4C 2H4C C7 CONECT C7 4 C4 1H7C 2H7C C10 CONECT C10 3 C7 N11 O15 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C16 C13 H12 CONECT C13 3 C12 O18 N29 CONECT N14 3 C2 1H14 2H14 CONECT O15 1 C10 CONECT C16 4 C12 S17 1H16 2H16 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 3 N29 C31 H30 CONECT C31 3 C30 O42 O43 CONECT O42 1 C31 CONECT O43 2 C31 H43 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT H11 1 N11 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT H2 1 C2 CONECT 1H14 1 N14 CONECT 2H14 1 N14 CONECT H19 1 O19 CONECT H12 1 C12 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H29 1 N29 CONECT H30 1 C30 CONECT HS 1 S17 CONECT H43 1 O43 END HET HCG 39 HETNAM HCG DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-GLYCINE FORMUL HCG C11 H18 N3 O6 S1 RESIDUE HCI 21 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C1' 1H3 2H3 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 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 75 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 3FE C1A C4A CONECT N B 3FE C1B C4B CONECT N C 3FE C1C C4C CONECT N D 3FE C1D C4D 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 1HMA 2HMA 3HMA CONECT CAA 4 C2A CBA 1HAA 2HAA CONECT CBA 4 CAA CGA 1HBA 2HBA CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A 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 1HMB 2HMB 3HMB CONECT CAB 3 C3B CBB OAB CONECT CBB 3 CAB 1HBB 2HBB CONECT OAB 1 CAB 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 1HMC 2HMC 3HMC CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC 1HBC 2HBC 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 1HMD 2HMD 3HMD CONECT CAD 4 C3D CBD 1HAD 2HAD CONECT CBD 4 CAD CGD 1HBD 2HBD 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 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT H2A 1 O2A CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT HAC 1 CAC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HBD 1 CBD CONECT 2HBD 1 CBD CONECT H2D 1 O2D END HET HCO 75 HETNAM HCO 2-ACETYL-PROTOPORPHYRIN IX FORMUL HCO C34 H31 N4 O5 FE1 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 1HA1 2HA1 CONECT CB1 4 CA1 CB2 1HB1 2HB1 CONECT CB2 4 CB1 CA2 1HB2 2HB2 CONECT CA2 4 C CB2 1HA2 2HA2 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 1HC2 2HC2 3HC2 CONECT C5 3 C6 C4 C5A CONECT C5A 4 C5 O2 1HC5 2HC5 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 HO3 1 O3 CONECT HO8 1 O8 CONECT HO6 1 O6 CONECT HO1 1 O1 CONECT HO4 1 O4 CONECT 1HC5 1 C5A CONECT 2HC5 1 C5A CONECT HC6 1 C6 CONECT 1HA2 1 CA2 CONECT 2HA2 1 CA2 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HA1 1 CA1 CONECT 2HA1 1 CA1 CONECT HC4 1 C4A CONECT 1HC2 1 C2A CONECT 2HC2 1 C2A CONECT 3HC2 1 C2A END HET HCP 45 HETNAM HCP 1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL] HETNAM 2 HCP PYRIDIN-4-YL}METHYLENE)AMINO]CYCLOPENTYLPHOSPHONIC ACID FORMUL HCP C13 H20 N2 O8 P2 RESIDUE HCR 75 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C13 4 C18 C12 C14 C17 CONECT C12 4 C13 C11 1H12 2H12 CONECT C11 4 C12 C9 1H11 2H11 CONECT C9 4 C11 C10 C8 H9 CONECT C10 4 C9 C1 C5 C19 CONECT C19 4 C10 1H19 2H19 3H19 CONECT C1 4 C10 C2 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 O1 H3 CONECT O1 2 C3 HO1 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 3 C10 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 O2 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 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C13 C16 C20 H17 CONECT C20 4 C17 C22 C21 H20 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C22 4 C20 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C27 C26 H25 CONECT C27 4 C25 1H27 2H27 3H27 CONECT C26 4 C25 1H26 2H26 3H26 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H7 1 C7 CONECT HO2 1 O2 CONECT H6 1 C6 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H3 1 C3 CONECT HO1 1 O1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 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 HN 2HN CONECT CA 4 N CB C HCA CONECT CB 4 CA CG 1HCB 2HCB CONECT CG 4 CB SD 1HCG 2HCG CONECT SD 2 CG HSD CONECT C 3 CA OT1 OXT CONECT OT1 2 C HOT1 CONECT OXT 1 C CONECT HSD 1 SD CONECT 1HCG 1 CG CONECT 2HCG 1 CG CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT HCA 1 CA CONECT HN 1 N CONECT 2HN 1 N CONECT HOT1 1 OT1 END HET HCS 17 HETNAM HCS 2-AMINO-4-MERCAPTO-BUTYRIC ACID FORMUL HCS C4 H9 N1 O2 S1 RESIDUE HCX 24 CONECT P 3 O5* O1P O2P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5* 2 P C5* CONECT C4 4 C7 C1* C4* H4 CONECT C7 4 C4 C1* 1H7 2H7 CONECT C2* 4 C3* C1* 1H2* 2H2* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 H3* 1 O3* CONECT H1 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H4 1 C4 CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H2P 1 O2P END HET HCX 24 HETNAM HCX (SOUTH) BICYCLO[3.1.0]HEXANE FORMUL HCX C7 H12 O4 P1 RESIDUE HDA 13 CONECT NA 3 C CB OB CONECT C 3 NA O HC CONECT O 1 C CONECT OB 2 NA HOB CONECT CB 4 NA CG 1HB 2HB CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HOD CONECT HC 1 C CONECT HOB 1 OB CONECT 1HB 1 CB CONECT 2HB 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 C07 C06 C02 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 1H07 2H07 CONECT B 3 C04 O14 O13 CONECT N09 3 C07 C10 H09 CONECT C10 3 N09 N11 N12 CONECT N11 3 C10 1H11 2H11 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 1H16 2H16 CONECT C17 4 C15 O18 1H17 2H17 CONECT O18 2 C17 H18 CONECT 1H11 1 N11 CONECT 2H11 1 N11 CONECT H12 1 N12 CONECT H09 1 N09 CONECT 1H07 1 C07 CONECT 2H07 1 C07 CONECT H06 1 C06 CONECT H05 1 C05 CONECT H03 1 C03 CONECT H02 1 C02 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H15 1 C15 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H18 1 O18 END HET HDB 34 HETNAM HDB (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL) HETNAM 2 HDB BENZYL)GUANIDINE FORMUL HDB C11 H16 N3 O3 B1 RESIDUE HDC 114 CONECT PO10 2 H10 PC10 CONECT PC10 4PO10 H1 PC9 PC11 CONECT PC9 3PC10 PO9 PN8 CONECT PO9 1PC9 CONECT PN8 3PC9 HN8 PC7 CONECT PC7 4PN8 1H7 2H7 PC6 CONECT PC6 4PC7 1H6 2H6 PC5 CONECT PC5 3PC6 PO5 PN4 CONECT PO5 1PC5 CONECT PN4 3PC5 HN4 PC3 CONECT PC3 4PN4 1H3 2H3 PC2 CONECT PC2 4PC3 1H2 2H2 PS1 CONECT PS1 2PC2 C1* CONECT C1* 3PS1 O1* C2* CONECT O1* 1 C1* CONECT C2* 4 C1* 1H2* 2H2* C3* CONECT C3* 4 C2* H3* O2* C4* CONECT O2* 2 C3* H2* CONECT C4* 4 C3* 1H4* 2H4* C5* CONECT C5* 4 C4* 1H5* 2H5* C6* CONECT C6* 4 C5* 1H6* 2H6* C7* CONECT C7* 4 C6* 1H7* 2H7* C8* CONECT C8* 4 C7* 1H8* 2H8* C9* CONECT C9* 4 C8* 1H9* 2H9* C10 CONECT C10 4 C9* 1H10 2H10 3H10 CONECT PC11 4PC10 PC13 PC14 PC12 CONECT PC13 4PC11 1H13 2H13 3H13 CONECT PC14 4PC11 1H14 2H14 3H14 CONECT PC12 4PC11 1H12 2H12 AO6 CONECT AO6 2PC12 AP2 CONECT AP2 4AO6 AO4 AO5 AO3 CONECT AO4 1AP2 CONECT AO5 2AP2 HO5 CONECT AO3 2AP2 AP1 CONECT AP1 4AO3 AO1 AO2 AO5* CONECT AO1 1AP1 CONECT AO2 2AP1 HO2 CONECT AO5* 2AP1 AC5* CONECT AC5* 4AO5* 1H1 2H1 AC4* CONECT AC4* 4AC5* H4* AO4* AC3* CONECT AO4* 2AC4* AC1* CONECT AC1* 4AO4* H1* AN9 AC2* CONECT AN9 3AC1* AC8 AC4 CONECT AC8 3AN9 H8 AN7 CONECT AN7 2AC8 AC5 CONECT AC5 3AN7 AC4 AC6 CONECT AC4 3AN9 AC5 AN3 CONECT AN3 2AC4 AC2 CONECT AC2 3AN3 H2 AN1 CONECT AN1 2AC2 AC6 CONECT AC6 3AC5 AN1 AN6 CONECT AN6 3AC6 1HN6 2HN6 CONECT AC2* 4AC1* H3 AO2* AC3* CONECT AO2* 2AC2* H4 CONECT AC3* 4AC4* AC2* H5 AO3* CONECT AO3* 2AC3* AP3* CONECT AP3* 4AO3* AO9 AO8 AO7 CONECT AO9 1AP3* CONECT AO8 2AP3* HO8 CONECT AO7 2AP3* HO7 CONECT H10 1PO10 CONECT H1 1PC10 CONECT HN8 1PN8 CONECT 1H7 1PC7 CONECT 2H7 1PC7 CONECT 1H6 1PC6 CONECT 2H6 1PC6 CONECT HN4 1PN4 CONECT 1H3 1PC3 CONECT 2H3 1PC3 CONECT 1H2 1PC2 CONECT 2H2 1PC2 CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H2* 1 O2* CONECT 1H4* 1 C4* CONECT 2H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT 1H7* 1 C7* CONECT 2H7* 1 C7* CONECT 1H8* 1 C8* CONECT 2H8* 1 C8* CONECT 1H9* 1 C9* CONECT 2H9* 1 C9* CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H13 1PC13 CONECT 2H13 1PC13 CONECT 3H13 1PC13 CONECT 1H14 1PC14 CONECT 2H14 1PC14 CONECT 3H14 1PC14 CONECT 1H12 1PC12 CONECT 2H12 1PC12 CONECT HO5 1AO5 CONECT HO2 1AO2 CONECT 1H1 1AC5* CONECT 2H1 1AC5* CONECT H4* 1AC4* CONECT H1* 1AC1* CONECT H8 1AC8 CONECT H2 1AC2 CONECT 1HN6 1AN6 CONECT 2HN6 1AN6 CONECT H3 1AC2* CONECT H4 1AO2* CONECT H5 1AC3* CONECT HO8 1AO8 CONECT HO7 1AO7 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 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 3FE 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 1HMA 2HMA 3HMA CONECT CAA 4 C2A CBA 1HAA 2HAA CONECT CBA 4 CAA CGA 1HBA 2HBA CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT N B 3FE 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 1HMB 2HMB 3HMB CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB 1HBB 2HBB CONECT N C 3FE 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 1HMC 2HMC 3HMC CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC 1HBC 2HBC CONECT N D 3FE C1D C4D CONECT C1D 3 CHD N D C2D CONECT C2D 4 C1D C3D CMD OND CONECT C3D 4 C2D C4D CAD O1D CONECT C4D 3 CHA N D C3D CONECT CMD 4 C2D 1HMD 2HMD 3HMD CONECT CAD 4 C3D CBD 1HAD 2HAD CONECT CBD 4 CAD CGD 1HBD 2HBD 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 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT H2A 1 O2A CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT HAB 1 CAB CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT HAC 1 CAC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HBD 1 CBD CONECT 2HBD 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 N4 O5 FE1 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 C9 O8 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* 1H1* 2H1* 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* 1H5* 2H5* 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 1H1* 1 C1* CONECT 2H1* 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT *HO5 1 O5* END HET HDF 43 HETNAM HDF 8-HYDROXY-10-(D-RIBO-2,3,4,5-TETRAHYDROXYPENTYL)-5- HETNAM 2 HDF DEAZAISOALLOXAZINE FORMUL HDF C16 H17 N3 O7 RESIDUE HDI 30 CONECT C12 4 O4 1H12 2H12 3H12 CONECT C11 3 O3 O4 C10 CONECT O3 1 C11 CONECT O4 2 C12 C11 CONECT C10 4 C11 C9 1H10 2H10 CONECT N1 2 O2 C7 CONECT O2 2 N1 C9 CONECT C9 4 C10 O2 C8 HC9 CONECT C8 4 C9 C7 1HC8 2HC8 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 HO1 1 O1 CONECT HC2 1 C2 CONECT HC1 1 C1 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC9 1 C9 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 END HET HDI 30 HETNAM HDI 3-(4-HYDROXYPHENYL)-4,5-DIHYDRO-5-ISOXAZOLE-ACETIC HETNAM 2 HDI ACID METHYL ESTER FORMUL HDI C12 H13 N1 O4 RESIDUE HDM 81 CONECT FE 4 N A N B N C N D CONECT N A 3FE C1A C4A CONECT C1A 3 N A C2A CHA CONECT C2A 3 C1A CAA C3A CONECT CAA 4 C2A HP71 HP72 CBA CONECT CBA 4 CAA HP73 HP74 CGA 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 N A C3A CHB CONECT CHB 3 C4A HDM C1B CONECT C1B 3 CHB N B C2B CONECT N B 3FE 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 HV2A CBB CONECT CBB 3 CAB HV2C HV2T CONECT C4B 3 N B C3B CHC CONECT CHC 3 C4B HAM C1C CONECT C1C 3 CHC N C C2C CONECT N C 3FE 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 HV4A CBC CONECT CBC 3 CAC HV4C HV4T CONECT C4C 3 N C C3C CHD CONECT CHD 3 C4C HBM C1D CONECT C1D 3 CHD N D C2D CONECT N D 3FE C1D C4D CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D HM51 HM52 HM53 CONECT C3D 3 C2D C4D CAD CONECT C4D 3 N D C3D CHA CONECT CHA 3 C1A C4D HGM CONECT CAD 4 C3D HP61 HP62 CBD CONECT CBD 4 CAD HP63 HP64 CGD 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 H36 C36 N4 O4 FE1 RESIDUE HDN 7 CONECT N1 2 N2 HN1 CONECT N2 2 N1 C1 CONECT C1 4 N2 H11 H12 H13 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HN1 1 N1 END HET HDN 7 HETNAM HDN METHYLHYDRAZINE FORMUL HDN C1 H4 N2 RESIDUE HDP 39 CONECT P 4 O5* O2P O3P O1P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4' 1H5* 2H5* CONECT C4' 4 C5* C5' H4' C3' CONECT C1' 4 C2' C6' H1' N1 CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 H6 C5 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 C5 O4 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' H3' O3* CONECT O3* 2 C3' H3T CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT O3P 2 P 3HOP CONECT H4' 1 C4' CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' 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 H6' 1 C6' CONECT H5' 1 C5' CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT H3T 1 O3* END HET HDP 39 HETNAM HDP [(1S,6S)-6-HYDROXY-4-(5-METHYL-2,4-DIOXO-3,4- HETNAM 2 HDP DIHYDROPYRIMIDIN-1(2H)-YL)CYCLOHEX-2-EN-1-YL]METHYL HETNAM 3 HDP DIHYDROGEN PHOSPHATE FORMUL HDP C12 H17 N2 O7 P1 RESIDUE HDS 54 CONECT C1 4 C2 S1 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 1H16 2H16 3H16 CONECT S1 4 C1 O1S O2S O3S CONECT O1S 1 S1 CONECT O2S 1 S1 CONECT O3S 2 S1 3HOS CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 3HOS 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 1H24 2H24 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 H21 1 C21 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H18 1 C18 CONECT H16 1 N16 CONECT H19 1 C19 CONECT 1H24 1 N24 CONECT 2H24 1 N24 END HET HDT 40 HETNAM HDT 4-[(4-IMIDAZO[1,2-A]PYRIDIN-3-YLPYRIMIDIN-2-YL)AMINO] HETNAM 2 HDT BENZENESULFONAMIDE FORMUL HDT C17 H14 N6 O2 S1 RESIDUE HDU 33 CONECT O20 1 C18 CONECT C18 3 O20 C19 N17 CONECT C19 4 C18 1H19 2H19 3H19 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 1H10 2H10 3H10 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 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT H17 1 N17 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H1 1 C1 CONECT H4 1 C4 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT H3 1 C3 CONECT H2 1 C2 END HET HDU 33 HETNAM HDU N-[4-(2-METHYLIMIDAZO[1,2-A]PYRIDIN-3-YL)-2- HETNAM 2 HDU PYRIMIDINYL]ACETAMIDE FORMUL HDU C14 H13 N5 O1 RESIDUE HDY 57 CONECT C10 4 C9 1H10 2H10 3H10 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 1H25 2H25 CONECT C26 4 C25 O31 C27 H26 CONECT O31 2 C26 H31 CONECT C27 4 C26 N28 1H27 2H27 CONECT N28 3 C27 C30 C29 CONECT C30 4 N28 1H30 2H30 3H30 CONECT C29 4 N28 1H29 2H29 3H29 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 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 H23 1 C23 CONECT H20 1 C20 CONECT H22 1 C22 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H26 1 C26 CONECT H31 1 O31 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 END HET HDY 57 HETNAM HDY 1-(DIMETHYLAMINO)-3-(4-{{4-(2-METHYLIMIDAZO[1,2-A] HETNAM 2 HDY PYRIDIN-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 OF METHYLHYDRAZINE 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 1H3 2H3 CONECT C4 4 C2 C3 1H4 2H4 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 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HO7 1 OH 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 1HAA 2HAA 3HAA CONECT CAC 4 CAA CAE 1HAC 2HAC CONECT CAE 4 CAC CAG 1HAE 2HAE CONECT CAG 4 CAE CAF 1HAG 2HAG CONECT CAF 4 CAG CAD 1HAF 2HAF CONECT CAD 4 CAF OAB 1HAD 2HAD CONECT OAB 2 CAD HAB CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 3HAA 1 CAA CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 1HAE 1 CAE CONECT 2HAE 1 CAE CONECT 1HAG 1 CAG CONECT 2HAG 1 CAG CONECT 1HAF 1 CAF CONECT 2HAF 1 CAF CONECT 1HAD 1 CAD CONECT 2HAD 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 1H9 2H9 3H9 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' 1HM2 2HM2 3HM2 CONECT N1' 2 C2' C6' CONECT C6' 3 N1' C5' H6' CONECT C5' 3 C4' C6' C7' CONECT C7' 4 C5' N3 1H7' 2H7' CONECT N3 3 C2 C7' C4 CONECT C4 3 N3 CM4 C5 CONECT CM4 4 C4 1HM4 2HM4 3HM4 CONECT C5 3 C4 C6 S1 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 O7 1H7 2H7 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 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT H8 1 C8 CONECT HO9 1 O9 CONECT H4' 1 N4' CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT H6' 1 C6' CONECT 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT 1HM4 1 CM4 CONECT 2HM4 1 CM4 CONECT 3HM4 1 CM4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 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- HETSYN 2 HE3 DIHYDRO-5H-PYRIMIDO[4,5-D][1,3]THIAZOLO[3,2-A] HETSYN 3 HE3 PYRIMIDIN-8-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 1HAA 2HAA 3HAA CONECT CAC 4 CAA CAE 1HAC 2HAC CONECT CAE 4 CAC CAG 1HAE 2HAE CONECT CAG 4 CAE CAH 1HAG 2HAG CONECT CAH 4 CAG CAF 1HAH 2HAH CONECT CAF 4 CAH CAD 1HAF 2HAF CONECT CAD 4 CAF OAB 1HAD 2HAD CONECT OAB 2 CAD HAB CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 3HAA 1 CAA CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 1HAE 1 CAE CONECT 2HAE 1 CAE CONECT 1HAG 1 CAG CONECT 2HAG 1 CAG CONECT 1HAH 1 CAH CONECT 2HAH 1 CAH CONECT 1HAF 1 CAF CONECT 2HAF 1 CAF CONECT 1HAD 1 CAD CONECT 2HAD 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 1H40 2H40 3H40 CONECT CBA 4 CGA CAA 1HBA 2HBA CONECT CAA 4 CBA C2A 1HAA 2HAA CONECT C2A 3 CAA C1A C3A CONECT C1A 3 C2A CHA NA CONECT CHA 3 C1A C4D HHA CONECT C3A 3 C2A C4A CMA CONECT CMA 4 C3A 1HMA 2HMA 3HMA CONECT C4A 3 C3A NA CHB CONECT NA 3 C1A C4A ZN CONECT CHB 3 C4A C1B HHB CONECT C1B 3 CHB NB C2B CONECT C2B 4 C1B C3B 1H2B 2H2B CONECT C3B 4 C2B C4B CAB H3B CONECT CAB 4 C3B 1HAB 2HAB 3HAB CONECT NB 3 C1B ZN C4B CONECT ZN 4 NA NB ND NC CONECT ND 3ZN C1D C4D 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 1HAC 2HAC 3HAC CONECT NC 3ZN 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 1HMD 2HMD 3HMD CONECT C3D 3 C4D C2D CAD CONECT CAD 4 C3D CBD 1HAD 2HAD CONECT CBD 4 CAD CGD 1HBD 2HBD CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD C41 CONECT C41 4 O2D 1H41 2H41 3H41 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 1 C40 CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT HHA 1 CHA CONECT 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT HHB 1 CHB CONECT 1H2B 1 C2B CONECT 2H2B 1 C2B CONECT H3B 1 C3B CONECT 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT 3HAB 1 CAB CONECT HHC 1 CHC CONECT H2C 1 C2C CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 3HAC 1 CAC CONECT HHD 1 CHD CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HBD 1 CBD CONECT 2HBD 1 CBD CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 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 N A N B N C N D CONECT N A 3FE C1A C4A CONECT N B 3FE C1B C4B CONECT N C 3FE C1C C4C CONECT N D 3FE C4D C1D CONECT C1A 3 N A CHA C2A CONECT CHA 3 C1A C4B HHA CONECT C4D 3 N D CHC C3D CONECT C1B 3 N B CHB C2B CONECT CHB 3 C1B C4C HHB CONECT C4A 3 N A CHD C3A CONECT C1C 3 N C CHC C2C CONECT CHC 3 C4D C1C HHC CONECT C4B 3 N B CHA C3B CONECT C1D 3 N D CHD C2D CONECT CHD 3 C4A C1D HHD CONECT C4C 3 N C CHB C3C CONECT C2A 3 C1A CMA C3A CONECT CMA 4 C2A 1HMA 2HMA 3HMA 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 1HMB 2HMB 3HMB CONECT C3B 3 C4B C2B CNB CONECT CNB 4 C3B 1HNB 2HNB 3HNB CONECT C2C 3 C1C CMC C3C CONECT CMC 4 C2C 1HMC 2HMC 3HMC CONECT C3C 3 C4C C2C CNC CONECT CNC 4 C3C 1HNC 2HNC 3HNC CONECT C2D 3 C1D C3D CAD CONECT CMD 4 C3D 1HMD 2HMD 3HMD 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 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT H2A 1 O2A CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT 1HNB 1 CNB CONECT 2HNB 1 CNB CONECT 3HNB 1 CNB CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT 1HNC 1 CNC CONECT 2HNC 1 CNC CONECT 3HNC 1 CNC CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 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 N4 O4 FE1 RESIDUE HEA 116 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 3FE 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 3 C3A HMA OMA CONECT OMA 1 CMA CONECT CAA 4 C2A CBA 1HAA 2HAA CONECT CBA 4 CAA CGA 1HBA 2HBA CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT N B 3FE C1B C4B CONECT C1B 3 CHB N B C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B C11 CONECT C4B 3 CHC N B C3B CONECT CMB 4 C2B 1HMB 2HMB 3HMB CONECT N C 3FE 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 1HMC 2HMC 3HMC CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC 1HBC 2HBC CONECT N D 3FE 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 1HMD 2HMD 3HMD CONECT CAD 4 C3D CBD 1HAD 2HAD CONECT CBD 4 CAD CGD 1HBD 2HBD 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 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C26 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C27 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 4 C23 1H24 2H24 3H24 CONECT C25 4 C23 1H25 2H25 3H25 CONECT C26 4 C15 1H26 2H26 3H26 CONECT C27 4 C19 1H27 2H27 3H27 CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA 1 CMA CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT H2A 1 O2A CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT HAC 1 CAC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HBD 1 CBD CONECT 2HBD 1 CBD CONECT H2D 1 O2D CONECT H11 1 C11 CONECT HO1 1 O11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H14 1 C14 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H22 1 C22 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 END HET HEA 116 HETNAM HEA HEME-A FORMUL HEA C49 H56 N4 O6 FE1 RESIDUE HEB 77 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 3FE 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 1HMA 2HMA 3HMA CONECT CAA 4 C2A CBA 1HAA 2HAA CONECT CBA 4 CAA CGA 1HBA 2HBA CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT N B 3FE 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 1HMB 2HMB 3HMB CONECT CAB 4 C3B CBB HAB 2HAB CONECT CBB 4 CAB 1HBB 2HBB 3HBB CONECT N C 3FE 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 1HMC 2HMC 3HMC CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC 1HBC 2HBC CONECT N D 3FE 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 1HMD 2HMD 3HMD CONECT CAD 4 C3D CBD 1HAD 2HAD CONECT CBD 4 CAD CGD 1HBD 2HBD 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 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT H2A 1 O2A CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT HAB 1 CAB CONECT 2HAB 1 CAB CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 3HBB 1 CBB CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT HAC 1 CAC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HBD 1 CBD CONECT 2HBD 1 CBD CONECT H2D 1 O2D END HET HEB 77 HETSYN HEB HYBRID BETWEEN B AND C TYPE HEMES (PROTOPORPHYRIN IX HETSYN 2 HEB CONTAINING FE) HETNAM HEB HEME B/C FORMUL HEB C34 H34 N4 O4 FE1 RESIDUE HEC 77 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 3FE 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 1HMA 2HMA 3HMA CONECT CAA 4 C2A CBA 1HAA 2HAA CONECT CBA 4 CAA CGA 1HBA 2HBA CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT N B 3FE 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 1HMB 2HMB 3HMB CONECT CAB 3 C3B CBB HAB CONECT CBB 4 CAB 1HBB 2HBB 3HBB CONECT N C 3FE 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 1HMC 2HMC 3HMC CONECT CAC 3 C3C CBC HAC CONECT CBC 4 CAC 1HBC 2HBC 3HBC CONECT N D 3FE 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 1HMD 2HMD 3HMD CONECT CAD 4 C3D CBD 1HAD 2HAD CONECT CBD 4 CAD CGD 1HBD 2HBD 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 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT H2A 1 O2A CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT HAB 1 CAB CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 3HBB 1 CBB CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT HAC 1 CAC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 3HBC 1 CBC CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HBD 1 CBD CONECT 2HBD 1 CBD CONECT H2D 1 O2D END HET HEC 77 HETNAM HEC HEME C FORMUL HEC C34 H34 N4 O4 FE1 RESIDUE HED 18 CONECT C1 4 C2 O1 1H1 2H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 S3 1H2 2H2 CONECT S3 2 C2 S4 CONECT S4 2 S3 C5 CONECT C5 4 S4 C6 1H5 2H5 CONECT C6 4 C5 O6 1H6 2H6 CONECT O6 2 C6 HO6 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO1 1 O1 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 P C2 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 1H6 2H6 3H6 CONECT P 4 C1 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P C1' CONECT O3P 2 P 3HOP CONECT C1' 4 O2P C2' 1H1' 2H1' CONECT C2' 4 C1' 1H2' 2H2' 3H2' CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 3HOP 1 O3P CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 3H2' 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 N3 O2 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT C5 3 C4 C6 CM5 CONECT C6 3 N1 C5 S' CONECT CM5 4 C5 1HM5 2HM5 3HM5 CONECT CM 4 N1 OM 1HM 2HM CONECT OM 2 CM CE1 CONECT CE1 4 OM CE2 1HE1 2HE1 CONECT CE2 4 CE1 OE 1HE2 2HE2 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 1HM5 1 CM5 CONECT 2HM5 1 CM5 CONECT 3HM5 1 CM5 CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 1HE1 1 CE1 CONECT 2HE1 1 CE1 CONECT 1HE2 1 CE2 CONECT 2HE2 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 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 3MG 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 1HMA 2HMA 3HMA CONECT CAA 4 C2A CBA 1HAA 2HAA CONECT CBA 4 CAA CGA 1HBA 2HBA CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT N B 3MG 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 1HMB 2HMB 3HMB CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB 1HBB 2HBB CONECT N C 3MG 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 1HMC 2HMC 3HMC CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC 1HBC 2HBC CONECT N D 3MG 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 1HMD 2HMD 3HMD CONECT CAD 4 C3D CBD 1HAD 2HAD CONECT CBD 4 CAD CGD 1HBD 2HBD 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 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT H2A 1 O2A CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT HAB 1 CAB CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT HAC 1 CAC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HBD 1 CBD CONECT 2HBD 1 CBD CONECT H2D 1 O2D END HET HEG 75 HETNAM HEG PROTOPORPHYRIN IX CONTAINING MG FORMUL HEG C34 H32 N4 O4 MG1 RESIDUE HEH 106 CONECT C12B 3 O1 C4A C12A CONECT O1 2C12B C2 CONECT C2 3 O1 C3 C14 CONECT C3 3 C2 H3 C4 CONECT C4 3 C3 O4 C4A CONECT O4 1 C4 CONECT C4A 3C12B C4 C5 CONECT C5 3 C4A C13 C6 CONECT C13 4 C5 1HMA 2HMA 3HMA CONECT C6 3 C5 H6 C6A CONECT C6A 3 C6 C7 C12A CONECT C7 3 C6A O7C C7A CONECT O7C 1 C7 CONECT C7A 3 C7 C8 C11A CONECT C8 3 C7A C9 C6E CONECT C9 3 C8 H9 C10 CONECT C10 3 C9 C11 C6F CONECT C11 3 C10 O11D C11A CONECT O11D 2 C11 H11D CONECT C11A 3 C7A C11 C12 CONECT C12A 3C12B C6A C12 CONECT C12 3C11A C12A O12C CONECT O12C 1 C12 CONECT C6E 4 C8 HE6* O1E C5E CONECT O1E 2 C6E C2E CONECT C2E 4 O1E HE2* 1CEM C3E CONECT 1CEM 4 C2E 1HM1 2HM1 3HM1 CONECT C3E 4 C2E HE3* O3E C4E CONECT O3E 2 C3E H3E CONECT C4E 4 C3E HE4* N4E C5E CONECT N4E 4 C4E HNE 2CEG 3CEG CONECT 2CEG 4 N4E 1HG2 2HG2 3HG2 CONECT 3CEG 4 N4E 1HG3 2HG3 3HG3 CONECT C5E 4 C6E C4E H5E HE5* CONECT C6F 4 C10 HF6* O1F C5F CONECT O1F 2 C6F C2F CONECT C2F 4 O1F HF2* CFM7 C3F CONECT CFM7 4 C2F HM71 HM72 HM73 CONECT C3F 4 C2F HF3* O3F C4F CONECT O3F 2 C3F H3F CONECT C4F 4 C3F N4F CFM4 C5F CONECT N4F 4 C4F HNF 5CFK 6CKF CONECT 5CFK 4 N4F 1HK5 2HK5 3HK5 CONECT 6CKF 4 N4F 1HK6 2HK6 3HK6 CONECT CFM4 4 C4F 1HM4 2HM4 3HM4 CONECT C5F 4 C6F C4F H5F HF5* CONECT C14 4 C2 O14 C15 C16 CONECT O14 2 C14 C16 CONECT C15 4 C14 1HMB 2HMB 3HMB CONECT C16 4 C14 O14 H16 C17 CONECT C17 4 C16 H17 O17 C18 CONECT O17 2 C17 C18 CONECT C18 4 C17 O17 H18 C19 CONECT C19 4 C18 1HMC 2HMC 3HMC CONECT H3 1 C3 CONECT 1HMA 1 C13 CONECT 2HMA 1 C13 CONECT 3HMA 1 C13 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H11D 1O11D CONECT HE6* 1 C6E CONECT HE2* 1 C2E CONECT 1HM1 11CEM CONECT 2HM1 11CEM CONECT 3HM1 11CEM CONECT HE3* 1 C3E CONECT H3E 1 O3E CONECT HE4* 1 C4E CONECT HNE 1 N4E CONECT 1HG2 12CEG CONECT 2HG2 12CEG CONECT 3HG2 12CEG CONECT 1HG3 13CEG CONECT 2HG3 13CEG CONECT 3HG3 13CEG CONECT H5E 1 C5E CONECT HE5* 1 C5E CONECT HF6* 1 C6F CONECT HF2* 1 C2F CONECT HM71 1CFM7 CONECT HM72 1CFM7 CONECT HM73 1CFM7 CONECT HF3* 1 C3F CONECT H3F 1 O3F CONECT HNF 1 N4F CONECT 1HK5 15CFK CONECT 2HK5 15CFK CONECT 3HK5 15CFK CONECT 1HK6 16CKF CONECT 2HK6 16CKF CONECT 3HK6 16CKF CONECT 1HM4 1CFM4 CONECT 2HM4 1CFM4 CONECT 3HM4 1CFM4 CONECT H5F 1 C5F CONECT HF5* 1 C5F CONECT 1HMB 1 C15 CONECT 2HMB 1 C15 CONECT 3HMB 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT 1HMC 1 C19 CONECT 2HMC 1 C19 CONECT 3HMC 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 C24 C25 C3 CONECT C3 4 C2 N4 C26 H3 CONECT N4 3 C3 C7 C5 CONECT C5 4 S1 N4 H5 C6 CONECT C6 4 C5 C7 N8 H6 CONECT C7 3 N4 C6 O29 CONECT N8 3 C6 C9 HN8 CONECT C9 3 N8 C11 O10 CONECT O10 1 C9 CONECT C11 4 C9 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 1H14 2H14 C15 CONECT C15 4 C14 N19 H15 C16 CONECT C16 3 C15 O17 O18 CONECT O17 1 C16 CONECT O18 1 C16 CONECT N19 3 C15 H19 C20 CONECT C20 3 N19 O21 C22 CONECT O21 1 C20 CONECT C22 4 C20 1H22 2H22 N23 CONECT N23 4 C22 1H23 2H23 3H23 CONECT C24 4 C2 1H24 2H24 3H24 CONECT C25 4 C2 1H25 2H25 3H25 CONECT C26 3 C3 O27 O28 CONECT O27 1 C26 CONECT O28 1 C26 CONECT O29 1 C7 CONECT H19 1 N19 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 N23 CONECT 2H23 1 N23 CONECT 3H23 1 N23 CONECT H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT HN8 1 N8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT H3 1 C3 END HET HEL 54 HETNAM HEL (2S,5R,6R)-6-{[(6R)-6-(GLYCYLAMINO)-7-OXIDO-7- HETNAM 2 HEL OXOHEPTANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1- HETNAM 3 HEL AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLATE FORMUL HEL C17 H25 N4 O7 S1 RESIDUE HEM 75 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 3FE 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 1HMA 2HMA 3HMA CONECT CAA 4 C2A CBA 1HAA 2HAA CONECT CBA 4 CAA CGA 1HBA 2HBA CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT N B 3FE 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 1HMB 2HMB 3HMB CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB 1HBB 2HBB CONECT N C 3FE 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 1HMC 2HMC 3HMC CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC 1HBC 2HBC CONECT N D 3FE 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 1HMD 2HMD 3HMD CONECT CAD 4 C3D CBD 1HAD 2HAD CONECT CBD 4 CAD CGD 1HBD 2HBD 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 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT H2A 1 O2A CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT HAB 1 CAB CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT HAC 1 CAC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HBD 1 CBD CONECT 2HBD 1 CBD CONECT H2D 1 O2D END HET HEM 75 HETSYN HEM HEME HETNAM HEM PROTOPORPHYRIN IX CONTAINING FE FORMUL HEM C34 H32 N4 O4 FE1 RESIDUE HEN 45 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 1H2A 2H2A 3H2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N4A 1H4A 2H4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 HC6 CONECT C5A 4 C5 OP4 1H5A 2H5A CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 2 P OHP1 CONECT OP2 1 P CONECT OP3 2 P OHP3 CONECT N4A 2 C4A CAI CONECT CAI 3 N4A CBC CBI CONECT CBC 3 CAI O2B O3B CONECT O2B 2 CBC OH2B CONECT O3B 1 CBC CONECT CBI 3 CAI CGI CHBI CONECT CGI 3 CBI CEI CHGI CONECT CEI 4 CGI PG 1HCE CHCE CONECT PG 4 CEI OG1 OG2 OG3 CONECT OG1 2 PG OHG1 CONECT OG2 2 PG OHG2 CONECT OG3 1 PG CONECT OHP1 1 OP1 CONECT OHP3 1 OP3 CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT HC6 1 C6 CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT HO3 1 O3 CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT OH2B 1 O2B CONECT CHBI 1 CBI CONECT CHGI 1 CGI CONECT 1HCE 1 CEI CONECT CHCE 1 CEI CONECT OHG1 1 OG1 CONECT OHG2 1 OG2 END HET HEN 45 HETNAM HEN 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4- HETNAM 2 HEN YLMETHYL)-IMINO]-5-PHOSPHONO-PENT-3-ENOIC ACID FORMUL HEN C13 H18 N2 O10 P2 RESIDUE HEO 117 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 3FE 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 1HA 2HA 3HA CONECT CAA 4 C2A CBA 1HAA 2HAA CONECT CBA 4 CAA CGA 1HBA 2HBA CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT N B 3FE C1B C4B CONECT C1B 3 CHB N B C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B C11 CONECT C4B 3 CHC N B C3B CONECT CMB 4 C2B 1HMB 2HMB 3HMB CONECT N C 3FE 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 1HMC 2HMC 3HMC CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC 1HBC 2HBC CONECT N D 3FE 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 1HMD 2HMD 3HMD CONECT CAD 4 C3D CBD 1HAD 2HAD CONECT CBD 4 CAD CGD 1HBD 2HBD 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 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C26 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C27 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 4 C23 1H24 2H24 3H24 CONECT C25 4 C23 1H25 2H25 3H25 CONECT C26 4 C15 1H26 2H26 3H26 CONECT C27 4 C19 1H27 2H27 3H27 CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT H2A 1 O2A CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT HAC 1 CAC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HBD 1 CBD CONECT 2HBD 1 CBD CONECT H2D 1 O2D CONECT H11 1 C11 CONECT HO1 1 O11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H14 1 C14 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H22 1 C22 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1HA 1 CMA CONECT 2HA 1 CMA CONECT 3HA 1 CMA END HET HEO 117 HETNAM HEO HEME O FORMUL HEO C49 H58 N4 O5 FE1 RESIDUE HEP 45 CONECT C1 4 C2 N1 P H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 1H5 2H5 3H5 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 N1 O4 CONECT C13 4 C14 C15 1H13 2H13 CONECT C14 4 C12 C13 1H14 2H14 CONECT C15 3 C13 O5 O6 CONECT O1P 1 P CONECT O2P 2 P 2HOP 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 2HOP 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 1H32 2H32 3H32 CONECT C1 4 C32 C31 C2 C6 CONECT C31 4 C1 1H31 2H31 3H31 CONECT C2 4 C1 C3 1HC2 2HC2 CONECT C3 4 C2 O3 C4 1HC3 CONECT O3 2 C3 1HO3 CONECT C4 4 C3 C5 1HC4 2HC4 CONECT C5 3 C4 C33 C6 CONECT C33 4 C5 1H33 2H33 3H33 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 1HC7 CONECT C8 3 C7 C9 1HC8 CONECT C9 3 C8 C34 C10 CONECT C34 4 C9 1H34 2H34 3H34 CONECT C10 3 C9 C11 1H10 CONECT C11 3 C10 C12 1H11 CONECT C12 3 C11 C13 1H12 CONECT C13 3 C12 C35 C14 CONECT C35 4 C13 1H35 2H35 3H35 CONECT C14 3 C13 C15 1H14 CONECT C15 3 C14 C16 1H15 CONECT C16 3 C15 C17 1H16 CONECT C17 3 C16 C18 1H17 CONECT C18 3 C17 C36 C19 CONECT C36 4 C18 1H36 2H36 3H36 CONECT C19 3 C18 C20 1H19 CONECT C20 3 C19 C21 1H20 CONECT C21 3 C20 C22 1H21 CONECT C22 3 C21 C37 C23 CONECT C37 4 C22 1H37 2H37 3H37 CONECT C23 3 C22 C24 1H23 CONECT C24 3 C23 C25 2H24 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C38 C27 CONECT C38 4 C26 1H38 2H38 3H38 CONECT C27 3 C26 O27 C28 CONECT O27 1 C27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 4 C25 C29 C40 C39 CONECT C40 4 C30 1H40 2H40 3H40 CONECT C39 4 C30 1H39 2H39 3H39 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 1HC3 1 C3 CONECT 1HO3 1 O3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT 1HC7 1 C7 CONECT 1HC8 1 C8 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT 1H10 1 C10 CONECT 1H11 1 C11 CONECT 1H12 1 C12 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H14 1 C14 CONECT 1H15 1 C15 CONECT 1H16 1 C16 CONECT 1H17 1 C17 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT 1H19 1 C19 CONECT 1H20 1 C20 CONECT 1H21 1 C21 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT 1H23 1 C23 CONECT 2H24 1 C24 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 1 C38 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 1 C40 END HET HEQ 96 HETSYN HEQ 3-HYDROXYECHINENONE HETNAM HEQ 3-[18-(4-HYDROXY-2,6,6-TRIMETHYL-CYCLOHEX-1-ENYL)-3,7, HETNAM 2 HEQ 12,16-TETRAMETHYL-OCTADECA-1,3,5,7,9,11,13,15, 17- HETNAM 3 HEQ NONAENYL]-2,4,4-TRIMETHYL-CYCLOHEX-2-ENONE FORMUL HEQ C40 H54 O2 RESIDUE HES 77 CONECT ZN 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 3ZN 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 1HMA 2HMA 3HMA CONECT CAA 4 C2A CBA 1HAA 2HAA CONECT CBA 4 CAA CGA 1HBA 2HBA CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT N B 3ZN 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 1HMB 2HMB 3HMB CONECT CAB 3 C3B CBB HAB CONECT CBB 4 CAB 1HBB 2HBB 3HBB CONECT N C 3ZN 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 1HMC 2HMC 3HMC CONECT CAC 3 C3C CBC HAC CONECT CBC 4 CAC 1HBC 2HBC 3HBC CONECT N D 3ZN 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 1HMD 2HMD 3HMD CONECT CAD 4 C3D CBD 1HAD 2HAD CONECT CBD 4 CAD CGD 1HBD 2HBD 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 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT H2A 1 O2A CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT HAB 1 CAB CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 3HBB 1 CBB CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT HAC 1 CAC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 3HBC 1 CBC CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HBD 1 CBD CONECT 2HBD 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 C4A C6A 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 1H1A 2H1A CONECT CT0 4 C1A CT1 1HT0 2HT0 CONECT CT1 3 CT0 CT6 CT2 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 CR6 CR2 CONECT CR2 3 CR1 CR3 HR2 CONECT CR3 3 CR2 CR4 HR3 CONECT CR4 3 CR3 PA CR5 CONECT CR5 3 CR4 CR6 HR5 CONECT CR6 3 CR1 CR5 HR6 CONECT PA 4 CR4 CA2 CA3 OA1 CONECT OA1 1 PA CONECT CA2 4 PA 1HA2 2HA2 3HA2 CONECT CA3 4 PA 1HA3 2HA3 3HA3 CONECT CS1 4 C2A CS2 CS5 HS1 CONECT CS2 4 CS1 CS3 1HS2 2HS2 CONECT CS3 4 CS2 CS4 1HS3 2HS3 CONECT CS4 4 CS3 CS5 1HS4 2HS4 CONECT CS5 4 CS1 CS4 1HS5 2HS5 CONECT 1HA2 1 CA2 CONECT 2HA2 1 CA2 CONECT 3HA2 1 CA2 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT 3HA3 1 CA3 CONECT HR5 1 CR5 CONECT HR6 1 CR6 CONECT H6A 1 N6A CONECT H8A 1 C8A CONECT 1H1A 1 C1A CONECT 2H1A 1 C1A CONECT 1HT0 1 CT0 CONECT 2HT0 1 CT0 CONECT HT6 1 CT6 CONECT HOH 1 OH CONECT HT4 1 CT4 CONECT HT3 1 CT3 CONECT HT2 1 CT2 CONECT HS1 1 CS1 CONECT 1HS2 1 CS2 CONECT 2HS2 1 CS2 CONECT 1HS3 1 CS3 CONECT 2HS3 1 CS3 CONECT 1HS4 1 CS4 CONECT 2HS4 1 CS4 CONECT 1HS5 1 CS5 CONECT 2HS5 1 CS5 CONECT HR2 1 CR2 CONECT HR3 1 CR3 END HET HET 64 HETNAM HET 3-[2-(2-CYCLOPENTYL-6-{[4-(DIMETHYLPHOSPHORYL)PHENYL] HETNAM 2 HET AMINO}-9H-PURIN-9-YL)ETHYL]PHENOL FORMUL HET C26 H30 N5 O2 P1 RESIDUE HEU 40 CONECT P 4 O2P O1P O5* O3P CONECT O2P 2 P 2HOP CONECT O1P 1 P CONECT O5* 2 P C5* CONECT C5* 4 O5* 1H5* 2H5* C4* CONECT C4* 4 C5* H4* O4* C3* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* H1* N1 C2* 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 1H7 2H7 C8 CONECT C8 4 C7 1H8 2H8 O9 CONECT O9 2 C8 H9 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 H5 C6 CONECT C6 3 N1 C5 H6 CONECT C3* 4 C4* H3* C2* O3* CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT O3* 2 C3* H3T CONECT O3P 2 P 3HOP CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H9 1 O9 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3T 1 O3* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P 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 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 3FE 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 1HMA 2HMA 3HMA CONECT CAA 4 C2A CBA 1HAA 2HAA CONECT CBA 4 CAA CGA 1HBA 2HBA CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT N B 3FE 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 3 C2B CM1 HMB CONECT CM1 3 CMB 1HM1 2HM1 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB 1HBB 2HBB CONECT N C 3FE 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 3 C2C CM2 HMC CONECT CM2 3 CMC 1HM2 2HM2 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC 1HBC 2HBC CONECT N D 3FE 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 1HMD 2HMD 3HMD CONECT CAD 4 C3D CBD 1HAD 2HAD CONECT CBD 4 CAD CGD 1HBD 2HBD 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 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT H2A 1 O2A CONECT HMB 1 CMB CONECT 1HM1 1 CM1 CONECT 2HM1 1 CM1 CONECT HAB 1 CAB CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT HMC 1 CMC CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT HAC 1 CAC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HBD 1 CBD CONECT 2HBD 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- HETNAM 2 HEV DIPROPIONIC ACID FERROUS COMPLEX FORMUL HEV C36 H32 N4 O4 FE1 RESIDUE HEX 20 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 1H6 2H6 3H6 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 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 C3 C2A CONECT C2A 4 C2 1H2A 2H2A 3H2A CONECT C3 3 C2 C4 O3 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N4A 1H4A 2H4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 1H5A 2H5A OP4 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 HBI CGI CONECT CGI 4 CBI 1HGI 2HGI CEI CONECT CEI 4 CGI 1HEI 2HEI PG CONECT PG 4 CEI OG1 OG2 OG3 CONECT OG1 1 PG CONECT OG2 2 PG HG2 CONECT OG3 2 PG HG3 CONECT H2B 1 O2B CONECT H4A 1 N4A CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT HO3 1 O3 CONECT H6 1 C6 CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT HP2 1 OP2 CONECT HP3 1 OP3 CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT HBI 1 CBI CONECT 1HGI 1 CGI CONECT 2HGI 1 CGI CONECT 1HEI 1 CEI CONECT 2HEI 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] HETNAM 2 HEY PYRIDIN-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 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 O6 1H6 2H6 CONECT O6 2 C6 HO6 CONECT HO1 1 O1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 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 1H3 2H3 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 1H4 2H4 CONECT C1 3 P1 C2 H1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT HO7 1 OH CONECT H6 1 C6 CONECT H5 1 C5 CONECT H9 1 C9 CONECT HO1 1 O1 CONECT HO2 1 O2 END HET HF1 29 HETNAM HF1 4-(2-HYDROXY-4-FLUOROPHENYLTHIO)-BUTYLPHOSPHONIC ACID FORMUL HF1 C10 H12 O4 F1 P1 S1 RESIDUE HF3 26 CONECT OB3 21HB3 HFB CONECT OB1 21HB1 HFB CONECT OB2 21HB2 HFB CONECT HFA 6 O00 O1 OAB OAC OA2 OA1 CONECT O00 3HFA HFB HFC CONECT OAB 2HFA HFB CONECT OAC 2HFA HFC CONECT OA2 2HFA 1HA2 CONECT OA1 2HFA 1HA1 CONECT HFB 7 OB3 OB1 OB2 O00 OAB O2 OBC CONECT OBC 2HFB HFC CONECT HFC 6 O00 OAC OBC O3 OC1 OC2 CONECT OC1 2HFC 1HC1 CONECT OC2 2HFC 1HC2 CONECT P 4 O1 O2 O3 O4 CONECT O1 2HFA P CONECT O2 2HFB P CONECT O3 2HFC P CONECT O4 1 P CONECT 1HB3 1 OB3 CONECT 1HB1 1 OB1 CONECT 1HB2 1 OB2 CONECT 1HA2 1 OA2 CONECT 1HA1 1 OA1 CONECT 1HC1 1 OC1 CONECT 1HC2 1 OC2 END HET HF3 26 HETNAM HF3 SMALLEST HF-OXO-PHOSPHATE CLUSTER HF3 FORMUL HF3 H7 O15 HF3 P1 RESIDUE HF5 38 CONECT OBD 2HFD HFB CONECT HFA 6 OAB OAC OAE OA1 O00 OAD CONECT O00 3HFA HFB HFC CONECT OAB 2HFA HFB CONECT OAC 2HFA HFC CONECT OAD 2HFA HFD CONECT OAE 2HFA HFE CONECT OA1 2HFA 1HA1 CONECT HFB 7 OBD O00 OAB OBC OB1 OB2 OB3 CONECT OBC 2HFB HFC CONECT OB1 2HFB 1HB1 CONECT OB2 2HFB 1HB2 CONECT OB3 2HFB 1HB3 CONECT HFC 6 O00 OAC OBC OC1 OC2 OCD CONECT OCD 2HFC HFD CONECT OC1 2HFC 1HC1 CONECT OC2 2HFC 1HC2 CONECT HFD 6 OBD OAD OCD ODE OD1 OD2 CONECT ODE 2HFD HFE CONECT OD1 2HFD 1HD1 CONECT OD2 2HFD 1HD2 CONECT HFE 6 OAE ODE OE1 OE2 OE3 OE4 CONECT OE1 2HFE 1HE1 CONECT OE2 2HFE 1HE2 CONECT OE3 2HFE 1HE3 CONECT OE4 2HFE 1HE4 CONECT 1HA1 1 OA1 CONECT 1HB1 1 OB1 CONECT 1HB2 1 OB2 CONECT 1HB3 1 OB3 CONECT 1HC1 1 OC1 CONECT 1HC2 1 OC2 CONECT 1HD1 1 OD1 CONECT 1HD2 1 OD2 CONECT 1HE1 1 OE1 CONECT 1HE2 1 OE2 CONECT 1HE3 1 OE3 CONECT 1HE4 1 OE4 END HET HF5 38 HETNAM HF5 HF OXO CLUSTER HF5 FORMUL HF5 H12 O21 HF5 RESIDUE HFA 22 CONECT OA 2 HOA CA CONECT CA 4 OA C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB 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 1HB 1 CB CONECT 2HB 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 1H15 2H15 3H15 CONECT H13 1 O13 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H8 1 O8 CONECT H7 1 O7 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT H14 1 O14 CONECT H12 1 C12 END HET HFL 27 HETNAM HFL 5-(3,3-DIHYDROXYPROPENY)-3-METHOXY-BENZENE-1,2-DIOL FORMUL HFL C10 H12 O5 RESIDUE HFM 73 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 3FE C1A C4A CONECT N B 3FE C1B C4B CONECT N C 3FE C1C C4C CONECT N D 3FE C1D C4D 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 1HMA 2HMA 3HMA CONECT CAA 4 C2A CBA 1HAA 2HAA CONECT CBA 4 CAA CGA 1HBA 2HBA CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A 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 1HMB 2HMB 3HMB CONECT CAB 2 C3B OAB CONECT OAB 2 CAB HOB 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 1HMC 2HMC 3HMC CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC 1HBC 2HBC 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 1HMD 2HMD 3HMD CONECT CAD 4 C3D CBD 1HAD 2HAD CONECT CBD 4 CAD CGD 1HBD 2HBD 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 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT H2A 1 O2A CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT HAC 1 CAC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HBD 1 CBD CONECT 2HBD 1 CBD CONECT H2D 1 O2D CONECT HOB 1 OAB END HET HFM 73 HETNAM HFM 2-FORMYL-PROTOPORPHRYN IX FORMUL HFM C33 H30 N4 O5 FE1 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 1H2 2H2 CONECT C3 4 C2 C4 C5 H3 CONECT C4 4 C3 1H4 2H4 3H4 CONECT C5 4 C3 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 1H9 2H9 3H9 CONECT C10 4 C8 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C13 1H15 2H15 3H15 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H8 1 C8 CONECT HO1 1 O1 CONECT HO2 1 O2P CONECT HO3 1 O3P 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 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 N3 1H12 2H12 CONECT N3 3 C12 C13 HN3 CONECT C13 4 N3 C14 1H13 2H13 CONECT C14 4 N2 C13 1H14 2H14 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 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT HN3 1 N3 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 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 C3 F2 F3 CONECT F2 1 C7 CONECT F3 1 C7 CONECT C3 3 C7 C4 C2 CONECT C2 3 C3 C1 H2 CONECT C4 3 C3 C5 N1 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 C11 O10 CONECT O10 1 C10 CONECT C11 4 C10 C12 C13 O11 CONECT C12 4 C11 1H12 2H12 3H12 CONECT C13 4 C11 1H13 2H13 3H13 CONECT O11 2 C11 H11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT H11 1 O11 CONECT HN9 1 N9 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H2 1 C2 END HET HFT 31 HETSYN HFT 2-HYDROXY-2-METHYL-N-(4-NITRO-3-(TRIFLUOROMETHYL) HETSYN 2 HFT PHENYL)PROPANAMIDE; HYDROXYNIPHTHOLIDE HETNAM HFT HYDROXYFLUTAMIDE FORMUL HFT C11 H11 N2 O4 F3 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 1H14 2H14 CONECT C3 4 C2 C4 1H3C 2H3C CONECT C4 4 C3 C7 1H4C 2H4C CONECT C7 4 C4 C10 1H7C 2H7C 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 1H16 2H16 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 1H14 1 N14 CONECT 2H14 1 N14 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT H11 1 N11 CONECT H12 1 C12 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H29 1 N29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H43 1 O43 CONECT H17 1 S17 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 N3 O6 F6 S1 RESIDUE HG 1 CONECT HG 0 END HET HG 1 HETNAM HG MERCURY (II) ION FORMUL HG HG1 2+ RESIDUE HG2 3 CONECT HG 2BR1 BR2 CONECT BR1 1HG CONECT BR2 1HG END HET HG2 3 HETNAM HG2 DIBROMOMERCURY FORMUL HG2 BR2 HG1 RESIDUE HG9 60 CONECT C9 4 C12 1H9 2H9 C1 CONECT C12 4 C9 C15 1H12 2H12 CONECT C15 4 C12 C18 1H15 2H15 CONECT C18 4 C15 C21 1H18 2H18 CONECT C21 4 C18 C24 1H21 2H21 CONECT C24 4 C21 C27 1H24 2H24 CONECT C27 4 C24 C30 1H27 2H27 CONECT C30 3 C27 N33 O34 CONECT N33 3 C30 C35 C36 CONECT O34 1 C30 CONECT C35 4 N33 C60 1H35 2H35 CONECT C36 4 N33 1H36 2H36 C37 CONECT C37 4 C36 H37 O47 C40 CONECT C40 4 C37 H40 O49 C41 CONECT C41 4 C40 H41 O51 C42 CONECT C42 4 C41 H42 O53 C43 CONECT C43 4 C42 1H43 2H43 O44 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 1H60 2H60 CONECT O63 2 C60 H63 CONECT C1 4 C9 1H1 2H1 3H1 CONECT H63 1 O63 CONECT 1H60 1 C60 CONECT 2H60 1 C60 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT H37 1 C37 CONECT H47 1 O47 CONECT H40 1 C40 CONECT H49 1 O49 CONECT H41 1 C41 CONECT H51 1 O51 CONECT H42 1 C42 CONECT H53 1 O53 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT H44 1 O44 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 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 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 C6 HG CONECT HG 2 C7 O3 CONECT C6 3 C7 C4 HC6 CONECT C4 3 C6 C2 HC4 CONECT O1 2 C1 1HO1 CONECT O2 1 C1 CONECT O3 2HG 1HO3 CONECT C2 3 C1 C3 C4 CONECT 1HO1 1 O1 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT 1HO3 1 O3 END HET HGB 17 HETNAM HGB 4-(HYDROXYMERCURY)BENZOIC ACID FORMUL HGB C7 H6 O3 HG1 RESIDUE HGC 5 CONECT HG 1 C1 CONECT C1 4HG 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 1HG CONECT I2 1HG 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 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 1H26 2H26 3H26 CONECT O3 2 C11 C3 CONECT C3 4 O3 C2 1H3 2H3 CONECT C2 4 C3 C1 O2 H2 CONECT C1 4 C2 O3P 1H1 2H1 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 1H32 2H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C33 C35 1H34 2H34 CONECT C35 4 C34 C36 1H35 2H35 CONECT C36 4 C35 C37 1H36 2H36 CONECT C37 4 C36 C38 1H37 2H37 CONECT C38 4 C37 C39 1H38 2H38 CONECT C39 4 C38 C40 1H39 2H39 CONECT C40 4 C39 C42 1H40 2H40 CONECT C42 4 C40 C43 1H42 2H42 CONECT C43 4 C42 C44 1H43 2H43 CONECT C44 4 C43 C9 1H44 2H44 CONECT O1 2 P HO1 CONECT O4 1 P CONECT O5 2 P C4 CONECT C4 4 O5 C5 1H4 2H4 CONECT C5 4 C4 N1 1H5 2H5 CONECT N1 4 C5 C6 C7 C8 CONECT C6 4 N1 1H6 2H6 3H6 CONECT C7 4 N1 1H7 2H7 3H7 CONECT C8 4 N1 1H8 2H8 3H8 CONECT C9 4 C44 1H9 2H9 3H9 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT HO1 1 O1 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 END HET HGP 125 HETNAM HGP (1-HEXADECANOYL-2-TETRADECANOYL-GLYCEROL-3-YL) HETNAM 2 HGP PHOSPHONYL CHOLINE FORMUL HGP C38 H77 N1 O8 P1 RESIDUE HGT 39 CONECT O2 2 C10 HO2 CONECT C10 4 O2 C23 C2 H10 CONECT C23 4 C10 C25 H23 O4 CONECT O4 2 C23 HO4 CONECT C25 4 C23 C24 H25 N2 CONECT N2 3 C25 1HN2 2HN2 CONECT C2 4 C10 C26 H2 O1 CONECT C26 4 C2 O5 1H26 2H26 CONECT O5 2 C26 HO5 CONECT O1 2 C2 C24 CONECT C24 4 C25 O1 H24 N1 CONECT N1 3 C24 HN1 C22 CONECT C22 4 N1 1H22 2H22 C21 CONECT C21 4 C22 1H21 2H21 O3 CONECT O3 2 C21 SNN CONECT SNN 4 O3 O36 O35 O34 CONECT O36 2SNN H36 CONECT O35 2SNN H35 CONECT O34 2SNN H34 CONECT HO5 1 O5 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H2 1 C2 CONECT H24 1 C24 CONECT HN1 1 N1 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H36 1 O36 CONECT H35 1 O35 CONECT H34 1 O34 CONECT H25 1 C25 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H23 1 C23 CONECT HO4 1 O4 CONECT H10 1 C10 CONECT HO2 1 O2 END HET HGT 39 HETNAM HGT (2-((2R,3S,4R,5S,6S)-3-AMINO-4,5-DIHYDROXY-6- HETNAM 2 HGT (HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YLAMINO)ETHOXY) HETNAM 3 HGT 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 1HN2 2HN2 CONECT HN1 1 NH1 CONECT 1HN2 1 NH2 CONECT 2HN2 1 NH2 CONECT HN 1 N CONECT HO 1 O 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 O3 C12 CONECT C12 4 C11 1H12 2H12 C13 CONECT C13 4 C12 1H13 2H13 C14 CONECT C14 4 C13 1H14 2H14 C15 CONECT C15 4 C14 1H15 2H15 C16 CONECT C16 4 C15 1H16 2H16 C17 CONECT C17 4 C16 1H17 2H17 C18 CONECT C18 4 C17 1H18 2H18 C19 CONECT C19 4 C18 1H19 2H19 C20 CONECT C20 4 C19 1H20 2H20 C21 CONECT C21 4 C20 1H21 2H21 C22 CONECT C22 4 C21 1H22 2H22 C23 CONECT C23 4 C22 1H23 2H23 3H23 CONECT O3 2 C11 C3 CONECT C3 4 O3 C2 1H3 2H3 CONECT C2 4 C3 C1 H2 O2 CONECT C1 4 C2 O3P 1H1 2H1 CONECT O3P 2 C1 P1 CONECT O2 2 C2 C31 CONECT C31 3 O2 O31 C32 CONECT O31 1 C31 CONECT C32 4 C31 1H32 2H32 C33 CONECT C33 4 C32 1H33 2H33 C34 CONECT C34 4 C33 1H34 2H34 C35 CONECT C35 4 C34 1H35 2H35 C36 CONECT C36 4 C35 1H36 2H36 C37 CONECT C37 4 C36 1H37 2H37 C38 CONECT C38 4 C37 1H38 2H38 C39 CONECT C39 4 C38 1H39 2H39 C40 CONECT C40 4 C39 1H40 2H40 C42 CONECT C42 4 C40 1H42 2H42 C43 CONECT C43 4 C42 1H43 2H43 C44 CONECT C44 4 C43 1H44 2H44 C45 CONECT C45 4 C44 1H45 2H45 C46 CONECT C46 4 C45 1H46 2H46 C47 CONECT C47 4 C46 1H47 2H47 C48 CONECT C48 4 C47 1H48 2H48 3H48 CONECT O1 2 HO1 P1 CONECT P1 4 O3P O1 O4 O5 CONECT O4 1 P1 CONECT O5 2 P1 C4 CONECT C4 4 O5 1H4 2H4 C5 CONECT C5 4 C4 1H5 2H5 N1 CONECT N1 4 C5 C6 C7 C8 CONECT C6 4 N1 1H6 2H6 3H6 CONECT C7 4 N1 1H7 2H7 3H7 CONECT C8 4 N1 1H8 2H8 3H8 CONECT HO1 1 O1 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 3H48 1 C48 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 END HET HGX 125 HETNAM HGX 1-HEPTADECANOYL-2-TRIDECANOYL-3-GLYCEROL-PHOSPHONYL HETNAM 2 HGX CHOLINE FORMUL HGX C38 H77 N1 O8 P1 RESIDUE HH1 87 CONECT O01 2 C02 C44 CONECT C02 3 O01 NP4 O03 CONECT O03 1 C02 CONECT NP4 3 C02 C05 HP4 CONECT C05 4 NP4 C06 C36 H05 CONECT C06 4 C05 C08 O07 H06 CONECT O07 2 C06 H07 CONECT C08 4 C06 C09 1H08 2H08 CONECT C09 4 C08 N29 C10 C17 CONECT C10 4 C09 C11 1H10 2H10 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 C35 O18 CONECT O18 1 C17 CONECT C19 4 C20 C28 C35 H19 CONECT C20 4 C19 C22 1H20 2H20 CONECT C49 4 C1 C22 1H49 2H49 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 1H36 2H36 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 C48 C45 H44 CONECT C45 4 C44 O46 1H45 2H45 CONECT O46 2 C45 C47 CONECT C47 4 O46 C48 1H47 2H47 CONECT C48 4 C44 C47 1H48 2H48 CONECT C1 3 C49 N1 O2 CONECT N1 3 C1 1HN1 2HN1 CONECT O2 1 C1 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT H22 1 C22 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H19 1 C19 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H30 1 C30 CONECT H29 1 N29 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT 1H08 1 C08 CONECT 2H08 1 C08 CONECT H06 1 C06 CONECT H07 1 O07 CONECT H05 1 C05 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT HP4 1 NP4 CONECT H44 1 C44 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 1H45 1 C45 CONECT 2H45 1 C45 END HET HH1 87 HETSYN HH1 (S)-TETRAHYDROFURAN-3-YL (2S,3S)-4-((S)-4-((1R,3R)-3- HETSYN 2 HH1 (2-AMINO-2-OXOETHYL)-2,3-DIHYDRO-1H-INDEN-1-YL)-2- HETSYN 3 HH1 BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1- HETSYN 4 HH1 PHENYLBUTAN-2-YLCARBAMATE HETNAM HH1 (3S)-TETRAHYDROFURAN-3-YL (1R)-3-{(2R)-4-[(1S,3S)-3- HETNAM 2 HH1 (2-AMINO-2-OXOETHYL)-2,3-DIHYDRO-1H-INDEN-1-YL]-2- HETNAM 3 HH1 BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL}-1-BENZYL-2- HETNAM 4 HH1 HYDROXYPROPYLCARBAMATE 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 1H3 CONECT N4 2 C3 C10 CONECT N5 2 C6 C10 CONECT C6 3 N5 N7 N6 CONECT N6 3 C6 1HN6 2HN6 CONECT N7 3 C6 C8 HN7 CONECT C8 3 N7 C9 O8 CONECT O8 1 C8 CONECT C9 3 N1 C8 C10 CONECT C10 3 N4 N5 C9 CONECT C11 4 C2 O4 1H11 2H11 CONECT O4 2 C11 P1 CONECT P1 4 O4 O1P O2P O3P CONECT O1P 1 P1 CONECT O2P 2 P1 2HOP CONECT O3P 2 P1 P2 CONECT P2 4 O3P O4P O5P O6P CONECT O4P 1 P2 CONECT O5P 2 P2 5HOP CONECT O6P 2 P2 6HOP CONECT 1H3 1 C3 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT HN7 1 N7 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 2HOP 1 O2P CONECT 5HOP 1 O5P CONECT 6HOP 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 HO1 C CONECT C 3 O1 O2 C1 CONECT O2 1 C CONECT C1 3 C C6 C2 CONECT C6 3 C1 H6 C5 CONECT C5 3 C6 H5 C4 CONECT C4 3 C5 H4 C3 CONECT C3 4 C4 H3 O3' C2 CONECT O3' 2 C3 H3' CONECT C2 4 C1 C3 H2 N2 CONECT N2 3 C2 1HN2 2HN2 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 1HN2 1 N2 CONECT 2HN2 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 O3P O4P O1P CONECT O4P 1 P CONECT O1P 2 P H1P CONECT O3P 2 P C1 CONECT C1 4 O3P C2 1H1 2H1 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 1H3 2H3 CONECT O3 2 C3 C4 CONECT C4 3 O3 C5 O1 CONECT O1 1 C4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 1H9 2H9 3H9 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2P 1 O2P CONECT H1P 1 O1P 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 H HN2 CA CONECT CA 4 N HA CB C CONECT CB 4 CA 2HB 1HB CG CONECT CG 4 CB 2HG 1HG CD CONECT CD 4 CG 2HD 1HD CE CONECT CE 4 CD 2HE 3HE CZ CONECT CZ 4 CE 2HZ 1HZ CT CONECT CT 4 CZ 2HT 1HT NH CONECT NH 3 CT 1HH 2HH 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 2HB 1 CB CONECT 1HB 1 CB CONECT 2HG 1 CG CONECT 1HG 1 CG CONECT 2HD 1 CD CONECT 1HD 1 CD CONECT 2HE 1 CE CONECT 3HE 1 CE CONECT 2HZ 1 CZ CONECT 1HZ 1 CZ CONECT 2HT 1 CT CONECT 1HT 1 CT CONECT 1HH 1 NH CONECT 2HH 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 1H 2H CONECT O 2 C HO CONECT C1 4 N C2 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 O8 1H8 2H8 CONECT O8 2 C8 HO8 CONECT HN 1 N CONECT 1H 1 C CONECT 2H 1 C CONECT HO 1 O CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 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 1H7 2H7 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 1HN2 2HN2 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 1H6A 2H6A CONECT O6A 2 C6A HO6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT HN8 1 N8 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN3 1 N3 CONECT 1H6A 1 C6A CONECT 2H6A 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 1H7 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 1HN2 2HN2 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 1H6A 2H6A CONECT O6A 2 C6A HO6 CONECT 1H7 1 C7 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN3 1 N3 CONECT 1H6A 1 C6A CONECT 2H6A 1 C6A CONECT HO6 1 O6A END HET HHR 21 HETNAM HHR 6-HYDROXYMETHYLPTERIN FORMUL HHR C7 H7 N5 O2 RESIDUE HI5 46 CONECT P 5 O2P O3P O4P O5P O1P 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 1H1C 2H1C CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 1H3C 2H3C CONECT O3 3 C3 C11 H3 CONECT C11 3 O3 O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT O2 3 C2 C31 HA CONECT C31 3 O2 C32 O31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C33 1H34 2H34 3H34 CONECT O31 1 C31 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT H2 1 C2 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT HA 1 O2 CONECT H3 1 O3 CONECT H1P 1 O1P CONECT H2P 1 O2P CONECT H4P 1 O4P CONECT H5P 1 O5P CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 END HET HI5 46 HETNAM HI5 2-(BUTYRYLOXY)-1-{[(TETRAHYDROXYPHOSPHORANYL)OXY] HETNAM 2 HI5 METHYL}ETHYL BUTYRATE FORMUL HI5 C11 H25 O9 P1 RESIDUE HI6 37 CONECT O3 1 C14 CONECT C14 3 O3 N4 C11 CONECT N4 3 C14 1HN4 2HN4 CONECT C11 3 C14 C12 C10 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 1H8 2H8 CONECT O2 2 C8 C7 CONECT C7 4 O2 N2 1H7 2H7 CONECT N2 3 C7 C6 C2 CONECT C2 3 N2 C3 C1 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 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H10 1 C10 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 CONECT HO1 1 O1 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] HETNAM 2 HI6 PYRIDINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM FORMUL HI6 C14 H16 N4 O3 2+ RESIDUE HIA 21 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HBC 2HBC 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 1HXT 2HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HBC 1 CB CONECT 2HBC 1 CB CONECT HD1 1 ND1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT 1HXT 1 NXT CONECT 2HXT 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 1H8 2H8 3H8 CONECT C9 4 O3 1H9 2H9 3H9 CONECT CX 4 O4 1HX 2HX 3HX 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 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1HX 1 CX CONECT 2HX 1 CX CONECT 3HX 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 O5 I1 RESIDUE HIC 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 1HB 2HB 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 1HZ 2HZ 3HZ CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT 1HZ 1 CZ CONECT 2HZ 1 CZ CONECT 3HZ 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 N A N B N C N D CONECT N A 3FE C1A C4A CONECT N B 3FE C1B C4B CONECT N C 3FE C1C C4C CONECT N D 3FE C4D C1D CONECT C1A 3 N A CHA C2A CONECT CHA 3 C1A C4D HHA CONECT C4D 3 N D CHA C3D CONECT C1B 3 N B CHB C2B CONECT CHB 3 C1B C4A HHB CONECT C4A 3 N A CHB C3A CONECT C1C 3 N C CHC C2C CONECT CHC 3 C1C C4B HHC CONECT C4B 3 N B CHC C3B CONECT C1D 3 N D CHD C2D CONECT CHD 3 C1D C4C HHD CONECT C4C 3 N C CHD C3C CONECT C2A 3 C1A CAA C3A CONECT CAA 4 C2A CBA 1HAA 2HAA CONECT C3A 3 C4A C2A CMA CONECT CMA 4 C3A 1HMA 2HMA 3HMA CONECT CBA 4 CAA CGA 1HBA 2HBA 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 1HMB 2HMB 3HMB CONECT C3B 3 C4B C2B CAB CONECT CAB 4 C3B CBB 1HAB 2HAB CONECT CBB 4 CAB 1HBB 2HBB 3HBB CONECT C2C 4 C1C CAC CIF C3C CONECT CAC 4 C2C CBC 1HAC 2HAC CONECT CBC 4 CAC 1HBC 2HBC 3HBC CONECT CIF 4 C2C 1HIF 2HIF 3HIF CONECT C3C 3 C4C C2C OMC CONECT OMC 1 C3C CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D 1HMD 2HMD 3HMD CONECT C3D 3 C4D C2D CAD CONECT CAD 4 C3D CBD 1HAD 2HAD CONECT CBD 4 CAD CGD 1HBD 2HBD 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 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT H2A 1 O2A CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 3HBB 1 CBB CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 3HBC 1 CBC CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HBD 1 CBD CONECT 2HBD 1 CBD CONECT H2D 1 O2D CONECT 1HIF 1 CIF CONECT 2HIF 1 CIF CONECT 3HIF 1 CIF 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 N4 O5 FE1 1+ RESIDUE HII 21 CONECT C 3 CA O H CONECT O 1 C CONECT CA 4 C CB CN HA CONECT CN 4 CA 1HN 2HN 3HN CONECT CB 4 CA CG 1HB 2HB 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 1HNZ 2HNZ CONECT H 1 C CONECT HA 1 CA CONECT 1HN 1 CN CONECT 2HN 1 CN CONECT 3HN 1 CN CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD2 1 CD2 CONECT 1HNZ 1 NZ CONECT 2HNZ 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 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 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 1H10 2H10 3H10 CONECT C11 4 C7 1H11 2H11 3H11 CONECT C12 4 C4 C1' 1H12 2H12 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 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- HETNAM 2 HIN CHLOROETHYLKETONE FORMUL HIN C16 H21 N2 O3 CL1 RESIDUE HIO 19 CONECT C1 3 C2 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 H12 CONECT C2 3 C1 N3 O2 CONECT O2 1 C2 CONECT N3 3 C2 C4 O3 CONECT O3 2 N3 HO3 CONECT C4 4 N3 C41 C42 H4 CONECT C41 4 C4 1H41 2H41 3H41 CONECT C42 4 C4 1H42 2H42 3H42 CONECT H12 1 O12 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 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 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB 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 2HOP CONECT O3P 2 P 3HOP CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD2 1 CD2 CONECT HE2 1 NE2 CONECT HE1 1 CE1 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT HXT 1 OXT END HET HIP 26 HETNAM HIP ND1-PHOSPHONOHISTIDINE FORMUL HIP C6 H11 N3 O5 P1 1+ RESIDUE HIQ 33 CONECT N 31HN 2HN CA CONECT CA 4 N HA CB C CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG 1HB 2HB 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 C2 CONECT O1 2 C1 H1 CONECT O2 2 C2 H2 CONECT O3 2 C3 H3 CONECT C1 4 O1 C2 1H1C 2H1C CONECT C2 4 NE2 O2 C1 C3 CONECT C3 4 O3 C2 1H3C 2H3C CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT H1 1 O1 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT H3 1 O3 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT H2 1 O2 CONECT HD1 1 ND1 CONECT HXT 1 OXT END HET HIQ 33 HETNAM HIQ 1-[1,2-DIHYDROXY-1-(HYDROXYMETHYL)ETHYL]-L-HISTIDINE FORMUL HIQ C9 H16 N3 O5 RESIDUE HIS 21 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 1HB 2HB 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 HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 HA1 C13 C3 O25 CONECT C3 4 CA1 H3 C5 C9 CONECT C5 4 C3 1H5 2H5 3H5 CONECT C9 4 C3 1H9 2H9 3H9 CONECT C13 3 CA1 O14 CA2 CONECT O14 1 C13 CONECT CA2 4 C13 HA2 C21 C17 CONECT C17 4 CA2 1H17 2H17 3H17 CONECT C21 3 CA2 O1 O22 CONECT O22 2 C21 H22 CONECT O1 1 C21 CONECT O25 2 CA1 HO2 CONECT HA1 1 CA1 CONECT HA2 1 CA2 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT H3 1 C3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT HO2 1 O25 CONECT H22 1 O22 END HET HIT 26 HETNAM HIT 2-(ALPHA-HYDROXYISOVALERYL) PROPIONIC ACID FORMUL HIT C8 H14 O4 RESIDUE HLE 28 CONECT N 3 C2 OH HN CONECT OH 2 N HO CONECT CA 4 C1 C CB HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG 1HD1 2HD1 3HD1 CONECT CD2 4 CG 1HD2 2HD2 3HD2 CONECT C 3 CA O H CONECT O 1 C CONECT C1 4 CA C2 O3 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 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 CG CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 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 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 1HN 2HN CONECT CA 4 N C HA CB CONECT CB 4 CA HB OH CG CONECT CG 4 CB HG CD1 CD2 CONECT CD1 4 CG 1HD1 2HD1 3HD1 CONECT CD2 4 CG 1HD2 2HD2 3HD2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OH 2 CB HO CONECT OXT 2 C HXT CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT HB 1 CB CONECT HO 1 OH CONECT HG 1 CG CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 1 CD2 CONECT HXT 1 OXT END HET HLU 23 HETNAM HLU BETA-HYDROXYLEUCINE FORMUL HLU C6 H13 N1 O3 RESIDUE HM2 40 CONECT N1 2 C5 C1 CONECT N2 2 C7 C6 CONECT N3 2 C6 C8 CONECT N4 3 HN4 C7 C10 CONECT C1 3 N1 H1 C2 CONECT C2 3 C1 H2 C3 CONECT C3 3 C2 H3 C4 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 1H10 2H10 C11 CONECT C11 4 C10 1H11 2H11 C12 CONECT C12 3 C11 C17 C13 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 1H18 2H18 3H18 CONECT CL1 1 C9 CONECT HN4 1 N4 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 END HET HM2 40 HETNAM HM2 5-CHLORO-6-METHYL-N-(2-PHENYLETHYL)-2-PYRIDIN-2- HETNAM 2 HM2 YLPYRIMIDIN-4-AMINE FORMUL HM2 C18 H17 N4 CL1 RESIDUE HM4 38 CONECT S 2 C1 C3 CONECT N1 2 C2 C3 CONECT N2 3 C3 C4 HN2 CONECT N3 2 C6 C5 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 O3 O2 CONECT C11 4 O3 C12 C13 C14 CONECT C12 4 C11 1H12 2H12 3H12 CONECT C13 4 C11 1H13 2H13 3H13 CONECT C14 4 C11 1H14 2H14 3H14 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 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 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 C3 C1 CONECT N1 2 C3 C2 CONECT N2 3 C4 C3 HN2 CONECT N3 2 C6 C5 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 C11 CONECT C11 4 C10 C13 C12 C14 CONECT C12 4 C11 1H12 2H12 3H12 CONECT C13 4 C11 1H13 2H13 3H13 CONECT C14 4 C11 1H14 2H14 3H14 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 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 END HET HM5 37 HETNAM HM5 3-[(2,2-DIMETHYLPROPANOYL)AMINO]-N-1,3-THIAZOL-2- HETNAM 2 HM5 YLPYRIDINE-2-CARBOXAMIDE FORMUL HM5 C14 H16 N4 O2 S1 RESIDUE HMA 15 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA 1HB 2HB 3HB CONECT C 3 CA O N2 CONECT O 1 C CONECT N2 3 C HN2 OH CONECT OH 2 N2 HO CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 3HB 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 1HA 2HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB OD1 OD2 HG CONECT CE 4 OD2 1HE 2HE 3HE CONECT C 3 CA O H1 CONECT OD1 2 CG HD1 CONECT OD2 2 CG CE CONECT O 1 C CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 CG CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 3HE 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 C2 C6 O1 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 O7 1H7 2H7 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 1H7 1 C7 CONECT 2H7 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 1HN5 2HN5 CONECT C1 3BR1 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 1HN5 1 N5 CONECT 2HN5 1 N5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN2 1 N2 CONECT H2 1 C2 CONECT H3 1 C3 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- HETNAM 2 HMD TETRAHYDRO-3AH-PYRROLO[2,3-C]AZEPIN-8-ONE FORMUL HMD C11 H10 N5 O2 BR1 RESIDUE HME 79 CONECT FE 4 N D N B N A N C CONECT N C 3FE C4C C1C CONECT N B 3FE C4B C1B CONECT N A 3FE C4A C1A CONECT N D 3FE C1D C4D CONECT C4C 3 N C CHC C3C CONECT C3C 3 C4C CAC C2C CONECT C2C 3 C3C CMC C1C CONECT C1C 3 N C C2C C4B CONECT C4B 3 N B C1C C3B CONECT C3B 3 C4B C2B CMB CONECT C2B 3 C3B CAB C1B CONECT C1B 3 N B C2B CHB CONECT CHB 3 C1B CHA HHB CONECT CHA 3 CHB C4A HHA CONECT C4A 3 N A CHA C3A CONECT C3A 3 C4A C2A CMA CONECT C2A 3 C3A C1A CAA CONECT C1A 3 N A C2A C4D CONECT C4D 3 N D C1A C3D CONECT C3D 3 C4D CAD C2D CONECT C2D 3 C3D CMD C1D CONECT C1D 3 N D C2D CHD CONECT CHD 3 C1D CHC HHD CONECT CHC 3 C4C CHD HHC CONECT CAC 4 C3C CBC 1HAC 2HAC CONECT CBC 4 CAC 1HBC 2HBC 3HBC CONECT CMC 4 C2C 1HMC 2HMC 3HMC CONECT CMB 4 C3B 1HMB 2HMB 3HMB CONECT CAB 4 C2B CBB 1HAB 2HAB CONECT CBB 4 CAB 1HBB 2HBB 3HBB CONECT CMA 4 C3A 1HMA 2HMA 3HMA CONECT CAA 4 C2A CBA 1HAA 2HAA CONECT CBA 4 CAA CGA 1HBA 2HBA CONECT CGA 3 CBA O1A O2A CONECT O1A 2 CGA H1A CONECT O2A 1 CGA CONECT CAD 4 C3D CBD 1HAD 2HAD CONECT CBD 4 CAD CGD 1HBD 2HBD CONECT CGD 3 CBD O1D O2D CONECT O1D 2 CGD H1D CONECT O2D 1 CGD CONECT CMD 4 C2D 1HMD 2HMD 3HMD CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 3HBB 1 CBB CONECT 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT HHB 1 CHB CONECT HHA 1 CHA CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT H1A 1 O1A CONECT 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HBD 1 CBD CONECT 2HBD 1 CBD CONECT H1D 1 O1D CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 3HBC 1 CBC CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC END HET HME 79 HETNAM HME PORPHYCENE CONTAINING FE FORMUL HME C34 H36 N4 O4 FE1 RESIDUE HMF 26 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB C1 1HG 2HG CONECT C1 3 CG 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT H2 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 C12P CONECT P1A 4 O3A O1A O2A O5*A CONECT O1A 1 P1A CONECT O2A 1 P1A CONECT O5*A 2 P1A C5*A CONECT C5*A 4O5*A C4*A 1H5* 2H5* CONECT C4*A 4C5*A O4*A C3*A H4*A CONECT O4*A 2C4*A C1*A CONECT C3*A 4C4*A O3*A C2*A H3*A CONECT O3*A 2C3*A P3*A CONECT C2*A 4C3*A O2*A C1*A H2* CONECT O2*A 2C2*A H2*A CONECT C1*A 4O4*A C2*A N9A H1*A CONECT P3*A 4O3*A O7A O8A O9A CONECT O7A 1P3*A CONECT O8A 1P3*A CONECT O9A 1P3*A CONECT N9A 3C1*A C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A 1H2A 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 1H8A CONECT N6A 3 C6A H61A H62A CONECT C11P 4C12P C13P C14P C10P CONECT C12P 4 O6A C11P 1H12 2H12 CONECT C13P 4C11P 1H13 2H13 3H13 CONECT C14P 4C11P 1H14 2H14 3H14 CONECT C10P 4C11P O10P C9P 1H10 CONECT O10P 2C10P H10 CONECT C9P 3C10P O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P H8 C7P CONECT C7P 4 N8P C6P 1H7P 2H7P CONECT C6P 4 C7P C5P 1H6P 2H6P CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P H4 C3P CONECT C3P 4 N4P C2P 1H3P 2H3P CONECT C2P 4 C3P S1P 1H2P 2H2P CONECT S1P 2 C2P C1 CONECT C1 3 S1P O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 O7 C4 C6 CONECT O7 2 C3 HX CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 3 C4 O3 O4 CONECT O3 1 C5 CONECT O4 1 C5 CONECT C6 4 C3 1H6 2H6 3H6 CONECT H2*A 1O2*A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H10 1O10P CONECT H8 1 N8P CONECT H4 1 N4P CONECT HX 1 O7 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H2P 1 C2P CONECT 2H2P 1 C2P CONECT 1H3P 1 C3P CONECT 2H3P 1 C3P CONECT 1H6P 1 C6P CONECT 2H6P 1 C6P CONECT 1H7P 1 C7P CONECT 2H7P 1 C7P CONECT 1H10 1C10P CONECT 1H13 1C13P CONECT 2H13 1C13P CONECT 3H13 1C13P CONECT 1H14 1C14P CONECT 2H14 1C14P CONECT 3H14 1C14P CONECT 1H12 1C12P CONECT 2H12 1C12P CONECT 1H5* 1C5*A CONECT 2H5* 1C5*A CONECT H4*A 1C4*A CONECT H3*A 1C3*A CONECT H2* 1C2*A CONECT H1*A 1C1*A CONECT 1H2A 1 C2A CONECT 1H8A 1 C8A 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 1HCM 2HCM 3HCM 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 1HN4 2HN4 CONECT C5A 3 C4A C6A C7A CONECT C6A 3 N1A C5A HC6 CONECT C7A 4 C5A O1 1HC7 2HC7 CONECT O1 2 C7A HO1 CONECT HO1 1 O1 CONECT 1HC7 1 C7A CONECT 2HC7 1 C7A CONECT HC6 1 C6A CONECT 1HN4 1 N4A CONECT 2HN4 1 N4A CONECT 1HCM 1 CM2 CONECT 2HCM 1 CM2 CONECT 3HCM 1 CM2 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 1HB 2HB CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG 1HD1 2HD1 3HD1 CONECT CD2 4 CG 1HD2 2HD2 3HD2 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 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 CG CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 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 1H1 2H1 CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C6 CONECT C3 3 C2 C9 C4 CONECT C4 4 C3 O2 C5 H4 CONECT C5 4 C1 C4 O5 C11 CONECT C6 3 C2 C7 H6 CONECT C7 3 C6 O6 C8 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 C12 C11 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 1H16 2H16 CONECT O4 2 C14 C16 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT HO5 1 O5 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H12 1 C12 CONECT H4 1 C4 CONECT H6 1 C6 END HET HMK 34 HETNAM HMK (6AR,12AR)-6H-[1,3]DIOXOLO[5,6][1]BENZOFURO[3,2-C] HETNAM 2 HMK CHROMENE-3,6A(12AH)-DIOL FORMUL HMK C16 H12 O6 RESIDUE HMM 25 CONECT C31 4 N07 1H31 2H31 3H31 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 1H14 2H14 CONECT C15 3 C14 C16 1H15 CONECT C16 3 C15 C17 1H16 CONECT C17 4 N11 C16 C18 1H17 CONECT C18 4 C17 O19 1H18 2H18 CONECT O19 2 C18 HO19 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 1H16 1 C16 CONECT 1H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT HO19 1 O19 END HET HMM 25 HETNAM HMM 5-HYDROXYMETHYL-2-METHYL-5,8-DIHYDRO-[1,2,4] HETNAM 2 HMM TRIAZOLO[1,2-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 1HC3 2HC3 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 1H11 2H11 3H11 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 1HC9 2HC9 CONECT O9 2 C9 HO9 CONECT HO1B 1 O1B CONECT HC2 1 C2 CONECT HO2 1 O2 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT HO4 1 O4 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HN2 1 N2 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 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT HO9 1 O9 END HET HMN 42 HETNAM HMN 2,4,6,7,8,9-HEXAHYDROXY-5-METHYLCARBOXAMIDO NONANOIC HETNAM 2 HMN ACID 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 1H20 2H20 3H20 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 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 H17 1 O17 CONECT H15 1 C15 CONECT H16 1 C16 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 N C2 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' 1H1' 2H1' CONECT C2' 4 C1' C3' C4' H2' CONECT C3' 4 C2' 1H3' 2H3' 3H3' CONECT C4' 4 C2' 1H4' 2H4' 3H4' CONECT N 3 C1 O5 HN CONECT O5 2 N HO5 CONECT HO4 1 O4 CONECT H2 1 C2 CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT H2' 1 C2' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 3H3' 1 C3' CONECT 1H4' 1 C4' CONECT 2H4' 1 C4' CONECT 3H4' 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 1HN 2HN CONECT CA 4 N CB CH2 HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG NE 1HD 2HD CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HN1 CONECT NH2 3 CZ 1HN2 2HN2 CONECT C 3 CH2 O OXT CONECT O 1 C CONECT CH2 4 CA C 1HC 2HC CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT HNE 1 NE CONECT HN1 1 NH1 CONECT 1HN2 1 NH2 CONECT 2HN2 1 NH2 CONECT 1HC 1 CH2 CONECT 2HC 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 H1 C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 H2 C4 CONECT C4 3 N3 C5 O4 CONECT O3 2 H3 CM5 CONECT O4 1 C4 CONECT C5 3 C4 C6 CM5 CONECT CM5 4 O3 C5 1HM5 2HM5 CONECT C6 3 N1 C5 H6 CONECT H6 1 C6 CONECT 1HM5 1 CM5 CONECT 2HM5 1 CM5 CONECT H3 1 O3 CONECT H1 1 N1 CONECT H2 1 N3 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 HO1 1 O1 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HO22 1 O22 CONECT HC23 1 C23 CONECT HC24 1 C24 CONECT HC25 1 C25 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 1H5C 2H5C CONECT C6 4 C5 C7 1H6C 2H6C CONECT C7 4 C6 C8 1H7C 2H7C CONECT C8 4 C7 C9 1H8C 2H8C CONECT C9 4 C8 1H9C 2H9C 3H9C CONECT O10 2 C4 H10 CONECT O11 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT H10 1 O10 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 3H9C 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 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 3NI 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 1HMA 2HMA 3HMA CONECT CAA 4 C2A CBA 1HAA 2HAA CONECT CBA 4 CAA CGA 1HBA 2HBA CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT N B 3NI 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 1HMB 2HMB 3HMB CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB 1HBB 2HBB CONECT N C 3NI 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 1HMC 2HMC 3HMC CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC 1HBC 2HBC CONECT N D 3NI 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 1HMD 2HMD 3HMD CONECT CAD 4 C3D CBD 1HAD 2HAD CONECT CBD 4 CAD CGD 1HBD 2HBD 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 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT H2A 1 O2A CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT HAB 1 CAB CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT HAC 1 CAC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HBD 1 CBD CONECT 2HBD 1 CBD CONECT H2D 1 O2D END HET HNI 75 HETNAM HNI PROTOPORPHYRIN IX CONTAINING NI(II) FORMUL HNI C34 H32 N4 O4 NI1 RESIDUE HNP 30 CONECT C1 4 C2 O2 1H1 2H1 CONECT C2 4 C1 C5 O5 H2 CONECT C3 4 C4 C7 O5 N1 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 1H1 1 C1 CONECT 2H1 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 HO 1 CONECT HO 0 END HET HO 1 HETNAM HO HOLMIUM ATOM FORMUL HO HO1 RESIDUE HO3 1 CONECT HO 0 END HET HO3 1 HETNAM HO3 HOLMIUM (III) ATOM FORMUL HO3 HO1 3+ RESIDUE HOA 4 CONECT N 2 O HN CONECT O 2 N HO CONECT HN 1 N CONECT HO 1 O END HET HOA 4 HETNAM HOA HYDROXYAMINO GROUP FORMUL HOA H2 N1 O1 RESIDUE HOB 109 CONECT P 4 O5* O1P O3P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT C3* 4 C4* O3* H3* C2* CONECT C2* 4 C3* 1H2* 2H2* C1* CONECT C1* 4 C2* H1* O1 O4* CONECT O4* 2 C4* C1* CONECT O1 2 C1* C2 CONECT C2 4 O1 1H2 2H2 C3 CONECT C3 4 C2 1H3 2H3 C4 CONECT C4 4 C3 1H4 2H4 N5 CONECT N5 3 C4 H5 C6 CONECT C6 3 N5 O7 O8 CONECT O8 2 C6 C9 CONECT C9 4 O8 9H C10 C14 CONECT C14 4 C9 C13 1H14 2H14 CONECT C13 4 C14 C12 1H13 2H13 CONECT C12 4 C13 C19 C11 C15 CONECT C11 3 C12 C10 C16 CONECT C10 4 C9 C11 1H10 2H10 CONECT C16 3 C11 6H1 C17 CONECT C17 4 C16 1H17 2H17 C18 CONECT C18 4 C17 8H1 C19 C23 CONECT C19 4 C12 C18 9H1 C20 CONECT C20 4 C19 1H20 2H20 C21 CONECT C21 4 C20 1H21 2H21 C22 CONECT C22 4 C21 C24 C27 C23 CONECT C23 4 C18 C22 C25 3H2 CONECT C25 4 C23 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C22 C26 7H2 C28 CONECT C28 4 C27 8H2 C29 C30 CONECT C29 4 C28 1H29 2H29 3H29 CONECT C30 4 C28 1H30 2H30 C31 CONECT C31 4 C30 1H31 2H31 C32 CONECT C32 4 C31 1H32 2H32 C33 CONECT C33 4 C32 3H3 C34 C35 CONECT C34 4 C33 1H34 2H34 3H34 CONECT C35 4 C33 1H35 2H35 3H35 CONECT C24 4 C22 1H24 2H24 3H24 CONECT C15 4 C12 1H15 2H15 3H15 CONECT O7 1 C6 CONECT O3* 2 C3* H3T CONECT O3P 2 P 3HOP CONECT H3T 1 O3* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 N5 CONECT 9H 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 6H1 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 8H1 1 C18 CONECT 9H1 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 7H2 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H2 1 C23 CONECT 8H2 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H3 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P END HET HOB 109 HETNAM HOB CHOLEST-5-EN-3-YL 3-[(2-DEOXY-5-O-PHOSPHONO-BETA-D- HETNAM 2 HOB GLYCERO-PENTOFURANOSYL)OXY]PROPYLCARBAMATE FORMUL HOB C36 H62 N1 O9 P1 RESIDUE HOC 27 CONECT C8 4 C7 3H8 2H8 1H8 CONECT C7 4 C8 C6 2H7 1H7 CONECT OH 2 C2 HOH CONECT C1 3 C2 O1A O1B CONECT C2 4 OH C1 C3 H2 CONECT C3 4 C2 C4 2H3 1H3 CONECT C4 4 C3 C5 2H4 1H4 CONECT C5 4 C4 C6 2H5 1H5 CONECT C6 4 C7 C5 2H6 1H6 CONECT O1A 2 C1 H1A CONECT O1B 1 C1 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT HOH 1 OH CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 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 1H21 2H21 CONECT C22 4 C21 N6 1H22 2H22 CONECT C23 4 C24 N6 1H23 2H23 CONECT C24 4 C23 N5 1H24 2H24 CONECT C25 4 N6 1H25 2H25 3H25 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 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 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'- HETNAM 2 HOE BI-BENZIMIDAZOLE FORMUL HOE C25 H25 N6 O1 1+ RESIDUE HOH 3 CONECT O 21H 2H CONECT 1H 1 O CONECT 2H 1 O END HET HOH 3 HETNAM HOH WATER FORMUL HOH H2 O1 RESIDUE HOL 109 CONECT P 4 O5* O1P O3P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT C3* 4 C4* O3* H3* C2* CONECT C2* 4 C3* 1H2* 2H2* C1* CONECT C1* 4 C2* H1* O1 O4* CONECT O4* 2 C4* C1* CONECT O1 2 C1* C2 CONECT C2 4 O1 1H2 2H2 C3 CONECT C3 4 C2 1H3 2H3 C4 CONECT C4 4 C3 1H4 2H4 N5 CONECT N5 3 C4 H5 C6 CONECT C6 3 N5 O7 O8 CONECT O8 2 C6 C9 CONECT C9 4 O8 9H C10 C14 CONECT C14 4 C9 C13 1H14 2H14 CONECT C13 4 C14 C12 1H13 2H13 CONECT C12 4 C13 C19 C11 C15 CONECT C11 3 C12 C10 C16 CONECT C10 4 C9 C11 1H10 2H10 CONECT C16 3 C11 6H1 C17 CONECT C17 4 C16 1H17 2H17 C18 CONECT C18 4 C17 8H1 C19 C23 CONECT C19 4 C12 C18 9H1 C20 CONECT C20 4 C19 1H20 2H20 C21 CONECT C21 4 C20 1H21 2H21 C22 CONECT C22 4 C21 C24 C27 C23 CONECT C23 4 C18 C22 C25 3H2 CONECT C25 4 C23 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C22 C26 7H2 C28 CONECT C28 4 C27 8H2 C29 C30 CONECT C29 4 C28 1H29 2H29 3H29 CONECT C30 4 C28 1H30 2H30 C31 CONECT C31 4 C30 1H31 2H31 C32 CONECT C32 4 C31 1H32 2H32 C33 CONECT C33 4 C32 3H3 C34 C35 CONECT C34 4 C33 1H34 2H34 3H34 CONECT C35 4 C33 1H35 2H35 3H35 CONECT C24 4 C22 1H24 2H24 3H24 CONECT C15 4 C12 1H15 2H15 3H15 CONECT O7 1 C6 CONECT O3* 2 C3* H3T CONECT O3P 2 P 3HOP CONECT H3T 1 O3* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 N5 CONECT 9H 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 6H1 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 8H1 1 C18 CONECT 9H1 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 7H2 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H2 1 C23 CONECT 8H2 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H3 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P END HET HOL 109 HETNAM HOL CHOLEST-5-EN-3-YL 3-[(2-DEOXY-5-O-PHOSPHONO-ALPHA-D- HETNAM 2 HOL GLYCERO-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 1HA4 CONECT CA5 3 CA4 CA6 OA4 CONECT CA6 3 CA5 CA7 1HA6 CONECT CA7 3 CA6 CA8 1HA7 CONECT CA8 3 CA3 CA7 CA9 CONECT CA9 3 CA CA8 CB8 CONECT CB 4 CA CB7 1HB 2HB CONECT CB7 4 CB OA1 1HB7 2HB7 CONECT CB8 4 CA9 1HB8 2HB8 3HB8 CONECT OA2 1 CA2 CONECT OA3 2 CA2 CA3 CONECT OA4 2 CA5 1HO4 CONECT OA1 2 CB7 1HO1 CONECT 1HB8 1 CB8 CONECT 2HB8 1 CB8 CONECT 3HB8 1 CB8 CONECT 1HA7 1 CA7 CONECT 1HA6 1 CA6 CONECT 1HO4 1 OA4 CONECT 1HA4 1 CA4 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HB7 1 CB7 CONECT 2HB7 1 CB7 CONECT 1HO1 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 C6 C2 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 1H12 2H12 CONECT C11 4 C12 C10 O19 H11 CONECT C10 4 C11 C9 C13 H10 CONECT C9 4 C10 C8 1H9 2H9 CONECT C8 4 C7 C9 1H8 2H8 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 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 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 1H12 1 C12 CONECT 2H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 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 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 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- HETNAM 2 HOP CYCLOHEXANOL FORMUL HOP C23 H27 N1 O4 RESIDUE HOQ 37 CONECT C1 3 O1 C2 OXT 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 1H51 2H51 3H51 CONECT C52 4 C5 1H52 2H52 3H52 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 1H9 2H9 3H9 CONECT C10 4 C21 1H10 2H10 3H10 CONECT HXT 1 OXT CONECT H2 1 C2 CONECT HOM 1 O22 CONECT H3 1 C3 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 3H51 1 C51 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT 3H52 1 C52 CONECT H6 1 C6 CONECT HO 1 O82 CONECT HN7 1 N7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 END HET HOQ 37 HETNAM HOQ (1R)-2-(1-CARBOXY-2-HYDROXY-2-METHYL-PROPYL)-5,5- HETNAM 2 HOQ DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID FORMUL HOQ C11 H19 N1 O5 S1 RESIDUE HOZ 21 CONECT N 3 CA 1HN 2HN CONECT CA 4 N C CB HA CONECT C 4 CA N1 1H 2H CONECT N1 3 C 1HN1 2HN1 CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1H 1 C CONECT 2H 1 C CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 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 N8 C2 C32 CONECT C1 3 C10 C6 H1 CONECT C2 3 C N H2 CONECT C3 4 N 1H3 2H3 3H3 CONECT C4 3 N C32 C5 CONECT C5 3 C4 O1 N1 CONECT C6 3 C1 N1 C8 CONECT C8 3 C6 N3 H8 CONECT C9 4 N3 1H9 2H9 3H9 CONECT C10 3 C1 N3 C11 CONECT C11 3 C10 O2 N4 CONECT C12 3 N4 C13 C14 CONECT C13 3 C12 C16 H13 CONECT C14 3 C12 N5 H14 CONECT C15 4 N5 1H15 2H15 3H15 CONECT C16 3 C13 N5 C23 CONECT C18 4 N6 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 N7 1H20 2H20 CONECT C21 4 N7 1H21 2H21 3H21 CONECT C22 4 N7 1H22 2H22 3H22 CONECT C23 3 C16 O3 N11 CONECT C24 3 O4 C25 N8 CONECT C25 3 C24 N9 N10 CONECT C26 3 N10 C27 H26 CONECT C27 3 C26 N9 H27 CONECT C28 4 N9 1H28 2H28 3H28 CONECT C29 4 N11 C30 1H29 2H29 CONECT C30 4 C29 C31 1H30 2H30 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 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT H26 1 C26 CONECT H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 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- HETSYN 2 HP1 DIMETHYLAMINO 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 1H9 2H9 3H9 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 1H15 2H15 3H15 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 1H21 2H21 3H21 CONECT C22 4 N7 1H22 2H22 3H22 CONECT C20 4 N7 C19 1H20 2H20 CONECT C18 4 C19 N6 1H18 2H18 CONECT C19 4 C20 C18 1H19 2H19 CONECT N6 3 C18 C31 HN6 CONECT C3 4 N 1H3 2H3 3H3 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 1H28 2H28 3H28 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 1H30 2H30 CONECT C29 4 C30 N11 1H29 2H29 CONECT N11 3 C23 C29 H11 CONECT O6 2 C1 HO6 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT H26 1 C26 CONECT H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT H32 1 C32 CONECT HN1 1 N1 CONECT HN4 1 N4 CONECT HN6 1 N6 CONECT HN8 1 N8 CONECT H11 1 N11 CONECT HO6 1 O6 END HET HP2 89 HETSYN HP2 IMIDAZOLE-PYRROLE-HYDROXYPYRROLE-PYRROLE-BETA ALANINE- HETSYN 2 HP2 DIMETHYLAMINO PROPYLAMIDE HETNAM HP2 HYDROXYPYRROLE-IMIDAZOLE-PYRROLE POLYAMIDE FORMUL HP2 C31 H41 N11 O6 RESIDUE HP3 13 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 1H3 2H3 CONECT O3 2 C3 HO3 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT 1H3 1 C3 CONECT 2H3 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 1H20 2H20 3H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 1H26 2H26 3H26 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 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 1H1 2H1 3H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 N3 H3 CONECT C4 4 C3 C1' 1H4 2H4 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 1HN3 2HN3 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 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 1HN3 1 N3 CONECT 2HN3 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 1HB 2HB 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 1HCH 2HCH 3HCH CONECT 1HCH 1 CH CONECT 2HCH 1 CH CONECT 3HCH 1 CH CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT H 1 N CONECT HN2 1 N CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ 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 2HOP CONECT O3P 2 P 3HOP CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT O4* 2 C4* 4HO* CONECT O3* 2 C3* 3HO* CONECT C1* 4 O1* C2* 1H1* 2H1* CONECT O1* 2 C1* 1HO* CONECT C3* 4 O3* C4* C2* H3* CONECT C4* 4 C5* O4* C3* H4* CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT 1H1* 1 C1* CONECT 2H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 1HO* 1 O1* CONECT 3HO* 1 O3* CONECT 4HO* 1 O4* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT H3* 1 C3* CONECT H4* 1 C4* 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 31HN 2HN CA CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 3 CG CE1 CE2 CONECT CE1 3 CD CZ1 1HE CONECT CE2 3 CD CZ2 2HE CONECT CZ1 3 CE1 CH 1HZ CONECT CZ2 3 CE2 CH 2HZ CONECT CH 3 CZ1 CZ2 1HH CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HE 1 CE1 CONECT 2HE 1 CE2 CONECT 1HZ 1 CZ1 CONECT 2HZ 1 CZ2 CONECT 1HH 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 C6 C2 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 O17 C10 H9 CONECT C10 4 C9 O18 C11 H10 CONECT C11 4 C10 O12 1H11 2H11 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 HO7 1 O7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H17 1 O17 CONECT H10 1 C10 CONECT H18 1 O18 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H14 1 O14 CONECT H15 1 O15 END HET HPF 32 HETNAM HPF 1-[(2-HYDROXYLPHENYL)AMINO]3-GLYCEROLPHOSPHATE FORMUL HPF C9 H14 N1 O7 P1 RESIDUE HPG 12 CONECT O1 1 C1 CONECT C1 4 O1 C2 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 O3 1H3 2H3 CONECT O3 2 C3 HO3 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT HO3 1 O3 END HET HPG 12 HETNAM HPG HYDROXYPROPYLOXY GROUP FORMUL HPG C3 H7 O2 RESIDUE HPH 23 CONECT C 3 CA O H CONECT O 2 C HO CONECT CA 4 C N CB HA CONECT N 3 CA 1HN 2HN CONECT CB 4 CA CG 1HB 2HB 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 HA 1 CA CONECT HO 1 O CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 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 23 HETNAM HPH PHENYLALANINOL GROUP FORMUL HPH C9 H12 N1 O1 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 1H07 2H07 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 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 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 1H28 2H28 CONECT C29 4 C25 C30 1H29 2H29 CONECT C30 3 C29 O31 O32 CONECT O31 2 C30 H31 CONECT O32 1 C30 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H10 1 C10 CONECT H09 1 N09 CONECT H08 1 C08 CONECT H21 1 O21 CONECT 1H07 1 C07 CONECT 2H07 1 C07 CONECT H01 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H24 1 N24 CONECT H25 1 C25 CONECT 1H28 1 N28 CONECT 2H28 1 N28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT H31 1 O31 END HET HPI 59 HETNAM HPI N-(1-CARBOXY-3-PHENYLPROPYL)PHENYLALANYL-ALPHA- HETNAM 2 HPI ASPARAGINE FORMUL HPI C23 H27 N3 O6 RESIDUE HPL 27 CONECT C1 4 C6 C2 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C12 1H5 2H5 CONECT C6 4 C1 1H6 2H6 3H6 CONECT C12 4 C5 N13 1H12 2H12 CONECT N13 3 C12 C14 H13 CONECT C14 3 N13 O16 H14 CONECT O16 1 C14 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H12 1 C12 CONECT 2H12 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 1H1C 2H1C CONECT C2 4 C1 C3 1H2C 2H2C CONECT C3 4 C2 C4 1H3C 2H3C CONECT C4 4 C3 C5 1H4C 2H4C CONECT C5 4 C4 N6 1H5C 2H5C CONECT N6 3 C1 C5 C7 CONECT C7 4 N6 C8 1H7C 2H7C CONECT C8 4 C7 C9 O39 H8 CONECT C9 4 C8 O10 1H9C 2H9C 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 1H38 2H38 3H38 CONECT O39 2 C8 H39 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT H8 1 C8 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT H39 1 O39 CONECT H16 1 C16 CONECT H13 1 C13 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 H35 1 C35 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 1 C38 END HET HPM 70 HETNAM HPM N-{5-[(7-{[(2S)-2-HYDROXY-3-PIPERIDIN-1-YLPROPYL]OXY}- HETNAM 2 HPM 6-METHOXYQUINAZOLIN-4-YL)AMINO]PYRIMIDIN-2-YL}BENZAMIDE FORMUL HPM C28 H31 N7 O4 RESIDUE HPN 24 CONECT N1 31HN1 2HN1 C1 CONECT C1 3 N1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 1H2 2H2 C3 CONECT C3 4 C2 1H3 2H3 C4 CONECT C4 4 C3 1H4 2H4 C5 CONECT C5 4 C4 1H5 2H5 C6 CONECT C6 4 C5 1H6 2H6 C7 CONECT C7 4 C6 1H7 2H7 3H7 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 END HET HPN 24 HETNAM HPN HEPTANAMIDE FORMUL HPN C7 H15 N1 O1 RESIDUE HPO 27 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 3 C5 O1 C7 CONECT C7 4 C6 P1 1H7 2H7 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H7 1 C7 CONECT 2H7 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 C5 O4 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 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 31HN 2HN CA CONECT CA 4 N C CB HA CONECT C 3 CA O CM CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 3 CG CE1 CE2 CONECT CE1 3 CD CZ1 1HE CONECT CE2 3 CD CZ2 2HE CONECT CZ1 3 CE1 CH 1HZ CONECT CZ2 3 CE2 CH 2HZ CONECT CH 3 CZ1 CZ2 1HH CONECT CM 4 C 1HM 2HM 3HM CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HE 1 CE1 CONECT 2HE 1 CE2 CONECT 1HZ 1 CZ1 CONECT 2HZ 1 CZ2 CONECT 1HH 1 CH CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 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 1H8 2H8 CONECT N9 3 C4 C8 C1* CONECT C1* 4 N9 C2* O4* H1* CONECT C2* 4 C1* C3* O2* H2* CONECT O2* 2 C2* *HO2 CONECT C3* 4 C2* C4* O3* H3* CONECT O3* 2 C3* *HO3 CONECT C4* 4 C3* C5* O4* H4* CONECT O4* 2 C1* C4* CONECT C5* 4 C4* O5* 1H5* 2H5* CONECT O5* 2 C5* *HO5 CONECT H2 1 C2 CONECT HO6 1 O6 CONECT HN7 1 N7 CONECT 1H8 1 C8 CONECT 2H8 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 1H5* 1 C5* CONECT 2H5* 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 H3 C4 CONECT C4 3 C3 H4 C5 CONECT C5 3 C4 C6 O12 CONECT C6 3 C1 C5 H6 CONECT O12 2 C5 P13 CONECT P13 4 O12 O16 O14 O15 CONECT O14 2 P13 H14 CONECT O15 2 P13 H15 CONECT O16 1 P13 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 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 3H4 2H4 1H4 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 2H11 1H11 CONECT C12 4 C11 C13 2H12 1H12 CONECT C13 4 O3 C12 2H13 1H13 CONECT 3H4 1 C4 CONECT 2H4 1 C4 CONECT 1H4 1 C4 CONECT H1 1 N1 CONECT H2 1 N2 CONECT H3 1 O3 CONECT 2H11 1 C11 CONECT 1H11 1 C11 CONECT 2H12 1 C12 CONECT 1H12 1 C12 CONECT 2H13 1 C13 CONECT 1H13 1 C13 END HET HPT 25 HETNAM HPT 6-HYDROXYPROPYLTHYMINE FORMUL HPT C8 H12 N2 O3 RESIDUE HPX 26 CONECT CB3 3 CB2 HB3 CB4 CONECT CB4 3 CB3 HB4 CB5 CONECT CB5 3 CB4 HB5 CB6 CONECT CB6 3 CB5 CB1 HB6 CONECT CB1 3 CB6 CA6 CB2 CONECT CB2 3 CB3 CB1 HB2 CONECT CA6 3 CB1 CA5 OA4 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 CA1 OA3 CONECT OA3 2 CA2 HA3 CONECT CA1 3 CA2 OA2 OA1 CONECT OA2 2 CA1 HA2 CONECT OA1 1 CA1 CONECT HA2 1 OA2 CONECT HA3 1 OA3 CONECT H1 1 CA3 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HB2 1 CB2 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB6 1 CB6 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 HQ 41 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 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 1H17 2H17 3H17 CONECT O1 2 N1 HO1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 END HET HQ 41 HETNAM HQ 2-HEPTYL-1,4-DIHYDROXY-QUINOLINIUM FORMUL HQ C16 H22 N1 O2 1+ 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 1H9 2H9 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 C12 C14 H10 CONECT C14 3 C10 C5 S35 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 1H12 2H12 CONECT C13 4 C12 C6 1H13 2H13 CONECT C6 4 C13 C16 1H6 2H6 CONECT C16 4 C6 N3 1H16 2H16 CONECT N3 3 C16 C8 HN3 CONECT C8 3 N3 O31 C18 CONECT O31 1 C8 CONECT C18 3 C8 C24 N2 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 C26 O28 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 1H9 1 C9 CONECT 2H9 1 C9 CONECT H29 1 O29 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT HN3 1 N3 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H4 1 C4 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H28 1 O28 CONECT H5 1 C5 CONECT H15 1 C15 CONECT H7 1 C7 END HET HQC 59 HETNAM HQC 3-{6-[(8-HYDROXY-QUINOLINE-2-CARBONYL)-AMINO]-2- HETNAM 2 HQC THIOPHEN-2-YL-HEXANOYLAMINO}-4-OXO-BUTYRI ACID FORMUL HQC C24 H25 N3 O6 S1 RESIDUE HQL 54 CONECT C1 3 C22 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C21 C5 CONECT C5 4 C4 O1 C15 H5 CONECT O1 2 C5 C6 CONECT C6 4 O1 C14 C7 H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 N1 1H8 2H8 CONECT N1 3 C8 C13 C9 CONECT C9 4 N1 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 3 C11 N5 N2 CONECT N2 2 C12 N3 CONECT N3 2 N2 N4 CONECT N4 2 N3 N5 CONECT N5 2 C12 N4 CONECT C13 4 N1 C14 1H13 2H13 CONECT C14 4 C6 C13 1H14 2H14 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 H22 1 C22 CONECT H21 1 C21 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET HQL 54 HETSYN HQL HQL-79 HETNAM HQL 4-(BENZHYDRYLOXY)-1-[3-(1H-TETRAAZOL-5-YL)PROPYL] HETNAM 2 HQL PIPERIDINE FORMUL HQL C22 H26 N5 O1 RESIDUE HQO 40 CONECT C1 3 O1 C2 C10 CONECT O1 2 C1 1HO1 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 1H11 2H11 CONECT C12 4 C13 C14 1H12 2H12 CONECT C13 4 C11 C12 1H13 2H13 CONECT C14 4 C12 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 1H17 2H17 3H17 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT HC2 1 C2 CONECT 1HO1 1 O1 CONECT HC9 1 C9 CONECT HC8 1 C8 CONECT HC7 1 C7 CONECT HC6 1 C6 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 1HAL 2HAL CONECT CAM 4 CAL CBB 1HAM 2HAM 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 HAT CAB CAF CONECT CAB 2 CAT NAA CONECT NAA 1 CAB CONECT CAF 3 CAT CAH HAF CONECT CAH 3 CAU CAF HAH CONECT 1HAL 1 CAL CONECT 2HAL 1 CAL CONECT 1HAM 1 CAM CONECT 2HAM 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 1H7 2H7 3H7 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 H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT HN3 1 N3 CONECT HN1 1 N1 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 HRB 52 CONECT CP5 4 CP4 1HP5 2HP5 3HP5 CONECT CP4 4 CP5 CP3 1HP4 2HP4 CONECT CP3 4 CP4 CP2 1HP3 2HP3 CONECT CP2 4 CP3 CP1 1HP2 2HP2 CONECT CP1 4 CP2 C5 1HP1 2HP1 CONECT C5 4 CP1 O1 C4 H5 CONECT O1 2 C5 C2 CONECT C2 4 O1 C3 H2 O2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C5 C3 NE2 H4 CONECT NE2 3 C4 CE1 CD2 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 1HB 2HB CONECT CA 4 CB C HA N CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT N 3 CA HN CA1 CONECT CA1 3 N OA1 CA2 CONECT CA2 4 CA1 1HA2 2HA2 3HA2 CONECT OA1 1 CA1 CONECT HO 1 O CONECT HA 1 CA CONECT HN 1 N CONECT 1HA2 1 CA2 CONECT 2HA2 1 CA2 CONECT 3HA2 1 CA2 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H5 1 C5 CONECT 1HP1 1 CP1 CONECT 2HP1 1 CP1 CONECT 1HP2 1 CP2 CONECT 2HP2 1 CP2 CONECT 1HP3 1 CP3 CONECT 2HP3 1 CP3 CONECT 1HP4 1 CP4 CONECT 2HP4 1 CP4 CONECT 1HP5 1 CP5 CONECT 2HP5 1 CP5 CONECT 3HP5 1 CP5 END HET HRB 52 HETNAM HRB N-ACETYL-1-[(2R,3S,5R)-5-HYDROXY-2- HETNAM 2 HRB PENTYLTETRAHYDROFURAN-3-YL]-L-HISTIDINE FORMUL HRB C17 H27 N3 O5 RESIDUE HRG 29 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG' 1HB 2HB CONECT CG 4 CG' CD 1HG 2HG CONECT CG' 4 CB CG 1HG' 2HG' CONECT CD 4 CG NE 1HD 2HD CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HN1 CONECT NH2 3 CZ 1HN2 2HN2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 NH1 CONECT 1HN2 1 NH2 CONECT 2HN2 1 NH2 CONECT HNE 1 NE CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HG' 1 CG' CONECT 2HG' 1 CG' CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT HXT 1 OXT END HET HRG 29 HETNAM HRG L-HOMOARGININE FORMUL HRG C7 H16 N4 O2 1+ RESIDUE HRI 20 CONECT CZ 4 CH1 CH2 HCZ CL CONECT CH1 4 CZ CF1 1HCH 2HCH CONECT CF1 4 CH1 CI1 CI2 1HCF CONECT CI1 4 CF1 1HI1 2HI1 3HI1 CONECT CI2 4 CF1 1HI2 2HI2 3HI2 CONECT CH2 3 CZ OF2 OF3 CONECT OF2 1 CH2 CONECT OF3 2 CH2 HOF3 CONECT CL 1 CZ CONECT HOF3 1 OF3 CONECT HCZ 1 CZ CONECT 1HCH 1 CH1 CONECT 2HCH 1 CH1 CONECT 1HCF 1 CF1 CONECT 1HI1 1 CI1 CONECT 2HI1 1 CI1 CONECT 3HI1 1 CI1 CONECT 1HI2 1 CI2 CONECT 2HI2 1 CI2 CONECT 3HI2 1 CI2 END HET HRI 20 HETNAM HRI ALPHA-CHLOROISOCAPROIC ACID FORMUL HRI C6 H11 O2 CL1 RESIDUE HRP 27 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB 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 OX CE3 CONECT CE3 3 CZ3 CD2 HE3 CONECT CD2 3 CG CE2 CE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 1 C CONECT OX 2 CZ3 HOX CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HOX 1 OX CONECT HE3 1 CE3 END HET HRP 27 HETNAM HRP 5-HYDROXY-L-TRYPTOPHAN FORMUL HRP C11 H11 N2 O3 RESIDUE HSA 26 CONECT CB 4 CG CA 1HB 2HB 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 1H4 2H4 CONECT OP4 2 C P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P 2HO CONECT OP3 2 P 3HO CONECT N 3 CA 1HN 2HN CONECT CA 4 CB C N HA CONECT HE1 1 CE1 CONECT HE2 1 NE2 CONECT HD2 1 CD2 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1H4 1 C CONECT 2H4 1 C CONECT 2HO 1 OP2 CONECT 3HO 1 OP3 END HET HSA 26 HETNAM HSA PHOSPHORIC ACID MONO-[2-AMINO-3-(3H-IMIDAZOL-4-YL)- HETNAM 2 HSA PROPYL]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 1H3 2H3 CONECT O1 1 C2 CONECT O2 2 C2 HO2 CONECT C4 4 C3 O3 1H4 2H4 CONECT O3 2 C4 HO3 CONECT HN1 1 NA CONECT HN2 1 NA CONECT H1 1 C1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT HO2 1 O2 CONECT 1H4 1 C4 CONECT 2H4 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 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 1H16 2H16 3H16 CONECT S1 4 C1 O1S O2S F CONECT O1S 1 S1 CONECT O2S 1 S1 CONECT F 1 S1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 END HET HSF 53 HETNAM HSF 1-HEXADECYLSULFONYL FLUORIDE FORMUL HSF C16 H33 O2 F1 S1 RESIDUE HSL 14 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OD CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB 1HG 2HG OD CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT OD 2 C CG END HET HSL 14 HETNAM HSL HOMOSERINE LACTONE FORMUL HSL C4 H7 N1 O2 RESIDUE HSM 17 CONECT N 3 CA 1H 2H CONECT CA 4 N CB 1HA 2HA CONECT CB 4 CA CG 1HB 2HB 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 1H 1 N CONECT 2H 1 N CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 3 CB CD2 ND1 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 P1 1H10 2H10 CONECT P1 4 O1 O2 C10 O5 CONECT O5 1 P1 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HO4 1 O4 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 1H1 2H1 3H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 S C5 C7 H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT HN1 1 N1 CONECT HO2 1 O2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 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 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 1H21 2H21 CONECT C22 4 C21 N6 1H22 2H22 CONECT N6 3 C22 C23 C25 CONECT C23 4 N6 C24 1H23 2H23 CONECT C24 4 N5 C23 1H24 2H24 CONECT C25 4 N6 1H25 2H25 3H25 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 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H25 1 C25 CONECT 2H25 1 C25 CONECT 1H25 1 C25 END HET HT 56 HETSYN HT HOECHST 33258 HETNAM HT 2'-(4-HYDROXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'- HETNAM 2 HT BI-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 1H21 2H21 CONECT C22 4 C21 N6 1H22 2H22 CONECT N6 3 C22 C23 C25 CONECT C23 4 N6 C24 1H23 2H23 CONECT C24 4 N5 C23 1H24 2H24 CONECT C25 4 N6 1H25 2H25 3H25 CONECT C26 4 O1 C27 1H26 2H26 CONECT C27 4 C26 1H27 2H27 3H27 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 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 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 1HN1 2HN1 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 C9 N4 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 C16 N6 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 1HN7 2HN7 CONECT N8 2 C22 HN8 CONECT 1HN1 1 N1 CONECT 2HN1 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 1HN7 1 N7 CONECT 2HN7 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] HETNAM 2 HT2 BENZIMIDAZOLE FORMUL HT2 C22 H18 N8 RESIDUE HTA 56 CONECT C1 3 C2 N1 O2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 C5 H3 CONECT C4 3 C3 N2 O3 CONECT C5 4 C3 C6 1H5 2H5 CONECT C6 4 C5 C7 C8 H6 CONECT C7 4 C6 1H7 2H7 3H7 CONECT C8 4 C6 1H8 2H8 3H8 CONECT C9 4 C10 C11 N2 H9 CONECT C10 3 C9 N3 O4 CONECT C11 4 C9 C12 1H11 2H11 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 1H18 2H18 3H18 CONECT C19 4 O5 1H19 2H19 3H19 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 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)- HETNAM 2 HTA PROPANOYL]-O-TYROSINE-N-METHYLAMIDE FORMUL HTA C19 H29 N3 O5 RESIDUE HTC 31 CONECT N1 3 S13 C2 HN1 CONECT S13 4 N1 C15 O17 O16 CONECT O17 1 S13 CONECT O16 1 S13 CONECT C15 3 S13 C18 C19 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 C3 C4 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 H24 1 O24 CONECT H19 1 C19 CONECT H22 1 C22 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1 1 O1 CONECT HO 1 O END HET HTC 31 HETNAM HTC 3-{[(4-CARBOXY-2-HYDROXYANILINE]SULFONYL}THIOPHENE-2- HETNAM 2 HTC CARBOXYLIC ACID FORMUL HTC C12 H9 N1 O7 S2 RESIDUE HTF 37 CONECT C8 4 C7 1H8 2H8 3H8 CONECT C7 4 C8 C6 2H7 3H7 CONECT C6 4 C7 C5 2H6 3H6 CONECT C5 4 C6 C4 2H5 3H5 CONECT C4 4 C5 C3 2H4 3H4 CONECT C3 4 C4 C2 2H3 3H3 CONECT C2 4 C3 C1 2H2 3H2 CONECT C1 3 C2 N O1 CONECT O1 1 C1 CONECT N 3 C1 HN CA CONECT CA 4 N HA C CB CONECT C 3 CA O OD CONECT O 1 C CONECT OD 2 C CG CONECT CG 4 OD 2HG 3HG CB CONECT CB 4 CA CG 2HB 3HB CONECT HN 1 N CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT HA 1 CA CONECT 2HG 1 CG CONECT 3HG 1 CG CONECT 2HB 1 CB CONECT 3HB 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 O5 C2 H1 CONECT S1 2 C1 C1' CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 1H6 2H6 CONECT O6 2 C6 HO6 CONECT C1' 4 S1 C2' 1H1' 2H1' CONECT C2' 4 C1' C3' 1H2' 2H2' CONECT C3' 4 C2' C4' 1H3' 2H3' CONECT C4' 4 C3' C5' 1H4' 2H4' CONECT C5' 4 C4' C6' 1H5' 2H5' CONECT C6' 4 C5' C7' 1H6' 2H6' CONECT C7' 4 C6' 1H7' 2H7' 3H7' CONECT 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT 3H7' 1 C7' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 1H4' 1 C4' CONECT 2H4' 1 C4' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT H1 1 C1 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 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 HTG 45 HETNAM HTG HEPTYL 1-THIOHEXOPYRANOSIDE FORMUL HTG C13 H26 O5 S1 RESIDUE HTI 28 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA S 1HB 2HB CONECT S 2 CB CAH CONECT CAH 4 S OAI CAJ HAH CONECT OAI 2 CAH HAI CONECT CAJ 4 CAH CAK 1HAJ 2HAJ CONECT CAK 4 CAJ NAL CAM HAK CONECT NAL 4 CAK 1HAL 2HAL 3HAL CONECT CAM 3 CAK OAN OAO CONECT OAN 1 CAM CONECT OAO 1 CAM CONECT C 3 CA O H CONECT O 1 C CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HAH 1 CAH CONECT HAI 1 OAI CONECT 1HAJ 1 CAJ CONECT 2HAJ 1 CAJ CONECT HAK 1 CAK CONECT 1HAL 1 NAL CONECT 2HAL 1 NAL CONECT 3HAL 1 NAL CONECT H 1 C END HET HTI 28 HETNAM HTI (4S)-4-{[(2S)-2-AMINO-3-OXOPROPYL]SULFANYL}-L- HETNAM 2 HTI HOMOSERINATE FORMUL HTI C7 H14 N2 O4 S1 RESIDUE HTL 50 CONECT N1* 2 C2* C6* CONECT C2* 3 N1* C2A N3* CONECT C2A 4 C2* 1H2A 2H2A 3H2A CONECT N3* 2 C2* C4* CONECT C4* 3 N3* N4* C5* CONECT N4* 3 C4* 1H4* 2H4* CONECT C5* 3 C4* C6* C35 CONECT C6* 3 N1* C5* H6* CONECT C35 4 C5* N3 1H35 2H35 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 1H4A 2H4A 3H4A CONECT C5A 4 C5 C5B 1H5A 2H5A CONECT C5B 4 C5A O5G 1H5B 2H5B 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 HO22 CONECT O23 2 P2 HO23 CONECT C1' 3 C2 O2' C3' CONECT O2' 1 C1' CONECT C3' 4 C1' 1H3' 2H3' 3H3' CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT 1H4* 1 N4* CONECT 2H4* 1 N4* CONECT H6* 1 C6* CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 3H4A 1 C4A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 1H5B 1 C5B CONECT 2H5B 1 C5B CONECT HO13 1 O13 CONECT HO22 1 O22 CONECT HO23 1 O23 CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 3H3' 1 C3' END HET HTL 50 HETSYN HTL 2-ACETYL-3-[(4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL]-4- HETSYN 2 HTL METHYL-5-(4,6,6-TRIHYDROXY-3,5-DIOXA-4,6-DIPHOSPHAHEX- HETSYN 3 HTL 1-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 H1A C1 CONECT C1 3 O1A O1B C2 CONECT C2 3 C1 C3 O6 CONECT C3 3 C2 H3 C4 CONECT C4 4 C3 H4 O4 C5 CONECT C5 4 C4 H5 N5 C6 CONECT C6 4 C5 H6 O6 O7 CONECT C7 4 O7 1H7 2H7 C8 CONECT C8 4 C7 1H8 2H8 C9 CONECT C9 4 C8 1H9 2H9 O9 CONECT C10 3 N5 O10 C11 CONECT C11 4 C10 1H11 2H11 3H11 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 HO4 1 O4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 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 C2 O1 1H1 2H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 1H7 2H7 3H7 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 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 1H6 2H6 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 1H6 1 C6 CONECT 2H6 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 1H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 O10 1H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 N8 1H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C1 C6 1H7 2H7 CONECT N8 3 C1 C5 C9 CONECT C9 4 N8 1H9 2H9 3H9 CONECT O10 2 C3 C11 CONECT C11 3 O10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 O20 1H13 CONECT C14 3 C13 C15 C16 CONECT C15 3 C14 C17 1H15 CONECT C16 3 C14 C18 1H16 CONECT C17 3 C15 C19 1H17 CONECT C18 3 C16 C19 1H18 CONECT C19 3 C17 C18 1H19 CONECT O20 2 C13 1H20 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H1 1 C1 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H20 1 O20 CONECT 1H13 1 C13 CONECT 1H16 1 C16 CONECT 1H18 1 C18 CONECT 1H19 1 C19 CONECT 1H17 1 C17 CONECT 1H15 1 C15 END HET HTQ 41 HETSYN HTQ HYDROXY-PHENYL-ACETIC ACID 8-METHYL-8-AZA- HETSYN 2 HTQ BICYCLO[3.2.1]OCT-3-YL ESTER HETNAM HTQ HOMOTROPINE FORMUL HTQ C16 H21 N1 O3 RESIDUE HTR 28 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG OH HB CONECT OH 2 CB HO 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HO 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 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 1H6C 2H6C CONECT C7 4 C6 C8 C11 H7 CONECT C8 3 C7 C14 H8 CONECT C9 4 C10 1H9C 2H9C C90 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C7 C10 C12 H11 CONECT C12 4 C4 C11 N2 C13 CONECT N2 3 C12 HA C90 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 3 C8 C13 C15 CONECT C15 4 C14 1H15 2H15 3H15 CONECT C90 4 C9 N2 1H90 2H90 CONECT H1 1 N1 CONECT H2 1 C2 CONECT 1H90 1 C90 CONECT 2H90 1 C90 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT HA 1 N2 CONECT H3 1 C3 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 END HET HUB 39 HETNAM HUB HUPERZINE B FORMUL HUB C16 H20 N2 O1 RESIDUE HUP 38 CONECT C1 3 N1 C2 O1 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 1H6 2H6 CONECT C7 4 C6 C8 C11 H7 CONECT C8 4 C7 C14 1H8 2H8 CONECT C9 4 C10 1H9 2H9 3H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C7 C10 C12 CONECT C12 4 C4 C11 C13 N2 CONECT N2 3 C12 1HN2 2HN2 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 1H15 2H15 3H15 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT H10 1 C10 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 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 3CL1 C2 C17 CONECT N1 2 C3 C4 CONECT C3 3 N1 C2 C15 CONECT C4 3 N1 C5 C13 CONECT N2 3 C14 1HN2 2HN2 CONECT C14 3 N2 C13 C15 CONECT C2 3 C1 C3 HC2 CONECT C17 3 C1 C16 H17 CONECT C15 3 C3 C14 C16 CONECT C5 4 C4 C6 1HC5 2HC5 CONECT C13 3 C4 C14 C11 CONECT C6 4 C5 C7 C12 HC6 CONECT C7 3 C6 C8 HC7 CONECT C12 4 C6 C11 1H12 2H12 CONECT C8 3 C7 C9 C18 CONECT C9 4 C8 C11 1HC9 2HC9 CONECT C18 4 C8 C10 1H18 2H18 CONECT C11 4 C13 C12 C9 H11 CONECT C10 4 C18 1H10 2H10 3H10 CONECT C16 3 C17 C15 H16 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HC2 1 C2 CONECT H17 1 C17 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 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- HETNAM 2 HUX METHANOCYCLOOCTA[B]QUINOLIN-12-AMINE FORMUL HUX C18 H19 N2 CL1 RESIDUE HV5 22 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 CG3 CONECT CG1 4 CB 1HG1 2HG1 3HG1 CONECT CG2 4 CB 1HG2 2HG2 3HG2 CONECT CG3 4 CB 1HG3 2HG3 3HG3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 3HG1 1 CG1 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 1 CG2 CONECT 1HG3 1 CG3 CONECT 2HG3 1 CG3 CONECT 3HG3 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 1HN 2HN CONECT CB 4 N CG 1HB 2HB 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 1HM 2HM 3HM CONECT OH 2 CD1 HOH CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 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 1HN 2HN CONECT CA1 4 N CB1 CM HA1 CONECT CB1 4 CA1 CG1 1HB1 2HB1 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 1HB2 2HB2 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 1HM2 2HM2 3HM2 CONECT C 3 CA2 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA1 1 CA1 CONECT 1HB1 1 CB1 CONECT 2HB1 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 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT HD4 1 CD4 CONECT HE3 1 CE3 CONECT HD3 1 CD3 CONECT HE4 1 CE4 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 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 1H7 2H7 CONECT C8 4 C7 N8 C9 H8 CONECT N8 3 C8 1H8 2H8 CONECT C9 3 C8 O91 O92 CONECT O91 1 C9 CONECT O92 2 C9 OH92 CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT 1H8 1 N8 CONECT 2H8 1 N8 CONECT OH92 1 O92 END HET HWD 23 HETSYN HWD WILLARDIINE HETNAM HWD 2-AMINO-3-(2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)- HETNAM 2 HWD PROPIONIC ACID FORMUL HWD C7 H9 N3 O4 RESIDUE HWG 57 CONECT C1 3 C6 C2 C26 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C38 C4 CONECT C4 3 C3 H4 C5 CONECT C5 3 C4 C6 C30 CONECT C6 3 C1 C5 H6 CONECT C7 3 C12 H7 C8 CONECT C8 3 C7 H8 C9 CONECT C9 3 C8 O13 C10 CONECT C10 3 C9 O16 C11 CONECT C11 3 C10 C12 C34 CONECT C12 3 C7 C11 C39 CONECT O13 2 C9 C14 CONECT C14 4 O13 1H14 2H14 C15 CONECT C15 4 C14 1H15 2H15 O16 CONECT O16 2 C10 C15 CONECT C26 4 C1 1H26 2H26 3H26 CONECT C30 4 C5 1H30 2H30 3H30 CONECT C34 4 C11 1H34 2H34 3H34 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 1H46 2H46 3H46 CONECT C50 4 C45 1H50 2H50 3H50 CONECT C54 4 C45 1H54 2H54 3H54 CONECT H41 1 N41 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H2 1 C2 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 3H46 1 C46 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT 3H50 1 C50 CONECT 1H54 1 C54 CONECT 2H54 1 C54 CONECT 3H54 1 C54 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 END HET HWG 57 HETSYN HWG 3,5-DIMETHYL-BENZOIC ACID N-TERT-BUTYL-N'-(5-METHYL-2, HETSYN 2 HWG 3-DIHYDRO-BENZO[1,4]DIOXINE-6-CARBONYL)-HYDRAZIDE, HETSYN 3 HWG BYI6830 HETNAM HWG N-(TERT-BUTYL)-3,5-DIMETHYL-N'-[(5-METHYL-2,3-DIHYDRO- HETNAM 2 HWG 1,4-BENZODIOXIN-6-YL)CARBONYL]BENZOHYDRAZIDE FORMUL HWG C23 H28 N2 O4 RESIDUE HXA 56 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 1H22 2H22 3H22 CONECT HO2 1 O2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 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 1HN6 2HN6 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' 1H5' 2H5' 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 1HPB 2HPB CONECT CPA 4 CPB CP7 CP9 CP8 CONECT CP7 4 CPA OP3 CP6 HP7 CONECT CP9 4 CPA 1HP9 2HP9 3HP9 CONECT CP8 4 CPA 1HP8 2HP8 3HP8 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 1HP5 2HP5 CONECT CP4 4 CP5 CP3 1HP4 2HP4 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HP1 CONECT CP2 4 NP1 CP1 1HP2 2HP2 CONECT CP1 4 CP2 S 1HP1 2HP1 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 1HM2 2HM2 CONECT CM3 4 CM2 CM4 1HM3 2HM3 CONECT OM2 1 CM1 CONECT CM4 4 CM3 CM5 1HM4 2HM4 CONECT CM5 4 CM4 CM6 1HM5 2HM5 CONECT CM6 4 CM5 1HM6 2HM6 3HM6 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H12 1 O12 CONECT H22 1 O22 CONECT H31 1 O31 CONECT H32 1 O32 CONECT 1HPB 1 CPB CONECT 2HPB 1 CPB CONECT HP7 1 CP7 CONECT 1HP8 1 CP8 CONECT 2HP8 1 CP8 CONECT 3HP8 1 CP8 CONECT 1HP9 1 CP9 CONECT 2HP9 1 CP9 CONECT 3HP9 1 CP9 CONECT HP3 1 OP3 CONECT HP2 1 NP2 CONECT 1HP5 1 CP5 CONECT 2HP5 1 CP5 CONECT 1HP4 1 CP4 CONECT 2HP4 1 CP4 CONECT HP1 1 NP1 CONECT 1HP2 1 CP2 CONECT 2HP2 1 CP2 CONECT 1HP1 1 CP1 CONECT 2HP1 1 CP1 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 1HM3 1 CM3 CONECT 2HM3 1 CM3 CONECT 1HM4 1 CM4 CONECT 2HM4 1 CM4 CONECT 1HM5 1 CM5 CONECT 2HM5 1 CM5 CONECT 1HM6 1 CM6 CONECT 2HM6 1 CM6 CONECT 3HM6 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 1H11 2H11 C12 CONECT C10 4 C11 C9 1H10 2H10 CONECT C12 4 C11 1H12 2H12 3H12 CONECT C9 4 C10 C8 1H9 2H9 CONECT C8 4 C9 C7 1H8 2H8 CONECT C7 4 C8 C6 1H7 2H7 CONECT C6 4 C7 C5 1H6 2H6 CONECT C5 4 C6 C4 1H5 2H5 CONECT C4 4 C5 C3 1H4 2H4 CONECT C3 4 C4 C2 H3 O8 CONECT O8 2 C3 HO8 CONECT C2 4 C3 C1 1H2 2H2 CONECT C1 3 C2 O1 O CONECT O1 2 C1 HO1 CONECT O 1 C1 CONECT HO1 1 O1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT HO8 1 O8 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 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 1HN2 2HN2 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 C14 C10 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 C20 C16 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 1HN6 2HN6 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H16 1 C16 CONECT HN5 1 N5 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 END HET HXL 46 HETSYN HXL 2-(4-{4-[AMINO(IMINO)METHYL]PHENOXY}PHENYL)-1H- HETSYN 2 HXL BENZIMIDAZOLE-5-CARBOXIMIDAMIDE HETNAM HXL 2-(4-(4-CARBAMIMIDOYLPHENOXY)PHENYL)-1H-BENZO[D] HETNAM 2 HXL IMIDAZOLE-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 C4 O3 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C9A O10 CONECT O10 2 C4A C5A CONECT C5A 3 O10 C5 C8A CONECT C5 3 C5A C6 H5 CONECT C6 3 C5 C7 O6 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' 1H1' 2H1' CONECT C2' 4 C1' C3' 1H2' 2H2' 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 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 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* HA1 HA2 C CONECT C 3 CA H O 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 CA H O CONECT O 1 C CONECT N 3 CD HN CA CONECT CA 4 C N CB HA CONECT CB 4 CA O1 HB CG CONECT CG 4 CB 1HG 2HG CD CONECT CD 4 N CG 1HD 2HD CONECT O1 2 CB HO1 CONECT HO1 1 O1 CONECT HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT HN 1 N CONECT HA 1 CA CONECT H 1 C 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 1H4 2H4 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 1H4 1 C4 CONECT 2H4 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 1H15 2H15 CONECT N16 3 C17 C27 HN6 CONECT C17 4 C15 N16 C18 H17 CONECT C18 4 C17 C19 1H18 2H18 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 1H30 2H30 3H30 CONECT C31 4 C29 1H31 2H31 3H31 CONECT C32 3 N25 C34 O33 CONECT O33 1 C32 CONECT C34 4 C32 C35 C36 H34 CONECT C35 4 C7 C34 1H35 2H35 CONECT C36 4 S1 C34 1H36 2H36 CONECT C37 4 C38 1H37 2H37 3H37 CONECT C38 4 S1 C37 C39 C40 CONECT C39 4 C38 1H39 2H39 3H39 CONECT C40 4 C38 1H40 2H40 3H40 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 1H15 1 C15 CONECT 2H15 1 C15 CONECT HN6 1 N16 CONECT H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 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 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 1 C40 END HET HYB 82 HETNAM HYB [2-(2-METHYL-PROPANE-2-SULFONYLMETHYL)-3-NAPHTHALEN-1- HETNAM 2 HYB YL-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 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 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 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 C21 1H16 CONECT C17 4 C13 C16 O17 H17 CONECT O17 2 C17 HO7 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C21 4 C16 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 4 C27 C36 1H28 2H28 CONECT C31 4 C32 O34 N49 H31 CONECT C32 4 C31 O32 C33 H32 CONECT O32 2 C32 1HO2 CONECT C33 4 C32 O33 C34 H33 CONECT O33 2 C33 1HO3 CONECT C34 4 C33 O34 C35 H34 CONECT O34 2 C31 C34 CONECT C35 4 C34 O35 1H35 2H35 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 1HN4 2HN4 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT H17 1 C17 CONECT HO7 1 O17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT H34 1 C34 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H48 1 C48 CONECT 1HN4 1 N46 CONECT 2HN4 1 N46 CONECT H42 1 C42 CONECT 1HO2 1 O32 CONECT 1HO3 1 O33 END HET HYC 100 HETSYN HYC EM-1745 HETNAM HYC O5'-[9-(3,17B-DIHYDROXY-1,3,5(10)-ESTRATRIEN-16B-YL)- HETNAM 2 HYC NONANOYL]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 RESIDUE HYF 91 CONECT C1 3 C37 C38 C39 CONECT C2 4 C10 1H02 2H02 3H02 CONECT C3 4 C10 1H03 2H03 3H03 CONECT C4 4 C5 1H04 2H04 3H04 CONECT C5 4 C4 C6 C7 1H05 CONECT C6 4 C5 1H06 2H06 3H06 CONECT C7 3 C5 O8 C27 CONECT O8 1 C7 CONECT C9 3 C10 C11 1H09 CONECT C10 3 C2 C3 C9 CONECT C11 4 C9 C33 1H11 2H11 CONECT C12 4 C34 1H12 2H12 3H12 CONECT C13 4 C15 1H13 2H13 3H13 CONECT C14 4 C15 1H14 2H14 3H14 CONECT C15 3 C13 C14 C16 CONECT C16 3 C15 C17 1H16 CONECT C17 4 C16 C31 1H17 2H17 CONECT C18 3 O19 C27 C31 CONECT O19 1 C18 CONECT O20 1 C30 CONECT O21 2 C28 1H21 CONECT C22 4 C24 1H22 2H22 3H22 CONECT C23 4 C24 1H23 2H23 3H23 CONECT C24 3 C22 C23 C25 CONECT C25 3 C24 C26 1H25 CONECT C26 4 C25 C29 1H26 2H26 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 1H32 2H32 CONECT C33 4 C11 C32 C34 1H33 CONECT C34 4 C12 C27 C33 C35 CONECT C35 4 C34 C36 1H35 2H35 CONECT C36 4 C35 C37 1H36 2H36 CONECT C37 3 C1 C36 1H37 CONECT C38 4 C1 1H38 2H38 3H38 CONECT C39 4 C1 1H39 2H39 3H39 CONECT 1H02 1 C2 CONECT 2H02 1 C2 CONECT 3H02 1 C2 CONECT 1H03 1 C3 CONECT 2H03 1 C3 CONECT 3H03 1 C3 CONECT 1H04 1 C4 CONECT 2H04 1 C4 CONECT 3H04 1 C4 CONECT 1H05 1 C5 CONECT 1H06 1 C6 CONECT 2H06 1 C6 CONECT 3H06 1 C6 CONECT 1H09 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H21 1 O21 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT 1H37 1 C37 CONECT 1H36 1 C36 CONECT 2H36 1 C36 END HET HYF 91 HETSYN HYF HYPERFORIN HETNAM HYF 4-HYDROXY-5-ISOBUTYRYL-6-METHYL-1,3,7-TRIS-(3-METHYL- HETNAM 2 HYF BUT-2-ENYL)-6-(4-METHYL-PENT-3-ENYL)-BICYCLO[3.3.1]NON HETNAM 3 HYF -3-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 1H3 2H3 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 1H7 2H7 CONECT O8 2 C1 H8 CONECT N9 3 C4 C10 H9 CONECT C10 4 N9 1H10 2H10 3H10 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 1H19 2H19 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 1H34 2H34 CONECT O35 2 C34 H35 CONECT N36 3 C33 1H36 2H36 CONECT H1 1 C1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT 1H7 1 N7 CONECT 2H7 1 N7 CONECT H9 1 N9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 O8 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 1H19 1 C19 CONECT 2H19 1 C19 CONECT H20 1 O20 CONECT H21 1 O21 CONECT H24 1 C24 CONECT H30 1 O30 CONECT H25 1 C25 CONECT H31 1 O31 CONECT H26 1 C26 CONECT H32 1 O32 CONECT H27 1 C27 CONECT H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT H35 1 O35 CONECT 1H36 1 N36 CONECT 2H36 1 N36 END HET HYG 73 HETSYN HYG HYGROMIX, ANTIHELMYCIN, HYDROMYCIN B, DESTOMYSIN, HETSYN 2 HYG ANTIBIOTIC A-396-II HETNAM HYG HYGROMYCIN B FORMUL HYG C20 H37 N3 O13 RESIDUE HYI 33 CONECT O 1 C CONECT C 3 O CA OXT CONECT OXT 2 C HXT CONECT CA 4 C N CB HA CONECT N 3 CA 1HN 2HN CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB SD 1HG 2HG CONECT SD 2 CG C5 CONECT C5 4 SD C4 1H5 2H5 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1H5 1 C5 CONECT 2H5 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 CONECT HXT 1 OXT END HET HYI 33 HETNAM HYI (2S)-2-AMINO-4-[(2R,3R)-2,3-DIHYDROXY-3-N- HETNAM 2 HYI HYDROXYCARBAMOYL-PROPYLMERCAPTO]BUTYRIC ACID FORMUL HYI C8 H16 N2 O6 S1 RESIDUE HYM 29 CONECT CAI 4 CAH CAJ 1HAI 2HAI CONECT CAH 4 CAI NAG 1HAH 2HAH CONECT NAG 3 CAH CAF HAG CONECT CAF 3 NAG CAD OAK CONECT OAK 1 CAF CONECT CAD 3 CAF CAE NAC CONECT NAC 3 CAD HAC CAA CONECT CAA 3 NAC CLA CAB CONECT CLA 1 CAA CONECT CAB 3 CAA CAE CLB CONECT CLB 1 CAB CONECT CAE 3 CAD CAB CAJ CONECT CAJ 3 CAI CAE CAL CONECT CAL 3 CAJ CAM NAP CONECT NAP 3 CAL CAO HAP CONECT CAM 3 CAL NAN OAR CONECT OAR 1 CAM CONECT NAN 2 CAM CAO CONECT CAO 3 NAP NAN NAQ CONECT NAQ 3 CAO 1HAQ 2HAQ CONECT 1HAQ 1 NAQ CONECT 2HAQ 1 NAQ CONECT HAP 1 NAP CONECT HAC 1 NAC CONECT HAG 1 NAG CONECT 1HAH 1 CAH CONECT 2HAH 1 CAH CONECT 1HAI 1 CAI CONECT 2HAI 1 CAI END HET HYM 29 HETNAM HYM (4Z)-4-(2-AMINO-5-OXO-3,5-DIHYDRO-4H-IMIDAZOL-4- HETNAM 2 HYM YLIDENE)-2,3-DICHLORO-4,5,6,7-TETRAHYDROPYRROLO[2,3-C] HETNAM 3 HYM AZEPIN-8(1H)-ONE FORMUL HYM C11 H9 N5 O2 CL2 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 1HB 2HB CONECT CG 4 CB CD OD HG CONECT CD 4 N CG 1HD 2HD CONECT OD 2 CG HOD CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT HOD 1 OD CONECT HG 1 CG CONECT HXT 1 OXT END HET HYP 18 HETSYN HYP HYDROXYPROLINE HETNAM HYP 4-HYDROXYPROLINE FORMUL HYP C5 H9 N1 O3 RESIDUE HYQ 45 CONECT C1 4 C2 H1 C4 C3 CONECT C4 3 C1 N9 O10 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 2 N23 H26 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 H2 C5 CONECT C5 4 C2 C11 H5 C12 CONECT C12 4 C5 1H12 2H12 C8 CONECT C8 4 C12 C3 1H8 2H8 CONECT C3 4 C1 C8 H3 C7 CONECT C7 4 C3 1H7 2H7 C11 CONECT C11 4 C5 C7 1H11 2H11 CONECT H26 1 O26 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H5 1 C5 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H21 1 C21 END HET HYQ 45 HETSYN HYQ (3AALPHA,4ALPHA,7ALPHA,7AALPHA)- 3A,4,7,7A-TETRAHYDRO- HETSYN 2 HYQ 2-(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1, HETSYN 3 HYQ 3(2H)-DIONE HETNAM HYQ REL-(3AR,4S,7R,7AS)-3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1- HETNAM 2 HYQ NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE FORMUL HYQ C20 H19 N2 O4 1+ RESIDUE I 36 CONECT O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 2HO* 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 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2 1 C2 CONECT H3T 1 O3* 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 1H98 2H98 3H98 CONECT C74 3 C75 C73 H74 CONECT C73 3 C74 C72 H73 CONECT C72 3 C73 C71 O92 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 C53 C55 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 1H36 2H36 CONECT C35 4 C36 C34 1H35 2H35 CONECT C34 4 C35 N33 1H34 2H34 CONECT N33 3 C34 C32 H33 CONECT C32 4 N33 C31 1H32 2H32 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 C15 C13 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 1H98 1 C98 CONECT 2H98 1 C98 CONECT 3H98 1 C98 CONECT H92 1 O92 CONECT H73 1 C73 CONECT H74 1 C74 CONECT H53 1 C53 CONECT H52 1 C52 CONECT H56 1 C56 CONECT H55 1 C55 CONECT H37 1 C37 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT H33 1 N33 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H31 1 C31 CONECT H23 1 N23 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H13 1 C13 END HET I01 63 HETNAM I01 (4R)-4-(2-FLUORO-6-HYDROXY-3-METHOXY-BENZOYL)-BENZOIC HETNAM 2 I01 ACID (3R)-3-[(PYRIDINE-4-CARBONYL)AMINO]-AZEPAN-4-YL HETNAM 3 I01 ESTER FORMUL I01 C27 H26 N3 O6 F1 RESIDUE I02 69 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C7 C3 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 C14 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C29 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N2 C14 CONECT C14 3 C9 C13 H14 CONECT N2 3 C13 C16 S1 CONECT S1 4 N2 C15 O3 O2 CONECT C15 4 S1 1H15 2H15 3H15 CONECT C16 4 N2 1H16 2H16 3H16 CONECT O1 1 C8 CONECT O2 1 S1 CONECT O3 1 S1 CONECT C17 4 C7 1H17 2H17 3H17 CONECT F1 1 C5 CONECT C20 4 C30 C22 C21 N3 CONECT N3 3 C20 1HN3 2HN3 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C22 4 C20 C26 1H22 2H22 CONECT C23 3 C28 C24 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 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 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- HETNAM 2 I02 OXADIAZOL-2-YL}-N-[(1R)-1-(4-FLUOROPHENYL)ETHYL]-5- HETNAM 3 I02 [METHYL(METHYLSULFONYL)AMINO]BENZAMIDE FORMUL I02 C28 H30 N5 O4 F1 S1 RESIDUE I03 71 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C7 C3 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 C14 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C18 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N2 C14 CONECT C14 3 C9 C13 H14 CONECT N2 3 C13 C16 S1 CONECT S1 4 N2 C15 O3 O2 CONECT C15 4 S1 1H15 2H15 3H15 CONECT C16 4 N2 1H16 2H16 3H16 CONECT O1 1 C8 CONECT O2 1 S1 CONECT O3 1 S1 CONECT C17 4 C7 1H17 2H17 3H17 CONECT F1 1 C5 CONECT C18 3 C11 O5 O4 CONECT O4 2 C18 C19 CONECT O5 1 C18 CONECT C19 4 O4 C20 1H19 2H19 CONECT C20 4 C19 C22 C21 N3 CONECT N3 3 C20 1HN3 2HN3 CONECT C21 4 C20 O6 1H21 2H21 CONECT C22 4 C20 C26 1H22 2H22 CONECT C23 3 C28 C24 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 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 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'-{ HETSYN 2 I03 [(1R)-1-(4-FLUOROPHENYL)ETHYL]-5-[N-METHYL-N- HETSYN 3 I03 (METHYLSULFONYL)AMINO]}ISOPHTHALIMIDE HETNAM I03 (2S)-2-AMINO-2-BENZYL-3-HYDROXYPROPYL 3-({[(1R)-1-(4- HETNAM 2 I03 FLUOROPHENYL)ETHYL]AMINO}CARBONYL)-5- HETNAM 3 I03 [METHYL(METHYLSULFONYL)AMINO]BENZOATE FORMUL I03 C28 H32 N3 O6 F1 S1 RESIDUE I04 64 CONECT F96 1 C76 CONECT C76 3 F96 C71 C75 CONECT C75 3 C76 O95 C74 CONECT O95 2 C75 C98 CONECT C98 4 O95 1H98 2H98 3H98 CONECT C74 3 C75 H74 C73 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 C53 C55 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C51 H56 CONECT C53 3 C54 H53 C52 CONECT C52 3 C53 H52 C51 CONECT C51 3 C56 C52 C42 CONECT C42 3 C51 O43 N41 CONECT O43 1 C42 CONECT N41 3 C42 H41 C37 CONECT C37 4 N41 H37 C36 C31 CONECT C36 4 C37 1H36 2H36 C35 CONECT C35 4 C36 1H35 2H35 C34 CONECT C34 4 C35 1H34 2H34 N33 CONECT N33 3 C34 H33 C32 CONECT C32 4 N33 1H32 2H32 C31 CONECT C31 4 C37 C32 H31 N23 CONECT N23 3 C31 H23 C21 CONECT C21 3 N23 O22 C14 CONECT O22 1 C21 CONECT C14 3 C21 C15 C13 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 H92 1 O92 CONECT 1H98 1 C98 CONECT 2H98 1 C98 CONECT 3H98 1 C98 CONECT H74 1 C74 CONECT H73 1 C73 CONECT H53 1 C53 CONECT H52 1 C52 CONECT H56 1 C56 CONECT H55 1 C55 CONECT H41 1 N41 CONECT H37 1 C37 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT H33 1 N33 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H31 1 C31 CONECT H23 1 N23 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H13 1 C13 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 N4 O5 F1 RESIDUE I05 64 CONECT F96 1 C76 CONECT C76 3 F96 C71 C75 CONECT C75 3 C76 O95 C74 CONECT O95 2 C75 C97 CONECT C97 4 O95 1H97 2H97 3H97 CONECT C74 3 C75 H74 C73 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 C53 C55 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C51 H56 CONECT C53 3 C54 H53 C52 CONECT C52 3 C53 H52 C51 CONECT C51 3 C56 C52 C42 CONECT C42 4 C51 1H42 2H42 O41 CONECT O41 2 C42 C37 CONECT C37 4 O41 H37 C36 C31 CONECT C36 4 C37 1H36 2H36 C35 CONECT C35 4 C36 1H35 2H35 C34 CONECT C34 4 C35 1H34 2H34 N33 CONECT N33 3 C34 H33 C32 CONECT C32 4 N33 1H32 2H32 C31 CONECT C31 4 C37 C32 H31 N23 CONECT N23 3 C31 H23 C21 CONECT C21 3 N23 O22 C14 CONECT O22 1 C21 CONECT C14 3 C21 C15 C13 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 H92 1 O92 CONECT 1H97 1 C97 CONECT 2H97 1 C97 CONECT 3H97 1 C97 CONECT H74 1 C74 CONECT H73 1 C73 CONECT H53 1 C53 CONECT H52 1 C52 CONECT H56 1 C56 CONECT H55 1 C55 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT H37 1 C37 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT H33 1 N33 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H31 1 C31 CONECT H23 1 N23 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H13 1 C13 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 N3 O5 F1 RESIDUE I06 34 CONECT C7 3 C8 C12 1H7 CONECT C8 3 C7 C9 1H8 CONECT C9 3 C8 C10 C13 CONECT C10 3 C9 C11 C16 CONECT C11 3 C10 C12 1H11 CONECT C12 3 C7 C11 1H12 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 1HA 2HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 1HD1 CONECT CD2 3 CG CE2 1HD2 CONECT CE1 3 CD1 CZ 1HE1 CONECT CE2 3 CD2 CZ 1HE2 CONECT CZ 3 CE1 CE2 1HZ CONECT 1H11 1 C11 CONECT 1H12 1 C12 CONECT 1H7 1 C7 CONECT 1H8 1 C8 CONECT H15 1 N15 CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HD1 1 CD1 CONECT 1HE1 1 CE1 CONECT 1HZ 1 CZ CONECT 1HE2 1 CE2 CONECT 1HD2 1 CD2 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 C71 C75 CONECT C75 3 C76 O95 C74 CONECT O95 2 C75 C98 CONECT C98 4 O95 1H98 2H98 3H98 CONECT C74 3 C75 H74 C73 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 C53 C55 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C51 H56 CONECT C53 3 C54 H53 C52 CONECT C52 3 C53 H52 C51 CONECT C51 3 C56 C52 C42 CONECT C42 3 C51 H42 C41 CONECT C41 3 C42 H41 C37 CONECT C37 4 C41 H37 C36 C31 CONECT C36 4 C37 1H36 2H36 C35 CONECT C35 4 C36 1H35 2H35 C34 CONECT C34 4 C35 1H34 2H34 N33 CONECT N33 3 C34 H33 C32 CONECT C32 4 N33 1H32 2H32 C31 CONECT C31 4 C37 C32 H31 N23 CONECT N23 3 C31 H23 C21 CONECT C21 3 N23 O22 C14 CONECT O22 1 C21 CONECT C14 3 C21 C15 C13 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 H92 1 O92 CONECT 1H98 1 C98 CONECT 2H98 1 C98 CONECT 3H98 1 C98 CONECT H74 1 C74 CONECT H73 1 C73 CONECT H53 1 C53 CONECT H52 1 C52 CONECT H56 1 C56 CONECT H55 1 C55 CONECT H42 1 C42 CONECT H41 1 C41 CONECT H37 1 C37 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT H33 1 N33 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H31 1 C31 CONECT H23 1 N23 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H13 1 C13 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 N3 O4 F1 RESIDUE I0G 39 CONECT C4 4 C23 C6 C2 H4 CONECT C6 3 C4 C7 C12 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 O9 C10 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 C23 C1 1H24 2H24 CONECT C1 4 C24 C2 1H1 2H1 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 1H23 2H23 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 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H1 1 C1 CONECT 2H1 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 1H23 1 C23 CONECT 2H23 1 C23 END HET I0G 39 HETNAM I0G (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B- HETNAM 2 I0G HEXAHYDROCYCLOPENTA[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 1H16 2H16 CONECT C20 4 C17 1H20 2H20 3H20 CONECT C24 4 C17 1H24 2H24 3H24 CONECT N29 3 C14 C30 HN2 CONECT C30 4 N29 C31 1H30 2H30 CONECT C31 4 C30 C35 O34 H31 CONECT C35 4 C31 N36 1H35 2H35 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 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 H13 1 C13 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT HN2 1 N29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT H31 1 C31 CONECT 1H35 1 C35 CONECT 2H35 1 C35 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- HETNAM 2 I10 PYRIDYLSULFONYL)AMINO-2-PROPANONE FORMUL I10 C26 H31 N3 O4 S1 RESIDUE I11 68 CONECT C1 4 C2 C6 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 S19 H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C1 C5 1H6 2H6 CONECT S19 4 C3 N20 O43 O44 CONECT O43 1 S19 CONECT O44 1 S19 CONECT N20 3 S19 C21 H20 CONECT C21 4 N20 C22 1H21 2H21 CONECT C22 3 C21 N23 O42 CONECT O42 1 C22 CONECT N23 3 C22 C24 H23 CONECT C24 4 N23 C25 C34 H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 N27 1H26 2H26 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 N35 O41 CONECT O41 1 C34 CONECT N35 3 C34 C36 C40 CONECT C36 4 N35 C37 1H36 2H36 CONECT C37 4 C36 C38 1H37 2H37 CONECT C38 4 C37 C39 1H38 2H38 CONECT C39 4 C38 C40 1H39 2H39 CONECT C40 4 N35 C39 1H40 2H40 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H20 1 N20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H23 1 N23 CONECT H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 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 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 END HET I11 68 HETNAM I11 [[CYCLOHEXANESULFONYL-GLYCYL]-3[PYRIDIN-4-YL- HETNAM 2 I11 AMINOMETHYL]ALANYL]PIPERIDINE FORMUL I11 C22 H36 N5 O4 S1 1+ RESIDUE I12 90 CONECT N1 2 C1 O1 CONECT C1 3 N1 C5 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O1 C4 CONECT C4 4 C3 1H4 2H4 3H4 CONECT O1 2 N1 C3 CONECT C5 3 C1 N2 O2 CONECT O2 1 C5 CONECT N2 3 C5 C6 HN2 CONECT C6 4 N2 C7 H6 C8 CONECT C7 3 C6 N3 O3 CONECT O3 1 C7 CONECT C8 4 C6 1H8 2H8 3H8 CONECT N3 3 C7 C9 HN3 CONECT C9 4 N3 C13 H9 C10 CONECT C10 4 C9 H10 C11 C12 CONECT C11 4 C10 1H11 2H11 3H11 CONECT C12 4 C10 1H12 2H12 3H12 CONECT C13 3 C9 N4 O4 CONECT O4 1 C13 CONECT N4 3 C13 C14 HN4 CONECT C14 4 N4 C19 H14 C15 CONECT C15 4 C14 1H15 2H15 C16 CONECT C16 4 C15 H16 C17 C18 CONECT C17 4 C16 1H17 2H17 3H17 CONECT C18 4 C16 1H18 2H18 3H18 CONECT C19 3 C14 N5 O5 CONECT O5 1 C19 CONECT N5 3 C19 C20 HN5 CONECT C20 4 N5 C26 H20 C21 CONECT C21 3 C20 H21 C22 CONECT C22 3 C21 H22 C23 CONECT C23 3 C22 O6 O7 CONECT O6 1 C23 CONECT O7 2 C23 C24 CONECT C24 4 O7 1H24 2H24 C25 CONECT C25 4 C24 1H25 2H25 3H25 CONECT C26 4 C20 C27 1H26 2H26 CONECT C27 4 C26 C30 H27 C28 CONECT C28 4 C27 1H28 2H28 C29 CONECT C29 4 C28 N6 1H29 2H29 CONECT N6 3 C29 HN6 C30 CONECT C30 3 C27 N6 O8 CONECT O8 1 C30 CONECT HN6 1 N6 CONECT H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H20 1 C20 CONECT HN5 1 N5 CONECT H14 1 C14 CONECT HN4 1 N4 CONECT H9 1 C9 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 END HET I12 90 HETSYN I12 (E)-(S)-4-[(S)-4-METHYL-2-((S)-3-METHYL-2{(S)-2-[(5- HETSYN 2 I12 METHYL-ISOXAZOLE-3- CARBONYL)-AMINO]-PROPIONYLAMINO}- HETSYN 3 I12 BUTYRYLAMINO)-PENTANOYLAMINO]-5-((S)-2- OXO-PYRROLIDIN HETSYN 4 I12 -3-YL)-PENT-2-ENOIC ACID ETHYL ESTER HETNAM I12 N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]-L-ALANYL-L-VALYL- HETNAM 2 I12 N~1~-((1S)-4-ETHOXY-4-OXO-1-{[(3S)-2-OXOPYRROLIDIN-3- HETNAM 3 I12 YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE FORMUL I12 C30 H46 N6 O8 RESIDUE I17 61 CONECT C26 4 N9 C30 C27 1H26 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 1H8 CONECT N18 3 C6 C19 1H18 CONECT C19 4 N18 C20 1H19 2H19 CONECT C25 3 C24 C20 1H25 CONECT C24 3 C25 C23 1H24 CONECT C23 3 C24 C22 1H23 CONECT C22 3 C23 C21 1H22 CONECT C21 3 C22 C20 1H21 CONECT C20 3 C19 C25 C21 CONECT N10 3 C2 C11 1H10 CONECT C11 4 N10 C16 C12 1H11 CONECT C14 4 C15 C13 N17 1H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C11 C15 1H16 2H16 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C14 C12 1H13 2H13 CONECT N17 3 C14 1H17 2H17 CONECT C30 4 C26 C29 1H30 2H30 CONECT C29 4 C30 C28 1H29 2H29 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 4 C29 C27 1H28 2H28 CONECT 1H17 1 N17 CONECT 2H17 1 N17 CONECT 1H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H10 1 N10 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H18 1 N18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H21 1 C21 CONECT 1H22 1 C22 CONECT 1H23 1 C23 CONECT 1H24 1 C24 CONECT 1H25 1 C25 CONECT 1H8 1 C8 END HET I17 61 HETNAM I17 2-[TRANS-(4-AMINOCYCLOHEXYL)AMINO]-6-(BENZYL-AMINO)-9- HETNAM 2 I17 CYCLOPENTYLPURINE 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 1H9C 2H9C CONECT C10 4 C9 C13 1H10 2H10 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 1H25 2H25 CONECT C26 4 C25 C29 C33 H26 CONECT C29 4 C26 C30 1H29 2H29 CONECT C30 4 C29 N31 1H30 2H30 CONECT N31 3 C30 C32 C43 CONECT C32 4 N31 C33 1H32 2H32 CONECT C33 4 C26 C32 1H33 2H33 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 1H7C 2H7C 3H7C CONECT H6 1 C6 CONECT H3 1 C3 CONECT H5 1 C5 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 3H7C 1 C7 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H24 1 N24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H26 1 C26 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H44 1 C44 CONECT H48 1 C48 CONECT H45 1 C45 CONECT H47 1 C47 END HET I1H 64 HETNAM I1H 3-[2-(2,4-DICHLOROPHENYL)ETHOXY]-4-METHOXY-N-[(1- HETNAM 2 I1H PYRIDIN-4-YLPIPERIDIN-4-YL)METHYL]BENZAMIDE FORMUL I1H C27 H29 N3 O3 CL2 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 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 N28 1H27 2H27 CONECT N28 3 C27 C29 C30 CONECT C29 4 N28 1H29 2H29 3H29 CONECT C30 4 N28 1H30 2H30 3H30 CONECT O31 1 S23 CONECT O32 1 S23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H16 1 N16 CONECT H19 1 C19 CONECT H24 1 N24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 END HET I1P 56 HETSYN I1P N-[3-(DIMETHYLAMINO)PROPYL]-4-[(4-IMIDAZO[1,2-B] HETSYN 2 I1P PYRIDAZIN-3-YL-2-PYRIMIDINYL)AMINO]BENZENESULFONAMIDE HETNAM I1P 2-[4-(N-(3-DIMETHYLAMINOPROPYL)SULPHAMOYL)ANILINO]- FORMUL I1P C21 H24 N8 O2 S1 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 2HO2 CONECT O23 2 P2 3HO2 CONECT P4 4 O4 O41 O42 O43 CONECT O41 1 P4 CONECT O42 2 P4 2HO4 CONECT O43 2 P4 3HO4 CONECT P5 4 O5 O51 O52 O53 CONECT O51 1 P5 CONECT O52 2 P5 2HO5 CONECT O53 2 P5 3HO5 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 2HO2 1 O22 CONECT 3HO2 1 O23 CONECT 2HO4 1 O42 CONECT 3HO4 1 O43 CONECT 2HO5 1 O52 CONECT 3HO5 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 I3N 42 CONECT C1 4 O2 1H1 2H1 3H1 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 1H12 2H12 CONECT C13 3 C12 O14 O15 CONECT O14 2 C13 HXT CONECT O15 1 C13 CONECT C16 4 C10 1H16 2H16 3H16 CONECT C17 4 N9 C18 1H17 2H17 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H23 1 C23 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H21 1 C21 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT HXT 1 O14 CONECT H20 1 C20 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 2HO1 CONECT O13 2 P1 3HO1 CONECT P4 4 O4 O41 O42 O43 CONECT O41 1 P4 CONECT O42 2 P4 2HO4 CONECT O43 2 P4 3HO4 CONECT P5 4 O5 O51 O52 O53 CONECT O51 1 P5 CONECT O52 2 P5 2HO5 CONECT O53 2 P5 3HO5 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 2HO1 1 O12 CONECT 3HO1 1 O13 CONECT 2HO4 1 O42 CONECT 3HO4 1 O43 CONECT 2HO5 1 O52 CONECT 3HO5 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 O3 O12 O10 CONECT O12 2 P3 H12 CONECT O10 1 P3 CONECT O3 2 P3 C3 CONECT C3 4 O3 C4 C2 H3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C2 C6 O1 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 HO6 1 O6 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H4 1 C4 CONECT HP5 1 OP5 CONECT HP6 1 OP6 CONECT H3 1 C3 CONECT H11 1 O11 CONECT H12 1 O12 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT HP3 1 OP3 CONECT HP1 1 OP1 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 2H1 1H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C11 2H4 1H4 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 1H2N CONECT I1 1 C17 CONECT C14 4 N2 C15 2H14 1H14 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 2H1 1 C1 CONECT 1H1 1 C1 CONECT 2H2 1 C2 CONECT 1H2 1 C2 CONECT 2H3 1 C3 CONECT 1H3 1 C3 CONECT 2H4 1 C4 CONECT 1H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H2N 1 N2 CONECT 2H14 1 C14 CONECT 1H14 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 N2 I1 1+ 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 1HA2 2HA2 CONECT CA3 4 CA2 OA4 1HA3 2HA3 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 1H27 2H27 3H27 CONECT NB1 3 C23 SB2 HB1 CONECT SB2 4 NB1 C31 OBA OBB 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 1HA2 1 CA2 CONECT 2HA2 1 CA2 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 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}- HETNAM 2 I48 BENZENESULFONAMIDE 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' 1H1' 2H1' CONECT C2' 4 C1' C3' C4' H2' CONECT C3' 4 C2' 1H3' 2H3' 3H3' CONECT C4' 4 C2' 1H4' 2H4' 3H4' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT H2' 1 C2' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 3H3' 1 C3' CONECT 1H4' 1 C4' CONECT 2H4' 1 C4' CONECT 3H4' 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 O11 O21 O31 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 C3 O16 H2 CONECT O16 2 C2 H16 CONECT C3 4 C2 C4 O15 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 C5 O14 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 H13 1 O13 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H44 1 O44 CONECT H34 1 O34 CONECT H3 1 C3 CONECT H25 1 O25 CONECT H35 1 O35 CONECT H2 1 C2 CONECT H16 1 O16 CONECT H1 1 C1 CONECT H41 1 O41 CONECT H31 1 O31 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 1H38 2H38 CONECT C39 4 C38 1H39 2H39 3H39 CONECT C37 4 C38 C36 1H37 2H37 CONECT C35 4 C36 C32 1H35 2H35 CONECT C36 4 C37 C35 1H36 2H36 CONECT C25 4 C23 1H25 2H25 3H25 CONECT C24 4 C23 1H24 2H24 3H24 CONECT N8 3 C7 C9 C13 CONECT C7 4 N8 C6 1H7 2H7 CONECT C9 4 N8 C10 1H9 2H9 CONECT C13 4 N8 C12 1H13 2H13 CONECT O11 2 C12 C10 CONECT C12 4 C13 O11 1H12 2H12 CONECT C10 4 C9 O11 1H10 2H10 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 1H6 2H6 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 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H31 1 C31 CONECT H23 1 C23 CONECT H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 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- HETNAM 2 I52 MORPHOLIN-4-YL-ETHYL)-SULFAMOYL]-4-PENTYL-BENZAMIDE FORMUL I52 C29 H42 N4 O6 S1 RESIDUE I58 30 CONECT N 3 CA 1HN 2HN CONECT C 3 O OXT CA CONECT O 1 C CONECT OXT 2 C HXT CONECT CA 4 N C HA CB CONECT CB 4 CA 1HB 2HB CG CONECT CG 4 CB HG F CD CONECT F 1 CG CONECT CD 4 CG 1HD 2HD CE CONECT CE 4 CD 1HE 2HE NZ CONECT NZ 3 CE 1HZ CX CONECT CX 3 NZ NX CT CONECT NX 2 CX HNX CONECT CT 4 CX 1HT 2HT 3HT CONECT HXT 1 OXT CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 1HZ 1 NZ CONECT HNX 1 NX CONECT 1HT 1 CT CONECT 2HT 1 CT CONECT 3HT 1 CT END HET I58 30 HETNAM I58 4R-FLUORO-N6-ETHANIMIDOYL-L-LYSINE FORMUL I58 C8 H16 N3 O2 F1 RESIDUE I59 27 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 H2 C3 CONECT C3 3 C2 C7 C4 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C3 H7 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C4 C9 C11 CONECT C11 4 C10 P13 O12 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 H8 1 C8 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 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 O5* O1P O3P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT N1 3 C1* C6 C2 CONECT C6 3 N1 H6 C5 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT N4 3 C4 1H4 2H4 CONECT C5 3 I C6 C4 CONECT C2* 4 C3* 1H2* 2H2* C1* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 3HOP CONECT H3T 1 O3* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT H6 1 C6 CONECT 1H4 1 N4 CONECT 2H4 1 N4 END HET I5C 34 HETNAM I5C 5-IODO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE FORMUL I5C C9 H13 N3 O7 I1 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 3CL1 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 1H6C 2H6C CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 1H8C 2H8C CONECT C9 4 C8 N10 1H9C 2H9C CONECT N10 3 C9 C13 H10 CONECT C13 4 N10 C14 1H13 2H13 CONECT C14 4 C13 N15 1H14 2H14 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 H30 1 C30 CONECT H4 1 C4 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT H29 1 C29 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT H10 1 N10 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 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 END HET I5S 50 HETNAM I5S ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY) HETNAM 2 I5S ETHYLAMINO)ETHYL)AMIDE FORMUL I5S C20 H22 N3 O3 CL1 S1 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 1H11 2H11 3H11 CONECT C15 4 C3 C16 1H15 2H15 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 1H29 2H29 3H29 CONECT C33 4 C23 1H33 2H33 3H33 CONECT S37 4 C24 N38 O45 O46 CONECT N38 3 S37 C39 H38 CONECT C39 4 N38 C40 1H39 2H39 CONECT C40 3 C39 O43 O44 CONECT O43 2 C40 H43 CONECT O44 1 C40 CONECT O45 1 S37 CONECT O46 1 S37 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H19 1 N19 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT H26 1 C26 CONECT H22 1 C22 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT H38 1 N38 CONECT 1H39 1 C39 CONECT 2H39 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)- HETNAM 2 I84 BENZENESULFONYL]-GLYCINE FORMUL I84 C19 H22 N2 O5 S1 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 1H20 2H20 CONECT C21 4 N7 C20 1H21 2H21 CONECT C22 4 N7 C23 1H22 2H22 CONECT C23 4 N6 C22 1H23 2H23 CONECT C24 4 N7 1H24 2H24 3H24 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 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 END HET IA 56 HETNAM IA 2'-(3-IODOPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI- HETNAM 2 IA BENZIMIDAZOLE FORMUL IA C25 H24 N6 I1 1+ RESIDUE IAA 38 CONECT O4 2 HO4 C18 CONECT C18 3 O4 O3 C17 CONECT O3 1 C18 CONECT C17 4 C18 1H17 2H17 O2 CONECT O2 2 C17 N3 CONECT N3 2 O2 C10 CONECT C10 3 N3 C9 C12 CONECT C9 3 C10 N2 C8 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 C6 C2 CONECT C2 4 C1 C3 1H2 2H2 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 C12 C16 CONECT C16 4 C11 C15 1H16 2H16 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 1H17 1 C17 CONECT 2H17 1 C17 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 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)- HETNAM 2 IAA YLIDENE]AMINO}OXY)ACETIC ACID FORMUL IAA C18 H13 N3 O4 RESIDUE IAB 87 CONECT C1X 4 C2X H1X O1X O5X CONECT C2X 4 C1X C3X H2X O2X CONECT C3X 4 C2X C4X H3X O3X CONECT C4X 4 C3X O4X H4X C5X CONECT C5X 4 C4X O5X H5X C6X CONECT C6X 4 C5X 1H6X 2H6X O6X 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 H1Y O5Y CONECT C2Y 4 C1Y C3Y H2Y O2Y CONECT C3Y 4 C2Y C4Y H3Y O3Y CONECT C4Y 4 C3Y N4Y H1 C5Y CONECT C5Y 4 C4Y O5Y H5Y C6Y CONECT C6Y 4 C5Y 1H6Y 2H6Y 3H6Y 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 C6Z H1Z C2Z CONECT C2Z 4 C1Z H2Z O2Z C3Z CONECT O2Z 2 C2Z H10 CONECT C3Z 4 C2Z H3Z O3Z C4Z CONECT O3Z 2 C3Z H11 CONECT C4Z 4 C3Z C5Z H4Z O4Z CONECT O4Z 2 C4Z H12 CONECT C5Z 3 C4Z C7Z C6Z CONECT C6Z 3 C1Z C5Z H6Z CONECT C7Z 4 C5Z O7Z 1H7Z 2H7Z CONECT O7Z 2 C7Z H7Z CONECT C1W 4 O5W H1W O1W C2W CONECT C2W 4 C1W H2W O2W C3W CONECT C3W 4 C2W H3W O3W C4W CONECT C4W 4 C3W C5W H4W O4W CONECT C5W 4 C4W C6W H5W O5W CONECT C6W 4 O1X C5W 1H6W 2H6W 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 H7Z 1 O7Z CONECT 1H7Z 1 C7Z CONECT 2H7Z 1 C7Z CONECT H6Z 1 C6Z CONECT H1Z 1 C1Z CONECT H4Y 1 N4Y CONECT H1 1 C4Y CONECT H3Y 1 C3Y CONECT H2 1 O3Y CONECT H2Y 1 C2Y CONECT H3 1 O2Y CONECT H1Y 1 C1Y CONECT H5Y 1 C5Y CONECT 1H6Y 1 C6Y CONECT 2H6Y 1 C6Y CONECT 3H6Y 1 C6Y CONECT H4X 1 C4X CONECT H3X 1 C3X CONECT H4 1 O3X CONECT H2X 1 C2X CONECT H5 1 O2X CONECT H1X 1 C1X CONECT 1H6W 1 C6W CONECT 2H6W 1 C6W CONECT H5W 1 C5W CONECT H1W 1 C1W CONECT H6 1 O1W CONECT H2W 1 C2W CONECT H7 1 O2W CONECT H3W 1 C3W CONECT H8 1 O3W CONECT H4W 1 C4W CONECT H9 1 O4W CONECT H5X 1 C5X CONECT 1H6X 1 C6X CONECT 2H6X 1 C6X CONECT H6X 1 O6X CONECT H2Z 1 C2Z CONECT H10 1 O2Z CONECT H3Z 1 C3Z CONECT H11 1 O3Z CONECT H4Z 1 C4Z CONECT H12 1 O4Z END HET IAB 87 HETSYN IAB 4,6-DIDEOXY-4-{[4,5,6-TRIHYDROXY-3-(HYDROXYMETHYL) HETSYN 2 IAB CYCLOHEX-2-EN-1-YL]AMINO}-ALPHA-D-LYXO-HEXOPYRANOSYL- HETSYN 3 IAB (1->4)-ALPHA-D-THREO-HEXOPYRANOSYL-(1->6)-ALPHA-L- HETSYN 4 IAB THREO-HEXOPYRANOSE HETNAM IAB ISO-ACARBOSE FORMUL IAB C25 H43 N1 O18 RESIDUE IAD 35 CONECT OD2 2 CG HD2 CONECT CG 3 OD2 OD1 CB CONECT OD1 1 CG CONECT CB 4 CG CA 1HB 2HB 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 1H 2H 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 1HB 1 CB CONECT 2HB 1 CB CONECT HO1 1 O1 CONECT H 1 N CONECT 1H 1 C10 CONECT 2H 1 C10 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HA 1 CA 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 1H11 2H11 CONECT N2 3 C11 C10 HN2 CONECT C10 3 N2 O1 C9 CONECT O1 1 C10 CONECT C9 4 C10 C2 1HC9 2HC9 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 1H11 1 C11 CONECT 2H11 1 C11 CONECT HN2 1 N2 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT HN1 1 N1 CONECT HC1 1 C1 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 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 H CA HN2 CONECT CA 4 N HA CB C CONECT CB 4 CA HB CG 1HB CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG HD1 CE1 CONECT CE1 3 CD1 HE1 CZ CONECT CZ 3 CE1 CE2 CT CONECT CE2 3 CZ HE2 CD2 CONECT CD2 3 CG CE2 HD2 CONECT CT 4 CZ 1HT 2HT NH CONECT NH 3 CT HH CI CONECT CI 4 NH HI CK1 CK2 CONECT CK1 4 CI 1HK1 2HK1 3HK1 CONECT CK2 4 CI 1HK2 2HK2 3HK2 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 HD1 1 CD1 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT 1HT 1 CT CONECT 2HT 1 CT CONECT HH 1 NH CONECT HI 1 CI CONECT HXT 1 OXT CONECT 1HB 1 CB CONECT 1HK1 1 CK1 CONECT 2HK1 1 CK1 CONECT 3HK1 1 CK1 CONECT 1HK2 1 CK2 CONECT 2HK2 1 CK2 CONECT 3HK2 1 CK2 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 1HO1 CONECT O2 2 B 1HO2 CONECT C1 3 B C2 C6 CONECT C2 3 C1 C3 1H2 CONECT C3 3 C2 C4 1H3 CONECT C4 3 C3 C5 1H4 CONECT C5 3 C4 C6 N1 CONECT C6 3 C1 C5 1H6 CONECT N1 3 C5 C7 1HN1 CONECT C7 3 N1 O3 C8 CONECT O3 1 C7 CONECT C8 4 C7 I 1H8 2H8 CONECT I 1 C8 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1HN1 1 N1 CONECT 1H4 1 C4 CONECT 1H3 1 C3 CONECT 1H2 1 C2 CONECT 1H6 1 C6 CONECT 1HO2 1 O2 CONECT 1HO1 1 O1 END HET IAP 23 HETNAM IAP 4-IODO-ACETAMIDO PHENYLBORONIC ACID FORMUL IAP C8 H9 N1 O3 B1 I1 RESIDUE IAS 14 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB CONECT CG 2 CB OD1 CONECT OD1 1 CG CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HXT 1 OXT END HET IAS 14 HETSYN IAS BETA-ASPARTYL RESIDUE; ISOASPARTYL GROUP HETNAM IAS ASPARTYL GROUP FORMUL IAS C4 H6 N1 O3 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 1H14 2H14 3H14 CONECT C15 4 C13 1H15 2H15 3H15 CONECT C9 4 C10 C2 1HC9 2HC9 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 HC1 1 C1 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT HO3 1 O3 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 1H20 2H20 CONECT C21 4 N7 C20 1H21 2H21 CONECT C22 4 N7 C23 1H22 2H22 CONECT C23 4 N6 C22 1H23 2H23 CONECT C24 4 N7 1H24 2H24 3H24 CONECT I 1 C4 CONECT CN2 4 O 1HN2 2HN2 3HN2 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 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1HN2 1 CN2 CONECT 2HN2 1 CN2 CONECT 3HN2 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 N6 O1 I1 1+ RESIDUE IB2 78 CONECT PA 4 O1A O2A O5* C3A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT C3A 4 PA PB 1H3A 2H3A CONECT PB 4 C3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PB PG CONECT PG 4 O3B O1G S2G O5' CONECT O1G 1 PG CONECT S2G 2 PG 2HSG CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* AN9 H1* CONECT O5' 2 PG C5' CONECT C5' 4 O5' C4' 1H5' 2H5' 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT AN9 3 C1* AC4 AC8 CONECT AC8 3AN9 AN7 AH8 CONECT AN7 2AC8 AC5 CONECT AC5 3AN7 AC6 AC4 CONECT AC6 3AC5 AN6 AN1 CONECT AN6 3AC6 1HNA 2HNA CONECT AN1 2AC6 AC2 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN9 AC5 AN3 CONECT 2HOA 1 O2A CONECT 1H3A 1 C3A CONECT 2H3A 1 C3A CONECT 2HOB 1 O2B CONECT 2HSG 1 S2G CONECT 1H5* 1 C5* CONECT 2H5* 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 1H5' 1 C5' CONECT 2H5' 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 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H2 1 C2 CONECT AH8 1AC8 CONECT 1HNA 1AN6 CONECT 2HNA 1AN6 CONECT AH2 1AC2 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 C7 H6 C5 CONECT C5 3 C6 N5 C4 CONECT C4 3 C5 N4 C3 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 C7 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 HN4 C8 CONECT C8 4 N4 H8 C11 C9 CONECT C11 4 C8 1H11 2H11 C12 CONECT C9 4 C8 1H9 2H9 C10 CONECT C12 4 C11 1H12 2H12 3H12 CONECT C10 4 C9 1H10 2H10 3H10 CONECT N5 3 C5 C16 C13 CONECT C13 4 N5 C14 C18 C17 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 3 N5 C15 O13 CONECT O13 1 C16 CONECT C18 4 C13 1H18 2H18 O18 CONECT O18 2 C18 H18 CONECT C17 4 C13 1H17 2H17 N17 CONECT N17 3 C17 1H1 2H1 CONECT H21 1 O21 CONECT H7 1 C7 CONECT H6 1 C6 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H18 1 O18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H1 1 N17 CONECT 2H1 1 N17 CONECT HN4 1 N4 CONECT H8 1 C8 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT H3 1 C3 END HET IBA 52 HETSYN IBA 1-(4-CARBOXY-2-(3-PENTYLAMINO)PHENYL)-5-AMINOMETHYL-5- HETSYN 2 IBA HYDROXYMETHYL-PYRROLIDIN-2-ONE HETNAM IBA 4-[(2R)-2-(AMINOMETHYL)-2-(HYDROXYMETHYL)-5- HETNAM 2 IBA OXOPYRROLIDIN-1-YL]-3-[(1-ETHYLPROPYL)AMINO]BENZOIC HETNAM 3 IBA ACID FORMUL IBA C18 H27 N3 O4 RESIDUE IBB 50 CONECT C1 4 C4 N1 N2 H1 CONECT C2 4 C3 N1 1H2 2H2 CONECT C3 4 C2 N2 1H3 2H3 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 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- HETNAM 2 IBB BENZIMIDAZOLYL]BENZIMIDAZOLE FORMUL IBB C23 H20 N6 O1 RESIDUE IBC 31 CONECT O4 2 HO4 C11 CONECT C11 3 O4 O3 C10 CONECT O3 1 C11 CONECT C10 4 C11 H10 N2 C9 CONECT N2 3 C10 1HN2 2HN2 CONECT C9 4 C10 1H9 2H9 C4 CONECT C4 3 C9 C5 C1 CONECT C1 3 C4 C3 C2 CONECT C5 3 C4 H5 C6 CONECT C6 4 C5 1H6 2H6 C7 CONECT C7 4 C6 1H7 2H7 C8 CONECT C8 4 C7 1H8 2H8 C3 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 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT HO2 1 O2 END HET IBC 31 HETSYN IBC 2-AMINO-3-(3-HYDROXY-7,8-DIHYDRO-6H-CYCLOHEPTA[D]-4- HETSYN 2 IBC ISOXAZOLYL)PROPIONIC ACID HETNAM IBC 3-(3-HYDROXY-7,8-DIHYDRO-6H-CYCLOHEPTA[D]ISOXAZOL-4- HETNAM 2 IBC YL)-L-ALANINE FORMUL IBC C11 H14 N2 O4 RESIDUE IBG 50 CONECT N1 3 CA1 1HN1 2HN1 CONECT CA1 4 N1 C1 CB1 CHA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 H12 CONECT CB1 4 CA1 CG1 1HCB 2HCB CONECT CG1 4 CB1 CD1 1HCG 2HCG CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 CHA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 1HB2 2HB2 CONECT SG2 2 CB2 CS CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 1HC3 2HC3 CONECT C3 3 CA3 O31 O32 CONECT O31 2 C3 H31 CONECT O32 1 C3 CONECT CS 4 SG2 C1S 1HCS 2HCS 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 H31 1 O31 CONECT 1HC3 1 CA3 CONECT 2HC3 1 CA3 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 1HCG 1 CG1 CONECT 2HCG 1 CG1 CONECT 1HCB 1 CB1 CONECT 2HCB 1 CB1 CONECT 1HCS 1 CS CONECT 2HCS 1 CS CONECT H6S 1 C6S CONECT H3S 1 C3S CONECT H4S 1 C4S CONECT H5S 1 C5S CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT CHA1 1 CA1 CONECT H12 1 O12 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT CHA2 1 CA2 END HET IBG 50 HETNAM IBG GAMMA-GLUTAMYL[S-(2-IODOBENZYL)CYSTEINYL]GLYCINE FORMUL IBG C17 H22 N3 O6 I1 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 C6 C4 CONECT C4 3 N9 C5 N3 CONECT N3 3 C4 C11 C2 CONECT C2 3 N3 O2 N1 CONECT N1 3 C2 C10 C6 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT O2 1 C2 CONECT C10 4 N1 1H10 2H10 3H10 CONECT C11 4 N3 C12 1H11 2H11 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 1H13 2H13 3H13 CONECT C14 4 C12 1H14 2H14 3H14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT H8 1 C8 CONECT HN9 1 N9 END HET IBM 30 HETNAM IBM 3-ISOBUTYL-1-METHYLXANTHINE FORMUL IBM C10 H14 N4 O2 RESIDUE IBP 33 CONECT C1 3 C6 O1 O2 CONECT C2 4 C3 C11 1H2 2H2 CONECT C3 4 C2 C4 C5 1H3 CONECT C4 4 C3 1H4 2H4 3H4 CONECT C5 4 C3 1H5 2H5 3H5 CONECT C6 4 C1 C7 C8 1H6 CONECT C7 4 C6 1H7 2H7 3H7 CONECT C8 3 C6 C9 C13 CONECT C9 3 C8 C10 1H9 CONECT C10 3 C9 C11 1H10 CONECT C11 3 C2 C10 C12 CONECT C12 3 C11 C13 1H12 CONECT C13 3 C8 C12 1H13 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT HO1 1 O1 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H6 1 C6 CONECT 1H9 1 C9 CONECT 1H10 1 C10 CONECT 1H12 1 C12 CONECT 1H13 1 C13 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 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' 1HN 2HN CONECT C1 3 C2 O11 O12 CONECT C2 4 C1' C1 1H2 2H2 CONECT O11 2 C1 C2E CONECT O12 1 C1 CONECT C1E 4 C2E BR 1HE1 2HE1 CONECT C2E 4 O11 C1E 1HE2 2HE2 CONECT BR 1 C1E CONECT H' 1 C' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1HE1 1 C1E CONECT 2HE1 1 C1E CONECT 1HE2 1 C2E CONECT 2HE2 1 C2E END HET IBR 28 HETNAM IBR (2-BROMOETHYL)(2-'FORMYL-4'-AMINOPHENYL) ACETATE FORMUL IBR C11 H12 N1 O3 BR1 RESIDUE IBS 47 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 1H21 2H21 C24 CONECT C24 3 C21 O29 C25 CONECT O29 1 C24 CONECT C25 3 C24 H25 O26 CONECT O26 2 C25 H26 CONECT O13 2 P1 3HO1 CONECT P4 4 O4 O41 O42 O43 CONECT O41 1 P4 CONECT O42 2 P4 2HO4 CONECT O43 2 P4 3HO4 CONECT P5 4 O5 O51 O52 O53 CONECT O51 1 P5 CONECT O52 2 P5 2HO5 CONECT O53 2 P5 3HO5 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 1H21 1 C21 CONECT 2H21 1 C21 CONECT H25 1 C25 CONECT H26 1 O26 CONECT 3HO1 1 O13 CONECT 2HO4 1 O42 CONECT 3HO4 1 O43 CONECT 2HO5 1 O52 CONECT 3HO5 1 O53 END HET IBS 47 HETNAM IBS L-ALPHA-GLYCEROPHOSPHO-D-MYO-INOSITOL-4,5-BIS-PHOSPHATE FORMUL IBS C9 H18 O17 P3 RESIDUE IBZ 15 CONECT S 1 C CONECT C 4 S C1 1H 2H 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 1H 1 C CONECT 2H 1 C CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET IBZ 15 HETNAM IBZ 2-IODOBENZYLTHIO GROUP FORMUL IBZ C7 H6 I1 S1 RESIDUE IC 35 CONECT P 4 O1P O2P O5* O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT O3* 2 C3* H3T 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* 1H5* 2H5* CONECT O4* 2 C1* C4* CONECT O2* 2 C2* 2HO* CONECT N2 3 C2 1H2 2H2 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 H1* 1 C1* CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HO* 1 O2* CONECT 1H2 1 N2 CONECT 2H2 1 N2 CONECT H6 1 C6 CONECT H5 1 C5 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT H3T 1 O3* 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 1H4 CONECT C5 3 C4 C6 1H5 CONECT C6 3 C5 C7 1H6 CONECT C7 3 C6 C8 1H7 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT C10 3 C3 C1' 1H10 CONECT C1' 3 C10 C2' C6' CONECT C2' 3 C1' C3' O2' CONECT C3' 3 C2' C4' 1H3' CONECT C4' 3 C3' C5' O4' CONECT C5' 3 C4' C6' 1H5' 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' 1H11 2H11 3H11 CONECT C12 4 O4' 1H12 2H12 3H12 CONECT C13 4 O6' 1H13 2H13 3H13 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H5' 1 C5' CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H3' 1 C3' CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H10 1 C10 CONECT HN1 1 N1 CONECT 1H7 1 C7 CONECT 1H6 1 C6 CONECT 1H5 1 C5 CONECT 1H4 1 C4 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 O1 O2 C2 CONECT C2 4 C1 C3 O7 H2 CONECT C3 4 C2 C6 C4 H3 CONECT C4 4 C3 C5 1H4 2H4 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 HO2 1 O2 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT 1H4 1 C4 CONECT 2H4 1 C4 END HET ICA 21 HETNAM ICA ISOCITRATE CALCIUM COMPLEX FORMUL ICA C6 H7 O7 CA1 RESIDUE ICF 12 CONECT FAC 1 CAJ CONECT CAJ 4 FAC CAI FAD FAE CONECT FAD 1 CAJ CONECT FAE 1 CAJ CONECT CAI 4 CAJ OAG HAI CLAF CONECT CLAF 1 CAI CONECT OAG 2 CAI CAH CONECT CAH 4 OAG HAH FAB FAA CONECT FAB 1 CAH CONECT FAA 1 CAH CONECT HAH 1 CAH CONECT HAI 1 CAI END HET ICF 12 HETSYN ICF ISOFLURANE HETNAM ICF 1-CHLORO-2,2,2-TRIFLUOROETHYL DIFLUOROMETHYL ETHER FORMUL ICF C3 H2 O1 CL1 F5 RESIDUE ICI 21 CONECT C1 3 O1 O2 C2 CONECT C2 4 C1 C3 O7 H2 CONECT C3 4 C2 C6 C4 H3 CONECT C4 4 C3 C5 1H4 2H4 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 HO2 1 O2 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO7 1 O7 CONECT 1H4 1 C4 CONECT 2H4 1 C4 END HET ICI 21 HETNAM ICI ISOCITRIC ACID FORMUL ICI C6 H8 O7 RESIDUE ICL 47 CONECT C1 3 C2 O1 H1 CONECT O1 1 C1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 CL 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 C9 O2 CONECT O2 1 C8 CONECT C9 4 C8 C10 N2 H9 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT C12 4 C10 1H12 2H12 3H12 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 1H15 2H15 3H15 CONECT C16 4 C14 1H16 2H16 3H16 CONECT C17 4 C14 1H17 2H17 3H17 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 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT HN2 1 N2 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 END HET ICL 47 HETNAM ICL [1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL- HETNAM 2 ICL PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER FORMUL ICL C17 H23 N2 O4 CL1 RESIDUE ICN 19 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C2 1H3 2H3 3H3 CONECT C4 4 C2 C5 O6 C7 CONECT C5 4 C4 1H5 2H5 3H5 CONECT O6 2 C4 H6 CONECT C7 2 C4 N8 CONECT N8 1 C7 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 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 ICP 16 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A CM2 N3A CONECT CM2 4 C2A 1HM2 2HM2 3HM2 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 1H6A CONECT C7A 3 C5A 1H7A 2H7A CONECT HN4 1 N4A CONECT 1H7A 1 C7A CONECT 2H7A 1 C7A CONECT 1H6A 1 C6A CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 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' O5' O7' O8' CONECT O7' 1 P CONECT O8' 2 P H8' CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' 1H5' 2H5' 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' O2' 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 C5 C7 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 HN6 1 N6 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H6' 1 O6' CONECT H8' 1 O8' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H2' 1 C2' CONECT H3 1 O2' CONECT HO9 1 O9 END HET ICR 36 HETNAM ICR (4R)-5-IMINO-1-(5-O-PHOSPHONO-BETA-D-RIBOFURANOSYL)-4, HETNAM 2 ICR 5-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 C3 O7 H2 CONECT O7 2 C2 HO7 CONECT C3 4 C2 C6 C4 H3 CONECT C4 4 C3 C5 1H4 2H4 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 H2 1 C2 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO7 1 O7 END HET ICT 21 HETNAM ICT ISOCITRIC ACID FORMUL ICT C6 H8 O7 RESIDUE ICU 32 CONECT C1 3 C2 O1 OXT 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 C5 N1 CONECT N1 3 C4 1HN1 2HN1 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 1H10 2H10 3H10 CONECT C11 3 C8 O4 O5 CONECT O4 1 C11 CONECT O5 2 C11 C12 CONECT C12 4 O5 1H12 2H12 3H12 CONECT HXT 1 OXT CONECT H3 1 C3 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 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* 1H5* 2H5* 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* 1H2* 2H2* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* *HO3 CONECT H6 1 C6 CONECT *HO5 1 O5* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT HN3 1 N3 CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT *HO3 1 O3* END HET ID2 28 HETNAM ID2 5-IODODEOXYURIDINE FORMUL ID2 C9 H11 N2 O5 I1 RESIDUE ID5 38 CONECT C2 3 C4 H2 C5 CONECT C3 3 C6 H3 C7 CONECT C4 3 C2 O15 C7 CONECT C5 3 C2 F9 C6 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 1H18 2H18 CONECT C20 4 O15 C32 1H20 2H20 CONECT N21 2 C13 C26 CONECT S22 2 C13 C24 CONECT F23 1 C29 CONECT C24 3 S22 C27 C26 CONECT C25 3 F8 C29 C28 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 H33 1 O33 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H36 1 N36 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H28 1 C28 END HET ID5 38 HETSYN ID5 IDD552 HETNAM ID5 [5-FLUORO-2-({[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL) HETNAM 2 ID5 METHYL]AMINO}CARBONYL)PHENOXY]ACETIC ACID FORMUL ID5 C17 H10 N2 O4 F4 S1 RESIDUE IDA 38 CONECT N2 3 C10 1HN2 2HN2 CONECT C10 3 N2 O1 C9 CONECT O1 1 C10 CONECT C9 4 C10 C1 1HC9 2HC9 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 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C4 C7 C11 CONECT C11 4 C8 C15 1H11 2H11 CONECT C15 3 C11 O3 O2 CONECT O3 1 C15 CONECT O2 2 C15 HO2 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT HN1 1 N1 CONECT HC2 1 C2 CONECT HC5 1 C5 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT HC7 1 C7 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT HO2 1 O2 END HET IDA 38 HETNAM IDA (2-CARBAMOYLMETHYL-5-PROPYL-OCTAHYDRO-INDOL-7-YL) HETNAM 2 IDA ACETIC 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 1H8C 2H8C CONECT C9 3 O2 O3 C1 CONECT C10 4 C8 C11 1H10 2H10 CONECT C11 4 C10 C19 1H11 2H11 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 1H19 2H19 CONECT C20 3 O5 O6 C12 CONECT H2 1 O2 CONECT H1 1 N1 CONECT H5 1 C5 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT HA 1 O5 CONECT HB 1 N2 CONECT H16 1 C16 END HET IDB 48 HETSYN IDB 3,3'-[(1,6-DIOXOHEXANE-1,6-DIYL)DIIMINO]BIS(2,4,6- HETSYN 2 IDB TRIIODOBENZOIC ACID) HETNAM IDB 3-[5-[(3-CARBOXY-2,4,6-TRIIODO-PHENYL)CARBAMOYL] HETNAM 2 IDB PENTANOYLAMINO]-2,4,6-TRIIODO-BENZOIC ACID FORMUL IDB C20 H14 N2 O6 I6 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 1HCA 2HCA 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 1HCB 2HCB 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 HO2A 1 O2A CONECT HC3A 1 C3A CONECT HO3A 1 O3A CONECT HC4A 1 C4A CONECT HO4A 1 O4A CONECT HC5A 1 C5A CONECT 1HCA 1 C6A CONECT 2HCA 1 C6A CONECT HO6A 1 O6A CONECT HC2B 1 C2B CONECT HO2B 1 O2B CONECT HC3B 1 C3B CONECT HO3B 1 O3B CONECT HC4B 1 C4B CONECT HC5B 1 C5B CONECT 1HCB 1 C6B CONECT 2HCB 1 C6B 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] HETNAM 2 IDC PYRIDIN-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 1H2 CONECT C3 3 C2 C4 1H3 CONECT C4 3 C3 C5 1H4 CONECT C5 3 C4 C6 1H5 CONECT C6 3 C1 C5 1H6 CONECT C1B 3 C2B N1B N2B CONECT C2B 4 C1B C3B O2B 1H2B CONECT C3B 4 C2B C4B O3B 1H3B CONECT C4B 4 C3B C5B O4B 1H4B CONECT C5B 4 C4B C6B N1B 1H5B CONECT C6B 4 C5B O6B 1H6B 2H6B CONECT O2B 2 C2B 1HO2 CONECT O3B 2 C3B 1HO3 CONECT O4B 2 C4B 1HO4 CONECT N1B 3 C1B C5B C8B CONECT O6B 2 C6B 1HO6 CONECT N2B 2 C1B C7B CONECT C7B 3 C1 N2B C8B CONECT C8B 3 N1B C7B 1H8B CONECT 1H6 1 C6 CONECT 1H5 1 C5 CONECT 1H4 1 C4 CONECT 1H3 1 C3 CONECT 1H2 1 C2 CONECT 1H8B 1 C8B CONECT 1H5B 1 C5B CONECT 1H6B 1 C6B CONECT 2H6B 1 C6B CONECT 1H4B 1 C4B CONECT 1H3B 1 C3B CONECT 1H2B 1 C2B CONECT 1HO2 1 O2B CONECT 1HO3 1 O3B CONECT 1HO4 1 O4B CONECT 1HO6 1 O6B END HET IDD 36 HETSYN IDD GLUCO-PHENYLIMIDAZOLE HETNAM IDD (5R,6R,7S,8S)-5-(HYDROXYMETHYL)-2-PHENYL-5,6,7,8- HETNAM 2 IDD TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL FORMUL IDD C14 H16 N2 O4 RESIDUE IDE 41 CONECT O6B 2 H6B C6B CONECT C6B 4 O6B 1H6B 2H6B C5B CONECT C5B 4 C6B H5B N1B C4B CONECT C4B 4 C5B C3B H4B O4B CONECT O4B 2 C4B H3 CONECT C3B 4 C4B C2B H3B O3B CONECT O3B 2 C3B H2 CONECT C2B 4 C3B C1B H2B O2B CONECT O2B 2 C2B H1 CONECT N1B 3 C5B C8B C1B CONECT C8B 3 N1B H8B C7B CONECT C7B 3 C8B N2B C7 CONECT N2B 2 C7B C1B CONECT C1B 3 C2B N1B N2B CONECT C7 4 C7B 1H7 2H7 N1 CONECT N1 3 C7 HN1 C1 CONECT C1 3 N1 C2 C6 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 1H6B 1 C6B CONECT 2H6B 1 C6B CONECT H5B 1 C5B CONECT H8B 1 C8B CONECT H2B 1 C2B CONECT H1 1 O2B CONECT H3B 1 C3B CONECT H2 1 O3B CONECT H4B 1 C4B CONECT H3 1 O4B CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT HN1 1 N1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C6 END HET IDE 41 HETSYN IDE ANILINOMETHYL GLUCO-PHENYLIMIDAZOLE HETNAM IDE (5R,6R,7S,8S)-3-(ANILINOMETHYL)-5,6,7,8-TETRAHYDRO-5- HETNAM 2 IDE (HYDROXYMETHYL)-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 C2 O1 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 1HN2 2HN2 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 1H6 2H6 CONECT N6 3 C6 1HN6 2HN6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1HN6 1 N6 CONECT 2HN6 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 C5 O4 CONECT O4 1 C4 CONECT C5 4 C4 C6 I5 H5 CONECT C6 4 N1 C5 1H6C 2H6C CONECT I5 1 C5 CONECT H1 1 N1 CONECT H3 1 N3 CONECT H5 1 C5 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 END HET IDH 14 HETNAM IDH (5S)-5-IODODIHYDRO-2,4(1H,3H)-PYRIMIDINEDIONE FORMUL IDH C4 H5 N2 O2 I1 RESIDUE IDI 21 CONECT I 1 C6 CONECT C4 3 C5 C9 1HC4 CONECT C5 3 C4 C6 1HC5 CONECT C6 3 I C5 C7 CONECT C7 3 C6 C8 1HC7 CONECT C8 3 C7 C9 C1 CONECT C9 3 C4 C8 C3 CONECT C1 4 C8 N1 1HC1 2HC1 CONECT C2 4 C3 N1 1HC2 2HC2 CONECT C3 4 C9 C2 1HC3 2HC3 CONECT N1 3 C1 C2 1HN1 CONECT 1HN1 1 N1 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 1HC4 1 C4 CONECT 1HC5 1 C5 CONECT 1HC7 1 C7 END HET IDI 21 HETNAM IDI 7-IODO-1,2,3,4-TETRAHYDRO-ISOQUINOLINE FORMUL IDI C9 H10 N1 I1 RESIDUE IDM 18 CONECT N1 3 C2 C7A HN1 CONECT C2 4 N1 C3 1H2 2H2 CONECT C3 4 C2 C4A 1H3 2H3 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 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 1H12 2H12 3H12 CONECT C13 4 N11 C14 1H13 2H13 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 1H20 2H20 3H20 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 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 3 N19 C26 O28 CONECT O28 1 C27 CONECT H19 1 N19 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H07 1 C07 CONECT H08 1 C08 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H15 1 C15 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT H24 1 C24 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 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 CONECT I 0 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 2HOB CONECT O3B 2 PB 3HOB CONECT PA 4 O1A O2A O3A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PB PA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 H2 1 C2 CONECT H8 1 C8 CONECT HN1 1 N1 CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT *HO2 1 O2* CONECT *HO3 1 O3* CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 3HOB 1 O3B 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 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 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 3HOS 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 3HOS 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 HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 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 1H1 2H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 1H4 2H4 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 3HOS CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT HO3 1 O3 CONECT HO6 1 O62 CONECT 3HOS 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 O1A O1B C2 CONECT C2 3 C1 C3 O6 CONECT C3 3 C2 H3 C4 CONECT C4 4 C3 H4 O4 C5 CONECT C5 4 C4 H5 N5 C6 CONECT C6 4 C5 H6 O6 O7 CONECT O7 2 C6 C7 CONECT C7 4 O7 1H7 2H7 C8 CONECT C8 4 C7 H8 C9 C10 CONECT C9 4 C8 1H9 2H9 3H9 CONECT C10 4 C8 1H10 2H10 3H10 CONECT C11 3 N5 O11 C12 CONECT C12 4 C11 1H12 2H12 3H12 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 H1A 1 O1A CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 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 1H7 2H7 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 H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H7 1 C7 CONECT 2H7 1 C7 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- HETNAM 2 IET ETHYL]-THIOUREA FORMUL IET C16 H12 N4 CL2 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 1HA3 2HA3 CONECT CB2 4 CA2 CG2 1HB2 2HB2 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 HD3 1 CD3 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT H2 1 O2 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HO1 1 OH 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- HETNAM 2 IEY HYDROXYBENZYLIDENE)-5-IMIDAZOLINONE FORMUL IEY C17 H16 N4 O4 RESIDUE IFG 31 CONECT N1 4 C2 C9 1HN1 2HN1 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 1HC6 2HC6 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 1HC8 2HC8 3HC8 CONECT C9 4 N1 C5 1HC9 2HC9 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 HO6 1 O6 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT HC5 1 C5 CONECT HC4 1 C4 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HN2 1 N2 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 3HC8 1 C8 END HET IFG 31 HETNAM IFG (2R,3R,4S,5R)-2-ACETAMIDO-3,4-DIHYDROXY-5- HETNAM 2 IFG HYDROXYMETHYL-PIPERIDINIUM FORMUL IFG C8 H17 N2 O4 1+ 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 1H7C 2H7C CONECT C5 4 C4 C7 C6 H5 CONECT C6 4 C5 O6 1H6C 2H6C CONECT O6 2 C6 H6 CONECT O2 1 C2 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 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 1H6C 1 C6 CONECT 2H6C 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- HETNAM 2 IFL ONE 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 1H2C 2H2C CONECT N 3 C2 C1 H CONECT C1 4 N C5 1H1C 2H1C CONECT C5 4 C4 C1 C6 H5 CONECT C6 4 C5 O6 1H6C 2H6C CONECT O6 2 C6 H6 CONECT H4 1 O4 CONECT HA 1 C4 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HB 1 O3 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT H 1 N CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 1H6C 1 C6 CONECT 2H6C 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 1H6A CONECT C7A 3 C5A 1H7A 2H7A CONECT F1 1 CM2 CONECT F2 1 CM2 CONECT F3 1 CM2 CONECT 1H7A 1 C7A CONECT 2H7A 1 C7A CONECT 1H6A 1 C6A CONECT HN4 1 N4A END HET IFP 16 HETSYN IFP 4-IMINO-5-METHIDYL-2-TRIFLUOROMETHYLPYRIMIDINE HETNAM IFP 2-TRIFLUOROMETHYL-5-METHYLENE-5H-PYRIMIDIN-4- HETNAM 2 IFP YLIDENEAMINE FORMUL IFP C6 H4 N3 F3 RESIDUE IG 38 CONECT P 4 O1P O2P O5* O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT O3* 2 C3* H3T 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* 1H5* 2H5* CONECT O4* 2 C1* C4* CONECT O2* 2 C2* 2HO* CONECT N6 3 C6 1H6 2H6 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 H1* 1 C1* CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HO* 1 O2* CONECT 1H6 1 N6 CONECT 2H6 1 N6 CONECT H8 1 C8 CONECT H1 1 N1 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT H3T 1 O3* END HET IG 38 HETNAM IG ISOGUANOSINE-5'-MONOPHOSPHATE FORMUL IG C10 H14 N5 O8 P1 RESIDUE IGL 27 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C 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 1HG1 2HG1 CONECT CG2 4 CB CD2 1HG2 2HG2 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 1HG2 1 CG2 CONECT 2HG2 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 1H3 CONECT C4 4 N3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 N7 1H6 2H6 CONECT N7 3 C6 C8 1H7 CONECT C8 3 N7 N9 N10 CONECT N9 2 C8 1H9 CONECT N10 3 C8 1H10 2H10 CONECT N11 3 C12 C16 C32 CONECT C12 4 C1 N11 C13 1H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 N11 C15 1H16 2H16 CONECT O31 1 C32 CONECT C32 3 N11 O31 C33 CONECT C33 4 C32 C34 N21 1H33 CONECT C34 4 C33 C52 1H34 2H34 CONECT C51 4 C52 C56 1H51 2H51 CONECT C52 4 C34 C51 C53 1H52 CONECT C53 4 C52 C54 1H53 2H53 CONECT C54 4 C53 C55 1H54 2H54 CONECT C55 4 C54 C56 1H55 2H55 CONECT C56 4 C51 C55 1H56 2H56 CONECT N21 3 C33 C22 1H21 CONECT C22 4 N21 C23 1H22 2H22 CONECT C23 3 C22 O24 O25 CONECT O24 1 C23 CONECT O25 2 C23 1H25 CONECT 1H25 1 O25 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H21 1 N21 CONECT 1H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H52 1 C52 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 1H56 1 C56 CONECT 2H56 1 C56 CONECT 1H55 1 C55 CONECT 2H55 1 C55 CONECT 1H54 1 C54 CONECT 2H54 1 C54 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 1H3 1 N3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 N7 CONECT 1H9 1 N9 CONECT 1H10 1 N10 CONECT 2H10 1 N10 END HET IGN 69 HETSYN IGN INOGATRAN (ASTRA-ZENECA) HETNAM IGN {[(1R)-2-((2S)-2-{[(3-{[AMINO(IMINO)METHYL]AMINO} HETNAM 2 IGN PROPYL)AMINO]CARBONYL}PIPERIDINYL)-1- HETNAM 3 IGN (CYCLOHEXYLMETHYL)-2-OXOETHYL]AMINO}ACETIC ACID FORMUL IGN C21 H38 N6 O4 RESIDUE IGP 33 CONECT C1 4 OP4 C2 1H1 2H1 CONECT P 4 OP1 OP2 OP3 OP4 CONECT OP1 2 P 1HOP CONECT OP2 2 P 2HOP 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1HOP 1 OP1 CONECT 2HOP 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 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* *HO3 CONECT C2* 4 C3* C1* 1H2* 2H2* CONECT C1* 4 O4* C2* N9 H1* CONECT N9 3 C1* C4 C8 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C6 3 N6 N1 C5 CONECT N6 3 C6 1HN6 2HN6 CONECT C5 3 N7 C6 C4 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N9 C5 N3 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT HN3 1 N3 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H8 1 C8 CONECT *HO3 1 O3* END HET IGU 37 HETNAM IGU 2'-DEOXYISOGUANINE-5'-MONOPHOSPHATE FORMUL IGU C10 H14 N5 O7 P1 RESIDUE IH1 65 CONECT C27 3 C28 BR C26 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 1H23 2H23 CONECT C22 4 C23 N20 1H22 2H22 CONECT C13 4 C14 N18 C12 HC13 CONECT C14 3 C13 C15 HC14 CONECT C15 3 C14 C16 HC15 CONECT C16 4 C15 N17 1H16 2H16 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 1HC1 2HC1 CONECT C2 4 C1 C3 C7 HC2 CONECT C3 4 C2 C4 1HC3 2HC3 CONECT C4 4 C3 C5 1HC4 2HC4 CONECT C5 4 C4 C6 C8 HC5 CONECT C6 4 C5 C7 1HC6 2HC6 CONECT N9 3 C12 C1 HN9 CONECT C7 4 C2 C6 1HC7 2HC7 CONECT C8 3 C5 N11 N10 CONECT N11 3 C8 1H11 2H11 CONECT N10 2 C8 HN10 CONECT HN10 1 N10 CONECT 1H11 1 N11 CONECT 2H11 1 N11 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT HC2 1 C2 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT HC5 1 C5 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT HN9 1 N9 CONECT HC13 1 C13 CONECT HC14 1 C14 CONECT HC15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT HC25 1 C25 CONECT HC26 1 C26 CONECT HC28 1 C28 CONECT HC29 1 C29 END HET IH1 65 HETNAM IH1 2-[2-(4-BROMO-BENZENESULFONYL)-ETHYL]-1-3-DIOXO-2,3,5, HETNAM 2 IH1 8-TETRAHYDRO-1H-[1,2,4]TRIAZOLO[1,2-A]PYRIDAZINE-5- HETNAM 3 IH1 CARBOXYLIC ACID(4-CARBAMIMIDOYL-CYCLOHEXYLMETHYL)-AMIDE FORMUL IH1 C23 H29 N6 O5 BR1 S1 RESIDUE IH2 75 CONECT N9 3 C1 C12 HN9 CONECT C1 4 N9 C2 1H1 2H1 CONECT N10 3 C8 1H10 2H10 CONECT N11 2 C8 HN11 CONECT C8 3 N10 N11 C5 CONECT C2 4 C1 C7 C3 H2 CONECT C7 4 C2 C6 1H7 2H7 CONECT C6 4 C7 C5 1H6 2H6 CONECT C5 4 C8 C6 C4 H5 CONECT C4 4 C5 C3 1H4 2H4 CONECT C3 4 C2 C4 1H3 2H3 CONECT C17 4 N18 C15 1H17 2H17 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 1H16 2H16 3H16 CONECT O12 1 C12 CONECT C23 4 N21 C24 1H23 2H23 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 1H10 1 N10 CONECT 2H10 1 N10 CONECT HN11 1 N11 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT HN9 1 N9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H23 1 C23 CONECT 2H23 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 H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 END HET IH2 75 HETNAM IH2 2-(2,2-DIPHENYL-ETHYL)-7-METHYL-1,3-DIOXO-2,3,5,8- HETNAM 2 IH2 TETRAHYDRO-1H-[1,2,4]TRIAZOLO [1,2-A]PYRIDAZINE-5- HETNAM 3 IH2 CARBOXYLIC 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 1HNB 2HNB CONECT N10 3 C8 C11 HN10 CONECT C7 4 C8 C6 1HC7 2HC7 CONECT C8 4 N10 C7 C9 HC8 CONECT C9 4 C8 C4 1HC9 2HC9 CONECT C4 4 C9 C5 1HC4 2HC4 CONECT C5 4 C1 C4 C6 HC5 CONECT C6 4 C7 C5 1HC6 2HC6 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 1H16 2H16 CONECT C14 3 C16 C13 C15 CONECT C13 3 C14 C12 HC13 CONECT C12 4 N18 C13 C11 HC12 CONECT C15 4 C14 1H15 2H15 3H15 CONECT C11 3 N10 C12 O11 CONECT O11 1 C11 CONECT C23 4 C22 C24 C30 HC23 CONECT C22 4 N20 C23 1H22 2H22 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 1HNB 1 NB CONECT 2HNB 1 NB CONECT HC2 1 C2 CONECT HNC 1 NC CONECT HC8 1 C8 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT HC5 1 C5 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT HN10 1 N10 CONECT HC12 1 C12 CONECT HC13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT HC23 1 C23 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- HETNAM 2 IH3 TETRAHYDRO-1H-[1,2,4] TRIAZOLO[1,2-A]PYRIDAZINE-5- HETNAM 3 IH3 CARBOXYLIC ACID [4-(2-AMINO-3H-IMIDAZOL-4-YL)- HETNAM 4 IH3 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 1H29 2H29 3H29 CONECT C25 4 C26 C24 1H25 2H25 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 1H16 2H16 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 1H38 2H38 CONECT C39 4 C38 C40 1H39 2H39 CONECT C40 4 C39 C41 1H40 2H40 CONECT C41 4 C40 C42 1H41 2H41 CONECT C42 4 C41 1H42 2H42 3H42 CONECT O1 1 C2 CONECT C4 4 N3 C5 C15 H4 CONECT C5 4 C4 C6 1H5C 2H5C CONECT C6 4 C5 N7 1H6C 2H6C CONECT N7 3 C6 C14 C8 CONECT C14 4 N7 C15 1H14 2H14 CONECT C15 4 C4 C14 1H15 2H15 CONECT C8 4 N7 C9 1H8C 2H8C 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 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT H30 1 C30 CONECT H23 1 C23 CONECT H31 1 C31 CONECT H22 1 C22 CONECT H32 1 C32 CONECT H19 1 C19 CONECT H33 1 C33 CONECT H18 1 C18 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H4 1 C4 CONECT H35 1 C35 CONECT H44 1 C44 CONECT H36 1 C36 CONECT H43 1 C43 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H8C 1 C8 CONECT 2H8C 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 HO3 C15 CONECT C15 3 O3 O4 C13 CONECT O4 1 C15 CONECT C13 4 C15 1H13 2H13 C01 CONECT C01 3 C13 C11 C03 CONECT C11 3 C01 H11 C09 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 H12 C10 CONECT C10 3 C12 H10 C8 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 H14 C16 C18 CONECT C16 4 C14 1H16 2H16 3H16 CONECT C18 4 C14 1H18 2H18 3H18 CONECT C05 3 C07 C03 CL5 CONECT C03 3 C01 C05 H03 CONECT CL5 4 C05 1HL5 2HL5 3HL5 CONECT CL6 4 C09 1HL6 2HL6 3HL6 CONECT HO3 1 O3 CONECT 1H13 1 C13 CONECT 2H13 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 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H03 1 C03 CONECT 1HL5 1 CL5 CONECT 2HL5 1 CL5 CONECT 3HL5 1 CL5 CONECT 1HL6 1 CL6 CONECT 2HL6 1 CL6 CONECT 3HL6 1 CL6 END HET IH5 45 HETSYN IH5 3,5-DICHLORO-4-[(4-HYDROXY-3-ISOPROPYLPHENOXY) HETSYN 2 IH5 PHENYLACETIC ACID HETNAM IH5 [4-(4-HYDROXY-3-ISOPROPYLPHENOXY)-3,5-DIMETHYLPHENYL] HETNAM 2 IH5 ACETIC ACID FORMUL IH5 C19 H22 O4 RESIDUE IH6 48 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 2 C1 C3 CONECT C3 2 C2 C4 CONECT C4 4 C3 O1 1H4 2H4 CONECT O1 2 C4 C5 CONECT C5 3 O1 C10 C6 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 1H11 2H11 CONECT C12 4 C11 S2 1H12 2H12 CONECT S2 2 C12 C13 CONECT C13 4 S2 C16 C17 C14 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 1H16 2H16 3H16 CONECT C17 4 C13 1H17 2H17 3H17 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H6 1 C6 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT H14 1 C14 CONECT HN2 1 N2 CONECT HO5 1 O5 END HET IH6 48 HETNAM IH6 (3S)-4-{[4-(BUT-2-YNYLOXY)PHENYL]SULFONYL}-N-HYDROXY- HETNAM 2 IH6 2,2-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 C4 I3 CONECT I3 1 C3 CONECT C4 3 C3 C5 O4 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 O3 I1 RESIDUE IHE 55 CONECT C01 4 C04 N06 1H01 2H01 CONECT C02 4 C05 1H02 2H02 N03 CONECT N03 3 C02 C15 C04 CONECT C04 4 C01 N03 1H04 2H04 CONECT C05 4 C02 N06 1H05 2H05 CONECT N06 3 C01 C05 C16 CONECT C15 4 N03 1H15 2H15 3H15 CONECT C16 4 N06 C17 1H16 2H16 CONECT C17 4 C16 N18 1H17 2H17 CONECT N18 3 C17 C21 C19 CONECT C19 3 N18 H19 N20 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 N28 C26 CONECT C26 3 N20 C21 C25 CONECT N28 3 C25 H28 C29 CONECT C29 4 N28 H29 C34 C30 CONECT C30 4 C29 C31 1H30 2H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C29 C33 1H34 2H34 CONECT N35 1 C27 CONECT C27 2 C23 N35 CONECT H28 1 N28 CONECT H19 1 C19 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H05 1 C05 CONECT 2H05 1 C05 CONECT 1H02 1 C02 CONECT 2H02 1 C02 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H04 1 C04 CONECT 2H04 1 C04 CONECT 1H01 1 C01 CONECT 2H01 1 C01 CONECT H29 1 C29 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H30 1 C30 CONECT 2H30 1 C30 END HET IHE 55 HETSYN IHE NVP-ABE854 HETNAM IHE 6-(CYCLOHEXYLAMINO)-9-[2-(4-METHYLPIPERAZIN-1-YL)- HETNAM 2 IHE ETHYL]-9H-PURINE-2-CARBONITRILE FORMUL IHE C19 H28 N8 RESIDUE IHG 19 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 C3 NE 1H2 CONECT C3 4 C2 1H3 2H3 3H3 CONECT NE 3 C2 CZ 1HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ OH 1HH1 CONECT NH2 2 CZ 1HH2 CONECT OH 2 NH1 1HH CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 1HE 1 NE CONECT 1HH1 1 NH1 CONECT 1HH2 1 NH2 CONECT 1HH 1 OH END HET IHG 19 HETNAM IHG N-ISOPROPYL-N'-HYDROXYGUANIDINE FORMUL IHG C4 H11 N3 O1 RESIDUE IHI 56 CONECT C01 3 N05 H01 N02 CONECT N02 2 C01 C03 CONECT C03 3 N02 C07 C04 CONECT C04 3 C03 N08 N05 CONECT N05 3 C01 C04 C12 CONECT C07 3 C03 N11 N09 CONECT N08 2 C04 C10 CONECT N09 2 C07 C10 CONECT C10 3 N08 N09 C26 CONECT N11 3 C07 H11 C32 CONECT C12 4 N05 H12 C16 C13 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C12 C15 1H16 2H16 CONECT N27 1 C26 CONECT C32 3 N11 C33 C37 CONECT C33 3 C32 H33 C34 CONECT C34 3 C33 H34 C35 CONECT C35 3 C34 H35 C36 CONECT C36 3 C35 H36 C37 CONECT C37 3 C32 C36 O38 CONECT O38 2 C37 C39 CONECT C39 4 O38 1H39 2H39 C40 CONECT C26 2 C10 N27 CONECT C40 4 C39 1H40 2H40 C41 CONECT C41 4 C40 1H41 2H41 N51 CONECT N51 3 C41 C52 C55 CONECT C52 3 N51 H52 N53 CONECT N53 2 C52 C54 CONECT C54 3 N53 H54 C55 CONECT C55 3 N51 C54 H55 CONECT H11 1 N11 CONECT H01 1 C01 CONECT H12 1 C12 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 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)- HETNAM 2 IHI PHENYLAMINO]-9H-PURINE-2-CARBONITRILE FORMUL IHI C23 H24 N8 O1 RESIDUE IHJ 66 CONECT N01 3 C07 C02 C16 CONECT C02 3 N01 H02 N03 CONECT N03 2 C02 C08 CONECT C05 3 N10 N06 C12 CONECT N06 2 C05 C07 CONECT C07 3 N01 N06 C08 CONECT C08 3 N03 C07 C09 CONECT C09 3 C08 N11 N10 CONECT N10 2 C05 C09 CONECT N11 3 C09 H11 C30 CONECT N13 1 C12 CONECT C16 4 N01 H16 C20 C17 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C16 C19 1H20 2H20 CONECT C30 3 N11 C31 C35 CONECT C31 3 C30 H31 C32 CONECT C32 3 C31 H32 C33 CONECT C33 3 C32 H33 C34 CONECT C34 3 C33 H34 C35 CONECT C35 3 C30 C34 O40 CONECT O40 2 C35 C41 CONECT C41 4 O40 1H41 2H41 C42 CONECT C42 4 C41 1H42 2H42 C43 CONECT C43 4 C42 1H43 2H43 N51 CONECT N51 3 C43 C56 C52 CONECT C52 4 N51 C53 1H52 2H52 CONECT C53 4 C52 N54 1H53 2H53 CONECT N54 3 C53 C55 C61 CONECT C55 4 N54 C56 1H55 2H55 CONECT C56 4 N51 C55 1H56 2H56 CONECT C61 4 N54 1H61 2H61 3H61 CONECT C12 2 C05 N13 CONECT H11 1 N11 CONECT H02 1 C02 CONECT H16 1 C16 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H56 1 C56 CONECT 2H56 1 C56 CONECT 1H55 1 C55 CONECT 2H55 1 C55 CONECT 1H61 1 C61 CONECT 2H61 1 C61 CONECT 3H61 1 C61 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 1H52 1 C52 CONECT 2H52 1 C52 END HET IHJ 66 HETSYN IHJ NVP-ABJ688 HETNAM IHJ 9-CYCLOPENTYL-6-{2-[3-(4-METHYL-PIPERAZIN-1-YL)- HETNAM 2 IHJ PROPOXY]-PHENYLAMINO}-9H-PURINE-2-CARBONITRILE FORMUL IHJ C25 H32 N8 O1 RESIDUE IHN 111 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 N5 C25 H4 CONECT N5 3 C4 C6 HN5 CONECT C6 3 N5 C7 O6 CONECT O6 1 C6 CONECT C7 4 C6 N8 C29 H7 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 C10 O9 CONECT O9 1 C9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 O11 H11 CONECT O11 2 C11 HO1 CONECT C12 4 C11 C13 N14 H12 CONECT C13 4 C12 C30 1H13 2H13 CONECT N14 3 C12 C15 HN4 CONECT C15 3 N14 C16 O15 CONECT O15 1 C15 CONECT C16 4 C15 C33 N17 H16 CONECT N17 3 C16 C18 HN7 CONECT C18 3 N17 C19 O18 CONECT O18 1 C18 CONECT C19 4 C18 C36 N20 H19 CONECT N20 3 C19 C21 HN2 CONECT C21 3 N20 C22 O21 CONECT O21 1 C21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 C39 H23 CONECT C24 4 C23 1H24 2H24 3H24 CONECT C25 4 C4 C26 1H25 2H25 CONECT C26 4 C25 C27 C28 H26 CONECT C27 4 C26 1H27 2H27 3H27 CONECT C28 4 C26 1H28 2H28 3H28 CONECT C29 4 C7 1H29 2H29 3H29 CONECT C30 4 C13 C31 C32 H30 CONECT C31 4 C30 1H31 2H31 3H31 CONECT C32 4 C30 1H32 2H32 3H32 CONECT C33 4 C16 C34 C35 H33 CONECT C34 4 C33 1H34 2H34 3H34 CONECT C35 4 C33 1H35 2H35 3H35 CONECT C36 4 C19 C37 C38 H36 CONECT C37 4 C36 1H37 2H37 3H37 CONECT C38 4 C36 1H38 2H38 3H38 CONECT C39 4 C23 1H39 2H39 3H39 CONECT HO2 1 O2 CONECT 1H2 1 C2 CONECT 2H2 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 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 C11 CONECT HO1 1 O11 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT HN4 1 N14 CONECT H16 1 C16 CONECT HN7 1 N17 CONECT H19 1 C19 CONECT HN2 1 N20 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 END HET IHN 111 HETSYN IHN PEPSTATIN ; PEPSTATIN A HETNAM IHN 3-HYDROXY-4-ISOBUTYL-4-[AMINOCARBONYLETHYL(AMINO HETNAM 2 IHN CARBONYL-2-HYDROXY-5-METHYLHEXYL)TRI(AMINOCARBONYL HETNAM 3 IHN ISOBUTYL)]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 HEXAKISPHOSPHAT HETNAM IHP INOSITOL HEXAKISPHOSPHATE FORMUL IHP C6 H18 O24 P6 RESIDUE IHS 48 CONECT C1 4 O1 HC1 C2 C6 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 2O1 HC2 C3 CONECT 2O1 2 C2 S2 CONECT S2 42O1 2O2 2O3 2O4 CONECT 2O3 1 S2 CONECT 2O2 1 S2 CONECT 2O4 2 S2 2HO4 CONECT C3 4 C2 3O1 HC3 C4 CONECT 3O1 2 C3 S3 CONECT S3 43O1 3O2 3O3 3O4 CONECT 3O3 1 S3 CONECT 3O2 1 S3 CONECT 3O4 2 S3 3HO4 CONECT C4 4 C3 4O1 HC4 C5 CONECT 4O1 2 C4 S4 CONECT S4 44O1 4O2 4O3 4O4 CONECT 4O3 1 S4 CONECT 4O2 1 S4 CONECT 4O4 2 S4 4HO4 CONECT C5 4 C4 5O1 HC5 C6 CONECT 5O1 2 C5 S5 CONECT S5 45O1 5O2 5O3 5O4 CONECT 5O3 1 S5 CONECT 5O2 1 S5 CONECT 5O4 2 S5 5HO4 CONECT C6 4 C1 C5 6O1 HC6 CONECT 6O1 2 C6 S6 CONECT S6 46O1 6O2 6O3 6O4 CONECT 6O3 1 S6 CONECT 6O2 1 S6 CONECT 6O4 2 S6 6HO4 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 HO4 1 O4 CONECT 2HO4 12O4 CONECT 3HO4 13O4 CONECT 4HO4 14O4 CONECT 5HO4 15O4 CONECT 6HO4 16O4 END HET IHS 48 HETNAM IHS D-MYO-INOSITOL-HEXASULPHATE FORMUL IHS C6 H12 O24 S6 RESIDUE IHU 35 CONECT C51 4 O54 1H51 2H51 3H51 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 H17 C15 CONECT C15 3 N17 O16 N14 CONECT O16 1 C15 CONECT N14 3 C15 H14 C12 CONECT C12 3 N14 O13 C3 CONECT O13 1 C12 CONECT C3 3 C12 C4 C2 CONECT C4 3 C3 H4 C5 CONECT C5 3 C4 H5 C6 CONECT C6 3 C5 F10 C1 CONECT F10 1 C6 CONECT C1 3 C6 H1 C2 CONECT C2 3 C3 C1 CL11 CONECT CL11 1 C2 CONECT H55 1 O55 CONECT H21 1 C21 CONECT H20 1 C20 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 3H51 1 C51 CONECT H17 1 N17 CONECT H14 1 N14 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H23 1 C23 END HET IHU 35 HETSYN IHU 1-(2-CHLORO-4-FLUORO-BENZOYL)-3-(5-HYDROXY-2-METHOXY- HETSYN 2 IHU PHENYL)-UREA HETNAM IHU N-(2-CHLORO-4-FLUOROBENZOYL)-N'-(5-HYDROXY-2- HETNAM 2 IHU METHOXYPHENYL)UREA FORMUL IHU C15 H12 N2 O4 CL1 F1 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 1H13 2H13 CONECT C14 4 C13 N15 1H14 2H14 CONECT N15 3 C14 C16 C27 CONECT C16 4 N15 C17 1H16 2H16 CONECT C17 4 C12 C16 1H17 2H17 CONECT C27 4 N15 C28 C32 H27 CONECT C28 4 C27 1H28 2H28 3H28 CONECT C32 4 C27 1H32 2H32 3H32 CONECT C37 4 N7 C38 1H37 2H37 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 H6 1 C6 CONECT H5 1 C5 CONECT H9 1 C9 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT H11 1 N11 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT H44 1 C44 CONECT H49 1 C49 CONECT H48 1 C48 END HET IIA 60 HETNAM IIA 1-{[5-(5-CHLORO-2-THIENYL)ISOXAZOL-3-YL]METHYL}-N-(1- HETNAM 2 IIA ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE FORMUL IIA C25 H27 N4 O2 CL1 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 1H13 2H13 CONECT C14 4 C13 N15 1H14 2H14 CONECT N15 3 C14 C16 C27 CONECT C16 4 N15 C17 1H16 2H16 CONECT C17 4 C12 C16 1H17 2H17 CONECT C27 4 N15 C28 C32 H27 CONECT C28 4 C27 1H28 2H28 3H28 CONECT C32 4 C27 1H32 2H32 3H32 CONECT C37 4 N7 C38 1H37 2H37 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 1H11 2H11 3H11 CONECT H1 1 C1 CONECT H6 1 C6 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H5 1 C5 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT H11 1 N11 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT H44 1 C44 CONECT H49 1 C49 CONECT H48 1 C48 END HET IIB 64 HETSYN IIB 1-[5-(5-CHLORO-THIOPHEN-2-YL)-ISOXAZOL-3-YLMETHYL]-3- HETSYN 2 IIB CYANO-7-METHYL-1H-INDOLE-2-CARBOXYLIC ACID (1- HETSYN 3 IIB ISOPROPYL-PIPERIDIN-4-YL)-AMIDE HETNAM IIB 1-{[5-(5-CHLORO-2-THIENYL)ISOXAZOL-3-YL]METHYL}-3- HETNAM 2 IIB CYANO-N-(1-ISOPROPYLPIPERIDIN-4-YL)-7-METHYL-1H-INDOLE HETNAM 3 IIB -2-CARBOXAMIDE FORMUL IIB C27 H28 N5 O2 CL1 S1 RESIDUE IIC 36 CONECT C1 4 N2 N3 CA1 H1 CONECT N2 2 C1 CA2 CONECT CA2 3 N2 CB2 C2 CONECT C2 3 CA2 N3 O2 CONECT O2 1 C2 CONECT N3 3 C1 C2 CA3 CONECT CA1 4 C1 N1 CB1 HA1 CONECT N1 3 CA1 1HN1 2HN1 CONECT CB1 4 CA1 OG1 1HB1 2HB1 CONECT OG1 2 CB1 HOG CONECT CA3 4 N3 C3 1HA3 2HA3 CONECT C3 4 CA3 O3 1H3 2H3 CONECT O3 2 C3 HO3 CONECT CB2 4 CA2 CG2 1HB2 2HB2 CONECT CG2 3 CB2 ND1 CD2 CONECT ND1 3 CG2 CE1 HND CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 2 CE1 CD2 CONECT CD2 3 CG2 NE2 HD2 CONECT H1 1 C1 CONECT HA1 1 CA1 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT HOG 1 OG1 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT HO3 1 O3 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT HND 1 ND1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 END HET IIC 36 HETNAM IIC 4-IMIDAZOLMETHYLENE-5-IMIDAZOLONE CHROMOPHORE FORMUL IIC C11 H17 N5 O3 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 1H14 2H14 CONECT C17 4 N7 C18 1H17 2H17 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 1H26 2H26 CONECT O1 2 C24 C7 CONECT O45 1 C11 CONECT C7 4 O1 1H7C 2H7C 3H7C CONECT C10 4 C13 C12 1H10 2H10 CONECT C12 4 C10 N1 1H12 2H12 CONECT N1 3 C26 C12 C16 CONECT C16 4 N1 C19 C20 H16 CONECT C19 4 C16 1H19 2H19 3H19 CONECT C20 4 C16 1H20 2H20 3H20 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H9 1 C9 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H12 1 N12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H22 1 C22 CONECT H23 1 C23 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 3H7C 1 C7 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H16 1 C16 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 END HET IID 61 HETSYN IID 1-(3-METHOXY-BENZYL)-1H-INDOLE-2-CARBOXYLIC ACID (1- HETSYN 2 IID ISOPROPYL-PIPERIDIN- 4-YL)-AMIDE HETNAM IID N-(1-ISOPROPYLPIPERIDIN-4-YL)-1-(3-METHOXYBENZYL)-1H- HETNAM 2 IID INDOLE-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 1H13 2H13 CONECT C14 4 C13 N15 1H14 2H14 CONECT N15 3 C14 C16 C27 CONECT C16 4 N15 C17 1H16 2H16 CONECT C17 4 C12 C16 1H17 2H17 CONECT C27 4 N15 C28 C32 H27 CONECT C28 4 C27 1H28 2H28 3H28 CONECT C32 4 C27 1H32 2H32 3H32 CONECT C37 4 N7 C38 1H37 2H37 CONECT C38 3 C37 N12 O14 CONECT C43 3 C45 C40 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 H6 1 C6 CONECT H5 1 C5 CONECT H9 1 C9 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT H11 1 N11 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT HA 1 N12 CONECT H49 1 C49 CONECT H48 1 C48 CONECT H43 1 C43 CONECT H40 1 C40 END HET IIE 61 HETNAM IIE 1-{2-[(4-CHLOROPHENYL)AMINO]-2-OXOETHYL}-N-(1- HETNAM 2 IIE ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE FORMUL IIE C25 H29 N4 O2 CL1 RESIDUE IIL 22 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG2 CG1 HB CONECT CG2 4 CB 1HG2 2HG2 3HG2 CONECT CG1 4 CB CD1 1HG1 2HG1 CONECT CD1 4 CG1 1HD1 2HD1 3HD1 CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 1 CG2 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 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 N2 C7A O1 CONECT O1 1 C1 CONECT N2 3 C1 C3 CM2 CONECT C3 4 N2 C3A C1' N3 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 1HM2 2HM2 3HM2 CONECT N3 3 C3 1HN3 2HN3 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 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT 1HN3 1 N3 CONECT 2HN3 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 N8 C2 N2 CONECT C1 3 C10 C6 H1 CONECT C2 3 C N H2 CONECT C3 4 N 1H3 2H3 3H3 CONECT C4 3 N N2 C5 CONECT C5 3 C4 O1 N1 CONECT C6 3 C1 N1 C8 CONECT C8 3 C6 N3 H8 CONECT C9 4 N3 1H9 2H9 3H9 CONECT C10 3 C1 N3 C11 CONECT C11 3 C10 O2 N4 CONECT C12 3 N4 C13 C14 CONECT C13 3 C12 C16 H13 CONECT C14 3 C12 N5 H14 CONECT C15 4 N5 1H15 2H15 3H15 CONECT C16 3 C13 N5 C23 CONECT C18 4 N6 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 N7 1H20 2H20 CONECT C21 4 N7 1H21 2H21 3H21 CONECT C22 4 N7 1H22 2H22 3H22 CONECT C23 3 C16 O3 N11 CONECT C24 3 O4 C25 N8 CONECT C25 3 C24 N9 N10 CONECT C26 3 N10 C27 H26 CONECT C27 3 C26 N9 H27 CONECT C28 4 N9 1H28 2H28 3H28 CONECT C29 4 N11 C30 1H29 2H29 CONECT C30 4 C29 C31 1H30 2H30 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 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT H26 1 C26 CONECT H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 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 1H2A 2H2A 3H2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N4A 1H4A 2H4A CONECT N4A 3 C4A OX HNA CONECT OX 2 N4A C1' CONECT C1' 4 OX C2' 1H1' 2H1' 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 1H5A 2H5A CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT HO3 1 O3 CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT HNA 1 N4A CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT HO2 1 O2' CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT H6 1 C6 CONECT 2HOP 1 O2P CONECT 3HOP 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 C N CONECT O1 1 C13 CONECT N 2 OT1 C2 CONECT N1 3 C2 1HN1 2HN1 CONECT N2 3 N3 C9 C5 CONECT N3 2 N2 C7 CONECT N4 3 C14 C13 HN4 CONECT C 3 OT1 C3 C1 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 C19 C15 CONECT C15 3 C14 F3 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 N5 C18 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 1H11 2H11 CONECT N7 3 C11 C20 C23 CONECT C20 4 N7 1H20 2H20 3H20 CONECT C23 4 N7 1H23 2H23 3H23 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN4 1 N4 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H3 1 C3 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H6 1 C6 CONECT H16 1 C16 END HET IK8 58 HETSYN IK8 1-(3'-AMINOBENZISOXAZOL-5'-YL)-3-TRIFLUOROMETHYL-N-[2- HETSYN 2 IK8 FLUORO-4- [(2'-DIMETHYLAMINOMETHYL)IMIDAZOL-1-YL] HETSYN 3 IK8 PHENYL]-1H-PYRAZOLE-5-CARBOXYAMIDE HETNAM IK8 1-(3-AMINO-1,2-BENZISOXAZOL-5-YL)-N-(4-{2- HETNAM 2 IK8 [(DIMETHYLAMINO)METHYL]-1H-IMIDAZOL-1-YL}-2- HETNAM 3 IK8 FLUOROPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5- HETNAM 4 IK8 CARBOXAMIDE FORMUL IK8 C24 H20 N8 O2 F4 RESIDUE IKT 37 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 C1' H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 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' 1H2' 2H2' 3H2' CONECT N1' 3 C1' 1HN1 2HN1 CONECT HO2 1 O2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT HO4 1 O4 CONECT H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 3H2' 1 C2' CONECT 1HN1 1 N1' CONECT 2HN1 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 1HN 2HN CONECT CA 4 N CB C 1HA CONECT CB 4 CA CG2 CG1 HB CONECT CG2 4 CB 1HG2 2HG2 3HG2 CONECT CG1 4 CB CD 1HG1 2HG1 CONECT CD 4 CG1 1HD 2HD 3HD 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' 1H5 2H5 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 1H6 2H6 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 1HD 1 CD CONECT 2HD 1 CD CONECT 3HD 1 CD CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 1 CG2 CONECT HB 1 CB CONECT 1HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT HNA 1 N3A CONECT HN5 1 N5' CONECT 1H5 1 C5' CONECT 2H5 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 H2 1 C2 CONECT 1H6 1 N6 CONECT 2H6 1 N6 END HET ILA 57 HETNAM ILA N-[ISOLEUCINYL]-N'-[ADENOSYL]-DIAMINOSUFONE FORMUL ILA C16 H26 N8 O6 S1 RESIDUE ILE 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 CB 4 CA CG1 CG2 HB CONECT CG1 4 CB CD1 1HG1 2HG1 CONECT CG2 4 CB 1HG2 2HG2 3HG2 CONECT CD1 4 CG1 1HD1 2HD1 3HD1 CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 1 CG2 CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT HXT 1 OXT END HET ILE 22 HETNAM ILE ISOLEUCINE FORMUL ILE C6 H13 N1 O2 RESIDUE ILG 18 CONECT N 4 CA 1HN 2HN 3HN CONECT CA 4 N CB C HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 2 CG OE1 CONECT OE1 1 CD CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT 3HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT HXT 1 OXT END HET ILG 18 HETNAM ILG GLUTAMYL GROUP FORMUL ILG C5 H9 N1 O3 1+ RESIDUE ILO 27 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HCA CONECT CB 4 CA CG 1HCB 2HCB CONECT CG 4 CB CD 1HCG 2HCG CONECT CD 4 CG NE 1HCD 2HCD CONECT NE 3 CD CZ HNE CONECT CZ 3 NE CH1 NH2 CONECT CH1 4 CZ 1HC1 2HC1 3HC1 CONECT NH2 2 CZ HN2 CONECT C 3 CA OA1 OA2 CONECT OA1 1 C CONECT OA2 2 C HO2 CONECT HN2 1 NH2 CONECT HNE 1 NE CONECT 1HCD 1 CD CONECT 2HCD 1 CD CONECT 1HCG 1 CG CONECT 2HCG 1 CG CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT HCA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT HO2 1 OA2 CONECT 1HC1 1 CH1 CONECT 2HC1 1 CH1 CONECT 3HC1 1 CH1 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 2HOP CONECT O3P 2 P 3HOP CONECT O4P 2 P C5A CONECT C5A 4 O4P C5 1H5A 2H5A 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 1H2A 2H2A 3H2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C5 C3 C4A CONECT C4A 4 C4 N 1H4A 2H4A CONECT N 3 C4A CA HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG2 CG1 HB CONECT CG2 4 CB 1HG2 2HG2 3HG2 CONECT CG1 4 CB CD1 1HG1 2HG1 CONECT CD1 4 CG1 1HD1 2HD1 3HD1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 1 CG2 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT HG 1 C6 CONECT HO3 1 O3 CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB 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 1HN1 2HN1 CONECT N2 3 C1 1HN2 2HN2 CONECT C1 3 N1 N2 N3 CONECT N3 3 C1 C2 HN3 CONECT C2 4 N3 C3 1H2 2H2 CONECT C3 3 C2 N4 O1 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 1H8 2H8 3H8 CONECT N11 2 C4 C6 CONECT C9 3 C6 N6 O2 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 C15 N7 CONECT C13 3 C10 N7 H13 CONECT N7 3 C12 C13 C14 CONECT C14 4 N7 1H14 2H14 3H14 CONECT C15 3 C12 N8 O3 CONECT O3 1 C15 CONECT N8 3 C15 C16 HN8 CONECT C16 4 N8 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 3 C17 N9 N10 CONECT N9 3 C18 1HN9 2HN9 CONECT N10 3 C18 1HN0 2HN0 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN3 1 N3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HN4 1 N4 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT HN6 1 N6 CONECT H11 1 C11 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT HN8 1 N8 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1HN9 1 N9 CONECT 2HN9 1 N9 CONECT 1HN0 1 N10 CONECT 2HN0 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 HN2 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 1HG1 OG1 CONECT OG1 2 CG1 HG1 CONECT CG2 4 CB 1HG2 2HG2 3HG2 CONECT CD1 4 CG1 1HD1 2HD1 OD1 CONECT OD1 2 CD1 HD1 CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT 1HG1 1 CG1 CONECT HG1 1 OG1 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 1 CG2 CONECT 1HD1 1 CD1 CONECT 2HD1 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- HETNAM 2 IM1 BUTOXYCARBONYL)AMINO-6-PHENYL HEXANOYL-N-(1'-IMIDAZO- HETNAM 3 IM1 2-YL)-2'-METHYLPROPANAMIDE FORMUL IM1 C31 H42 N4 O4 RESIDUE IM2 39 CONECT C7 3 C6 O7 1H7 CONECT C2 3 C3 S21 C1 CONECT C6 4 C7 C5 C61 1H6 CONECT C5 4 C6 N4 C1 1H5 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 1H62 2H62 3H62 CONECT N4 3 C5 C3 1H4 CONECT C31 3 C3 O31 O32 CONECT O31 1 C31 CONECT O32 2 C31 1H32 CONECT S21 2 C2 C22 CONECT C22 4 S21 C23 1H22 2H22 CONECT C23 4 C22 N24 1H23 2H23 CONECT N24 3 C23 C25 1H24 CONECT C25 3 N24 N26 H25 CONECT N26 2 C25 H26 CONECT C1 4 C2 C5 1H1 2H1 CONECT H26 1 N26 CONECT H25 1 C25 CONECT 1H24 1 N24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H32 1 O32 CONECT 1H4 1 N4 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H5 1 C5 CONECT 1H6 1 C6 CONECT 1H7 1 C7 CONECT H61 1 C61 CONECT HO6 1 O62 CONECT 1H62 1 C62 CONECT 2H62 1 C62 CONECT 3H62 1 C62 END HET IM2 39 HETSYN IM2 IMIPENEM; N-FORMIMIDOYL-THIENAMYCINE HETNAM IM2 3-(2-FORMIMIDOYLAMINO-ETHYLSULFANYL)-5-(1-FORMYL-2- HETNAM 2 IM2 HYDROXY-PROPYL)-4,5-DIHYDRO-1H-PYRROLE-2-CARBOXYLIC HETNAM 3 IM2 ACID FORMUL IM2 C12 H19 N3 O4 S1 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 1H20 2H20 CONECT C21 3 C19 N22 O27 CONECT N22 3 C21 C23 H22 CONECT C23 4 N22 C24 1H23 2H23 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 1H37 2H37 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 1H45 2H45 3H45 CONECT C49 4 N44 1H49 2H49 3H49 CONECT C53 4 N44 1H53 2H53 3H53 CONECT O1 2 C11 C1 CONECT C1 4 O1 C2 1HC1 2HC1 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 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT 1H37 1 N37 CONECT 2H37 1 N37 CONECT H38 1 N38 CONECT H22 1 N22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H39 1 C39 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 1 C45 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 3H49 1 C49 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 3H53 1 C53 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 RESIDUE IMB 32 CONECT N1 2 C2 C6 CONECT C2 3 N1 N17 C3 CONECT C3 3 C2 C9 C4 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 H18 P21 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 H28 1 O28 CONECT H31 1 O31 CONECT H18 1 C18 CONECT H17 1 N17 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H25 1 O25 CONECT H26 1 O26 END HET IMB 32 HETSYN IMB (3-ISOQUINOLYLAMINE) METHYLENE-1,1-BISPHOSPHONATE HETNAM IMB [(ISOQUINOLIN-1-YLAMINO)-PHOSPHONO-METHYL]-PHOSPHONIC HETNAM 2 IMB ACID FORMUL IMB C10 H12 N2 O6 P2 RESIDUE IMC 37 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN2 2HN2 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 1H5M 2H5M 3H5M CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* *HO3 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H6 1 C6 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT 1H2* 1 C2* CONECT 2H2* 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- HETNAM 2 IMC PYRIMIDINE]-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 HN3 1 N3 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 END HET IMD 10 HETNAM IMD IMIDAZOLE FORMUL IMD C3 H5 N2 1+ RESIDUE IME 43 CONECT CU 61NE2 2NE2 3NE2 4NE2 O1 O2 CONECT O1 3CU 1HO1 2HO1 CONECT O2 3CU 1HO2 2HO2 CONECT 1CG 31CD2 1ND1 1HG CONECT 1CD2 31CG 1NE2 1HD2 CONECT 1ND1 31CG 1CE1 1HD1 CONECT 1CE1 31ND1 1NE2 1HE1 CONECT 1NE2 3CU 1CD2 1CE1 CONECT 2CG 32CD2 2ND1 2HG CONECT 2CD2 32CG 2NE2 2HD2 CONECT 2ND1 32CG 2CE1 2HD1 CONECT 2CE1 32ND1 2NE2 2HE1 CONECT 2NE2 3CU 2CD2 2CE1 CONECT 3CG 33CD2 3ND1 3HG CONECT 3CD2 33CG 3NE2 3HD2 CONECT 3ND1 33CG 3CE1 3HD1 CONECT 3CE1 33ND1 3NE2 3HE1 CONECT 3NE2 3CU 3CD2 3CE1 CONECT 4CG 34CD2 4ND1 4HG CONECT 4CD2 34CG 4NE2 4HD2 CONECT 4ND1 34CG 4CE1 4HD1 CONECT 4CE1 34ND1 4NE2 4HE1 CONECT 4NE2 3CU 4CD2 4CE1 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 CONECT 1HO2 1 O2 CONECT 2HO2 1 O2 CONECT 4HD1 14ND1 CONECT 4HG 14CG CONECT 4HD2 14CD2 CONECT 4HE1 14CE1 CONECT 3HD1 13ND1 CONECT 3HG 13CG CONECT 3HD2 13CD2 CONECT 3HE1 13CE1 CONECT 2HD1 12ND1 CONECT 2HG 12CG CONECT 2HD2 12CD2 CONECT 2HE1 12CE1 CONECT 1HD1 11ND1 CONECT 1HG 11CG CONECT 1HD2 11CD2 CONECT 1HE1 11CE1 END HET IME 43 HETNAM IME TETRA(IMIDAZOLE)DIAQUACOPPER (II) FORMUL IME C12 H20 N8 O2 CU1 2+ RESIDUE IMF 43 CONECT CU 61NE2 2NE2 3NE2 4NE2 O1 O2 CONECT O1 3CU 1HO1 2HO1 CONECT O2 3CU 1HO2 2HO2 CONECT 1CG 31CD2 1ND1 1HG CONECT 1CD2 31CG 1NE2 1HD2 CONECT 1ND1 31CG 1CE1 1HD1 CONECT 1CE1 31ND1 1NE2 1HE1 CONECT 1NE2 3CU 1CD2 1CE1 CONECT 2CG 32CD2 2ND1 2HG CONECT 2CD2 32CG 2NE2 2HD2 CONECT 2ND1 32CG 2CE1 2HD1 CONECT 2CE1 32ND1 2NE2 2HE1 CONECT 2NE2 3CU 2CD2 2CE1 CONECT 3CG 33CD2 3ND1 3HG CONECT 3CD2 33CG 3NE2 3HD2 CONECT 3ND1 33CG 3CE1 3HD1 CONECT 3CE1 33ND1 3NE2 3HE1 CONECT 3NE2 3CU 3CD2 3CE1 CONECT 4CG 34CD2 4ND1 4HG CONECT 4CD2 34CG 4NE2 4HD2 CONECT 4ND1 34CG 4CE1 4HD1 CONECT 4CE1 34ND1 4NE2 4HE1 CONECT 4NE2 3CU 4CD2 4CE1 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 CONECT 1HO2 1 O2 CONECT 2HO2 1 O2 CONECT 4HD1 14ND1 CONECT 4HG 14CG CONECT 4HD2 14CD2 CONECT 4HE1 14CE1 CONECT 3HD1 13ND1 CONECT 3HG 13CG CONECT 3HD2 13CD2 CONECT 3HE1 13CE1 CONECT 2HD1 12ND1 CONECT 2HG 12CG CONECT 2HD2 12CD2 CONECT 2HE1 12CE1 CONECT 1HD1 11ND1 CONECT 1HG 11CG CONECT 1HD2 11CD2 CONECT 1HE1 11CE1 END HET IMF 43 HETNAM IMF TETRA(IMIDAZOLE)DIAQUACOPPER (I) FORMUL IMF C12 H20 N8 O2 CU1 1+ RESIDUE IMG 35 CONECT O5* 2 C5* 5HO* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* N4* C3* H4* CONECT N4* 3 C4* C1* 4HN* CONECT C3* 4 C4* O3* C2* H3* CONECT O3* 2 C3* 3HO* CONECT C2* 4 C3* O2* C1* H2* CONECT O2* 2 C2* 2HO* 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 1H2 2H2 CONECT C2 3 N1 N2 N3 CONECT N3 2 C2 C4 CONECT C4 3 C9 C5 N3 CONECT 5HO* 1 O5* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT 4HN* 1 N4* CONECT H3* 1 C3* CONECT 3HO* 1 O3* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H7 1 N7 CONECT H1 1 N1 CONECT 1H2 1 N2 CONECT 2H2 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- HETNAM 2 IMG RIBITOL FORMUL IMG C11 H15 N5 O4 RESIDUE IMH 33 CONECT O5* 2 C5* 5HO* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* N4* C3* H4* CONECT N4* 3 C4* C1* 4HN* CONECT C3* 4 C4* O3* C2* H3* CONECT O3* 2 C3* 3HO* CONECT C2* 4 C3* O2* C1* H2* CONECT O2* 2 C2* 2HO* 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 5HO* 1 O5* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT 4HN* 1 N4* CONECT H3* 1 C3* CONECT 3HO* 1 O3* CONECT H2* 1 C2* CONECT 2HO* 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- HETNAM 2 IMH RIBITOL FORMUL IMH C11 H14 N4 O4 RESIDUE IMI 33 CONECT C11 3 C10 O11 O12 CONECT O11 1 C11 CONECT O12 2 C11 HO2 CONECT C10 4 C11 C9 1H10 2H10 CONECT C9 4 C10 C8 1H9 2H9 CONECT C8 4 C9 C7 1H8 2H8 CONECT C7 4 C8 C2 1H7 2H7 CONECT C2 4 C7 C4 S1 H2 CONECT S1 2 C2 C6 CONECT C6 4 S1 C5 1H6 2H6 CONECT C5 4 C6 C4 N1 H5 CONECT N1 3 C5 C3 HN1 CONECT C3 3 N1 N2 N3 CONECT N3 2 C3 HN3 CONECT N2 3 C3 C4 HN2 CONECT C4 4 C2 C5 N2 H4 CONECT HO2 1 O12 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H2 1 C2 CONECT 1H6 1 C6 CONECT 2H6 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 36 CONECT C1 4 O5 H1 C13 C2 CONECT C2 4 C1 H2 O2 C3 CONECT O2 2 C2 HO2 CONECT C3 4 C2 H3 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H4 O4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 H5 O5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 1H6 2H6 CONECT O6 2 C6 HO6 CONECT C7 3 C8 H7 C12 CONECT C8 3 C7 N2 C9 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 1 C12 CONECT HO6 1 O6 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H10 1 C10 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 END HET IMK 36 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 H15 N2 O5 RESIDUE IML 25 CONECT N 3 CA CN HN 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 1HN 2HN 3HN CONECT CG2 4 CB 1HG2 2HG2 3HG2 CONECT CG1 4 CB CD1 1HG1 2HG1 CONECT CD1 4 CG1 1HD1 2HD1 3HD1 CONECT HN 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT 1HN 1 CN CONECT 2HN 1 CN CONECT 3HN 1 CN CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 1 CG2 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 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 1H17 2H17 3H17 CONECT C18 4 C3 C19 1H18 2H18 CONECT C19 3 C18 O3 O4 CONECT C20 4 O2 1H20 2H20 3H20 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 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT HO4 1 O4 END HET IMM 41 HETNAM IMM 1-(4-IODOBENZOYL)-5-METHOXY-2-METHYL INDOLE-3-ACETIC HETNAM 2 IMM ACID FORMUL IMM C19 H16 N1 O4 I1 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 1H6 2H6 3H6 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 1H16 2H16 3H16 CONECT C17 4 C7 C18 1H17 2H17 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT HO3 1 O3 END HET IMN 41 HETNAM IMN INDOMETHACIN FORMUL IMN C19 H16 N1 O4 CL1 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' 1H5' 2H5' CONECT O2 2 P HO2 CONECT O3 1 P CONECT PA 4 O1A O2A O3A O5' CONECT O1A 2 PA 1HOA CONECT O2A 2 PA 2HOA 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 1H8 CONECT O2' 2 C2' 2HO' CONECT O3' 2 C3' 3HO' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT 3HO' 1 O3' CONECT H2' 1 C2' CONECT 2HO' 1 O2' CONECT H1' 1 C1' CONECT 1H8 1 C8 CONECT H2 1 C2 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT 1HOA 1 O1A CONECT 2HOA 1 O2A 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 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 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* 5HO* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* N4* C3* H4* CONECT N4* 3 C4* C1* 4HN* CONECT C3* 4 C4* O3* C2* H3* CONECT O3* 2 C3* 3HO* CONECT C2* 4 C3* O2* C1* H2* CONECT O2* 2 C2* 2HO* CONECT C1* 4 N4* C2* 2H1* 1H1* CONECT 5HO* 1 O5* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT 4HN* 1 N4* CONECT H3* 1 C3* CONECT 3HO* 1 O3* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT 1H1* 1 C1* CONECT 2H1* 1 C1* END HET IMR 20 HETSYN IMR 2-HYDROXYMETHYL-PYRROLIDINE-3,4-DIOL HETNAM IMR IMINORIBITOL FORMUL IMR C5 H11 N1 O3 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 1HD 2HD 3HD 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 1HD 1 CD CONECT 2HD 1 CD CONECT 3HD 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 PHO1 CONECT O2P 1 P CONECT O3P 2 P PHO3 CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 C9 C5 N3 CONECT PHO1 1 O1P CONECT PHO3 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 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 1HN2 1 N2 CONECT 2HN2 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- HETNAM 2 IMU PYRROLO[3,2-D]PYRIMIDIN-7-YL)-3,4-DIHYDROXY-PYRROLIDIN HETNAM 3 IMU -2-YLMETHYL] ESTER FORMUL IMU C11 H16 N5 O7 P1 RESIDUE IMY 71 CONECT C1 3 C34 N5 N2 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 C18 C14 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 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 CL22 C23 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 1H32 2H32 3H32 CONECT C33 4 C31 1H33 2H33 3H33 CONECT O2 2 C27 C30 CONECT C30 4 O2 H30 1H30 2H30 CONECT C2 3 N2 O1 N1 CONECT O1 1 C2 CONECT N1 3 C2 C5 C8 CONECT C5 4 N1 C6 1H5 2H5 CONECT C6 4 C5 N3 1H6 2H6 CONECT N3 3 C6 C7 HN3 CONECT C7 4 N3 C8 1H7 2H7 CONECT C8 4 N1 C7 1H8 2H8 CONECT H30 1 C30 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT H28 1 C28 CONECT H4 1 C4 CONECT H3 1 C3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HN3 1 N3 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 END HET IMY 71 HETSYN IMY CIS-[4,5-BIS-(4-CHLOROPHENYL)-2-(2-ISOPROPOXY-4- HETSYN 2 IMY METHOXYPHENYL)-4,5-DIHYD ROIMIDAZOL-1-YL]-PIPERAZIN-1- HETSYN 3 IMY YL-METHANONE HETNAM IMY 1-{[4,5-BIS(4-CHLOROPHENYL)-2-(2-ISOPROPOXY-4- HETNAM 2 IMY METHOXYPHENYL)-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]CARBONYL} HETNAM 3 IMY PIPERAZINE FORMUL IMY C30 H32 N4 O3 CL2 RESIDUE IMZ 75 CONECT C4 4 N3 C40 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 C21 C26 CONECT C26 3 C20 O26 C25 CONECT O26 2 C26 C27 CONECT C27 4 O26 C28 1H27 2H27 CONECT C28 4 C27 1H28 2H28 3H28 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 1H24 2H24 3H24 CONECT N1 3 C2 C5 C10 CONECT C10 3 N1 O10 N10 CONECT O10 1 C10 CONECT N10 3 C10 C11 C15 CONECT C15 4 N10 C14 1H15 2H15 CONECT C14 4 C15 N13 1H14 2H14 CONECT N13 3 C14 C12 C13 CONECT C13 4 N13 C16 1H13 2H13 CONECT C16 4 C13 O17 1H16 2H16 CONECT O17 2 C16 H17 CONECT C11 4 N10 C12 1H11 2H11 CONECT C12 4 N13 C11 1H12 2H12 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 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H25 1 C25 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H4 1 C4 CONECT H45 1 C45 CONECT H44 1 C44 CONECT H42 1 C42 CONECT H41 1 C41 CONECT H5 1 C5 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H54 1 C54 CONECT H55 1 C55 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 O17 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 END HET IMZ 75 HETNAM IMZ CIS-[4,5-BIS-(4-BROMOPHENYL)-2-(2-ETHOXY-4- HETNAM 2 IMZ METHOXYPHENYL)-4,5-DIHYDROIMIDAZOL-1-YL]-[4-(2- HETNAM 3 IMZ HYDROXYETHYL)PIPERAZIN-1-YL]METHANONE FORMUL IMZ C31 H34 N4 O4 BR2 RESIDUE IN 1 CONECT IN 0 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 1H14 2H14 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 1H61 2H61 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 1H43 2H43 CONECT C10 4 C43 C32 C25 C24 CONECT C32 4 C10 1H32 2H32 3H32 CONECT C25 4 C10 1H25 2H25 3H25 CONECT C24 4 C10 1H24 2H24 3H24 CONECT H64 1 O64 CONECT 1H61 1 C61 CONECT 2H61 1 C61 CONECT H65 1 O65 CONECT H38 1 C38 CONECT H23 1 N23 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT H21 1 C21 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 H33 1 C33 CONECT 1H43 1 C43 CONECT 2H43 1 C43 END HET IN0 71 HETSYN IN0 CP-320473 HETNAM IN0 N-{2-[TRANS-7-CHLORO-1-(2,2-DIMETHYL-PROPYL) -5- HETNAM 2 IN0 NAPHTHALEN-1-YL-2-OXO-1,2,3,5-TETRAHYDRO-BENZO[E] [1, HETNAM 3 IN0 4]OXAZEPIN-3-YL]-ACETYL}-ASPARTIC ACID FORMUL IN0 C30 H31 N2 O7 CL1 RESIDUE IN1 47 CONECT C1 4 C2 O1B 1H1 2H1 CONECT C2 4 C1 C6 1H2 2H2 CONECT C3 4 C6 O2 1H3 2H3 CONECT C7 4 C5 1H7 2H7 3H7 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 1H6B 2H6B 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 1H5 2H5 CONECT O3 1 C4 CONECT O4S 2 C6 4HOS CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT 1H6B 1 C6B CONECT 2H6B 1 C6B CONECT HO2 1 O2B CONECT HO3 1 O3B CONECT HO4 1 O4B CONECT HO6 1 O6B CONECT HO1 1 O1R CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 4HOS 1 O4S END HET IN1 47 HETNAM IN1 PROPIONIC ACID 2,2-DIHYDROXY-3-(1-GLUCOPYRANOSYLOXY)- HETNAM 2 IN1 METHYLPROPYL ESTER FORMUL IN1 C13 H24 O10 RESIDUE IN2 33 CONECT N1 3 C2 1HN1 2HN1 CONECT C2 4 N1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 N6 1H5 2H5 CONECT N6 3 C5 N7 C12 CONECT N7 3 N6 C8 HN7 CONECT C8 3 N7 N9 O8 CONECT O8 1 C8 CONECT N9 3 C8 C10 C11 CONECT C10 4 N9 1H10 2H10 3H10 CONECT C11 4 N9 1H11 2H11 3H11 CONECT C12 3 N6 O1 O2 CONECT O1 1 C12 CONECT O2 2 C12 HO2 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT HN7 1 N7 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 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 1H7 2H7 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 'N20 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' 1H7' 2H7' CONECT O8' 2 C7' C9' CONECT C9' 3 O8' 'N24 'O10 CONECT 'O10 1 C9' CONECT 'C11 4'C17 'N24 'C12 'H11 CONECT 'C12 4'C11 'C14 AH12 BH12 CONECT 'C14 4'C12 'C16 'C15 'H14 CONECT 'C15 4'C14 AH15 BH15 CH15 CONECT 'C16 4'C14 AH16 BH16 CH16 CONECT 'C17 3'C11 'N19 'O18 CONECT 'O18 1'C17 CONECT 'N19 3'C17 'N20 HN1 CONECT 'N20 3 C21 'N19 HN2 CONECT 'N24 3 C9' 'C11 HN4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 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 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT 'H11 1'C11 CONECT AH12 1'C12 CONECT BH12 1'C12 CONECT 'H14 1'C14 CONECT AH15 1'C15 CONECT BH15 1'C15 CONECT CH15 1'C15 CONECT AH16 1'C16 CONECT BH16 1'C16 CONECT CH16 1'C16 CONECT HN1 1'N19 CONECT HN2 1'N20 CONECT HN4 1'N24 END HET IN3 73 HETNAM IN3 1-(N-BENZYLOXYCARBONYL-L-LEUCINYL)-5-(3-BENZYLOXY HETNAM 2 IN3 BENZOYL)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 1H9 2H9 CONECT C11 4 C9 C12 1H11 2H11 CONECT C12 3 C11 C7 C19 CONECT C20 3 C6 N3 N4 CONECT N3 2 C20 HN3 CONECT N4 3 C20 1HN4 2HN4 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 1HN1 2HN1 CONECT C14 4 C10 C22 1H14 2H14 CONECT C22 3 C14 O3 O4 CONECT O3 1 C22 CONECT O4 2 C22 C8 CONECT C8 4 O4 1H8 2H8 3H8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT HN3 1 N3 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT H7 1 C7 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H19 1 C19 CONECT HN2 1 N2 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 END HET IN4 50 HETNAM IN4 +/-METHYL 4-(AMINOIMINOMETHYL)-BETA-[3- INH HETNAM 2 IN4 (AMINOIMINO)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 1H7 2H7 CONECT C8 4 C4 N2 1H8 2H8 CONECT C9 4 C10 N2 P2 H9 CONECT C10 4 C9 1H10 2H10 3H10 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 1H6 2H6 3H6 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT HO1 1 O1 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 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- HETNAM 2 IN5 YLMETHYL)-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 1H7 2H7 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 1H12 2H12 CONECT C14 4 C12 C15 C16 H14 CONECT C15 4 C14 1H15 2H15 3H15 CONECT C16 4 C14 1H16 2H16 3H16 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 'N20 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' 1H7' 2H7' CONECT O8' 2 C7' C9' CONECT C9' 3 O8' 'N24 'O10 CONECT 'O10 1 C9' CONECT 'C11 4'C17 'N24 'C12 'H11 CONECT 'C12 4'C11 'C14 AH12 BH12 CONECT 'C14 4'C12 'C15 'C16 'H14 CONECT 'C15 4'C14 AH15 BH15 CH15 CONECT 'C16 4'C14 AH16 BH16 CH16 CONECT 'C17 3'C11 'N19 'O18 CONECT 'O18 1'C17 CONECT 'N19 3'C17 'N20 HN9 CONECT 'N20 3 C21 'N19 HN0 CONECT 'N24 3 C9' 'C11 HN2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 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 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT 'H11 1'C11 CONECT AH12 1'C12 CONECT BH12 1'C12 CONECT 'H14 1'C14 CONECT AH15 1'C15 CONECT BH15 1'C15 CONECT CH15 1'C15 CONECT AH16 1'C16 CONECT BH16 1'C16 CONECT CH16 1'C16 CONECT HN9 1'N19 CONECT HN0 1'N20 CONECT HN2 1'N24 END HET IN6 82 HETNAM IN6 N-[2-[1-(N-BENZYLOXYCARBONYLAMINO)-3-METHYLBUTYL] HETNAM 2 IN6 THIAZOL-4-YLCARBONYL]-N'-(BENZYLOXYCARBONYL-L- HETNAM 3 IN6 LEUCINYL)HYDRAZIDE 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 1H7 2H7 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 1H13 2H13 CONECT C15 4 C13 N1 1H15 2H15 CONECT N1 3 C1 C15 C18 CONECT C18 4 C7 N1 1H18 2H18 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 1H8 2H8 CONECT C9 3 O3 C8 O4 CONECT O4 1 C9 CONECT H2 1 C2 CONECT H3 1 C3 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HO3 1 O3 CONECT H11 1 C11 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H18 1 C18 CONECT 2H18 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 1H8 1 C8 CONECT 2H8 1 C8 END HET IN7 48 HETNAM IN7 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]- HETNAM 2 IN7 ACETIC 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 1H13 2H13 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 1H4 2H4 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 1H13 1 C13 CONECT 2H13 1 C13 CONECT HN3 1 N3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT HN4 1 N4 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 H18 1 C18 CONECT H19 1 C19 CONECT HS2 1 S2 END HET IN8 46 HETSYN IN8 PNU-141803 HETNAM IN8 [2-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YLCARBAMOYL)-1- HETNAM 2 IN8 PHENYL-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 1H7 2H7 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 1H14 2H14 3H14 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT HS2 1 S2 END HET IN9 37 HETSYN IN9 PNU-142372 HETNAM IN9 2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2YL)-UREIDO]-N- HETNAM 2 IN9 METHYL-3-PENTAFLUOROPHENYL-PROPIONAMIDE FORMUL IN9 C13 H10 N5 O2 F5 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 1H7 2H7 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 1H12 2H12 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C13 1H15 2H15 3H15 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 1H29 2H29 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 1H34 2H34 CONECT C35 4 C34 C36 C37 H35 CONECT C36 4 C35 1H36 2H36 3H36 CONECT C37 4 C35 1H37 2H37 3H37 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 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 1H29 1 C29 CONECT 2H29 1 C29 CONECT H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 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' 1H1' 2H1' CONECT C2' 4 C1' C3' N2' H2' CONECT C3' 4 C2' O3' 1H3' 2H3' 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' 1HM' 2HM' 3HM' CONECT P 4 O3' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P C1" CONECT C1" 4 O3P C2" 1H1" 2H1" CONECT C2" 4 C1" S 1H2" 2H2" CONECT S 2 C2" CM" CONECT CM" 4 S 1HM" 2HM" 3HM" CONECT C1 4 O1' C2 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT H2' 1 C2' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 'HN2 1 N2' CONECT 1HM' 1 CM' CONECT 2HM' 1 CM' CONECT 3HM' 1 CM' CONECT 2HOP 1 O2P CONECT 1H1" 1 C1" CONECT 2H1" 1 C1" CONECT 1H2" 1 C2" CONECT 2H2" 1 C2" CONECT 1HM" 1 CM" CONECT 2HM" 1 CM" CONECT 3HM" 1 CM" CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 END HET INB 89 HETNAM INB 1-OCTADECYL-2-ACETAMIDO-2-DEOXY-SN-GLYCEROL-3- HETNAM 2 INB PHOSPHOETHYLMETHYL SULFIDE FORMUL INB C26 H54 N1 O6 P1 S1 RESIDUE INC 31 CONECT CA1 4 C1 1HA1 2HA1 3HA1 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 1HB2 2HB2 CONECT CG2 4 CB2 CD1 CD2 HG2 CONECT CD1 4 CG2 1HD1 2HD1 3HD1 CONECT CD2 4 CG2 1HD2 2HD2 3HD2 CONECT C2 3 CA2 O2 O3 CONECT O2 1 C2 CONECT O3 2 C2 C3 CONECT C3 4 O3 1H3 2H3 3H3 CONECT 1HA1 1 CA1 CONECT 2HA1 1 CA1 CONECT 3HA1 1 CA1 CONECT HO2 1 OH2 CONECT HA2 1 CA2 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT HG2 1 CG2 CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 1 CD2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 END HET INC 31 HETNAM INC 2-(ACETYL-HYDROXY-AMINO)-4-METHYL-PENTANOIC ACID HETNAM 2 INC METHYL 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 1H1 CONECT N2 2 N1 C3 CONECT C3 3 N2 C9 BR CONECT C4 3 C5 C9 1H4 CONECT C5 3 C4 C6 1H5 CONECT C6 3 C5 C7 1H6 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 1H1 1 N1 CONECT 1H4 1 C4 CONECT 1H5 1 C5 CONECT 1H6 1 C6 END HET INE 17 HETNAM INE 3-BROMO-7-NITROINDAZOLE FORMUL INE C7 H4 N3 O2 BR1 RESIDUE INF 28 CONECT N 3 CA C1 H CONECT CA 4 N CB C HA CONECT C 3 CA OXT O CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB 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 1HB 1 CB CONECT 2HB 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 CB C HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CG 3 CD1 CD2 CB CONECT CB 4 CA CG 1HB 2HB 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 1HN1 2HN1 CONECT O1 1 C1 CONECT H 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 1HN1 1 N1 CONECT 2HN1 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 N18 O17 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 N29 O28 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- HETNAM 2 INH ARGININE-N-PHENYLAMIDE FORMUL INH C25 H35 N6 O4 1+ RESIDUE INI 35 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT C5 3 C4 C6 N5 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 1H8 2H8 CONECT C9 4 C8 C10 O9 H9 CONECT O9 2 C9 HO9 CONECT C10 4 C9 C11 O10 H10 CONECT O10 2 C10 HO1 CONECT C11 4 C10 C12 O11 H11 CONECT O11 2 C11 HO2 CONECT C12 4 C11 O12 1H12 2H12 CONECT O12 2 C12 HO3 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN7 1 N7 CONECT 1H8 1 C8 CONECT 2H8 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 1H12 1 C12 CONECT 2H12 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 1H8 2H8 CONECT C9 4 C8 O9 C10 1H9 CONECT O9 2 C9 HO9 CONECT C10 4 C9 O10 C11 1H10 CONECT O10 2 C10 HO1O CONECT C11 4 C10 O11 C12 1H11 CONECT O11 2 C11 HO11 CONECT C12 4 C11 O12 1H12 2H12 CONECT O12 2 C12 HO12 CONECT C13 4 C5 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 P 1H17 2H17 CONECT P 4 C17 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT HO4 1 O4 CONECT HO2 1 O2 CONECT HN7 1 N7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT HO9 1 O9 CONECT 1H10 1 C10 CONECT HO1O 1 O10 CONECT 1H11 1 C11 CONECT HO11 1 O11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT HO12 1 O12 END HET INJ 53 HETNAM INJ 5-(6-D-RIBITYLAMINO-2,4-DIHYDROXYPYRIMIDIN-5-YL)-1- HETNAM 2 INJ PENTYL-PHOSPHONIC ACID FORMUL INJ C14 H26 N3 O9 P1 RESIDUE INK 32 CONECT P 4 C1 O1 O2 CL CONECT CL 1 P CONECT C1 4 P 1HC1 2HC1 3HC1 CONECT O1 1 P CONECT O2 2 P C2 CONECT C2 4 O2 C3 C5 HC2 CONECT C3 4 C2 C4 1HC3 2HC3 CONECT C4 4 C3 1HC4 2HC4 3HC4 CONECT C5 4 C2 O3 1HC5 2HC5 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 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 3HC1 1 C1 CONECT HC2 1 C2 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 3HC4 1 C4 CONECT 1HC5 1 C5 CONECT 2HC5 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 HETNAM 2 INK ACID CHLORIDE FORMUL INK C11 H16 O3 CL1 P1 RESIDUE INL 51 CONECT S1 4 O2 O3 N4 C5 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N4 3 S1 1HN4 2HN4 CONECT C5 3 S1 C6 S9 CONECT C6 3 C5 C7 1H6 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 S9 S13 CONECT S9 2 C5 C8 CONECT C10 3 C7 C11 1H10 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 1H16 2H16 CONECT C17 4 C18 N22 1H17 2H17 CONECT C18 4 C17 O19 1H18 2H18 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 1H20 2H20 CONECT C21 4 C20 N22 1H21 2H21 CONECT N22 3 C16 C17 C21 CONECT C23 3 C24 C28 1H23 CONECT C24 3 N12 C23 C25 CONECT C25 3 C24 C26 1H25 CONECT C26 3 C25 C27 1H26 CONECT C27 3 C26 C28 1H27 CONECT C28 3 C23 C27 O29 CONECT O29 2 C28 C30 CONECT C30 4 O29 1H30 2H30 3H30 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H27 1 C27 CONECT 1H26 1 C26 CONECT 1H25 1 C25 CONECT 1H23 1 C23 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H10 1 C10 CONECT 1H6 1 C6 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 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- HETNAM 2 INL THIENO[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 1HC2 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 1H7 2H7 CONECT C08 4 N01 C09 1H8 2H8 CONECT C09 4 C08 C10 1H9 2H9 CONECT C10 4 C09 O11 1H10 2H10 CONECT O11 2 C10 C12 CONECT C12 4 O11 1H12 2H12 3H12 CONECT C13 3 C14 C17 1H13 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 1H19 2H19 CONECT O20 1 S18 CONECT O21 1 S18 CONECT 1H19 1 N19 CONECT 2H19 1 N19 CONECT 1H13 1 C13 CONECT 1H7 1 N07 CONECT 2H7 1 N07 CONECT 1HC2 1 C02 CONECT 1H8 1 C08 CONECT 2H8 1 C08 CONECT 1H9 1 C09 CONECT 2H9 1 C09 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 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] HETNAM 2 INM THIAZINE 1,1-DIOXIDE]-SULFONAMIDE FORMUL INM C10 H15 N3 O5 S3 RESIDUE INN 66 CONECT N1 3 C4 C5 HN1 CONECT C2 4 C1 1H2 2H2 3H2 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 1H8 2H8 3H8 CONECT C9 4 C6 1H9 2H9 3H9 CONECT C10 3 O2 C5 N2 CONECT C11 4 C12 N2 C13 H11 CONECT C12 4 C11 1H12 2H12 3H12 CONECT N 3 O4 C HN CONECT C 3 N O C0 CONECT O 1 C CONECT C0 4 C CA 1H0 2H0 CONECT CA 4 C4 C0 CB HA CONECT CB 4 CA C1 1HB 2HB CONECT C1 4 C2 CB C3 H1 CONECT C3 4 C1 1H3 2H3 3H3 CONECT O1 1 C4 CONECT C7 4 C6 1H7 2H7 3H7 CONECT N2 3 C10 C11 HN2 CONECT C13 3 N3 C11 O3 CONECT O3 1 C13 CONECT C14 4 N3 C15 1H14 2H14 CONECT C15 4 C14 N4 1H15 2H15 CONECT N4 3 C15 1HN4 2HN4 CONECT HN1 1 N1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT HN3 1 N3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT HN 1 N CONECT 1H0 1 C0 CONECT 2H0 1 C0 CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT H1 1 C1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT HN2 1 N2 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 END HET INN 66 HETNAM INN 3,N(D,L-[2-(HYDROXYAMINO-CARBONYL)METHYL]-4-METHYL HETNAM 2 INN PENTANOYL)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 1H7 2H7 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 1H13 2H13 CONECT N14 3 C13 C15 C16 CONECT C15 4 N14 C18 1H15 2H15 CONECT C16 4 N14 C17 1H16 2H16 CONECT C17 3 C16 C18 O42 CONECT C18 4 C15 C17 N23 H18 CONECT C19 4 C12 C20 1H19 2H19 CONECT C20 4 C19 C21 C22 H20 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C22 4 C20 1H22 2H22 3H22 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 1H27 2H27 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 1H29 2H29 3H29 CONECT C30 4 C28 1H30 2H30 3H30 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 1H35 2H35 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT HN1 1 N11 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT HN2 1 N23 CONECT H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT HN3 1 N31 CONECT 1H35 1 C35 CONECT 2H35 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]- HETNAM 2 INP 1[(2S)-2-[[[4-(PYRIDINYLMETHOXY)CARBONYL]AMINO]-4- HETNAM 3 INP METHYLPENT/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 1H03 2H03 CONECT C04 3 S01 C05 S08 CONECT C05 3 C04 C06 1H05 CONECT C06 3 C05 C07 C09 CONECT C07 3 C06 S08 S12 CONECT S08 2 C04 C07 CONECT C09 3 C06 C10 1H09 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 1H15 2H15 CONECT C16 4 C17 N21 1H16 2H16 CONECT C17 4 C16 O18 1H17 2H17 CONECT O18 2 C17 C19 CONECT C19 4 O18 C20 1H19 2H19 CONECT C20 4 C19 N21 1H20 2H20 CONECT N21 3 C15 C16 C20 CONECT C22 3 C23 C27 1H22 CONECT C23 3 N11 C22 C24 CONECT C24 3 C23 C25 1H24 CONECT C25 3 C24 C26 1H25 CONECT C26 3 C25 C27 1H26 CONECT C27 3 C22 C26 O28 CONECT O28 2 C27 1H28 CONECT O29 1 S01 CONECT 1H26 1 C26 CONECT 1H25 1 C25 CONECT 1H24 1 C24 CONECT 1H22 1 C22 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H09 1 C09 CONECT 1H05 1 C05 CONECT 1H28 1 O28 CONECT 1H03 1 N03 CONECT 2H03 1 N03 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- HETNAM 2 INQ THIENO[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 C20 C16 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 HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT H7 1 N7 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'- HETNAM 2 INR SULFONIC 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 1H2 2H2 CONECT O1 2 C2 HO1 CONECT C3 4 C1 C4 1H3 2H3 CONECT C4 3 C3 C9 C5 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 CG2 CG1 H12 CONECT CG1 4 C12 1HG1 2HG1 3HG1 CONECT CG2 4 C12 1HG2 2HG2 3HG2 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 1H20 2H20 3H20 CONECT N4 3 C18 C31 HN4 CONECT C31 3 N4 O9 O8 CONECT O8 1 C31 CONECT O9 2 C31 CA CONECT CA 4 O9 C 1HA 2HA 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT HO1 1 O1 CONECT 1H3 1 C3 CONECT 2H3 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 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 3HG1 1 CG1 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 1 CG2 CONECT HN2 1 N2 CONECT H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT HN4 1 N4 CONECT 1HA 1 CA CONECT 2HA 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- HETNAM 2 INT 1-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 1HG3 2HG3 CONECT CG4 4 CG2 CG3 1HG4 2HG4 CONECT CD1 4 CA4 CD2 1HD1 2HD1 CONECT CD2 4 CD1 CD3 1HD2 2HD2 CONECT CD3 4 CD2 CD4 1HD3 2HD3 CONECT CD4 4 CD3 CD5 1HD4 2HD4 CONECT CD5 4 CD4 CD6 1HD5 2HD5 CONECT CD6 4 CA5 CD5 1HD6 2HD6 CONECT N 3 CB5 S HN CONECT S 4 N CE1 O1 O2 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 1HG3 1 CG3 CONECT 2HG3 1 CG3 CONECT 1HG4 1 CG4 CONECT 2HG4 1 CG4 CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 1HD3 1 CD3 CONECT 2HD3 1 CD3 CONECT 1HD4 1 CD4 CONECT 2HD4 1 CD4 CONECT 1HD5 1 CD5 CONECT 2HD5 1 CD5 CONECT 1HD6 1 CD6 CONECT 2HD6 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- HETNAM 2 INU CYCLOOCTA[B]PYRAN-3-YL)METHYL)PHENYLBENZENSULFONAMIDE FORMUL INU C27 H29 N1 O5 S1 RESIDUE INV 34 CONECT C01 3 C02 C06 1H01 CONECT C02 3 C01 C03 1H02 CONECT C03 3 C02 C04 S11 CONECT C04 3 C03 C05 1H04 CONECT C05 3 C04 C06 1H05 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 1H09 CONECT C10 4 N09 C15 1H10 2H10 CONECT S11 4 C03 NP2 O13 O14 CONECT NP2 3 S11 1HP2 2HP2 CONECT O13 1 S11 CONECT O14 1 S11 CONECT C15 3 C10 C16 C20 CONECT C16 3 C15 C17 1H16 CONECT C17 3 C16 C18 1H17 CONECT C18 3 C17 C19 F21 CONECT C19 3 C18 C20 1H19 CONECT C20 3 C15 C19 1H20 CONECT F21 1 C18 CONECT 1H17 1 C17 CONECT 1H16 1 C16 CONECT 1H20 1 C20 CONECT 1H19 1 C19 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H09 1 N09 CONECT 1H05 1 C05 CONECT 1H04 1 C04 CONECT 1H02 1 C02 CONECT 1H01 1 C01 CONECT 1HP2 1 NP2 CONECT 2HP2 1 NP2 END HET INV 34 HETNAM INV 4-(AMINOSULFONYL)-N-[(4-FLUOROPHENYL)METHYL]-BENZAMIDE FORMUL INV C14 H13 N2 O3 F1 S1 RESIDUE INW 34 CONECT C01 3 C02 C06 1H01 CONECT C02 3 C01 C03 1H02 CONECT C03 3 C02 C04 S11 CONECT C04 3 C03 C05 1H04 CONECT C05 3 C04 C06 1H05 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 1H09 CONECT C10 4 N09 C15 1H10 2H10 CONECT S11 4 C03 NP2 O13 O14 CONECT NP2 3 S11 1HP2 2HP2 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 1H17 CONECT C18 3 C17 C19 F21 CONECT C19 3 C18 C20 1H19 CONECT C20 3 C15 C19 1H20 CONECT F21 1 C18 CONECT F22 1 C16 CONECT 1H17 1 C17 CONECT 1H20 1 C20 CONECT 1H19 1 C19 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H09 1 N09 CONECT 1H05 1 C05 CONECT 1H04 1 C04 CONECT 1H02 1 C02 CONECT 1H01 1 C01 CONECT 1HP2 1 NP2 CONECT 2HP2 1 NP2 END HET INW 34 HETNAM INW 4-(AMINOSULFONYL)-N-[(2,4-DIFLUOROPHENYL)METHYL]- HETNAM 2 INW BENZAMIDE FORMUL INW C14 H12 N2 O3 F2 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 1HC7 2HC7 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 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 1H19 2H19 3H19 CONECT O20 1 C12 CONECT C21 4 C12 N22 C30 HC21 CONECT N22 3 C21 C37 HN22 CONECT C23 4 O9 C24 1H23 2H23 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 1H30 2H30 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 1H38 2H38 CONECT C39 4 C38 C40 1H39 2H39 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 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT HC8 1 C8 CONECT HN10 1 N10 CONECT HN13 1 N13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT HC21 1 C21 CONECT HN22 1 N22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT HO26 1 O26 CONECT HO28 1 O28 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT HC32 1 C32 CONECT HC33 1 C33 CONECT HC34 1 C34 CONECT HC35 1 C35 CONECT HC36 1 C36 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT HO41 1 O41 END HET INX 80 HETNAM INX 2-(CARBOXYMETHOXY)-5-[(2S)-2-({(2S)-2-[(3- HETNAM 2 INX CARBOXYPROPANOYL)AMINO] -3-PHENYLPROPANOYL}AMINO)-3- HETNAM 3 INX OXO-3-(PENTYLAMINO)PROPYL]BENZOIC ACID FORMUL INX C30 H37 N3 O10 RESIDUE INY 38 CONECT CL1 1 C1 CONECT C1 3CL1 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 1H6 2H6 3H6 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 1H17 2H17 CONECT C12 4 C9B 1H12 2H12 3H12 CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H3A 1 C3A CONECT H2A 1 C2A CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT H99 1 N1 CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H9B 1 C9B CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 END HET INY 38 HETNAM INY CARPROPAMIDE FORMUL INY C15 H18 N1 O1 CL3 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 1H11 2H11 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 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 1H26 2H26 3H26 CONECT O27 1 C19 CONECT N28 3 C19 C29 HN28 CONECT C29 4 N28 C30 C31 HC29 CONECT C30 4 C29 C34 1H30 2H30 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 1H11 1 C11 CONECT 2H11 1 C11 CONECT HC12 1 C12 CONECT HO15 1 O15 CONECT HN17 1 N17 CONECT HN20 1 N20 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT HN28 1 N28 CONECT HC29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 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} HETNAM 2 INZ CARBONYL)AMINO]-3-OXO-3-(PENTYLAMINO)PROPYL]PHENOXY} HETNAM 3 INZ MALONIC ACID FORMUL INZ C27 H33 N3 O9 RESIDUE IOA 34 CONECT C01 3 C02 C06 1H01 CONECT C02 3 C01 C03 1H02 CONECT C03 3 C02 C04 S11 CONECT C04 3 C03 C05 1H04 CONECT C05 3 C04 C06 1H05 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 1H09 CONECT C10 4 N09 C15 1H10 2H10 CONECT S11 4 C03 NP2 O13 O14 CONECT NP2 3 S11 1HP2 2HP2 CONECT O13 1 S11 CONECT O14 1 S11 CONECT C15 3 C10 C16 C20 CONECT C16 3 C15 C17 1H16 CONECT C17 3 C16 C18 F22 CONECT C18 3 C17 C19 1H18 CONECT C19 3 C18 C20 1H19 CONECT C20 3 C15 C19 F21 CONECT F21 1 C20 CONECT F22 1 C17 CONECT 1H18 1 C18 CONECT 1H16 1 C16 CONECT 1H19 1 C19 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H09 1 N09 CONECT 1H05 1 C05 CONECT 1H04 1 C04 CONECT 1H02 1 C02 CONECT 1H01 1 C01 CONECT 1HP2 1 NP2 CONECT 2HP2 1 NP2 END HET IOA 34 HETNAM IOA 4-(AMINOSULFONYL)-N-[(2,5-DIFLUOROPHENYL)METHYL]- HETNAM 2 IOA BENZAMIDE FORMUL IOA C14 H12 N2 O3 F2 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 2HB 1HB CONECT HD2 1 CD2 CONECT HD1 1 CD1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H 1 O CONECT 2HB 1 CB CONECT 1HB 1 CB END HET IOB 16 HETNAM IOB 3-IODO-BENZYL ALCOHOL FORMUL IOB C7 H7 O1 I1 RESIDUE IOC 34 CONECT C01 3 C02 C06 1H01 CONECT C02 3 C01 C03 1H02 CONECT C03 3 C02 C04 S11 CONECT C04 3 C03 C05 1H04 CONECT C05 3 C04 C06 1H05 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 1H09 CONECT C10 4 N09 C15 1H10 2H10 CONECT S11 4 C03 NP2 O13 O14 CONECT NP2 3 S11 1HP2 2HP2 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 1H19 CONECT C20 3 C15 C19 1H20 CONECT F21 1 C18 CONECT F22 1 C16 CONECT F23 1 C17 CONECT 1H20 1 C20 CONECT 1H19 1 C19 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H09 1 N09 CONECT 1H05 1 C05 CONECT 1H04 1 C04 CONECT 1H02 1 C02 CONECT 1H01 1 C01 CONECT 1HP2 1 NP2 CONECT 2HP2 1 NP2 END HET IOC 34 HETNAM IOC 4-(AMINOSULFONYL)-N-[(2,3,4-TRIFLUOROPHENYL)METHYL]- HETNAM 2 IOC BENZAMIDE FORMUL IOC C14 H11 N2 O3 F3 S1 RESIDUE IOD 1 CONECT I 0 END HET IOD 1 HETNAM IOD IODIDE ION FORMUL IOD I1 1- RESIDUE IOE 34 CONECT C01 3 C02 C06 1H01 CONECT C02 3 C01 C03 1H02 CONECT C03 3 C02 C04 S11 CONECT C04 3 C03 C05 1H04 CONECT C05 3 C04 C06 1H05 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 1H09 CONECT C10 4 N09 C15 1H10 2H10 CONECT S11 4 C03 NP2 O13 O14 CONECT NP2 3 S11 1HP2 2HP2 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 1H17 CONECT C18 3 C17 C19 F22 CONECT C19 3 C18 C20 1H19 CONECT C20 3 C15 C19 F21 CONECT F21 1 C20 CONECT F22 1 C18 CONECT F23 1 C16 CONECT 1H17 1 C17 CONECT 1H19 1 C19 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H09 1 N09 CONECT 1H05 1 C05 CONECT 1H04 1 C04 CONECT 1H02 1 C02 CONECT 1H01 1 C01 CONECT 1HP2 1 NP2 CONECT 2HP2 1 NP2 END HET IOE 34 HETNAM IOE 4-(AMINOSULFONYL)-N-[(2,4,6-TRIFLUOROPHENYL)METHYL]- HETNAM 2 IOE BENZAMIDE FORMUL IOE C14 H11 N2 O3 F3 S1 RESIDUE IOF 34 CONECT C01 3 C02 C06 1H01 CONECT C02 3 C01 C03 1H02 CONECT C03 3 C02 C04 S11 CONECT C04 3 C03 C05 1H04 CONECT C05 3 C04 C06 1H05 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 1H09 CONECT C10 4 N09 C15 1H10 2H10 CONECT S11 4 C03 NP2 O13 O14 CONECT NP2 3 S11 1HP2 2HP2 CONECT O13 1 S11 CONECT O14 1 S11 CONECT C15 3 C10 C16 C20 CONECT C16 3 C15 C17 1H16 CONECT C17 3 C16 C18 F21 CONECT C18 3 C17 C19 F22 CONECT C19 3 C18 C20 F23 CONECT C20 3 C15 C19 1H20 CONECT F21 1 C17 CONECT F22 1 C18 CONECT F23 1 C19 CONECT 1H16 1 C16 CONECT 1H20 1 C20 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H09 1 N09 CONECT 1H05 1 C05 CONECT 1H04 1 C04 CONECT 1H02 1 C02 CONECT 1H01 1 C01 CONECT 1HP2 1 NP2 CONECT 2HP2 1 NP2 END HET IOF 34 HETNAM IOF 4-(AMINOSULFONYL)-N-[(3,4,5-TRIFLUOROPHENYL)METHYL]- HETNAM 2 IOF BENZAMIDE FORMUL IOF C14 H11 N2 O3 F3 S1 RESIDUE IOH 12 CONECT CA 4 CB1 CB2 O HA CONECT CB1 4 CA 1HB1 2HB1 3HB1 CONECT CB2 4 CA 1HB2 2HB2 3HB2 CONECT O 2 CA H CONECT HA 1 CA CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 3HB1 1 CB1 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 3HB2 1 CB2 CONECT H 1 O END HET IOH 12 HETNAM IOH 2-PROPANOL, ISOPROPANOL FORMUL IOH C3 H8 O1 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 H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HO4 1 O4 END HET IOL 13 HETNAM IOL 4-IODOPHENOL FORMUL IOL C6 H5 O1 I1 RESIDUE IOM 20 CONECT NA 3 CA 1HNA 2HNA CONECT CA 4 NA NB NC HCA CONECT NB 3 CA 1HNB 2HNB CONECT NC 3 CA CB CC CONECT CB 4 NC 1HCB 2HCB 3HCB CONECT CC 4 NC CD 1HCC 2HCC CONECT CD 3 CC O1 O2 CONECT O1 1 CD CONECT O2 2 CD HO2 CONECT HO2 1 O2 CONECT HCA 1 CA CONECT 1HCC 1 CC CONECT 2HCC 1 CC CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT 3HCB 1 CB CONECT 1HNB 1 NB CONECT 2HNB 1 NB CONECT 1HNA 1 NA CONECT 2HNA 1 NA 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 1H1 2H1 CONECT C2 4 C1 C3 C8 C9 CONECT C3 4 C2 C4 C5 H3 CONECT C4 4 C3 1H4 2H4 3H4 CONECT C5 4 C3 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 3 C2 C7 C10 CONECT C9 4 C2 1H9 2H9 3H9 CONECT C10 3 C8 C11 H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C1 C11 C13 1H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 3 C13 1H15 2H15 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 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 C2' O1 O2 CONECT O1 1 C1' CONECT O2 2 C1' HO2 CONECT C2' 4 C1' C3' 1H2' 2H2' CONECT C3' 4 C2' C3 1H3' 2H3' 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 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 1H3' 1 C3' CONECT 2H3' 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* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* O3* C2* H3* CONECT O3* 2 C3* 3HO* CONECT C2* 4 C3* O2* C1* H2* CONECT O2* 2 C2* 2HO* 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 1H6 2H6 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 1HCX 2HCX 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 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG NE 1HD 2HD CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ 1HH1 CONECT NH2 3 CZ 1HH2 2HH2 CONECT C 3 CA O OX3 CONECT O 1 C CONECT OX3 2 C HX3 CONECT 1HH2 1 NH2 CONECT 2HH2 1 NH2 CONECT 1HH1 1 NH1 CONECT HE 1 NE CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HX3 1 OX3 CONECT HA 1 CA CONECT HNX 1 NX CONECT 1HCX 1 CX CONECT 2HCX 1 CX CONECT HO2 1 O2A CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT 2HO* 1 O2* CONECT 3HO* 1 O3* CONECT H8 1 C8 CONECT 1H6 1 N6 CONECT 2H6 1 N6 CONECT H2 1 C2 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 CB CD2 CD1 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 I1 CONECT I1 1 CZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT CB 4 CG CA 1HB 2HB CONECT N 3 CA 1HN 2HN CONECT C 3 O OXT CA CONECT O 2 C HO CONECT OXT 1 C CONECT CA 4 CB N C HA CONECT HO 1 O CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HE1 1 CE1 CONECT HD1 1 CD1 END HET IOY 23 HETSYN IOY 4-IODOPHENYLALANINE HETNAM IOY P-IODO-D-PHENYLALANINE FORMUL IOY C9 H10 N1 O2 I1 RESIDUE IP1 45 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 N14 H2 CONECT C3 4 C2 C4 2H3 1H3 CONECT C4 4 C3 C7 2H4 1H4 CONECT C7 4 C4 C10 2H7 1H7 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 2H14 1H14 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 3H33 2H33 1H33 CONECT C37 4 C32 3H37 2H37 1H37 CONECT O42 2 C31 H42 CONECT O43 1 C31 CONECT H2 1 C2 CONECT 2H3 1 C3 CONECT 1H3 1 C3 CONECT 2H4 1 C4 CONECT 1H4 1 C4 CONECT 2H7 1 C7 CONECT 1H7 1 C7 CONECT H11 1 N11 CONECT H12 1 C12 CONECT 2H14 1 N14 CONECT 1H14 1 N14 CONECT H16 1 C16 CONECT H19 1 O19 CONECT H30 1 C30 CONECT 3H33 1 C33 CONECT 2H33 1 C33 CONECT 1H33 1 C33 CONECT 3H37 1 C37 CONECT 2H37 1 C37 CONECT 1H37 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 2HO4 CONECT O43 2 P4 3HO4 CONECT P5 4 O5 O51 O52 O53 CONECT O51 1 P5 CONECT O52 2 P5 2HO5 CONECT O53 2 P5 3HO5 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 2HO4 1 O42 CONECT 3HO4 1 O43 CONECT 2HO5 1 O52 CONECT 3HO5 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 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 C5 H3 CONECT C4 4 C3 1H4 2H4 3H4 CONECT C5 4 C3 1H5 2H5 3H5 CONECT O1 2 C1 HO1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 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 C3 O2 CONECT O2 1 C2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 N1 C4 CM2 CM3 CONECT CM1 4 N1 1HM1 2HM1 3HM1 CONECT CM2 4 C5 1HM2 2HM2 3HM2 CONECT CM3 4 C5 1HM3 2HM3 3HM3 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1HM1 1 CM1 CONECT 2HM1 1 CM1 CONECT 3HM1 1 CM1 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT 1HM3 1 CM3 CONECT 2HM3 1 CM3 CONECT 3HM3 1 CM3 END HET IP4 22 HETNAM IP4 1-METHYL-2-OXY-5,5-DIMETHYL PYRROLIDINE FORMUL IP4 C7 H13 N1 O1 RESIDUE IPA 12 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 1H3 2H3 3H3 CONECT O2 2 C2 HO2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT HO2 1 O2 END HET IPA 12 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 3H7 2H7 1H7 CONECT O 2 C3 H CONECT C9 4 C8 3H9 2H9 1H9 CONECT C10 4 C8 3H10 2H10 1H10 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H8 1 C8 CONECT 3H7 1 C7 CONECT 2H7 1 C7 CONECT 1H7 1 C7 CONECT H 1 O CONECT 3H9 1 C9 CONECT 2H9 1 C9 CONECT 1H9 1 C9 CONECT 3H10 1 C10 CONECT 2H10 1 C10 CONECT 1H10 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 1H3 2H3 3H3 CONECT C4 4 C2 1H4 2H4 3H4 CONECT C5 3 N1 O6 C7 CONECT O6 1 C5 CONECT C7 3 C5 C12 C8 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 1H13 2H13 3H13 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 C27 C23 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 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT H12 1 C12 CONECT H11 1 C11 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H18 1 C18 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H20 1 O20 END HET IPC 48 HETNAM IPC 3-[ISOPROPYL(4-METHYLBENZOYL)AMINO]-5-PHENYLTHIOPHENE- HETNAM 2 IPC 2-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 1H1 2H1 C2 CONECT O1 2 C1 PA CONECT C2 4 C1 1H2 2H2 C3 CONECT C3 3 C2 C4 C5 CONECT C4 3 C3 1H4 2H4 CONECT C5 4 C3 1H5 2H5 3H5 CONECT PA 4 O1 O3A O1A O2A 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 H1B 1 O1B CONECT H3B 1 O3B CONECT H2A 1 O2A CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 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 N1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 1H2 2H2 3H2 CONECT N1 3 C1 C3 HN1 CONECT C3 4 N1 C13 H3 C4 CONECT C4 4 C3 1H4 2H4 C5 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 H6 N2 CONECT N2 3 C6 HN2 C7 CONECT C7 3 N2 C12 C8 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 N3 O13 CONECT O13 1 C13 CONECT N3 3 C13 C14 HN3 CONECT C14 4 N3 C18 H14 C15 CONECT C15 4 C14 H15 C16 C17 CONECT C16 4 C15 1H16 2H16 3H16 CONECT C17 4 C15 1H17 2H17 3H17 CONECT C18 3 C14 N4 O18 CONECT O18 1 C18 CONECT N4 3 C18 C19 HN4 CONECT C19 4 N4 C27 H19 C20 CONECT C20 4 C19 1H20 2H20 C21 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 H22 C23 CONECT C23 3 C22 H23 C24 CONECT C24 3 C23 H24 C25 CONECT C25 3 C24 H25 C26 CONECT C26 3 C21 C25 H26 CONECT C27 4 C19 O27 H1 C32 CONECT O27 2 C27 H27 CONECT N5 3 C28 C37 C31 CONECT C28 4 N5 C32 H28 C29 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 4 C29 C31 1H30 2H30 CONECT C31 4 N5 C30 1H31 2H31 CONECT C32 4 C27 C28 H32 O32 CONECT O32 2 C32 H2 CONECT N6 3 C33 HN6 C48 CONECT C33 4 N6 C37 H33 C34 CONECT C34 4 C33 H34 C35 C36 CONECT C35 4 C34 1H35 2H35 3H35 CONECT C36 4 C34 1H36 2H36 3H36 CONECT C37 3 N5 C33 O37 CONECT O37 1 C37 CONECT N7 3 C38 HN7 C49 CONECT C38 4 N7 C48 H38 C39 CONECT C39 4 C38 1H39 2H39 C40 CONECT C40 3 C39 C41 C43 CONECT C41 3 C40 H41 N8 CONECT N8 3 C41 HN8 C42 CONECT C42 3 N8 C47 C43 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 1H50 2H50 3H50 CONECT H27 1 O27 CONECT H1 1 C27 CONECT H32 1 C32 CONECT H2 1 O32 CONECT H28 1 C28 CONECT H33 1 C33 CONECT HN6 1 N6 CONECT H38 1 C38 CONECT HN7 1 N7 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT 3H50 1 C50 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT H41 1 C41 CONECT HN8 1 N8 CONECT H47 1 C47 CONECT H46 1 C46 CONECT H45 1 C45 CONECT H44 1 C44 CONECT H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT H19 1 C19 CONECT HN4 1 N4 CONECT H14 1 C14 CONECT HN3 1 N3 CONECT H3 1 C3 CONECT HN1 1 N1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 END HET IPF 130 HETNAM IPF N-ACETYLTRYPTOPHYL-N~1~-{3-[1-(N- HETNAM 2 IPF ACETYLTRYPTOPHYLVALYL)PYRROLIDIN-2-YL]-1-BENZYL-2,3- HETNAM 3 IPF DIHYDROXYPROPYL}VALINAMIDE FORMUL IPF C50 H64 N8 O8 RESIDUE IPG 19 CONECT N 3 CA CN H CONECT CA 4 N C 1HA 2HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CN 4 N HCN CG1 CG2 CONECT CG1 4 CN 1HG1 2HG1 3HG1 CONECT CG2 4 CN 1HG2 2HG2 3HG2 CONECT OXT 2 C HXT CONECT H 1 N CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT HCN 1 CN CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 3HG1 1 CG1 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 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 1H1' 2H1' CONECT C2' 4 C1' C3' 1H2' 2H2' CONECT C3' 4 C3 C2' 1H3' 2H3' CONECT P 4 O1P O2P O3P O4P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP 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 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 2HOP 1 O2P CONECT 3HOP 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 1H6 2H6 3H6 CONECT C7 4 C5 1H7 2H7 3H7 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 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 1H8' 2H8' CONECT C7' 3 C8' N4' O7' CONECT O7' 1 C7' CONECT C5' 4 N4' C' 1H5' 2H5' 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' 1H3' 2H3' CONECT C2' 4 C3' N1' 1H2' 2H2' CONECT N1' 4 C2' 1H1' 2H1' 3H1' CONECT N1 3 C8' C2 C6 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT C5 3 C6 C4 I5 CONECT I5 1 C5 CONECT 1H1' 1 N1' CONECT 2H1' 1 N1' CONECT 3H1' 1 N1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 'HO2 1 O2' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 1H8' 1 C8' CONECT 2H8' 1 C8' CONECT H6 1 C6 CONECT HN3 1 N3 END HET IPN 34 HETNAM IPN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-5-IODOURACIL FORMUL IPN C10 H14 N4 O5 I1 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 C5 I4 CONECT I4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 4 C1 C2' 1H1' 2H1' CONECT C2' 4 C1' C3' N2' H2' CONECT N2' 3 C2' 1HN2 2HN2 CONECT C3' 3 C2' N4' O3' 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 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT H2' 1 C2' CONECT 1HN2 1 N2' CONECT 2HN2 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 N2 O2 I1 RESIDUE IPP 26 CONECT P 4 C O1P O2P H CONECT O1P 2 P 1HOP CONECT O2P 1 P CONECT C 4 P N 1H 2H CONECT N 3 C C1 HN CONECT C1 3 N C2 O1 CONECT O1 1 C1 CONECT C2 4 C1 C1' 1H2 2H2 CONECT C1' 3 C2 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' I CONECT I 1 C4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT H 1 P CONECT 1HOP 1 O1P CONECT 1H 1 C CONECT 2H 1 C CONECT HN 1 N CONECT 1H2 1 C2 CONECT 2H2 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 N1 O3 I1 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 1HC5 2HC5 CONECT C4 4 C5 C2 1HC4 2HC4 CONECT C2 4 C4 C1 C3 HC2 CONECT C1 4 C2 1HC1 2HC1 3HC1 CONECT C3 4 C2 1HC3 2HC3 3HC3 CONECT H14 1 O14 CONECT H12 1 O12 CONECT HO8 1 O8 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT HC2 1 C2 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 3HC1 1 C1 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 3HC3 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 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 1H6 2H6 CONECT O6 2 C6 HO6 CONECT S1 2 C1 C1' CONECT C1' 4 S1 C2' C3' H1' CONECT C2' 4 C1' 1H2' 2H2' 3H2' CONECT C3' 4 C1' 1H3' 2H3' 3H3' 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 3H2' 1 C2' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 3H3' 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 1H1 2H1 3H1 CONECT C2 4 C1 C3 S H2 CONECT C3 4 C2 1H3 2H3 3H3 CONECT C 3 N2 S N1 CONECT S 2 C2 C CONECT N1 2 C HN1 CONECT N2 3 C 1HN2 2HN2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 END HET IPU 17 HETNAM IPU S-ISOPROPYL-ISOTHIOUREA FORMUL IPU C4 H10 N2 S1 RESIDUE IPY 89 CONECT C 3 N8 C2 C32 CONECT C1 3 C10 C6 H1 CONECT C2 3 C N H2 CONECT C3 4 N 1H3 2H3 3H3 CONECT C4 3 N C32 C5 CONECT C5 3 C4 O1 N1 CONECT C6 3 C1 N1 C8 CONECT C8 3 C6 N3 H8 CONECT C9 4 N3 1H9 2H9 3H9 CONECT C10 3 C1 N3 C11 CONECT C11 3 C10 O2 N4 CONECT C12 3 N4 C13 C14 CONECT C13 3 C12 C16 H13 CONECT C14 3 C12 N5 H14 CONECT C15 4 N5 1H15 2H15 3H15 CONECT C16 3 C13 N5 C23 CONECT C18 4 N6 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 N7 1H20 2H20 CONECT C21 4 N7 1H21 2H21 3H21 CONECT C22 4 N7 1H22 2H22 3H22 CONECT C23 3 C16 O3 N11 CONECT C24 3 O4 C25 N8 CONECT C25 3 C24 N9 N10 CONECT C26 3 N10 C27 H26 CONECT C27 3 C26 N9 H27 CONECT C28 4 N9 1H28 2H28 3H28 CONECT C29 4 N11 C30 1H29 2H29 CONECT C30 4 C29 C31 1H30 2H30 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 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT H26 1 C26 CONECT H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 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- HETSYN 2 IPY DIMETHYLAMINO PROPYLAMIDE HETNAM IPY IMIDAZOLE-PYRROLE POLYAMIDE FORMUL IPY C31 H42 N11 O5 1+ RESIDUE IPZ 23 CONECT C9 4 C8 1H9 2H9 3H9 CONECT C8 4 C9 C2 H8 C10 CONECT C10 4 C8 1H10 2H10 3H10 CONECT C2 3 C8 N1 C3 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 H5 N4 CONECT N4 2 C5 C3 CONECT C3 3 C2 N4 O7 CONECT O7 2 C3 C11 CONECT C11 4 O7 1H11 2H11 3H11 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 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 1H18 2H18 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 1H18 1 C18 CONECT 2H18 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)- HETNAM 2 IQA ACETIC 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 N1' O1 O2 CONECT O1 1 S CONECT O2 1 S CONECT N1' 3 S C2' HN1 CONECT C2' 4 N1' C3' 1H2' 2H2' CONECT C3' 4 C2' N4' 1H3' 2H3' CONECT N4' 3 C3' C5' HN4 CONECT C5' 4 N4' C6' 1H5' 2H5' CONECT C6' 3 C5' C7' H6' CONECT C7' 3 C6' C1* H7' CONECT C1* 3 C7' C2* C6* CONECT C2* 3 C1* C3* H2* CONECT C3* 3 C2* C4* H3* CONECT C4* 3 C3* C5* BR4* CONECT BR4* 1 C4* 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 H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN1 1 N1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT HN4 1 N4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H5* 1 C5* CONECT H6* 1 C6* END HET IQB 47 HETSYN IQB H-89 HETNAM IQB N-[2-(4-BROMOCINNAMYLAMINO)ETHYL]-5-ISOQUINOLINE HETNAM 2 IQB SULFONAMIDE FORMUL IQB C20 H20 N3 O2 BR1 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 N1' O1 O2 CONECT O1 1 S CONECT O2 1 S CONECT N1' 3 S C2' C6' CONECT C2' 4 N1' C3' CM2 H2' CONECT CM2 4 C2' 1HM2 2HM2 3HM2 CONECT C3' 4 C2' N4' 1H3' 2H3' CONECT N4' 3 C3' C5' HN4 CONECT C5' 4 N4' C6' 1H5' 2H5' CONECT C6' 4 N1' C5' 1H6' 2H6' 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 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT HN4 1 N4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 1H6' 1 C6' CONECT 2H6' 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 N1' O1 O2 CONECT O1 1 S CONECT O2 1 S CONECT N1' 3 S C2' HN1 CONECT C2' 4 N1' C3' 1H2' 2H2' CONECT C3' 4 C2' N4' 1H3' 2H3' CONECT N4' 3 C3' C5' HN4 CONECT C5' 4 N4' 1H5' 2H5' 3H5' 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 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT HN4 1 N4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 3H5' 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 IQZ 36 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 N7 C3 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 C10 C9 H8 CONECT C9 4 C3 C8 C13 H9 CONECT C10 4 C8 C16 N11 H10 CONECT N11 3 C10 C12 C19 CONECT C12 4 N11 C13 1H12 2H12 CONECT C13 3 C9 C12 O29 CONECT C16 4 C10 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 N11 C18 1H19 2H19 CONECT O29 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H10 1 C10 CONECT H8 1 C8 CONECT HN7 1 N7 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H9 1 C9 END HET IQZ 36 HETNAM IQZ (7AS,12AR,12BS)-1,2,3,4,7A,12,12A,12B- HETNAM 2 IQZ OCTAHYDROINDOLO[2,3-A]QUINOLIZIN-7(6H)-ONE FORMUL IQZ C15 H18 N2 O1 RESIDUE IR 1 CONECT IR 0 END HET IR 1 HETNAM IR IRIDIUM ION FORMUL IR IR1 4+ RESIDUE IR3 1 CONECT IR 0 END HET IR3 1 HETNAM IR3 IRIDIUM (III) ION FORMUL IR3 IR1 3+ RESIDUE IRI 25 CONECT IR 6 N1 N2 N3 N4 N5 N6 CONECT N1 4IR 1HN1 2HN1 3HN1 CONECT N2 4IR 1HN2 2HN2 3HN2 CONECT N3 4IR 1HN3 2HN3 3HN3 CONECT N4 4IR 1HN4 2HN4 3HN4 CONECT N5 4IR 1HN5 2HN5 3HN5 CONECT N6 4IR 1HN6 2HN6 3HN6 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 3HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 3HN2 1 N2 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT 3HN3 1 N3 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT 3HN4 1 N4 CONECT 1HN5 1 N5 CONECT 2HN5 1 N5 CONECT 3HN5 1 N5 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT 3HN6 1 N6 END HET IRI 25 HETNAM IRI IRIDIUM HEXAMMINE ION FORMUL IRI H18 N6 IR1 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* 1H5* 2H5* CONECT C4* 4 C5* N4* C3* H4* CONECT N4* 3 C4* C1* 4HN* CONECT C3* 4 C4* O3* C2* H3* CONECT O3* 2 C3* 3HO* CONECT C2* 4 C3* O2* C1* H2* CONECT O2* 2 C2* 2HO* CONECT C1* 4 N4* C2* C9 H1* CONECT C9 3 C1* C4 C8 CONECT C8 3 C9 N7 H8 CONECT N7 3 C8 C5 H7 CONECT C4 3 C9 C5 N3 CONECT O6 1 C6 CONECT C6 3 O6 C5 N1 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT 4HN* 1 N4* CONECT H3* 1 C3* CONECT 3HO* 1 O3* CONECT H2* 1 C2* CONECT 2HO* 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- HETNAM 2 IRP RIBITOL-5-PHOSPHATE FORMUL IRP C11 H15 N4 O7 P1 RESIDUE IS2 27 CONECT C1 3 C18 C6 C2 CONECT C2 3 C1 H2 C3 CONECT C3 3 C2 H3 C4 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 P14 O13 CONECT O13 1 C12 CONECT P14 4 C12 O15 O17 O16 CONECT O15 2 P14 H15 CONECT O16 2 P14 H16 CONECT O17 1 P14 CONECT C18 4 C1 C19 1H18 2H18 CONECT C19 4 C18 1H19 2H19 3H19 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H11 1 N11 CONECT H15 1 O15 CONECT H16 1 O16 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 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 1H4 2H4 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 1H4 1 C4 CONECT 2H4 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 O2 I1 S1 RESIDUE ISB 14 CONECT HCA 1 CA CONECT CA 4 HCA C CB1 CB2 CONECT C 3 CA O1 O2 CONECT O1 1 C CONECT O2 2 C HO2 CONECT CB1 4 CA 1HB1 2HB1 3HB1 CONECT CB2 4 CA 1HB2 2HB2 3HB2 CONECT HO2 1 O2 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 3HB1 1 CB1 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 3HB2 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' 1H3' 2H3' CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT HO2 1 O2 CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT H2' 1 O2' END HET ISC 26 HETSYN ISC ISOCHORISMIC ACID HETNAM ISC ISOCHORISMATE FORMUL ISC C10 H10 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 C8 O7 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 1H15 2H15 3H15 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 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT HO8 1 O18 END HET ISF 30 HETNAM ISF P-(2'-IODO-5'-THENOYL)HYDROTROPIC ACID FORMUL ISF C14 H11 O3 I1 S1 RESIDUE ISN 16 CONECT C1 3 C6 C2 C7 CONECT C2 3 C1 H2 C3 CONECT C3 3 C2 H3 C4 CONECT C4 3 C3 H4 C5 CONECT C5 3 C4 H5 C6 CONECT N1 3 C6 H1 C10 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 H1 1 N1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 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 1HN1 2HN1 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' 1H2' 2H2' 3H2' CONECT C3' 4 C1' 1H3' 2H3' 3H3' CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 3H2' 1 C2' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 3H3' 1 C3' END HET ISO 23 HETNAM ISO PARA-ISOPROPYLANILINE FORMUL ISO C9 H13 N1 RESIDUE ISP 17 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 C3 O1P H2 CONECT C3 4 C2 1H3 2H3 3H3 CONECT P 4 O1P O2P O3P O4P CONECT O1P 2 C2 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O4P 1 P CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 2HOP 1 O2P CONECT 3HOP 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 1H2 3H2 2H2 CONECT C5 4 C2 C8 1H5 2H5 CONECT C8 4 C5 C10 CA1 H8 CONECT C10 4 C8 1H10 2H10 3H10 CONECT CA1 4 C8 C16 N11 HA1 CONECT C16 4 CA1 O18 CA2 H16 CONECT O18 2 C16 H18 CONECT CA2 4 C16 C23 1HA2 2HA2 CONECT C23 3 CA2 O24 O25 CONECT O24 2 C23 H24 CONECT O25 1 C23 CONECT N11 3 CA1 1H1 2H1 CONECT 1H2 1 C2 CONECT 3H2 1 C2 CONECT 2H2 1 C2 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT HA1 1 CA1 CONECT H16 1 C16 CONECT H18 1 O18 CONECT 1HA2 1 CA2 CONECT 2HA2 1 CA2 CONECT H24 1 O24 CONECT 1H1 1 N11 CONECT 2H1 1 N11 END HET IST 29 HETNAM IST ISOSTATINE FORMUL IST C8 H17 N1 O3 RESIDUE ISU 14 CONECT C1 4 C2 1HC1 2HC1 3HC1 CONECT C2 4 C1 SE 1HC2 2HC2 CONECT SE 2 C2 C3 CONECT C3 3SE N1 N2 CONECT N1 3 C3 1HN1 2HN1 CONECT N2 2 C3 HN2 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 3HC1 1 C1 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 1HN1 1 N1 CONECT 2HN1 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 1H5C 2H5C 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 1H1C 2H1C 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 1H6C 2H6C CONECT C6A 4 C5A O6A 1H6A 2H6A CONECT O6A 2 C6A H6A CONECT O5A 2 C1A C5A CONECT H6 1 O6 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT H5 1 N5 CONECT H4 1 C4 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT H3 1 C3 CONECT H1A 1 C1A CONECT HA 1 O3 CONECT H2 1 C2 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 1H6A 1 C6A CONECT 2H6A 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 14 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 1 N2 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H3 1 C3 END HET ISZ 14 HETSYN ISZ ISONIAZID; TUBAZID; RIMITSID; ISONICOTINYLHYDRAZINE; HETSYN 2 ISZ LANIZID; NYDRAZID HETNAM ISZ 4-(DIAZENYLCARBONYL)PYRIDINE FORMUL ISZ C6 H4 N3 O1 RESIDUE ITM 21 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 O7 H2 CONECT O7 2 C2 MG CONECT C3 4 C2 C6 C4 H3 CONECT C4 4 C3 C5 1H4 2H4 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 H2 1 C2 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET ITM 21 HETNAM ITM ISOCITRIC ACID-MAGNESIUM COMPLEX FORMUL ITM C6 H7 O7 MG1 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- HETNAM 2 ITP PHOSPHONOOXY-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 1HB 2HB 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 1HB 1 CB CONECT 2HB 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 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG H2G CONECT O3G 2 PG H3G CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PG PB CONECT PA 4 O5* O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PB PA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* O2* 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 C4 C6 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 HO6 1 O6 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H2A 1 O2A CONECT H2B 1 O2B CONECT H2G 1 O2G CONECT H3G 1 O3G CONECT H3* 1 C3* CONECT H1 1 O3* CONECT H2* 1 C2* CONECT H3 1 O2* 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 1H1 2H1 3H1 CONECT C2 4 C1 S 1H2 2H2 CONECT S 2 C2 C3 CONECT C3 3 S N1 N2 CONECT N1 3 C3 1HN1 2HN1 CONECT N2 2 C3 HN2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1HN1 1 N1 CONECT 2HN1 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 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 2HO* 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 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H2* 1 C2* CONECT 2HO* 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 N2 O9 I1 P1 RESIDUE IU5 68 CONECT C1 4 C10 C2 1HC1 2HC1 CONECT C10 4 C1 C19 C5 C9 CONECT C11 4 C12 C9 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C13 C15 C8 1H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C13 C16 C20 1H17 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C19 4 C10 1H19 2H19 3H19 CONECT O1A 2 C7 1HOA CONECT O1B 2 C3 1HOB CONECT C2 4 C1 C3 1HC2 2HC2 CONECT C20 4 C17 C21 C22 1H20 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C22 4 C20 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 3 C23 O4 O4A CONECT C3 4 O1B C2 C4 1HC3 CONECT C4 4 C3 C5 1HC4 2HC4 CONECT O4 1 C24 CONECT O4A 2 C24 4HOA CONECT C5 4 C10 C4 C6 1HC5 CONECT C6 4 C5 C7 1HC6 2HC6 CONECT C7 4 O1A C6 C8 1HC7 CONECT C8 4 C14 C7 C9 1HC8 CONECT C9 4 C10 C11 C8 1HC9 CONECT 1HOB 1 O1B CONECT 1HC3 1 C3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 1HC5 1 C5 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1HC7 1 C7 CONECT 1HOA 1 O1A CONECT 1HC9 1 C9 CONECT 1HC8 1 C8 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H14 1 C14 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H17 1 C17 CONECT 1H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 4HOA 1 O4A END HET IU5 68 HETNAM IU5 ISO-URSODEOXYCHOLIC ACID FORMUL IU5 C24 H40 O4 RESIDUE IU6 74 CONECT C1 4 C10 C2 1HC1 2HC1 CONECT C10 4 C1 C19 C5 C9 CONECT C11 4 C12 C9 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C13 C15 C8 1H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C13 C16 C20 1H17 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C19 4 C10 1H19 2H19 3H19 CONECT O1A 2 C7 1HOA CONECT O1B 2 C3 1HOB CONECT C2 4 C1 C3 1HC2 2HC2 CONECT C20 4 C17 C21 C22 1H20 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C22 4 C20 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 3 C23 O4 O4A CONECT C3 4 O1B C2 C4 1HC3 CONECT C4 4 C3 C5 1HC4 2HC4 CONECT O4 1 C24 CONECT O4A 2 C24 4HOA CONECT C5 4 C10 C4 C6 1HC5 CONECT C6 4 C5 C7 1HC6 C26 CONECT C26 4 C6 1H26 2H26 C25 CONECT C25 4 C26 1H25 2H25 3H25 CONECT C7 4 O1A C6 C8 1HC7 CONECT C8 4 C14 C7 C9 1HC8 CONECT C9 4 C10 C11 C8 1HC9 CONECT 1HOB 1 O1B CONECT 1HC3 1 C3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 1HC5 1 C5 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 1HC6 1 C6 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1HC7 1 C7 CONECT 1HOA 1 O1A CONECT 1HC9 1 C9 CONECT 1HC8 1 C8 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H14 1 C14 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H17 1 C17 CONECT 1H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 4HOA 1 O4A CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 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 N3 O2 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 C5 O4 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 H6 1 C6 CONECT H3 1 N3 END HET IUR 12 HETNAM IUR 5-IODOURACIL FORMUL IUR C4 H3 N2 O2 I1 RESIDUE IVA 17 CONECT CA 4 CB C 1HA 2HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB 1HG1 2HG1 3HG1 CONECT CG2 4 CB 1HG2 2HG2 3HG2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT HB 1 CB CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 3HG1 1 CG1 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 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 1H57 2H57 CONECT O56 2 C57 C53 CONECT C53 3 O56 O75 C52 CONECT O75 1 C53 CONECT C52 4 C53 C51 1H52 2H52 CONECT C51 4 C52 O72 C23 1H51 CONECT O72 2 C51 HO72 CONECT C23 4 C51 C58 N22 1H23 CONECT C58 4 C23 C60 1H58 2H58 CONECT N22 3 C23 C21 1H22 CONECT C21 3 N22 O19 C20 CONECT O19 1 C21 CONECT C20 4 C21 N19 C38 1H20 CONECT N19 3 C20 C18 1H19 CONECT C18 3 N19 O36 C17 CONECT O36 1 C18 CONECT C17 4 C18 N16 C25 1H17 CONECT N16 3 C17 C12 1H16 CONECT C12 3 N16 O15 C10 CONECT O15 1 C12 CONECT C10 4 C12 C2 1H10 2H10 CONECT C2 4 C10 C6 C1 1HC2 CONECT C6 4 C2 1HC6 2HC6 3HC6 CONECT C76 4 C57 1H76 2H76 3H76 CONECT C60 4 C58 C67 C63 1H60 CONECT C67 4 C60 1H67 2H67 3H67 CONECT C63 4 C60 1H63 2H63 3H63 CONECT C38 4 C20 C40 C44 1H38 CONECT C40 4 C38 1H40 2H40 3H40 CONECT C44 4 C38 1H44 2H44 3H44 CONECT C25 4 C17 C27 C31 1H25 CONECT C27 4 C25 1H27 2H27 3H27 CONECT C31 4 C25 1H31 2H31 3H31 CONECT C1 4 C2 1HC1 2HC1 3HC1 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 3HC6 1 C6 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 3HC1 1 C1 CONECT 1HC2 1 C2 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H16 1 N16 CONECT 1H17 1 C17 CONECT 1H25 1 C25 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H19 1 N19 CONECT 1H20 1 C20 CONECT 1H38 1 C38 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 1 C40 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT 1H22 1 N22 CONECT 1H23 1 C23 CONECT 1H58 1 C58 CONECT 2H58 1 C58 CONECT 1H60 1 C60 CONECT 1H67 1 C67 CONECT 2H67 1 C67 CONECT 3H67 1 C67 CONECT 1H63 1 C63 CONECT 2H63 1 C63 CONECT 3H63 1 C63 CONECT 1H51 1 C51 CONECT HO72 1 O72 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT 1H57 1 C57 CONECT 2H57 1 C57 CONECT 1H76 1 C76 CONECT 2H76 1 C76 CONECT 3H76 1 C76 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 HETNAM 3 IVS ACID 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 1H7 2H7 CONECT C8 4 C7 N8 C9 H8 CONECT N8 3 C8 1H8 2H8 CONECT C9 3 C8 O91 O92 CONECT O91 1 C9 CONECT O92 2 C9 OH92 CONECT H3 1 N3 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT 1H8 1 N8 CONECT 2H8 1 N8 CONECT OH92 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- HETNAM 2 IWD 1-YL)-PROPIONIC ACID FORMUL IWD C7 H8 N3 O4 I1 RESIDUE IX1 50 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C8 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C2 C15 O12 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 O13 O11 CONECT O11 1 C38 CONECT O13 2 C38 C39 CONECT C39 4 O13 1H39 2H39 3H39 CONECT O14 2 C36 H14 CONECT O3 2 C32 C40 CONECT C40 4 O3 C41 1H40 2H40 CONECT C41 3 C8 C40 H41 CONECT C9 4 C15 O4 1H9 2H9 CONECT O4 2 C9 HO4 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT H14 1 O14 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H33 1 C33 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT H41 1 C41 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H3 1 C3 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT HO4 1 O4 CONECT HO1 1 O1 END HET IX1 50 HETNAM IX1 5-(3-{3-[3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY] HETNAM 2 IX1 PROPENYL}PHENYL)-4-(HYDROXYMETHYL)ISOXAZOLE-3- HETNAM 3 IX1 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 H39 1 O39 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H16 1 N16 CONECT HN4 1 N4 CONECT HC5 1 C5 CONECT HC7 1 C7 CONECT HC9 1 C9 CONECT H11 1 C11 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 IYG 36 CONECT CAN 4 CN 1HAN 2HAN 3HAN 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 1OH CONECT I1 1 CE1 CONECT I2 1 CE2 CONECT C 3 CA O NT CONECT O 1 C CONECT NT 3 C CAT 1HT CONECT CAT 4 NT CT 1HAT 2HAT CONECT CT 3 CAT OT1 OT2 CONECT OT1 1 CT CONECT OT2 2 CT HXT CONECT 1OH 1 OH CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT H 1 N CONECT 1HAN 1 CAN CONECT 2HAN 1 CAN CONECT 3HAN 1 CAN CONECT 1HT 1 NT CONECT 1HAT 1 CAT CONECT 2HAT 1 CAT CONECT HXT 1 OT2 END HET IYG 36 HETNAM IYG N-ALPHA-ACETYL-3,5-DIIODOTYROSYLGLYCINE FORMUL IYG C13 H14 N2 O5 I2 RESIDUE IYR 24 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CC 1HB 2HB 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 HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 N1 O3 I1 RESIDUE IYT 43 CONECT CAN 4 CN 1HAN 2HAN 3HAN CONECT CN 3 CAN N ON CONECT ON 1 CN CONECT N 3 CN CA HN CONECT CA 4 N C HA CB CONECT CB 4 CA 1HB 2HB CG CONECT CG 3 CB CD2 CD1 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ I1 CONECT CD2 3 CG HD2 CE2 CONECT CE2 3 CD2 I2 CZ CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HOH CONECT I1 1 CE1 CONECT I2 1 CE2 CONECT C 3 CA NT O CONECT O 1 C CONECT NT 3 C CAT HNT CONECT CAT 4 NT CT HAT CBT CONECT CBT 4 CAT HBT OGT CGT CONECT OGT 2 CBT HGT CONECT CGT 4 CBT 1HGT 2HGT 3HGT CONECT CT 3 CAT OX1 OX2 CONECT OX1 2 CT HX1 CONECT OX2 1 CT CONECT HX1 1 OX1 CONECT HAT 1 CAT CONECT HNT 1 NT CONECT HA 1 CA CONECT HN 1 N CONECT 1HAN 1 CAN CONECT 2HAN 1 CAN CONECT 3HAN 1 CAN CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD2 1 CD2 CONECT HOH 1 OH CONECT HD1 1 CD1 CONECT HBT 1 CBT CONECT HGT 1 OGT CONECT 1HGT 1 CGT CONECT 2HGT 1 CGT CONECT 3HGT 1 CGT END HET IYT 43 HETSYN IYT THREONINE DERIVATIVE HETNAM IYT N-ALPHA-ACETYL-3,5-DIIODOTYROSYL-D-THREONINE FORMUL IYT C15 H18 N2 O6 I2 RESIDUE IYZ 41 CONECT CAJ 4 CAK CAV 1HAJ 2HAJ CONECT CAK 4 CAJ CAV 1HAK 2HAK CONECT CAV 4 CAJ CAK CAL HAV CONECT CAL 4 CAV NAO 1HAL 2HAL 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 1HAA 2HAA 3HAA CONECT OAB 1 CAP CONECT 1HAJ 1 CAJ CONECT 2HAJ 1 CAJ CONECT 1HAK 1 CAK CONECT 2HAK 1 CAK CONECT HAV 1 CAV CONECT 1HAL 1 CAL CONECT 2HAL 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 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 3HAA 1 CAA END HET IYZ 41 HETSYN IYZ IMIDAZOPYRIDAZIN 1 HETNAM IYZ 1-(3-{6-[(CYCLOPROPYLMETHYL)AMINO]IMIDAZO[1,2-B] HETNAM 2 IYZ PYRIDAZIN-3-YL}PHENYL)ETHANONE FORMUL IYZ C18 H18 N4 O1 RESIDUE IZA 39 CONECT O0 1 C11 CONECT C11 3 O0 C10 N2 CONECT N2 3 C11 HN2 C12 CONECT C12 3 N2 H12 C13 CONECT C13 3 C12 H13 C9 CONECT C9 3 C13 C1 C10 CONECT C1 3 C9 N0 C0 CONECT C10 3 C11 C9 C8 CONECT C8 3 C10 C7 C3 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 F1 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 1H17 2H17 3H17 CONECT C16 4 C14 1H16 2H16 3H16 CONECT C15 4 C14 1H15 2H15 3H15 CONECT HN2 1 N2 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN0 1 N0 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 END HET IZA 39 HETSYN IZA 2-(1,1-DIMETHYLETHYL)9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]- HETSYN 2 IZA IMIDAZ[4,5-F]ISOQUINOLIN-7-ONE HETNAM IZA 2-TERT-BUTYL-9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4, HETNAM 2 IZA 5-F]ISOQUINOLINE-7-ONE FORMUL IZA C18 H16 N3 O1 F1 RESIDUE IZB 67 CONECT C1 4 C2 S5 C11 H1 CONECT C2 4 C1 C3 1H2C 2H2C 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 1H21 2H21 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 1H18 2H18 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 1H27 2H27 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 1H20 2H20 3H20 CONECT H1 1 C1 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT H4 1 N4 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H22 1 C22 CONECT H45 1 N45 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H6 1 C6 CONECT H11 1 N11 CONECT H5 1 C5 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H7 1 C7 CONECT H10 1 C10 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT H9 1 C9 END HET IZB 67 HETNAM IZB N-[(1S)-1-(1H-BENZIMIDAZOL-2-YL)-2-{4-[(5S)-1,1- HETNAM 2 IZB DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL]PHENYL}ETHYL]-4- HETNAM 3 IZB METHYL-3,4-DIHYDRO-2H-1,4-BENZOXAZINE-7-SULFONAMIDE FORMUL IZB C27 H27 N5 O6 S2 RESIDUE IZC 15 CONECT O1 2 HO1 C7 CONECT O2 1 C7 CONECT N1 2 C2 C5 CONECT N3 2 C4 C2 CONECT C2 4 N1 N3 1H2 2H2 CONECT C4 3 N3 C6 C5 CONECT C5 3 N1 C4 H5 CONECT C6 4 C4 C7 1H6 2H6 CONECT C7 3 O1 O2 C6 CONECT HO1 1 O1 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H5 1 C5 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 1H2C 2H2C 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 1H21 2H21 CONECT C22 4 C21 C25 N45 H22 CONECT C25 3 C22 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 1H27 2H27 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 1H4C 2H4C 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 1H71 2H71 3H71 CONECT H1 1 C1 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT H4 1 N4 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H22 1 C22 CONECT 1H27 1 N27 CONECT 2H27 1 N27 CONECT H45 1 N45 CONECT H48 1 C48 CONECT H51 1 N51 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H6 1 C6 CONECT H33 1 C33 CONECT H34 1 C34 CONECT 1H71 1 C71 CONECT 2H71 1 C71 CONECT 3H71 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 1H2C 2H2C 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 1H21 2H21 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 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT H4 1 N4 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H22 1 C22 CONECT H45 1 N45 CONECT H19 1 C19 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HA 1 N13 END HET IZE 52 HETNAM IZE N-{(1S)-2-{4-[(5R)-1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5- HETNAM 2 IZE YL]PHENYL}-1-[5-(TRIFLUOROMETHYL)-1H-BENZIMIDAZOL-2- HETNAM 3 IZE YL]ETHYL}-2,2,2-TRIFLUOROACETAMIDE FORMUL IZE C21 H16 N4 O4 F6 S1 RESIDUE IZF 81 CONECT C1 4 C2 S5 C11 H1 CONECT C2 4 C1 C3 1H2C 2H2C 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 1H21 2H21 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 1H23 2H23 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 1H27 2H27 CONECT C18 4 C23 C27 1H18 2H18 CONECT O3 1 C25 CONECT CL1 1 C16 CONECT C4 4 C27 C5 1H4C 2H4C CONECT C5 4 C4 O5 1H5C 2H5C 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 1H39 2H39 3H39 CONECT O14 2 C36 H14 CONECT O5 2 C5 C32 CONECT H1 1 C1 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT H4 1 N4 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H22 1 C22 CONECT H45 1 N45 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H11 1 N11 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H9 1 C9 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H14 1 O14 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 END HET IZF 81 HETNAM IZF METHYL 2-{[5-({3-CHLORO-4-[(5S)-1,1-DIOXIDO-3- HETNAM 2 IZF OXOISOTHIAZOLIDIN-5-YL]-N-(PHENYLSULFONYL)-L- HETNAM 3 IZF PHENYLALANYL}AMINO)PENTYL]OXY}-6-HYDROXYBENZOATE FORMUL IZF C31 H34 N3 O10 CL1 S2 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 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 N22 1H21 2H21 CONECT N22 3 C21 C23 C27 CONECT C23 4 N22 C24 1H23 2H23 CONECT C24 4 C23 N25 1H24 2H24 CONECT N25 3 C24 C26 C28 CONECT C26 4 N25 C27 1H26 2H26 CONECT C27 4 N22 C26 1H27 2H27 CONECT C28 4 N25 C35 1H28 2H28 CONECT C35 4 C28 C36 1H35 2H35 CONECT C36 4 C35 N37 1H36 2H36 CONECT N37 3 C36 1H37 2H37 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 1H6 2H6 CONECT O6 2 C6 HO6 CONECT O5 2 C1 C5 CONECT S 2 C43 C46 CONECT C42 4 C41 C43 1H42 2H42 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 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H18 1 N18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 N37 CONECT 2H37 1 N37 CONECT H40 1 N40 CONECT 1H42 1 C42 CONECT 2H42 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- HETNAM 2 J12 THIOPHEN-2-YL-ACETYLAMINO)-5-(3,4,5-TRIHYDROXY-6- HETNAM 3 J12 HYDROXYMETHYL-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 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 N22 1H21 2H21 CONECT N22 3 C21 C23 C27 CONECT C23 4 N22 C24 1H23 2H23 CONECT C24 4 C23 N25 1H24 2H24 CONECT N25 3 C24 C28 C26 CONECT C28 4 N25 C35 1H28 2H28 CONECT C35 4 C28 C36 1H35 2H35 CONECT C36 4 C35 N37 1H36 2H36 CONECT N37 3 C36 1H37 2H37 CONECT C26 4 N25 C27 1H26 2H26 CONECT C27 4 N22 C26 1H27 2H27 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 1H6 2H6 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H18 1 N18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 N37 CONECT 2H37 1 N37 END HET J15 74 HETNAM J15 N-{3-[4-(3-AMINO-PROPYL)-PIPERAZIN-1-YL]-PROPYL}-3- HETNAM 2 J15 NITRO-5-(GALACTOPYRANOSYL)-ALPHA-BENZAMIDE FORMUL J15 C23 H37 N5 O9 RESIDUE J77 54 CONECT C1 4 C2 1H1 2H1 3H1 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 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 C12 H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 N6 C10 1H11 2H11 CONECT C12 4 C9 C13 1H12 2H12 CONECT C13 4 C12 O14 1H13 2H13 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 1H24 2H24 CONECT C25 4 C24 1H25 2H25 3H25 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 END HET J77 54 HETSYN J77 R77975 HETNAM J77 (METHYLPYRIDAZINE PIPERIDINE ETHYLOXYPHENYL) HETNAM 2 J77 ETHYLACETATE FORMUL J77 C21 H27 N3 O3 RESIDUE J78 57 CONECT C1 4 C2 1H1 2H1 3H1 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 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 C12 H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 N6 C10 1H11 2H11 CONECT C12 4 C9 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 O15 1H14 2H14 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 1H25 2H25 CONECT C26 4 C25 1H26 2H26 3H26 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 END HET J78 57 HETSYN J78 R78206 HETNAM J78 (METHYLPYRIDAZINE PIPERIDINE PROPYLOXYPHENYL) HETNAM 2 J78 ETHYLACETATE FORMUL J78 C22 H29 N3 O3 RESIDUE J80 60 CONECT C1 4 C2 1H1 2H1 3H1 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 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 C12 H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 N6 C10 1H11 2H11 CONECT C12 4 C9 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 O16 1H15 2H15 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 1H26 2H26 CONECT C27 4 C26 1H27 2H27 3H27 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 END HET J80 60 HETSYN J80 R80633 HETNAM J80 (METHYLPYRIDAZINE PIPERIDINE BUTYLOXYPHENYL) HETNAM 2 J80 ETHYLACETATE FORMUL J80 C23 H31 N3 O3 RESIDUE JAN 56 CONECT C1 4 N1 1H1 2H1 3H1 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 N3 C6 C12 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 H7 C8 CONECT C8 3 C7 H8 C9 CONECT C9 3 C8 CL1 C10 CONECT CL1 1 C9 CONECT C10 3 C9 H10 C11 CONECT C11 3 C6 C10 H11 CONECT N3 3 C5 1HN3 2HN3 CONECT C12 3 C5 C15 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C21 C17 CONECT C15 3 C12 H15 C16 CONECT C16 3 C15 H16 C17 CONECT C17 3 C14 C16 N4 CONECT N4 3 C17 C19 C18 CONECT C18 4 N4 1H18 2H18 3H18 CONECT C19 3 N4 O1 C20 CONECT O1 1 C19 CONECT C20 3 C19 H20 C21 CONECT C21 3 C14 C20 C22 CONECT C22 3 C21 C27 C23 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 CL2 CONECT CL2 1 C24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H23 1 C23 CONECT H13 1 C13 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H3 1 C3 CONECT H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 END HET JAN 56 HETSYN JAN R115777; TIPIFARNIB HETNAM JAN 6-[(S)-AMINO(4-CHLOROPHENYL)(1-METHYL-1H-IMIDAZOL-5- HETNAM 2 JAN YL)METHYL]-4-(3-CHLOROPHENYL)-1-METHYLQUINOLIN-2(1H)- HETNAM 3 JAN ONE FORMUL JAN C27 H22 N4 O1 CL2 RESIDUE JAS 123 CONECT O13 1 C40 CONECT C40 4 O13 N4 1H40 2H40 CONECT N4 3 C40 C35 C41 CONECT C41 4 N4 1H41 2H41 3H41 CONECT C35 3 N4 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 4 C34 C32 1H33 2H33 CONECT C32 4 C33 O12 C31 H32 CONECT O12 2 C32 C42 CONECT C42 4 O12 1H42 2H42 3H42 CONECT C31 4 C32 C39 C30 H31 CONECT C39 4 C31 1H39 2H39 3H39 CONECT C30 3 C31 O11 C29 CONECT O11 1 C30 CONECT C29 4 C30 C28 1H29 2H29 CONECT C28 4 C29 C27 1H28 2H28 CONECT C27 4 C28 C38 C26 H27 CONECT C38 4 C27 1H38 2H38 3H38 CONECT C26 4 C27 C25 O10 H26 CONECT O10 2 C26 C43 CONECT C43 4 O10 1H43 2H43 3H43 CONECT C25 4 C26 C24 1H25 2H25 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 1H2 2H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 1 C3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 O4 C6 H5 CONECT O4 2 C5 HO4 CONECT C6 4 C5 C7 1H6 2H6 CONECT C23 4 C24 C22 C37 H23 CONECT C37 4 C23 1H37 2H37 3H37 CONECT C22 4 C23 C21 1H22 2H22 CONECT C21 4 C22 C20 1H21 2H21 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 O8 N2 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 O7 N1 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 C8 O6 H9 CONECT O6 2 C9 C44 CONECT C44 4 O6 1H44 2H44 3H44 CONECT C8 4 C9 C7 C36 H8 CONECT C36 4 C8 1H36 2H36 3H36 CONECT C7 3 C6 C8 O5 CONECT O5 1 C7 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 CONECT H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT H31 1 C31 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H27 1 C27 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 1 C38 CONECT H26 1 C26 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H24 1 C24 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT HO4 1 O4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H8 1 C8 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT H9 1 C9 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H23 1 C23 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 3H43 1 C43 END HET JAS 123 HETNAM JAS JASPISAMIDE A FORMUL JAS C44 H62 N4 O13 RESIDUE JCB 32 CONECT C1 3 HB C3 C10 CONECT C3 3 C1 HC C5 CONECT C5 3 C3 H5 C7 CONECT C7 3 C5 H4 C9 CONECT C9 3 C7 C10 C15 CONECT C10 3 C1 C9 N11 CONECT N11 3 C10 S6 C13 CONECT C13 3 N11 C15 HA CONECT C15 3 C9 C13 H1 CONECT O21 1 S6 CONECT O24 1 S6 CONECT C25 4 H2 H10 H11 C28 CONECT C28 3 C25 C37 C29 CONECT S6 4 N11 O21 O24 C33 CONECT C29 3 C28 H29 C31 CONECT C31 3 C29 H13 C33 CONECT C33 3 S6 C31 C35 CONECT C35 3 C33 H3 C37 CONECT C37 3 C28 C35 H37 CONECT H1 1 C15 CONECT H2 1 C25 CONECT H3 1 C35 CONECT H4 1 C7 CONECT H5 1 C5 CONECT H10 1 C25 CONECT H11 1 C25 CONECT H13 1 C31 CONECT HA 1 C13 CONECT HB 1 C1 CONECT H29 1 C29 CONECT H37 1 C37 CONECT HC 1 C3 END HET JCB 32 HETNAM JCB N-(P-TOLUENESULFONYL)-INDOLE FORMUL JCB C15 H13 N1 O2 S1 RESIDUE JCL 30 CONECT N3 3 C4 C2 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 1H7C 2H7C 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 1H8C 2H8C CONECT C9 4 C8 C10 1H9C 2H9C CONECT C10 4 C9 O27 1H10 2H10 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 H1 1 N1 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT H3 1 N3 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 1H10 1 C10 CONECT 2H10 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- HETNAM 2 JCL YL) BUTYL PHOSPHATE FORMUL JCL C8 H12 N2 O6 CL1 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 1HC8 2HC8 3HC8 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 1H13 2H13 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 1H25 2H25 CONECT S26 2 C25 C27 CONECT C27 4 S26 C28 C29 C30 CONECT C28 4 C27 1H28 2H28 3H28 CONECT C29 4 C27 1H29 2H29 3H29 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 1H34 2H34 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 1H41 2H41 3H41 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 3HC8 1 C8 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 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 1H25 1 C25 CONECT 2H25 1 C25 CONECT H30 1 C30 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H33 1 N33 CONECT H21 1 O21 CONECT H11 1 N11 CONECT HO2 1 O2 END HET JE2 78 HETSYN JE2 JE-2147, AG1776, KNI-764 HETNAM JE2 (R)-N-(2-METHYLBENZYL)-3-[(2S,3S)-2-HYDROXY-3-(3- HETNAM 2 JE2 HYDROXY-2-METHYLBENZOYL)AMINO-4-PHENYLBUTANOYL]-5,5- HETNAM 3 JE2 DIMETHYL-1,3-THIAZOLIDINE-4-CARBOXAMIDE FORMUL JE2 C32 H37 N3 O5 S1 RESIDUE JEF 107 CONECT C38 4 O12 1H38 2H38 3H38 CONECT O12 2 C38 C37 CONECT C37 4 O12 C36 1H37 2H37 CONECT C36 4 C37 O11 1H36 2H36 CONECT O11 2 C36 C35 CONECT C35 4 O11 C33 1H35 2H35 CONECT C33 4 C35 C34 C32 H33 CONECT C34 4 C33 1H34 2H34 3H34 CONECT C32 4 C33 O10 1H32 2H32 CONECT O10 2 C32 C19 CONECT C19 4 O10 C40 C20 H19 CONECT C40 4 C19 1H40 2H40 3H40 CONECT C20 4 C19 O 1H20 2H20 CONECT O 2 C20 C CONECT C 4 O C18 C17 H CONECT C18 4 C 1H18 2H18 3H18 CONECT C17 4 C OH 1H17 2H17 CONECT OH 2 C17 C2 CONECT C2 4 OH C1 C3 H2 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C3 4 C2 O2 1H3 2H3 CONECT O2 2 C3 C5 CONECT C5 4 O2 C6 C4 H5 CONECT C6 4 C5 1H6 2H6 3H6 CONECT C4 4 C5 O3 1H4 2H4 CONECT O3 2 C4 C7 CONECT C7 4 O3 C9 C8 H7 CONECT C9 4 C7 1H9 2H9 3H9 CONECT C8 4 C7 O4 1H8 2H8 CONECT O4 2 C8 C11 CONECT C11 4 O4 C12 C10 H11 CONECT C12 4 C11 1H12 2H12 3H12 CONECT C10 4 C11 O5 1H10 2H10 CONECT O5 2 C10 C13 CONECT C13 4 O5 C15 C14 H13 CONECT C15 4 C13 1H15 2H15 3H15 CONECT C14 4 C13 O6 1H14 2H14 CONECT O6 2 C14 C16 CONECT C16 4 O6 C30 1H16 2H16 CONECT C30 4 C16 C31 N1 H30 CONECT C31 4 C30 1H31 2H31 3H31 CONECT N1 3 C30 1HN1 2HN1 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 1 C38 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H19 1 C19 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 1 C40 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H 1 C CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 END HET JEF 107 HETSYN JEF JEFFAMINE HETNAM JEF O-(O-(2-AMINOPROPYL)-O'-(2-METHOXYETHYL)POLYPROPYLENE HETNAM 2 JEF GLYCOL 500) FORMUL JEF C31 H65 N1 O10 RESIDUE JEN 41 CONECT C1 4 O2 1H1 2H1 3H1 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 1H10 2H10 CONECT C11 4 C10 N12 1H11 2H11 CONECT N12 3 C11 C13 C15 CONECT C13 4 N12 C14 1H13 2H13 CONECT C14 4 N9 C13 1H14 2H14 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 1H21 2H21 3H21 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 END HET JEN 41 HETNAM JEN 3-METHOXY-6-[4-(3-METHYLPHENYL)-1-PIPERAZINYL] HETNAM 2 JEN PYRIDAZINE FORMUL JEN C16 H20 N4 O1 RESIDUE JH0 159 CONECT O4 1 C CONECT C 3 O4 N C12 CONECT C12 4 C C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 1H26 2H26 3H26 CONECT N 3 C ON1 C1 CONECT ON1 2 N HN1 CONECT C1 4 N C2 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 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 1H37 2H37 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 1H9 2H9 3H9 CONECT C8 4 C7 C10 1H8 2H8 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 1H34 2H34 CONECT C33 4 C34 C32 1H33 2H33 CONECT C32 4 C33 C31 1H32 2H32 CONECT C31 4 C32 N3 1H31 2H31 CONECT N3 3 C36 C31 ON2 CONECT ON2 2 N3 SI70 CONECT SI70 4 ON2 C46 C47 C27 CONECT C27 4SI70 C28 C29 C30 CONECT C28 4 C27 1H28 2H28 3H28 CONECT C29 4 C27 1H29 2H29 3H29 CONECT C30 4 C27 1H30 2H30 3H30 CONECT C46 3SI70 C52 C51 CONECT C47 3SI70 C57 C53 CONECT C48 3 C52 C49 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 HN1 1 ON1 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT HN2 1 N2 CONECT H39 1 C39 CONECT 1H37 1 C37 CONECT 2H37 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 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H1 1 N1 CONECT H35 1 C35 CONECT H52 1 C52 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H57 1 C57 CONECT H56 1 C56 CONECT H55 1 C55 CONECT H54 1 C54 CONECT H53 1 C53 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 END HET JH0 159 HETNAM JH0 6-(HYDROXY-HEXADECANOYL-AMINO)-2-{[(4S)-2-(2-HYDROXY- HETNAM 2 JH0 PHENYL)-4,5-DIHYDRO-OXAZOLE-4-CARBONYL]-AMINO}- HETNAM 3 JH0 HEXANOIC ACID 2-[(3S)-1-(TERT-BUTYL-DIPHENYL- HETNAM 4 JH0 SILANYLOXY)-2-OXO-AZEPAN-3-YLCARBAMOYL]-(1S)-1-METHYL- HETNAM 5 JH0 ETHYL ESTER FORMUL JH0 C58 H85 N5 O10 SI1 RESIDUE JNH 49 CONECT N1 3 C1 C4 C5 CONECT C1 4 N1 C2 C20 H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 N1 C3 1H4 2H4 CONECT C5 3 N1 C6 O1 CONECT C6 4 C5 N2 C7 H6 CONECT O1 1 C5 CONECT N2 3 C6 1HN2 2HN2 CONECT C7 4 C6 C11 1H7 2H7 CONECT C8 3 C13 C9 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 C19 C15 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 1H20 2H20 CONECT N3 3 C20 1HN3 2HN3 CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H6 1 C6 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H15 1 C15 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 END HET JNH 49 HETNAM JNH 1-[2-(S)-AMINO-3-BIPHENYL-4-YL-PROPIONYL]-PYRROLIDINE- HETNAM 2 JNH 2-(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 C18 C17 CONECT C16 3 N13 C19 O20 CONECT C17 3 C15 C21 H17 CONECT C18 3 C15 C22 H18 CONECT C19 4 C16 C24 C23 H19 CONECT O20 1 C16 CONECT C21 3 C17 C25 H21 CONECT C22 3 C18 C25 H22 CONECT C23 4 C19 C26 1H23 2H23 CONECT C24 4 C19 C27 1H24 2H24 CONECT C25 3 C21 C22 F31 CONECT C26 4 C23 C28 1H26 2H26 CONECT C27 4 C24 C28 1H27 2H27 CONECT C28 4 C26 C27 O29 H28 CONECT O29 2 C28 C30 CONECT C30 4 O29 1H30 2H30 3H30 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 H18 1 C18 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H21 1 C21 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H28 1 C28 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 END HET JNK 56 HETSYN JNK 4-METHOXY-CYCLOHEXANECARBOXYLIC ACID [2'-(4-FLUORO- HETSYN 2 JNK PHENYLAMINO)-[4,4'] BIPYRIDINYL-2-YL]-AMIDE HETNAM JNK N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-BIPYRIDIN-2-YL}-4- HETNAM 2 JNK METHOXYCYCLOHEXANECARBOXAMIDE FORMUL JNK C24 H25 N4 O2 F1 RESIDUE JP1 41 CONECT C2 3 C3 C1 O9 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 CL27 CONECT C10 3 O9 C15 C11 CONECT C11 3 C10 C12 CL16 CONECT C12 3 C11 C13 H12 CONECT C15 3 C10 C14 H15 CONECT C19 3 N17 O20 N21 CONECT C23 4 C22 O24 1H23 2H23 CONECT C25 4 O24 C26 1H25 2H25 CONECT C26 4 C25 N21 1H26 2H26 CONECT O20 1 C19 CONECT N21 3 C19 C26 C22 CONECT O24 2 C23 C25 CONECT C22 4 C23 N21 1H22 2H22 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 HO7 1 O7 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H17 1 N17 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 END HET JP1 41 HETNAM JP1 N-[3-CHLORO-4-(4-CHLORO-2-HYDROXYPHENOXY)PHENYL] HETNAM 2 JP1 MORPHOLINE-4-CARBOXAMIDE FORMUL JP1 C17 H16 N2 O4 CL2 RESIDUE JPC 45 CONECT N1 3 C2 C5 C15 CONECT C2 4 N1 C3 C4 H2 CONECT C3 4 C2 1H3 2H3 3H3 CONECT C4 4 C2 1H4 2H4 3H4 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 CL13 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 CL14 CONECT CL13 1 C10 CONECT CL14 1 C12 CONECT C15 3 N1 C19 C16 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 C28 C24 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 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H19 1 C19 CONECT H21 1 O21 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 END HET JPC 45 HETNAM JPC 3-[(2,4-DICHLOROBENZOYL)(ISOPROPYL)AMINO]-5- HETNAM 2 JPC PHENYLTHIOPHENE-2-CARBOXYLIC ACID FORMUL JPC C21 H17 N1 O3 CL2 S1 RESIDUE JS4 106 CONECT C11 4 O11 O51 C21 H11 CONECT O11 2 C11 C42 CONECT C21 4 C11 C31 N21 H21 CONECT N21 3 C21 1H21 2H21 CONECT C31 4 C21 C41 O31 H31 CONECT O31 2 C31 H5 CONECT C41 4 C31 C51 O41 H41 CONECT O41 2 C41 H4 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 O61 1H61 2H61 CONECT O61 2 C61 H61 CONECT C12 4 C62 N12 C22 H12 CONECT N12 3 C12 1H12 2H12 CONECT C22 4 C12 C32 1H22 2H22 CONECT C32 4 C22 N32 C42 H32 CONECT N32 3 C32 1H32 2H32 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 1H53 2H53 CONECT O33 2 C33 C14 CONECT O53 2 C53 H53 CONECT C63 4 O23 C73 1H63 2H63 CONECT C73 4 C63 N73 1H73 2H73 CONECT N73 3 C73 C83 H73 CONECT C83 4 N73 C15 1H83 2H83 CONECT C15 4 C83 C25 1H15 2H15 CONECT C25 4 C15 N25 1H1 2H1 CONECT N25 3 C25 1H25 2H25 CONECT C14 4 O33 O54 C24 H14 CONECT C24 4 C14 C34 N24 H24 CONECT N24 3 C24 1H24 2H24 CONECT C34 4 C24 C44 O34 H34 CONECT O34 2 C34 H2 CONECT C44 4 C34 C54 O44 H44 CONECT O44 2 C44 H1 CONECT C54 4 C44 O54 C64 H54 CONECT O54 2 C14 C54 CONECT C64 4 C54 N64 1H64 2H64 CONECT N64 3 C64 1H2 2H2 CONECT 1H25 1 N25 CONECT 2H25 1 N25 CONECT 1H1 1 C25 CONECT 2H1 1 C25 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H83 1 C83 CONECT 2H83 1 C83 CONECT H73 1 N73 CONECT 1H73 1 C73 CONECT 2H73 1 C73 CONECT 1H63 1 C63 CONECT 2H63 1 C63 CONECT H23 1 C23 CONECT H13 1 C13 CONECT H43 1 C43 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT H53 1 O53 CONECT H33 1 C33 CONECT H14 1 C14 CONECT H54 1 C54 CONECT 1H64 1 C64 CONECT 2H64 1 C64 CONECT 1H2 1 N64 CONECT 2H2 1 N64 CONECT H44 1 C44 CONECT H1 1 O44 CONECT H34 1 C34 CONECT H2 1 O34 CONECT H24 1 C24 CONECT 1H24 1 N24 CONECT 2H24 1 N24 CONECT H52 1 C52 CONECT H62 1 C62 CONECT H3 1 O62 CONECT H12 1 C12 CONECT 1H12 1 N12 CONECT 2H12 1 N12 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H32 1 C32 CONECT 1H32 1 N32 CONECT 2H32 1 N32 CONECT H42 1 C42 CONECT H11 1 C11 CONECT H51 1 C51 CONECT 1H61 1 C61 CONECT 2H61 1 C61 CONECT H61 1 O61 CONECT H41 1 C41 CONECT H4 1 O41 CONECT H31 1 C31 CONECT H5 1 O31 CONECT H21 1 C21 CONECT 1H21 1 N21 CONECT 2H21 1 N21 END HET JS4 106 HETSYN JS4 2"-O-[N-(3-(AMINOPROPYL)2-AMINOETHYL]PAROMOMYCIN; O-2- HETSYN 2 JS4 AMINO-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL-(1,4)-O-[O-2,6- HETSYN 3 JS4 DIAMINO-2,6-DIDEOXY-BETA-L-IDOPYRANOSYL-(1,3)-BETA-D- HETSYN 4 JS4 2-O-(2-(1,3-DIAMINOPROPYL)-ETHYL)-RIBOFURANOSYL-(1,5)- HETSYN 5 JS4 2-DEOXY-D-STREPTAMINE HETNAM JS4 (2S,3S,4R,5R,6R)-5-AMINO-2-(AMINOMETHYL)-6-((2R,3R,4R, HETNAM 2 JS4 5S)-4-(2-(3-AMINOPROPYLAMINO)ETHOXY)-5-((1R,2R,3S,5R, HETNAM 3 JS4 6S)-3,5-DIAMINO-2-((2S,3R,4R,5S,6R)-3-AMINO-4,5- HETNAM 4 JS4 DIHYDROXY-6-(HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-2- HETNAM 5 JS4 YLOXY)-6-HYDROXYCYCLOHEXYLOXY)-2-(HYDROXYMETHYL)- HETNAM 6 JS4 TETRAHYDROFURAN-3-YLOXY)-TETRAHYDRO-2H-PYRAN-3,4-DIOL FORMUL JS4 C28 H57 N7 O14 RESIDUE JS5 113 CONECT C11 4 O11 O51 C21 H11 CONECT O11 2 C11 C42 CONECT C21 4 C11 C31 N21 H21 CONECT N21 3 C21 1H21 2H21 CONECT C31 4 C21 C41 O31 H31 CONECT O31 2 C31 H3 CONECT C41 4 C31 C51 O41 H41 CONECT O41 2 C41 H2 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 O61 1H61 2H61 CONECT O61 2 C61 H61 CONECT C12 4 C62 N12 C22 H12 CONECT N12 3 C12 1H12 2H12 CONECT C22 4 C12 C32 1H22 2H22 CONECT C32 4 C22 N32 C42 H32 CONECT N32 3 C32 1H32 2H32 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 C33 O23 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 1H53 2H53 CONECT O53 2 C53 H53 CONECT C63 4 O23 C73 1H63 2H63 CONECT C73 4 C63 N73 1H73 2H73 CONECT N73 3 C73 C83 H73 CONECT C83 4 N73 C15 1H83 2H83 CONECT C15 4 C83 C55 C25 H15 CONECT C25 4 C15 N25 1H25 2H25 CONECT N25 3 C25 C35 H25 CONECT C35 4 N25 C45 1H35 2H35 CONECT C45 4 C35 C55 1H45 2H45 CONECT C55 4 C15 C45 1H55 2H55 CONECT C14 4 O33 O54 C24 H14 CONECT C24 4 C14 N24 C34 H24 CONECT N24 3 C24 1H24 2H24 CONECT C34 4 C24 O34 C44 H34 CONECT O34 2 C34 H4 CONECT C44 4 C34 C54 O44 H44 CONECT O44 2 C44 H5 CONECT C54 4 C44 C64 O54 H54 CONECT O54 2 C14 C54 CONECT C64 4 C54 N64 1H1 2H1 CONECT N64 3 C64 1H64 2H64 CONECT 1H64 1 N64 CONECT 2H64 1 N64 CONECT 1H1 1 C64 CONECT 2H1 1 C64 CONECT H54 1 C54 CONECT H14 1 C14 CONECT H33 1 C33 CONECT H43 1 C43 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT H53 1 O53 CONECT H13 1 C13 CONECT H52 1 C52 CONECT H62 1 C62 CONECT H1 1 O62 CONECT H12 1 C12 CONECT 1H12 1 N12 CONECT 2H12 1 N12 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H32 1 C32 CONECT 1H32 1 N32 CONECT 2H32 1 N32 CONECT H42 1 C42 CONECT H11 1 C11 CONECT H51 1 C51 CONECT 1H61 1 C61 CONECT 2H61 1 C61 CONECT H61 1 O61 CONECT H41 1 C41 CONECT H2 1 O41 CONECT H31 1 C31 CONECT H3 1 O31 CONECT H21 1 C21 CONECT 1H21 1 N21 CONECT 2H21 1 N21 CONECT H23 1 C23 CONECT 1H63 1 C63 CONECT 2H63 1 C63 CONECT 1H73 1 C73 CONECT 2H73 1 C73 CONECT H73 1 N73 CONECT 1H83 1 C83 CONECT 2H83 1 C83 CONECT H15 1 C15 CONECT 1H55 1 C55 CONECT 2H55 1 C55 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT H25 1 N25 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H24 1 C24 CONECT 1H24 1 N24 CONECT 2H24 1 N24 CONECT H34 1 C34 CONECT H4 1 O34 CONECT H44 1 C44 CONECT H5 1 O44 END HET JS5 113 HETSYN JS5 2"-O-[N-(3-(AMINOMETHYL)-PYRIDINE)-2-AMINOETHYL] HETSYN 2 JS5 PAROMOMYCIN; O-2-AMINO-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL- HETSYN 3 JS5 (1,4)-O-[O-2,6-DIAMINO-2,6-DIDEOXY-BETA-L-IDOPYRANOSYL HETSYN 4 JS5 -(1,3)-BETA-D-2-O-(3-ETHYLAMINOMETHYL)-PYRIDYL-(1,5)]- HETSYN 5 JS5 2-DEOXY-D-STREPTAMINE HETNAM JS5 (2S,3S,4R,5R,6R)-5-AMINO-2-(AMINOMETHYL)-6-((2R,3R,4R, HETNAM 2 JS5 5S)-5-((1R,2R,3S,5R,6S)-3,5-DIAMINO-2-((2S,3R,4R,5S, HETNAM 3 JS5 6R)-3-AMINO-4,5-DIHYDROXY-6-(HYDROXYMETHYL)-TETRAHYDRO HETNAM 4 JS5 -2H-PYRAN-2-YLOXY)-6-HYDROXYCYCLOHEXYLOXY)-2- HETNAM 5 JS5 (HYDROXYMETHYL)-4-(2-((R)-PIPERIDIN-3-YLMETHYLAMINO) HETNAM 6 JS5 ETHOXY)-TETRAHYDROFURAN-3-YLOXY)-TETRAHYDRO-2H-PYRAN- HETNAM 7 JS5 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 3CL1 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 1H8 2H8 CONECT C9 3 S1 N2 N3 CONECT C10 4 N3 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 1H13 2H13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 2H8 1 C8 CONECT 1H8 1 C8 CONECT HN2 1 N2 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 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] HETNAM 2 JST THIADIAZIN-2-YLIDENE]-AMINE FORMUL JST C13 H14 N3 CL1 S1 RESIDUE JTP 63 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 C33 N3 C30 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O29 C5 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 C28 N10 CONECT N10 3 C9 C20 C11 CONECT C11 3 N10 C12 C21 CONECT C12 3 C11 C17 C13 CONECT C13 3 C12 O18 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 O18 2 C13 C19 CONECT C19 4 O18 C20 1H19 2H19 CONECT C20 4 N10 C19 1H20 2H20 CONECT C21 3 C8 C11 C22 CONECT C22 4 C21 C27 C23 H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C22 C26 1H27 2H27 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 1H33 2H33 3H33 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H28 1 C28 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H22 1 C22 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H32 1 O32 END HET JTP 63 HETSYN JTP 2-[(12-CYCLOHEXYL-6,7-DIHYDRO-5-OXA-7A-AZA-DIBENZO[A, HETSYN 2 JTP E]AZULENE-9-CARBONYL)-AMINO]-2-METHYL-PROPIONIC ACID HETNAM JTP N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4] HETNAM 2 JTP BENZOXAZEPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE FORMUL JTP C27 H30 N2 O4 RESIDUE JY 68 CONECT O2 2 C3 1HO2 CONECT C1 4 C2 C10 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 O2 C2 C4 1H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 1H6 CONECT C7 3 C6 C8 1H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 1H9 2H9 CONECT C10 3 C1 C5 C19 CONECT C11 4 C9 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 1H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C13 C16 C20 1H17 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C19 3 C10 1H19 2H19 CONECT C20 4 C17 C21 C22 1H20 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C22 4 C20 C27 1H22 2H22 CONECT C23 3 C24 C28 1H23 CONECT C24 3 C23 C25 1H24 CONECT C25 3 C24 C26 O1 CONECT C26 3 C25 C27 1H26 CONECT C27 3 C22 C26 C28 CONECT C28 3 C23 C27 1H28 CONECT O1 2 C25 1HO1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 1HO2 1 O2 CONECT 1H4 1 C4 CONECT 1H6 1 C6 CONECT 1H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H20 1 C20 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H28 1 C28 CONECT 1H23 1 C23 CONECT 1H24 1 C24 CONECT 1H26 1 C26 CONECT 1HO1 1 O1 CONECT 2H4 1 C4 CONECT 1H19 1 C19 CONECT 2H19 1 C19 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)- HETNAM 2 JY ETHYLIDENE]-7A-METHYL-OCTAHYDRO-INDEN-1-YL}-PROPYL)- HETNAM 3 JY PHENOL FORMUL JY C28 H38 O2 RESIDUE K 1 CONECT K 0 END HET K 1 HETNAM K POTASSIUM ION FORMUL K K1 1+ RESIDUE K05 41 CONECT N1 2 C11 N2 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* OH4 C4* 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 2H11 CONECT C12 3 C11 C13 C29 CONECT C13 3 C12 C14 O13 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 1H10 2H10 3H10 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 2H11 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 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 END HET K05 41 HETNAM K05 (E)-3,4-DIHYDROXY-N'-[(2-METHOXYNAPHTHALEN-1-YL) HETNAM 2 K05 METHYLENE]BENZOHYDRAZIDE FORMUL K05 C19 H16 N2 O4 RESIDUE K1R 32 CONECT N1 3 CA1 1H1N 2H1N 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 1HB1 2HB1 CONECT CG1 4 CB1 SAG 1HG1 2HG1 CONECT OE1 1 SAG CONECT N2 3 CA2 1H2N 2H2N 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 1HB2 2HB2 CONECT SG2 2 NAF CB2 CONECT H11 1 O11 CONECT HA1 1 CA1 CONECT 1H1N 1 N1 CONECT 2H1N 1 N1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT HA2 1 CA2 CONECT 1H2N 1 N2 CONECT 2H2N 1 N2 CONECT HA 1 NAF CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT HO' 1 O21 END HET K1R 32 HETSYN K1R N-THIOSULFOXIMIDE HETNAM K1R (2S)-2-AMINO-4-[({[(2R)-2-AMINO-2-CARBOXYETHYL]THIO} HETNAM 2 K1R AMINO)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 1H10 2H10 CONECT N11 3 C10 C12 C21 CONECT C12 4 N11 C13 1H12 2H12 CONECT C13 4 C12 S14 1H13 2H13 CONECT S14 2 C4 C13 CONECT C21 3 N11 C22 O23 CONECT C22 4 C21 C24 1H22 2H22 CONECT O23 1 C21 CONECT C24 4 C22 N27 1H24 2H24 CONECT N27 3 C24 C30 C34 CONECT C30 4 N27 C31 1H30 2H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 4 C31 C33 C43 H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 N27 C33 1H34 2H34 CONECT C43 4 C32 C52 1H43 2H43 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 1H59 2H59 3H59 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT H45 1 C45 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT 1H59 1 C59 CONECT 2H59 1 C59 CONECT 3H59 1 C59 END HET K21 62 HETSYN K21 K201 HETNAM K21 4-[3-{1-(4-BENZYL)PIPERODINYL}PROPIONYL]-7-METHOXY-2, HETNAM 2 K21 3,4,5-TERTRAHYDRO-1,4-BENZOTHIAZEPINE FORMUL K21 C25 H32 N2 O2 S1 RESIDUE K25 23 CONECT C2 3 C5 BR1 C3 CONECT C3 3 C2 BR9 C4 CONECT C4 3 C3 BR10 C8 CONECT C5 3 C2 C7 BR11 CONECT N6 3 C8 C13 HN6 CONECT C7 3 C5 N14 C8 CONECT C8 3 C4 N6 C7 CONECT C13 3 N6 N15 N14 CONECT N14 2 C7 C13 CONECT N15 3 C13 C16 C17 CONECT C16 4 N15 1H16 2H16 3H16 CONECT C17 4 N15 1H17 2H17 3H17 CONECT BR1 1 C2 CONECT BR9 1 C3 CONECT BR10 1 C4 CONECT BR11 1 C5 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT HN6 1 N6 END HET K25 23 HETSYN K25 DIMETHYL-(4,5,6,7-TETRABROMO-1H-BENZOIMIDAZOL-2-YL)- HETSYN 2 K25 AMINE HETNAM K25 4,5,6,7-TETRABROMO-N,N-DIMETHYL-1H-BENZIMIDAZOL-2-AMINE FORMUL K25 C9 H7 N3 BR4 RESIDUE K37 19 CONECT C1 3 C2 BR11 C4 CONECT C2 3 C1 C3 BR12 CONECT C3 3 C2 C7 BR13 CONECT C4 3 C1 BR10 C6 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 1H11 2H11 3H11 CONECT BR10 1 C4 CONECT BR11 1 C1 CONECT BR12 1 C2 CONECT BR13 1 C3 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT HN5 1 N5 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 N2 BR4 S1 RESIDUE K44 24 CONECT C1 3 C4 BR11 C2 CONECT C2 3 C1 BR12 C3 CONECT C3 3 C2 BR13 C7 CONECT C4 3 C1 C6 BR10 CONECT N5 2 C9 C6 CONECT C6 3 C4 N5 C7 CONECT C7 3 C3 C6 N8 CONECT N8 3 C7 C12 C9 CONECT C9 3 N5 N8 N10 CONECT N10 3 C9 C11 C14 CONECT C11 4 N10 1H11 2H11 3H11 CONECT C12 4 N8 C14 1H12 2H12 CONECT C14 4 N10 C12 1H14 2H14 CONECT BR10 1 C4 CONECT BR11 1 C1 CONECT BR12 1 C2 CONECT BR13 1 C3 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H12 1 C12 CONECT 2H12 1 C12 END HET K44 24 HETSYN K44 N1,N2-ETHYLENE-2-METHYLAMINO-4,5,6,7-TETRABROMO- HETSYN 2 K44 BENZIMIDAZOLE HETNAM K44 5,6,7,8-TETRABROMO-1-METHYL-2,3-DIHYDRO-1H-IMIDAZO[1, HETNAM 2 K44 2-A]BENZIMIDAZOLE FORMUL K44 C10 H7 N3 BR4 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 H1 1 C67 CONECT H2 1 C67 CONECT H3 1 C67 CONECT H4 1 C71 CONECT H5 1 C71 CONECT H6 1 C71 CONECT H7 1 C35 CONECT H8 1 C35 CONECT H9 1 C35 CONECT H10 1 N30 CONECT H11 1 C15 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 H19 1 C18 CONECT H20 1 C18 CONECT H21 1 O25 CONECT H22 1 C12 CONECT H23 1 C10 CONECT H24 1 C11 CONECT H25 1 C11 CONECT H26 1 C24 CONECT H27 1 C23 CONECT H28 1 C22 CONECT H29 1 C21 CONECT H30 1 C20 CONECT H31 1 N9 CONECT H32 1 C7 CONECT H33 1 C7 CONECT H34 1 C7 CONECT H35 1 O33 CONECT H36 1 C1 CONECT H37 1 C2 CONECT H38 1 C3 END HET K57 74 HETSYN K57 KNI-577, (R)-N-TERT-BUTYL-3-[(2S,3S)-2-HYDROXY-3-(3- HETSYN 2 K57 HYDROXY-2-METHYLBENZOYL)AMINO-4-PHENYLBUTANOYL]-5,5- HETSYN 3 K57 DIMETHYL-1,3-THIAZOLIDINE-4-CARBOXAMIDE HETNAM K57 3-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4- HETNAM 2 K57 PHENYL-BUTYRYL]-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC HETNAM 3 K57 ACID 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 H1 1 C75 CONECT H2 1 C75 CONECT H3 1 C75 CONECT H4 1 C69 CONECT H5 1 C68 CONECT H6 1 C67 CONECT H7 1 C66 CONECT H8 1 C56 CONECT H9 1 C56 CONECT H10 1 N55 CONECT H11 1 C21 CONECT H12 1 C24 CONECT H13 1 C24 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 H20 1 C19 CONECT H21 1 O44 CONECT H22 1 C15 CONECT H23 1 C16 CONECT H24 1 C16 CONECT H25 1 C30 CONECT H26 1 C31 CONECT H27 1 C32 CONECT H28 1 C33 CONECT H29 1 C34 CONECT H30 1 N14 CONECT H31 1 C3 CONECT H32 1 C2 CONECT H33 1 C1 CONECT H34 1 O60 CONECT H35 1 C9 CONECT H36 1 C9 CONECT H37 1 C9 END HET K64 78 HETSYN K64 (R)-N-(2-METHYLBENZYL)-3-[(2S,3S)-2-HYDROXY-3-(3- HETSYN 2 K64 HYDROXY-2-METHYLBENZOYL) AMINO-4-PHENYLBUTANOYL]-5,5- HETSYN 3 K64 DIMETHYL-1,3-THIAZOLIDINE-4-CARBOXAMIDE HETNAM K64 3-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4- HETNAM 2 K64 PHENYL-BUTYRYL]-5,5- DIMETHYL-THIAZOLIDINE-4- HETNAM 3 K64 CARBOXYLIC ACID 2-METHYL-BENZYLAMIDE FORMUL K64 C32 H37 N3 O5 S1 RESIDUE KAB 138 CONECT O5 1 C7 CONECT C7 4 O5 C8 C6 H7 CONECT C6 4 C7 C5 1H6 2H6 CONECT C5 4 C6 C36 C4 H5 CONECT C36 4 C5 1H36 2H36 3H36 CONECT C4 4 C5 C3 1H4 2H4 CONECT C3 4 C4 C2 O3 H3 CONECT O3 2 C3 C48 CONECT C48 4 O3 N1 O4 H48 CONECT N1 3 C48 1HN1 2HN1 CONECT O4 1 C48 CONECT C2 4 C3 C1 1H2 2H2 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 C24 CONECT C8 4 C7 C9 C37 H8 CONECT C37 4 C8 1H37 2H37 3H37 CONECT C9 4 C8 C10 O6 H9 CONECT O6 2 C9 C47 CONECT C47 4 O6 1H47 2H47 3H47 CONECT C10 3 C9 N2 C11 CONECT C11 2 C10 O7 CONECT O7 2 C11 C12 CONECT N2 2 C10 C12 CONECT C12 3 O7 N2 C13 CONECT C13 3 C12 N3 C14 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 1H21 2H21 CONECT C22 4 C21 O10 C23 H22 CONECT O10 2 C22 C46 CONECT C46 4 O10 1H46 2H46 3H46 CONECT C23 4 C22 C24 C38 H23 CONECT C38 4 C23 1H38 2H38 3H38 CONECT C24 4 O2 C23 C25 H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 O11 C27 H26 CONECT O11 2 C26 C45 CONECT C45 4 O11 1H45 2H45 3H45 CONECT C27 4 C26 C39 C28 H27 CONECT C39 4 C27 1H39 2H39 3H39 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 3 C29 O12 C31 CONECT O12 1 C30 CONECT C31 4 C30 C40 C32 H31 CONECT C40 4 C31 1H40 2H40 3H40 CONECT C32 4 C31 O13 C33 H32 CONECT O13 2 C32 C44 CONECT C44 4 O13 1H44 2H44 3H44 CONECT C33 4 C32 C41 C34 H33 CONECT C41 4 C33 1H41 2H41 3H41 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 N5 H35 CONECT N5 3 C35 C43 C42 CONECT C43 4 N5 1H43 2H43 3H43 CONECT C42 4 N5 O14 1H42 2H42 CONECT O14 1 C42 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 3H46 1 C46 CONECT H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H9 1 C9 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 3H47 1 C47 CONECT H8 1 C8 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H5 1 C5 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H26 1 C26 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 1 C45 CONECT H27 1 C27 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT H31 1 C31 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 1 C40 CONECT H32 1 C32 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT H33 1 C33 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 CONECT H34 1 C34 CONECT H35 1 C35 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 3H43 1 C43 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT H23 1 C23 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 1 C38 CONECT H48 1 C48 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 END HET KAB 138 HETNAM KAB KABIRAMIDE C FORMUL KAB C48 H71 N5 O14 RESIDUE KAG 45 CONECT O3P 1 P CONECT O1P 1 P CONECT P 4 O3P O1P O2P O5* CONECT O2P 1 P CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 2H5* 1H5* CONECT C4* 4 C5* H4* O4* C3* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* O3* C2* H3* CONECT O3* 1 C3* CONECT C2* 4 C3* C1* 1H2* 2H2* CONECT C1* 4 O4* C2* H1* N9 CONECT N9 3 C1* C8 C4 CONECT C4 3 N9 C5 N3 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 H1 C2 CONECT C2 3 N3 N1 N2 CONECT N2 3 C2 H2 C1A CONECT C1A 4 N2 C1M H1A C2B CONECT C1M 4 C1A H1M H2M H3M CONECT C2B 4 C1A H1B C3G H2B CONECT C3G 3 C2B O2G H3G CONECT O2G 1 C3G CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 2H2* 1 C2* CONECT 1H2* 1 C2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2 1 N2 CONECT H1M 1 C1M CONECT H2M 1 C1M CONECT H3M 1 C1M CONECT H1A 1 C1A CONECT H2B 1 C2B CONECT H1B 1 C2B CONECT H3G 1 C3G END HET KAG 45 HETNAM KAG 2'-DEOXY-N-[(1S)-1-METHYL-3-OXOPROPYL]GUANOSINE 5'- HETNAM 2 KAG PHOSPHATE FORMUL KAG C14 H17 N5 O8 P1 RESIDUE KAH 23 CONECT C4 4 C3 OXT C5 H4 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 1HN5 2HN5 CONECT C6 4 C5 1HC 2HC 3HC CONECT C3 4 C4 C2 1HC3 2HC3 CONECT C2 4 C3 C1 1HC2 2HC2 CONECT C1 3 C2 O1 OH1 CONECT O1 2 C1 H1 CONECT OH1 1 C1 CONECT OXT 2 C4 HXT CONECT H5 1 C5 CONECT H4 1 C4 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT HXT 1 OXT CONECT 1HN5 1 N5 CONECT 2HN5 1 N5 CONECT 1HC 1 C6 CONECT 2HC 1 C6 CONECT 3HC 1 C6 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT H1 1 O1 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 32 CONECT N 3 CD CA 1HN CONECT CD 4 N CG 1HD 2HD CONECT CD1 4 CG2 1HD1 2HD1 3HD1 CONECT CD2 4 CG2 1HD2 2HD2 3HD2 CONECT CA 4 N CB C HA CONECT CB 4 CA CB1 CG HB CONECT CB1 4 CB CG1 1HB1 2HB1 CONECT CG 4 CD CB CG2 HG CONECT CG1 3 CB1 OD1 OD2 CONECT CG2 4 CD1 CD2 CG HG2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OD1 2 CG1 1HOD CONECT OD2 1 CG1 CONECT OXT 2 C HXT CONECT 1HOD 1 OD1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT HA 1 CA CONECT HB 1 CB CONECT HXT 1 OXT CONECT 1HN 1 N CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT HG 1 CG CONECT HG2 1 CG2 CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 1 CD2 END HET KAI 32 HETNAM KAI 3-CARBOXYMETHYL-4-ISOPROPYL-PYRROLIDINE-2-CARBOXYLIC HETNAM 2 KAI ACID FORMUL KAI C10 H17 N1 O4 RESIDUE KAM 55 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 1HA2 2HA2 3HA2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N9C 1H4A 2H4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 HC6 CONECT C5A 4 C5 OP4 1HA5 2HA5 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P 2HOP CONECT OP3 2 P 3HOP CONECT N9C 3 C4A C8C 9HNC CONECT C9C 4 C8C 1HC9 2HC9 3HC9 CONECT C8C 4 N9C C9C C7C HC8 CONECT C7C 3 C8C O7C C6C CONECT O7C 1 C7C CONECT C6C 4 C7C C5C 1HC6 2HC6 CONECT C5C 4 C6C C4C 1HC5 2HC5 CONECT C4C 4 C5C C3C 1HC4 2HC4 CONECT C3C 4 C4C C2C 1HC3 2HC3 CONECT C2C 4 C3C C1C 1HC2 2HC2 CONECT C1C 3 C2C O1C O2C CONECT O1C 2 C1C 1HOC CONECT O2C 1 C1C CONECT 1HOC 1 O1C CONECT 1HC2 1 C2C CONECT 2HC2 1 C2C CONECT 1HC3 1 C3C CONECT 2HC3 1 C3C CONECT 1HC4 1 C4C CONECT 2HC4 1 C4C CONECT 1HC5 1 C5C CONECT 2HC5 1 C5C CONECT 1HC6 1 C6C CONECT 2HC6 1 C6C CONECT HC8 1 C8C CONECT 1HC9 1 C9C CONECT 2HC9 1 C9C CONECT 3HC9 1 C9C CONECT 9HNC 1 N9C CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT HO3 1 O3 CONECT 1HA2 1 C2A CONECT 2HA2 1 C2A CONECT 3HA2 1 C2A CONECT HC6 1 C6 CONECT 1HA5 1 C5A CONECT 2HA5 1 C5A CONECT 2HOP 1 OP2 CONECT 3HOP 1 OP3 END HET KAM 55 HETSYN KAM N-PYRIDOXYL-7-KETO-8-AMINOPELARGONIC ACID-5'- HETSYN 2 KAM MONOPHOSPHATE HETNAM KAM N-[7-KETO-8-AMINOPELARGONIC ACID]-[3-HYDROXY-2-METHYL- HETNAM 2 KAM 5-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 1H6 2H6 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 1H12 2H12 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 1H18 2H18 CONECT N1 3 C6 1HN1 2HN1 CONECT N2 3 C11 1HN2 2HN2 CONECT N3 3 C7 1HN3 2HN3 CONECT N4 3 C15 1HN4 2HN4 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT 1HN4 1 N4 CONECT 2HN4 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 2HA 1HA CONECT C 3 CA OI1 OI2 CONECT OI1 2 C HO1 CONECT OI2 1 C CONECT CB 4 CA CG 2HB 1HB CONECT CG 4 CB CD 2HG 1HG CONECT CD 4 CG CE 2HD 1HD CONECT CE 4 CD CZ 2HE 1HE CONECT CZ 3 CE CH O CONECT CH 4 CZ CS N HH CONECT CS 4 CH 3HS 2HS 1HS CONECT O 1 CZ CONECT N 3 CH 1H 2H CONECT HO1 1 OI1 CONECT 2HA 1 CA CONECT 1HA 1 CA CONECT 2HB 1 CB CONECT 1HB 1 CB CONECT 2HG 1 CG CONECT 1HG 1 CG CONECT 2HD 1 CD CONECT 1HD 1 CD CONECT 2HE 1 CE CONECT 1HE 1 CE CONECT HH 1 CH CONECT 3HS 1 CS CONECT 2HS 1 CS CONECT 1HS 1 CS CONECT 1H 1 N CONECT 2H 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 C10 O2 CONECT O2 2 C11 C9 CONECT C9 4 O2 1H9 2H9 3H9 CONECT C10 4 C11 C8 C12 C13 CONECT C12 3 C10 C14 C18 CONECT C14 3 C12 H14 C15 CONECT C15 3 C14 C16 C21 CONECT C18 3 C12 C17 O19 CONECT O19 2 C18 C20 CONECT C20 4 O19 1H20 2H20 3H20 CONECT C17 3 C18 C16 H17 CONECT C16 3 C15 C17 N24 CONECT N24 3 C16 C25 C22 CONECT C25 4 N24 1H25 2H25 3H25 CONECT C22 4 N24 H22 C26 C21 CONECT C21 4 C15 C22 C23 C27 CONECT C23 4 C21 C31 1H23 2H23 CONECT C27 4 C21 C29 N30 H27 CONECT N30 3 C27 C34 C31 CONECT C34 4 N30 C33 1H34 2H34 CONECT C31 4 C23 N30 1H31 2H31 CONECT C29 4 C27 C28 C32 C35 CONECT C32 3 C29 H32 C33 CONECT C33 3 C34 C32 H33 CONECT C35 4 C29 1H35 2H35 C36 CONECT C36 4 C35 1H36 2H36 3H36 CONECT C26 4 C22 O61 C83 C28 CONECT C83 3 C26 N85 O4 CONECT O4 1 C83 CONECT C28 4 C29 C26 1H28 2H28 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 1H19 2H19 C30 CONECT C30 4 C19 1H30 2H30 CL1 CONECT CL1 1 C30 CONECT C13 4 C10 1H13 2H13 C41 CONECT C41 4 C13 H41 C91 C92 CONECT C91 4 C41 N48 1H91 2H91 CONECT C92 4 C41 C46 1H92 2H92 CONECT C46 4 C92 O10 C95 C94 CONECT O10 2 C46 H10 CONECT C94 4 C46 1H94 2H94 C45 CONECT C45 4 C94 1H45 2H45 3H45 CONECT C95 4 C46 1H95 2H95 N48 CONECT N48 3 C91 C95 C90 CONECT C90 4 N48 1H90 2H90 C89 CONECT C89 4 C90 1H89 2H89 C7 CONECT C7 3 C89 C8 C3 CONECT C3 3 C7 C2 C4 CONECT C4 3 C3 N9 C5 CONECT C5 3 C4 H5 C6 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 H10 1 O10 CONECT 1H95 1 C95 CONECT 2H95 1 C95 CONECT 1H90 1 C90 CONECT 2H90 1 C90 CONECT 1H89 1 C89 CONECT 2H89 1 C89 CONECT HN9 1 N9 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT H14 1 C14 CONECT H17 1 C17 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT H22 1 C22 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H32 1 C32 CONECT H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H27 1 C27 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H41 1 C41 CONECT 1H91 1 C91 CONECT 2H91 1 C91 CONECT 1H92 1 C92 CONECT 2H92 1 C92 CONECT 1H94 1 C94 CONECT 2H94 1 C94 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 1 C45 END HET KAR 115 HETNAM KAR 3"-(BETA-CHLOROETHYL)-2",4"-DIOXO-3, 5"-SPIRO- HETNAM 2 KAR OXAZOLIDINO-4-DEACETOXY-VINBLASTINE FORMUL KAR C46 H56 N5 O7 CL1 RESIDUE KBG 22 CONECT OAK 2 CAJ HOAK CONECT CAJ 4 OAK CAI CAD HAJ CONECT CAI 4 CAJ CAH OAL HAI CONECT OAL 2 CAI HOAL CONECT CAH 3 CAI CAB OAG CONECT OAG 1 CAH CONECT CAB 4 CAH OAC OAA HAB CONECT OAA 2 CAB HOAA CONECT OAC 2 CAB CAD CONECT CAD 4 CAJ OAC CAE HAD CONECT CAE 4 CAD OAF 1HAE 2HAE CONECT OAF 2 CAE HOAF CONECT HOAF 1 OAF CONECT 1HAE 1 CAE CONECT 2HAE 1 CAE CONECT HAD 1 CAD CONECT HAB 1 CAB CONECT HOAA 1 OAA CONECT HAI 1 CAI CONECT HOAL 1 OAL CONECT HAJ 1 CAJ CONECT HOAK 1 OAK 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 1H2 2H2 CONECT C3 3 C2 C3' C4 CONECT C3' 4 C3 1H3' 2H3' 3H3' 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 1H13 2H13 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 H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H10 1 N10 CONECT H7 1 C7 CONECT H6 1 C6 CONECT HO9 1 O9B CONECT H5 1 N5 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HO4 1 O4A CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 3H3' 1 C3' END HET KCP 39 HETSYN KCP HYDROLYZED CEPHALOTHIN HETNAM KCP 2-[CARBOXY-(2-THIOPHEN-2-YL-ACETYLAMINO)-METHYL]-5- HETNAM 2 KCP METHYL-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID FORMUL KCP C14 H16 N2 O5 S2 RESIDUE KCX 27 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG CE 1HD 2HD CONECT CE 4 CD NZ 1HE 2HE CONECT NZ 3 CE 1HZ CX CONECT C 3 CA O OXT CONECT O 1 C CONECT CX 3 NZ OX1 OX2 CONECT OXT 2 C HXT CONECT OX1 1 CX CONECT OX2 2 CX HX2 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 1HZ 1 NZ CONECT HXT 1 OXT CONECT HX2 1 OX2 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 O2 O6 C3 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 H4 O4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 H5 O5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 H6 C7 CONECT O6 2 C2 C6 CONECT C7 4 C6 H7 O7 C8 CONECT O7 2 C7 HO7 CONECT C8 4 C7 1H8 2H8 O8 CONECT O8 2 C8 HO8 CONECT O2 2 C2 C9 CONECT C9 4 O2 1H9 2H9 C10 CONECT C10 3 C9 H10 C11 CONECT C11 3 C10 1H11 2H11 CONECT H1A 1 O1A CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT HO8 1 O8 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 END HET KDA 37 HETNAM KDA (3-DEOXY-D-MANNO-OCT-2-ULOSONIC ACID)-2-O-ALLYL FORMUL KDA C11 H18 O8 RESIDUE KDG 22 CONECT O1B 2 H1B C1 CONECT C1 4 O1B C2 1H1C 2H1C CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 C5 1H4C 2H4C 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 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT H2 1 C2 CONECT H1B 1 O1B CONECT H3 1 C3 CONECT HA 1 O2 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT HB 1 O3 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 C3 O6 O2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 1H3 2H3 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 1H8 2H8 CONECT O8 2 C8 HO8 CONECT H1B 1 O1B CONECT HO2 1 O2 CONECT 1H3 1 C3 CONECT 2H3 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 1H8 1 C8 CONECT 2H8 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 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 1H5A 2H5A CONECT C5 3 C5A C6 C4 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 C3 C2A CONECT C2A 4 C2 1H2A 2H2A 3H2A CONECT C3 3 C2 C4 O3 CONECT O3 2 C3 HO3 CONECT C4 3 C5 C3 C4A CONECT C4A 4 C4 N4A 1H4A 2H4A CONECT N4A 3 C4A CA HN4A CONECT CA 4 N4A CB C HA CONECT C 4 CA N5 1H 2H CONECT N5 3 C 1HN5 2HN5 CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT H6 1 C6 CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT HO3 1 O3 CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT HN4A 1 N4A CONECT HA 1 CA CONECT 1H 1 C CONECT 2H 1 C CONECT 1HN5 1 N5 CONECT 2HN5 1 N5 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT HOE2 1 OE2 END HET KE4 46 HETNAM KE4 (4R)-5-AMINO-4-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY) HETNAM 2 KE4 METHYL]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 3H18 2H18 1H18 CONECT O17 2 C18 N16 CONECT N16 2 O17 C13 CONECT C4' 3 C4 O4A O4B CONECT C3' 4 C3 2H3' 1H3' O3' 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 N5 C7 S1 H6 CONECT C7 4 C6 N10 H7 C8 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 1HN3 2HN3 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT 3H18 1 C18 CONECT 2H18 1 C18 CONECT 1H18 1 C18 CONECT 2H3' 1 C3' CONECT 1H3' 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 1HN3 1 N31 CONECT 2HN3 1 N31 END HET KEF 45 HETSYN KEF (6R,7R)-3-CARBAMOYLOXYMETHYL-7-[2-(2-FURYL)-2- HETSYN 2 KEF (METHOXYIMINO)ACETAMIDO]-8-OXO-5-THIA-1- HETSYN 3 KEF AZABICYCLO[4.2.0]OCT-3-ENE-2-CARBOXYLIC ACID; (6R,7R)- HETSYN 4 KEF 3-CARBAMOYLOXYMETHYL-7-[2-(2-FURYL)-2-(METHOXYIMINO) HETSYN 5 KEF ACETAMIDO] CEPH-3-EM-4-CARBOXYLIC ACID HETNAM KEF CEFUROXIME (OCT-3-ENE FORM) FORMUL KEF C16 H16 N4 O8 S1 RESIDUE KEG 53 CONECT W1 6 O1 O23 O25 O27 O29 O17 CONECT W2 6 O2 O24 O26 O28 O30 O18 CONECT W3 6 O5 O25 O31 O33 O37 O21 CONECT W4 6 O6 O26 O31 O34 O38 O21 CONECT W5 6 O7 O23 O32 O35 O39 O17 CONECT W6 6 O8 O24 O32 O36 O40 O18 CONECT W7 6 O9 O29 O33 O41 O43 O19 CONECT W8 6 O10 O30 O34 O41 O44 O19 CONECT W9 6 O11 O27 O35 O42 O45 O17 CONECT W10 6 O12 O28 O36 O42 O46 O18 CONECT W11 6 O13 O39 O40 O43 O44 O19 CONECT W12 6 O14 O37 O38 O45 O46 O21 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 3- RESIDUE KET 40 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 1H2A 2H2A 3H2A 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 1H5A 2H5A CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P 2HOP CONECT OP3 2 P 3HOP CONECT N 2 C4A CA CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB 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 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT HO3 1 O3 CONECT H4A 1 C4A CONECT H6 1 C6 CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 2HOP 1 OP2 CONECT 3HOP 1 OP3 CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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- HETNAM 2 KET YLMETHYLENE)-AMINO]-SUCCINIC ACID FORMUL KET C12 H16 N2 O9 P1 1+ RESIDUE KEU 68 CONECT O4 2 HO4 C21 CONECT C21 3 O4 O5 C20 CONECT O5 1 C21 CONECT C20 4 C21 1H20 2H20 C19 CONECT C19 4 C20 1H19 2H19 C17 CONECT C17 4 C19 H17 N C18 CONECT N 3 C17 HN C CONECT C 3 N O C14 CONECT O 1 C CONECT C14 3 C C13 C15 CONECT C13 3 C14 H13 C12 CONECT C12 3 C13 H12 C11 CONECT C11 3 C12 C16 C10 CONECT C16 3 C11 H16 C15 CONECT C15 3 C14 C16 H15 CONECT C10 4 C11 H10 C1 C5 CONECT C1 4 C10 1H1 2H1 C2 CONECT C2 4 C1 1H2 2H2 C3 CONECT C3 4 C2 1H3 2H3 C4 CONECT C4 4 C3 H4 C9 C7 CONECT C9 3 C4 O1 N3 CONECT O1 1 C9 CONECT N3 3 C9 HN3 C8 CONECT C8 4 N3 H8 N2 N1 CONECT N2 3 C8 1HN2 2HN2 CONECT N1 3 C8 HN1 C7 CONECT C7 4 C4 N1 H7 N8 CONECT N8 3 C7 1HN8 2HN8 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 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT HN3 1 N3 CONECT H8 1 C8 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN1 1 N1 CONECT H7 1 C7 CONECT 1HN8 1 N8 CONECT 2HN8 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- HETSYN 2 KEU TRIFLUOROACETYL-5,10-DIDEAZA-ACYCLIC-5,6,7,8- HETSYN 3 KEU TETRAHYDROFOLIC ACID HETNAM KEU N-{4-[(1R)-4-[(2R,4R,5S)-2,4-DIAMINO-6- HETNAM 2 KEU OXOHEXAHYDROPYRIMIDIN-5-YL]-1-(2,2,2-TRIFLUORO-1,1- HETNAM 3 KEU DIHYDROXYETHYL)BUTYL]BENZOYL}-D-GLUTAMIC ACID FORMUL KEU C22 H30 N5 O8 F3 RESIDUE KGR 20 CONECT O1B 1 C1 CONECT O1A 1 C1 CONECT C1 3 O1B O1A C2 CONECT C2 4 C1 O2 C3 1H2 CONECT O2 2 C2 1HO2 CONECT C3 4 C2 O3 C4 1H3 CONECT O3 2 C3 1HO3 CONECT C4 4 C3 C5 1H4 2H4 CONECT O5 1 C5 CONECT C5 4 C4 O5 C6 1H5 CONECT C6 3 C5 O6A O6B CONECT O6A 1 C6 CONECT O6B 1 C6 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 1HO3 1 O3 CONECT 1HO2 1 O2 CONECT 1H2 1 C2 CONECT 1H5 1 C5 END HET KGR 20 HETNAM KGR 5-KETO-4-DEOXYGLUCARATE FORMUL KGR C6 H7 O7 2- RESIDUE KGY 62 CONECT S1 4 O4 N11 C2 O3 CONECT C2 3 S1 C5 C6 CONECT O3 1 S1 CONECT O4 1 S1 CONECT C5 3 C2 C8 N7 CONECT C6 3 C2 O9 C10 CONECT N7 2 C5 O9 CONECT C8 4 C5 1H8 2H8 3H8 CONECT O9 2 C6 N7 CONECT C10 4 C6 1H10 2H10 3H10 CONECT N11 3 S1 C16 C12 CONECT C12 4 N11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 C18 C17 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 N11 C15 1H16 2H16 CONECT C17 3 C14 N20 O19 CONECT C18 4 C14 S21 1H18 2H18 CONECT O19 1 C17 CONECT N20 3 C17 O35 HN20 CONECT S21 4 C18 O23 O22 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 O30 C28 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT O30 2 C27 C31 CONECT C31 4 O30 C32 1H31 2H31 CONECT C32 2 C31 C33 CONECT C33 2 C32 C34 CONECT C34 4 C33 1H34 2H34 3H34 CONECT O35 2 N20 HO35 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT HN20 1 N20 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT HO35 1 O35 END HET KGY 62 HETNAM KGY 4-({[4-(BUT-2-YN-1-YLOXY)PHENYL]SULFONYL}METHYL)-1- HETNAM 2 KGY [(3,5-DIMETHYLISOXAZOL-4-YL)SULFONYL]-N- HETNAM 3 KGY HYDROXYPIPERIDINE-4-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 1HC2 2HC2 CONECT C3 4 O2 C2 C4 HC3 CONECT C4 4 C3 C5 1HC4 2HC4 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 1HC9 2HC9 CONECT C10 3 C1 C5 C19 CONECT C11 4 C9 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C19 3 C10 1H19 2H19 CONECT O1 2 C1 HO1 CONECT C20 4 C17 O4 C21 H20 CONECT O4 2 C20 C22 CONECT C22 4 O4 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C25 4 O3 C26 C27 C24 CONECT O3 2 C25 HO3 CONECT C26 4 C25 C29 1H26 2H26 CONECT C27 4 C25 C28 1H27 2H27 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C24 4 C23 C25 1H24 2H24 CONECT C28 4 C27 1H28 2H28 3H28 CONECT C29 4 C26 1H29 2H29 3H29 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HC1 1 C1 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT HC3 1 C3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 END HET KH1 81 HETSYN KH1 1ALPHA,25-DIHYDROXYL-20-EPI-22-OXA-24,26,27-TRIHOMO HETSYN 2 KH1 VITAMIN D3 HETNAM KH1 5-(2-{1-[1-(4-ETHYL-4-HYDROXY-HEXYLOXY)-ETHYL]-7A- HETNAM 2 KH1 METHYL-OCTAHYDRO-INDEN-4-YLIDENE}-ETHYLIDENE)-4- HETNAM 3 KH1 METHYLENE-CYCLOHEXANE-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 1H9C 2H9C CONECT C10 4 C9 O2 1H10 2H10 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 1H7C 2H7C CONECT N2 4 C7 C11 C16 C15 CONECT C11 4 N2 1H11 2H11 3H11 CONECT C16 4 N2 C12 1H16 2H16 CONECT C15 4 N2 C13 1H15 2H15 CONECT C13 4 C15 C14 1H13 2H13 CONECT C14 4 C13 C12 1H14 2H14 CONECT C12 4 C16 C14 1H12 2H12 CONECT H1 1 N1 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H2 1 O2 CONECT H3 1 C3 CONECT HA 1 C2 CONECT HB 1 C1 CONECT H5 1 C5 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 END HET KHA 45 HETNAM KHA 1-(4-{[(2-HYDROXYETHYL)AMINO]CARBONYL}BENZYL)-1- HETNAM 2 KHA METHYLPIPERIDINIUM FORMUL KHA C16 H25 N2 O2 RESIDUE KHO 37 CONECT C1 4 O5 H1 O4 C2 CONECT O4 2 C1 HO4 CONECT C2 4 C1 C3 H2 O2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O1* H3 C4 CONECT O1* 2 C3 C1* CONECT C1* 4 O1* O4* H1* C2* CONECT C2* 4 C1* H2* O2* C3* CONECT C3* 4 C2* C4* H3* O3* 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* 1H5* 2H5* CONECT O5* 2 C5* H5* CONECT C4 4 C3 H4 O6 C5 CONECT O6 2 C4 HO6 CONECT C5 4 C4 1H5 2H5 O5 CONECT O5 2 C1 C5 CONECT H5* 1 O5* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO6 1 O6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H1 1 C1 CONECT HO4 1 O4 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H2* 1 C2* CONECT H5 1 O2* CONECT H3* 1 C3* CONECT H6 1 O3* END HET KHO 37 HETSYN KHO ARA-ALPHA(1,3)-XYL HETNAM KHO 4-(3,4-DIHYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-2- HETNAM 2 KHO YLOXY)-TETRAHYDRO-PYRAN-2,3,5-TRIOL FORMUL KHO C10 H18 O9 RESIDUE KHP 32 CONECT O5* 2 H5* C5* CONECT C5* 4 O5* 1H5* 2H5* C4* CONECT C4* 4 C5* H4* O4* C3* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* H1* O1* C2* CONECT C2* 4 C1* H2* O2* C3* CONECT O2* 2 C2* H1 CONECT C3* 4 C4* C2* H3* O3* CONECT O3* 2 C3* H2 CONECT O1* 2 C1* C1' CONECT C1' 3 O1* C6' C2' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' N1' 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 H5* 1 O5* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H6' 1 C6' CONECT H5' 1 C5' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2* 1 C2* CONECT H1 1 O2* CONECT H3* 1 C3* CONECT H2 1 O3* END HET KHP 32 HETSYN KHP 4-NITROPHENYL-ARA HETNAM KHP 2-HYDROXYMETHYL-5-(4-NITRO-PHENOXY)-TETRAHYDRO-FURAN- HETNAM 2 KHP 3,4-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 1H12 2H12 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 1H19 2H19 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 HXT 1 OXT CONECT H21 1 C21 CONECT H22 1 O22 CONECT H11 1 C11 CONECT H10 1 N10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H6 1 C6 END HET KI2 43 HETNAM KI2 3-BENZYLOXYCARBONYLAMINO-2-HYDROXY-4-PHENYL-BUTYRIC HETNAM 2 KI2 ACID 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 1H6 2H6 CONECT O6 2 C6 HO6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1 1 C1 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H9 1 N9 END HET KIF 28 HETNAM KIF KIFUNENSINE FORMUL KIF C8 H12 N2 O6 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 1H5 CONECT C6 3 C5 N1 1H6 CONECT C7 3 C3 C8 O7 CONECT C8 3 C7 C9 C41 CONECT C20 4 C21 C19 O20 1H20 CONECT C21 3 C20 C22 C44 CONECT C24 3 C25 C23 1H24 CONECT C25 4 C24 N26 1H25 2H25 CONECT O4 2 C4 1H4 CONECT O7 1 C7 CONECT C9 3 C8 C10 1H9 CONECT C10 3 C9 C11 1H10 CONECT C11 3 C10 C12 1H11 CONECT C12 3 C11 C13 1H12 CONECT C13 3 C12 C14 1H13 CONECT C14 4 C13 C15 O18 1H14 CONECT C15 4 C14 C16 O15 1H15 CONECT C16 4 C15 C17 O16 1H16 CONECT C17 4 C16 C19 O18 1H17 CONECT C19 4 C20 C17 C42 1H19 CONECT C22 3 C21 C23 1H22 CONECT C23 3 C24 C22 1H23 CONECT O15 2 C15 1HO5 CONECT N1 3 C2 C6 1H1 CONECT O2 1 C2 CONECT C41 4 C8 1H41 2H41 3H41 CONECT O16 2 C16 1HO6 CONECT O18 2 C14 C17 CONECT C42 4 C19 1H42 2H42 3H42 CONECT O20 2 C20 C43 CONECT C43 4 O20 1H43 2H43 3H43 CONECT C44 4 C21 1H44 2H44 3H44 CONECT N26 3 C25 C27 1H26 CONECT C27 3 N26 O27 C28 CONECT O27 1 C27 CONECT C45 4 C46 C28 1H45 2H45 CONECT C46 4 C45 1H46 2H46 3H46 CONECT C28 4 C27 C45 C29 1H28 CONECT C29 4 C28 O29 C30 O34 CONECT O29 2 C29 1H29 CONECT C30 4 C29 O30 C31 1H30 CONECT O30 2 C30 1HO0 CONECT C31 4 C30 O31 C32 1H31 CONECT O31 2 C31 1HO1 CONECT C32 4 C31 C47 C48 C33 CONECT C47 4 C32 1H47 2H47 3H47 CONECT C48 4 C32 1H48 2H48 3H48 CONECT C33 4 C32 O34 C35 1H33 CONECT O34 2 C29 C33 CONECT C35 3 C33 C36 1H35 CONECT C36 3 C35 C37 1H36 CONECT C37 3 C36 C38 1H37 CONECT C38 3 C37 C39 1H38 CONECT C39 4 C38 1H39 2H39 3H39 CONECT 1H1 1 N1 CONECT 1H6 1 C6 CONECT 1H5 1 C5 CONECT 1H4 1 O4 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 CONECT 1H9 1 C9 CONECT 1H10 1 C10 CONECT 1H11 1 C11 CONECT 1H12 1 C12 CONECT 1H13 1 C13 CONECT 1H14 1 C14 CONECT 1H15 1 C15 CONECT 1H16 1 C16 CONECT 1H17 1 C17 CONECT 1H19 1 C19 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 CONECT 1H20 1 C20 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 3H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT 1H22 1 C22 CONECT 1H23 1 C23 CONECT 1H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 N26 CONECT 1H28 1 C28 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 3H46 1 C46 CONECT 1H29 1 O29 CONECT 1H30 1 C30 CONECT 1H31 1 C31 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 3H47 1 C47 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 3H48 1 C48 CONECT 1H33 1 C33 CONECT 1H35 1 C35 CONECT 1H36 1 C36 CONECT 1H37 1 C37 CONECT 1H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT 1HO5 1 O15 CONECT 1HO6 1 O16 CONECT 1HO0 1 O30 CONECT 1HO1 1 O31 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 1HO1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 3 C1 C3 O3 CONECT C3 4 C2 C4 C5 1HC3 CONECT C4 4 C3 1HC4 2HC4 3HC4 CONECT C5 4 C3 1HC5 2HC5 3HC5 CONECT O3 1 C2 CONECT 1HO1 1 O1 CONECT 1HC3 1 C3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 3HC4 1 C4 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 3HC5 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 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 N25 1H24 2H24 CONECT N25 3 C24 1H25 2H25 CONECT H3 1 C3 CONECT H8 1 O8 CONECT H6 1 C6 CONECT H7 1 O7 CONECT H14 1 N14 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H18 1 C18 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 N25 CONECT 2H25 1 N25 END HET KJ2 43 HETNAM KJ2 4-{4-[4-(3-AMINOPROPOXY)PHENYL]-1H-PYRAZOL-5-YL}-6- HETNAM 2 KJ2 CHLOROBENZENE-1,3-DIOL FORMUL KJ2 C18 H18 N3 O3 CL1 RESIDUE KMB 38 CONECT C4 4 N4 C6 1H4 2H4 CONECT N4 3 C4 1HN4 2HN4 CONECT C6 3 C4 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C9 C3 CONECT C3 3 C2 N3 C41 CONECT N3 2 C3 C8 CONECT C8 3 N3 N2 N1 CONECT N2 3 C8 1HN2 2HN2 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 1H9 2H9 CONECT S1 2 C9 C10 CONECT C10 3 S1 C15 C11 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 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H1 1 C1 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN1 1 N1 CONECT H5 1 C5 END HET KMB 38 HETNAM KMB 2-AMINO-6-AMINOMETHYL-8-PHENYLSULFANYLMETHYL-3H- HETNAM 2 KMB QUINAZOLIN-4-ONE FORMUL KMB C16 H16 N4 O1 S1 RESIDUE KMP 31 CONECT C1 3 H1 C2 C6 CONECT C2 3 C1 O30 C3 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 O27 C11 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 O24 C18 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 H30 1 O30 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H29 1 O29 CONECT H27 1 O27 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H24 1 O24 CONECT H18 1 C18 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 1H3 2H3 C4 CONECT C4 4 C3 1H4 2H4 S1 CONECT S1 2 C4 C5 CONECT C5 4 S1 1H5 2H5 3H5 CONECT HO1 1 O1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 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 1H10 2H10 CONECT C11 3 C10 N2 O3 CONECT C12 4 C26 S1 1H12 2H12 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 1H16 2H16 CONECT C17 3 C15 N4 O4 CONECT C18 4 C19 C21 N4 H18 CONECT C19 4 C18 S2 1H19 2H19 CONECT C20 4 N4 S2 1H20 2H20 CONECT C21 3 C18 N5 O5 CONECT C22 4 C23 C24 C25 N5 CONECT C23 4 C22 1H23 2H23 3H23 CONECT C24 4 C22 1H24 2H24 3H24 CONECT C25 4 C22 1H25 2H25 3H25 CONECT C26 4 C12 C13 N2 H26 CONECT C27 4 S1 1H27 2H27 3H27 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 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 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- HETNAM 2 KNI METHYLTHIOALANINE)-ALLOPHENYLNORSTATINE FORMUL KNI C33 H41 N5 O6 S2 RESIDUE KO4 13 CONECT K 4 O1 O2 O3 O4 CONECT O1 3 K 1H1 2H1 CONECT O2 3 K 1H2 2H2 CONECT O3 3 K 1H3 2H3 CONECT O4 3 K 1H4 2H4 CONECT 1H1 1 O1 CONECT 2H1 1 O1 CONECT 1H2 1 O2 CONECT 2H2 1 O2 CONECT 1H3 1 O3 CONECT 2H3 1 O3 CONECT 1H4 1 O4 CONECT 2H4 1 O4 END HET KO4 13 HETNAM KO4 POTASSIUM ION, 4 WATERS COORDINATED FORMUL KO4 H8 O4 K1 1+ RESIDUE KOJ 16 CONECT C1 3 O5 H1 C2 CONECT C2 3 C1 O2 C3 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O5 CONECT C6 4 C5 O6 1H6C 2H6C CONECT O2 2 C2 H2 CONECT O3 1 C3 CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT H4 1 C4 CONECT H2 1 O2 CONECT H1 1 C1 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 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 1HAK 2HAK CONECT CAI 4 CAJ CAH 1HAI 2HAI CONECT C 3 O OXT CA CONECT O 1 C CONECT OXT 2 C HXT CONECT N 3 CA 1HN 2HN CONECT OAA 1 SAE CONECT CAH 4 CAI SAG 1HAH 2HAH CONECT SAG 2 CAH NAF CONECT NAF 3 SAG SAE HAF CONECT SAE 3 OAA NAF CB CONECT CB 4 SAE CA 1HBC 2HBC CONECT CA 4 C N CB HA CONECT HAO 1 OAO CONECT HAJ 1 CAJ CONECT 1HAK 1 NAK CONECT 2HAK 1 NAK CONECT 1HAI 1 CAI CONECT 2HAI 1 CAI CONECT 1HAH 1 CAH CONECT 2HAH 1 CAH CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT HAF 1 NAF CONECT 1HBC 1 CB CONECT 2HBC 1 CB CONECT HXT 1 OXT 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 1H27 2H27 3H27 CONECT O6 2 C27 C12 CONECT C12 4 O6 C13 C11 H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C28 C15 H14 CONECT C28 4 C14 1H28 2H28 3H28 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 N29 C18 CONECT N29 3 C17 C30 H29 CONECT C30 4 N29 C31 1H30 2H30 CONECT C31 4 C30 N32 1H31 2H31 CONECT N32 3 C31 C33 C34 CONECT C33 4 N32 1H33 2H33 3H33 CONECT C34 4 N32 1H34 2H34 3H34 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 1H22 2H22 3H22 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 1H23 2H23 3H23 CONECT C7 4 C6 O3 C8 H7 CONECT O3 2 C7 C24 CONECT C24 3 O3 N2 O4 CONECT N2 3 C24 1HN2 2HN2 CONECT O4 1 C24 CONECT C8 3 C7 C25 C9 CONECT C25 4 C8 1H25 2H25 3H25 CONECT C9 3 C8 C10 H9 CONECT C10 4 C9 C26 C11 H10 CONECT C26 4 C10 1H26 2H26 3H26 CONECT C11 4 C12 C10 O5 H11 CONECT O5 2 C11 HO5 CONECT C21 3 C16 C20 O9 CONECT O9 1 C21 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H14 1 C14 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H29 1 N29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT H19 1 C19 CONECT HN1 1 N1 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT H7 1 C7 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT H9 1 C9 CONECT H10 1 C10 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 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- HETNAM 2 KOS GELDANAMYCIN 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 1HB 2HB CG CONECT CG 4 CB 1HG 2HG CP CONECT CP 4 CG 1HP 2HP P 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 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HP 1 CP CONECT 2HP 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 1HAK 2HAK 3HAK CONECT CAJ 3 CAK OAC CAI CONECT OAC 1 CAJ CONECT CAI 4 CAJ SAH 1HAI 2HAI CONECT SAH 2 CAI CAG CONECT CAG 4 SAH CAF 1HAG 2HAG CONECT CAF 4 CAG SAE 1HAF 2HAF CONECT SAE 4 CAF OAD OAL OAB CONECT OAD 1 SAE CONECT OAL 2 SAE 1HAL CONECT OAB 1 SAE CONECT 1HAK 1 CAK CONECT 2HAK 1 CAK CONECT 3HAK 1 CAK CONECT 1HAI 1 CAI CONECT 2HAI 1 CAI CONECT 1HAG 1 CAG CONECT 2HAG 1 CAG CONECT 1HAF 1 CAF CONECT 2HAF 1 CAF CONECT 1HAL 1 OAL END HET KPC 21 HETNAM KPC (2-[2-KETOPROPYLTHIO]ETHANESULFONATE FORMUL KPC C5 H10 O4 S2 RESIDUE KPH 24 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB P HA CONECT P 3 CA O1P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG CE 1HD 2HD CONECT CE 4 CD NZ 1HE 2HE CONECT NZ 3 CE 1HNZ 2HNZ CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 1HNZ 1 NZ CONECT 2HNZ 1 NZ CONECT 2HOP 1 O2P END HET KPH 24 HETNAM KPH LYSINE PHOSPHINIC ACID GROUP FORMUL KPH C5 H14 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 1H3 2H3 3H3 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C4 4 C2 O1 1H4 2H4 CONECT O1 2 C4 HO1 CONECT HO3 1 O3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT HO1 1 O1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 END HET KPL 20 HETSYN KPL 2-DEHYDROPANTOATE HETNAM KPL KETOPANTOATE FORMUL KPL C6 H10 O4 RESIDUE KR 1 CONECT KR 0 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 1H7 2H7 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 1H10 2H10 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H10 1 C10 CONECT 2H10 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 1H16 2H16 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 1H25 2H25 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 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H25 1 C25 CONECT 2H25 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 CB N HA CONECT N 3 CA 1HN 2HN CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB SD 1HG 2HG CONECT SD 2 CG C5 CONECT C5 4 SD C4 1H5 2H5 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 1H1 2H1 CONECT O1 2 C1 HO1 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT HO1 1 O1 CONECT HXT 1 OXT END HET KRI 34 HETNAM KRI (S)-2-AMINO-4-[(2S,3R)-2,3,5-TRIHYDROXY-4-OXO-PENTYL] HETNAM 2 KRI MERCAPTO-BUTYRIC ACID FORMUL KRI C9 H17 N1 O6 S1 RESIDUE KSA 56 CONECT O3 1 C22 CONECT C22 3 O3 C1 O5 CONECT O5 2 C22 C26 CONECT C26 4 O5 1H26 2H26 3H26 CONECT C1 4 C22 O4 C27 C2 CONECT O4 2 C1 HO4 CONECT C2 4 C1 O1 N1 C25 CONECT O1 2 C2 C24 CONECT C25 4 C2 1H25 2H25 3H25 CONECT N1 3 C2 C10 C3 CONECT C3 3 N1 C4 C8 CONECT C4 3 C3 N2 C5 CONECT N2 3 C4 C17 C24 CONECT C24 4 O1 N2 C27 H24 CONECT C27 4 C1 C24 1H27 2H27 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 C7 C15 CONECT C15 3 C6 O2 N3 CONECT O2 1 C15 CONECT C7 3 C6 C8 C23 CONECT C23 4 C7 N3 1H23 2H23 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 H14 C13 CONECT C13 3 C14 H13 C12 CONECT C12 3 C11 C13 H12 CONECT HO4 1 O4 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H24 1 C24 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT HN3 1 N3 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 END HET KSA 56 HETNAM KSA K-252A FORMUL KSA C27 H21 N3 O5 RESIDUE KSG 51 CONECT C1 4 O7 O1 C12 H1 CONECT O1 2 C1 C2 CONECT C2 4 O1 C7 C3 H2 CONECT C3 4 C2 C4 O2 H3 CONECT O2 2 C3 HO2 CONECT C4 4 C3 O3 C5 H4 CONECT O3 2 C4 HO3 CONECT C5 4 C4 C6 O4 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 1H9 2H9 3H9 CONECT C10 4 C8 C11 N2 H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C1 C11 N1 H12 CONECT N1 3 C12 1HN1 2HN1 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 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H12 1 C12 CONECT 1HN1 1 N1 CONECT 2HN1 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 HETNAM 2 KSG 2-AMINO-4-{[CARBOXY(IMINO)METHYL]AMINO}-2,3,4,6- HETNAM 3 KSG TETRADEOXY-ALPHA-D-ARABINO-HEXOPYRANOSIDE FORMUL KSG C14 H25 N3 O9 RESIDUE KT3 96 CONECT 2N 32CA 2H 1CD CONECT 1CD 32N 1OE1 1CG CONECT 1OE1 11CD CONECT 1CG 41CD 1CB 1HG1 1HG2 CONECT 1CB 41CG 1CA 1HB1 1HB2 CONECT 1CA 41CB 1C 1HA 1N CONECT 1C 31CA 1OXT 1O CONECT 1OXT 21C 1HXT CONECT 1O 11C CONECT 1N 31CA 1H C CONECT C 31N O C14 CONECT O 1 C CONECT C14 3 C C15 C13 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 H16 C11 CONECT C13 3 C14 H13 C12 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 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 3 C3 C7 C9 CONECT C7 3 C4 N8 N1 CONECT N8 3 C7 1HN8 2HN8 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 1HN2 2HN2 CONECT N1 2 C7 C8 CONECT 3OE2 23HE2 3CD CONECT 3OE1 13CD CONECT 3CD 33OE2 3OE1 3CG CONECT 3CG 43CD 3CB 3HG1 3HG2 CONECT 3CB 43CG 3CA 3HB1 3HB2 CONECT 3CA 43CB 3C 3HA 3N CONECT 3C 33CA 3OXT 3O CONECT 3O 13C CONECT 3OXT 23C 3HXT CONECT 3N 33CA 3H 2CD CONECT 2OE1 12CD CONECT 2CD 33N 2OE1 2CG CONECT 2CG 42CD 2CB 2HG1 2HG2 CONECT 2CB 42CG 2CA 2HB1 2HB2 CONECT 2CA 42N 2CB 2C 2HA CONECT 2C 32CA 2OXT 2O CONECT 2O 12C CONECT 2OXT 22C 2HXT CONECT 2H 12N CONECT 1HG1 11CG CONECT 1HG2 11CG CONECT 1HB1 11CB CONECT 1HB2 11CB CONECT 1HA 11CA CONECT 1HXT 11OXT CONECT 1H 11N CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H10 1 C10 CONECT HA1 1 OA1 CONECT HA2 1 OA2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT HO1 1 O1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1HN8 1 N8 CONECT 2HN8 1 N8 CONECT 3HE2 13OE2 CONECT 3HG1 13CG CONECT 3HG2 13CG CONECT 3HB1 13CB CONECT 3HB2 13CB CONECT 3HA 13CA CONECT 3HXT 13OXT CONECT 3H 13N CONECT 2HG1 12CG CONECT 2HG2 12CG CONECT 2HB1 12CB CONECT 2HB2 12CB CONECT 2HA 12CA CONECT 2HXT 12OXT END HET KT3 96 HETNAM KT3 N-{4-4-(2,4-DIAMINO-6-OXO-1,6-DIHYDRO-PYRIMIDIN-5-YL)- HETNAM 2 KT3 1-(2,2,2-TRIFLUORO-1,1-DIHYDROXY-ETHYL)-BUT-2-YL- HETNAM 3 KT3 BENZOYL}-GAMMA-GLUTAMYL-GAMMA-GLUTAMYL-GLUTAMIC ACID FORMUL KT3 C32 H40 N7 O14 F3 RESIDUE KT5 128 CONECT 2N 32CA 2H 1CD CONECT 1CD 32N 1OE1 1CG CONECT 1OE1 11CD CONECT 1CG 41CD 1CB 1HG1 1HG2 CONECT 1CB 41CG 1CA 1HB1 1HB2 CONECT 1CA 41CB 1C 1HA 1N CONECT 1C 31CA 1OXT 1O CONECT 1OXT 21C 1HXT CONECT 1O 11C CONECT 1N 31CA 1H C CONECT C 31N O C14 CONECT O 1 C CONECT C14 3 C C15 C13 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 H16 C11 CONECT C13 3 C14 H13 C12 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 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 3 C3 C7 C9 CONECT C7 3 C4 N8 N1 CONECT N8 3 C7 1HN8 2HN8 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 1HN2 2HN2 CONECT N1 2 C7 C8 CONECT 5OE1 15CD CONECT 5OE2 25HE2 5CD CONECT 5CD 35OE1 5OE2 5CG CONECT 5CG 45CD 5CB 5HG1 5HG2 CONECT 5CB 45CG 5CA 5HB1 5HB2 CONECT 5CA 45CB 5C 5HA 5N CONECT 5C 35CA 5OXT 5O CONECT 5O 15C CONECT 5OXT 25C 5HXT CONECT 5N 35CA 5H 4CD CONECT 4OE1 14CD CONECT 4CD 35N 4OE1 4CG CONECT 4CG 44CD 4CB 4HG1 4HG2 CONECT 4CB 44CG 4CA 4HB1 4HB2 CONECT 4CA 44CB 4C 4HA 4N CONECT 4C 34CA 4OXT 4O CONECT 4O 14C CONECT 4OXT 24C 4HXT CONECT 4N 34CA 4H 3CD CONECT 3OE1 13CD CONECT 3CD 34N 3OE1 3CG CONECT 3CG 43CD 3CB 3HG1 3HG2 CONECT 3CB 43CG 3CA 3HB1 3HB2 CONECT 3CA 43CB 3C 3HA 3N CONECT 3C 33CA 3OXT 3O CONECT 3O 13C CONECT 3OXT 23C 3HXT CONECT 3N 33CA 3H 2CD CONECT 2OE1 12CD CONECT 2CD 33N 2OE1 2CG CONECT 2CG 42CD 2CB 2HG1 2HG2 CONECT 2CB 42CG 2CA 2HB1 2HB2 CONECT 2CA 42N 2CB 2C 2HA CONECT 2C 32CA 2OXT 2O CONECT 2O 12C CONECT 2OXT 22C 2HXT CONECT 2H 12N CONECT 1HG1 11CG CONECT 1HG2 11CG CONECT 1HB1 11CB CONECT 1HB2 11CB CONECT 1HA 11CA CONECT 1HXT 11OXT CONECT 1H 11N CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H10 1 C10 CONECT HA1 1 OA1 CONECT HA2 1 OA2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT HO1 1 O1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1HN8 1 N8 CONECT 2HN8 1 N8 CONECT 5HE2 15OE2 CONECT 5HG1 15CG CONECT 5HG2 15CG CONECT 5HB1 15CB CONECT 5HB2 15CB CONECT 5HA 15CA CONECT 5HXT 15OXT CONECT 5H 15N CONECT 4HG1 14CG CONECT 4HG2 14CG CONECT 4HB1 14CB CONECT 4HB2 14CB CONECT 4HA 14CA CONECT 4HXT 14OXT CONECT 4H 14N CONECT 3HG1 13CG CONECT 3HG2 13CG CONECT 3HB1 13CB CONECT 3HB2 13CB CONECT 3HA 13CA CONECT 3HXT 13OXT CONECT 3H 13N CONECT 2HG1 12CG CONECT 2HG2 12CG CONECT 2HB1 12CB CONECT 2HB2 12CB CONECT 2HA 12CA CONECT 2HXT 12OXT END HET KT5 128 HETNAM KT5 N-{4-4-(2,4-DIAMINO-6-OXO-1,6-DIHYDRO-PYRIMIDIN-5-YL)- HETNAM 2 KT5 1-(2,2,2-TRIFLUORO-1,1-DIHYDROXY-ETHYL)-BUT-2-YL- HETNAM 3 KT5 BENZOYL}-GAMMA-GLUTAMYL-GAMMA-GLUTAMYL-GAMMA-GLUTAMYL- HETNAM 4 KT5 GAMMA-GLUTAMYL-GLUTAMIC ACID FORMUL KT5 C42 H54 N9 O20 F3 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 1HC4 2HC4 CONECT C5 4 C4 O1 O2 C8 CONECT O1 2 C5 C6 CONECT C6 4 O1 C7 C14 HC6 CONECT C7 4 C6 O2 1HC7 2HC7 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 1H14 2H14 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 1H21 2H21 CONECT C22 4 C21 N4 1H22 2H22 CONECT N4 3 C22 C25 C23 CONECT C23 4 N4 C24 1H23 2H23 CONECT C24 4 N3 C23 1H24 2H24 CONECT C25 3 N4 O4 C26 CONECT O4 1 C25 CONECT C26 4 C25 1H26 2H26 3H26 CONECT CL2 1 C9 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT HC6 1 C6 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 END HET KTN 64 HETSYN KTN KETOCONAZOLE HETNAM KTN CIS-1-ACETYL-4-(4-((2-(2,4-DICHLOROPHENYL)-2-(1H- HETNAM 2 KTN IMIDAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL)METHOXY)PHENYL) HETNAM 3 KTN PIPERAZINE FORMUL KTN C26 H28 N4 O4 CL2 RESIDUE KTP 44 CONECT P1 4 O1 C1 O3 O4 CONECT O1 1 P1 CONECT O2 1 C2 CONECT C1 4 P1 C14 C2 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 HC6 1 C6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT HC11 1 C11 CONECT HC12 1 C12 CONECT HC4 1 C4 CONECT HC1 1 C1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HC13 1 C13 CONECT HC22 1 C22 CONECT HC21 1 C21 CONECT HC19 1 C19 CONECT HC18 1 C18 CONECT HC17 1 C17 CONECT HC16 1 C16 END HET KTP 44 HETSYN KTP BIS-NAPTHYL BETA-KETOPHOSPHONIC ACID HETNAM KTP (2-NAPHTHALEN-2-YL-1-NAPHTHALEN-1-YL-2-OXO-ETHYL)- HETNAM 2 KTP PHOSPHONIC 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 1H23 2H23 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 1H10 2H10 3H10 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C15 C12 C14 C18 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C18 3 C13 C17 O4 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C18 C16 1H17 2H17 CONECT O4 1 C18 CONECT O7 1 C21 CONECT C22 4 C21 1H22 2H22 3H22 CONECT O8 2 C23 C24 CONECT C24 4 O8 1H24 2H24 3H24 CONECT HC1 1 C1 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H19 1 C19 CONECT H11 1 C11 CONECT H15 1 C15 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 END HET KWT 55 HETSYN KWT [1S-(1A,6BA,9AB,11A,11BB)]-11-(ACETYLOXY)-1,6B,7,8,9A, HETSYN 2 KWT 10,11,11B-OCTAHYDRO-1-(METHOXYMETHLY) -9A,11B-DIMETHYL HETSYN 3 KWT -3H-FURO[4,3,2-DE]INDENL[4,5-H]-2-BENZOPYRAN-3,6,9, HETSYN 4 KWT TRIONE; WORTMANNIN HETNAM KWT (1S,6BR,9AS,11R,11BR)-9A,11B-DIMETHYL-1-[(METHYLOXY) HETNAM 2 KWT METHYL]-3,6,9-TRIOXO-1,6,6B,7,8,9,9A,10,11,11B- HETNAM 3 KWT DECAHYDRO-3H-FURO[4,3,2-DE]INDENO[4,5-H][2]BENZOPYRAN- HETNAM 4 KWT 11-YL ACETATE FORMUL KWT C23 H24 O8 RESIDUE KY1 25 CONECT CA 4 CB C 1HAC 2HAC CONECT CB 4 CA C1 1HBC 2HBC 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 1H1N 2H1N CONECT 1HAC 1 CA CONECT 2HAC 1 CA CONECT 1HBC 1 CB CONECT 2HBC 1 CB CONECT HD1 1 CD1 CONECT 1H1N 1 N1 CONECT 2H1N 1 N1 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HXT 1 OXT 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 HN2 CONECT CA 4 N C HA CB CONECT CB 4 CA 1HB 2HB C1 CONECT CG 3 CD1 CD2 N1 CONECT CD1 3 CG CE1 1HD CONECT CE1 3 CD1 CZ 1HE CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 2HE CONECT CD2 3 CG CE2 C1 CONECT C 3 CA OXT O CONECT O 1 C CONECT OXT 2 C HXT CONECT C1 3 CB CD2 O2 CONECT O2 1 C1 CONECT N1 3 CG 1H1 2H1 CONECT HXT 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT HN2 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 2HE 1 CE2 CONECT HZ 1 CZ CONECT 1HE 1 CE1 CONECT 1HD 1 CD1 CONECT 1H1 1 N1 CONECT 2H1 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 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 1H8C 2H8C CONECT C10 4 C8 N12 1H10 2H10 CONECT N12 3 C10 C13 H12 CONECT C13 4 N12 C15 1H13 2H13 CONECT C15 4 C7 C13 1H15 2H15 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 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H12 1 N12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H20 1 C20 CONECT H28 1 C28 CONECT H22 1 C22 CONECT H24 1 C24 END HET L02 34 HETNAM L02 4-[3-(4-CHLOROPHENYL)-1H-PYRAZOL-5-YL]PIPERIDINE FORMUL L02 C14 H16 N3 CL1 RESIDUE L03 22 CONECT C1 4 S2 1H1C 2H1C 3H1C 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 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 3H1C 1 C1 CONECT H7 1 N7 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H10 1 C10 CONECT H13 1 C13 END HET L03 22 HETNAM L03 3-(4-CHLOROPHENYL)-5-(METHYLTHIO)-4H-1,2,4-TRIAZOLE FORMUL L03 C9 H8 N3 CL1 S1 RESIDUE L04 100 CONECT C1 4 C2 C23 1H1 2H1 CONECT C2 4 C1 C3 C18 H2 CONECT C3 3 C2 O4 O5 CONECT C4 4 C21 1H4 2H4 3H4 CONECT C5 3 C6 C13 C43 CONECT C6 3 C5 C17 H6 CONECT C7 4 C8 C16 C18 H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 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 1H18 2H18 CONECT C19 4 C20 C27 N18 H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C4 C20 C22 H21 CONECT C22 4 C21 1H22 2H22 3H22 CONECT C23 4 C1 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 N1 1H25 2H25 CONECT C26 3 C29 N1 O1 CONECT C27 3 C19 O28 N29 CONECT C28 4 C36 N1 1H28 2H28 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H28 1 C28 CONECT 2H28 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 HO5 1 O5 CONECT HN8 1 N18 CONECT HN9 1 N29 END HET L04 100 HETSYN L04 L004 HETNAM L04 6-(4'-FLUORO-BIPHENYL-4-YL)-4-(3-METHYL-1- HETNAM 2 L04 PHENYLCARBAMOYL-BUTYLCARBAMOYL)-2-[4-(1-OXO-1,3- HETNAM 3 L04 DIHYDRO-ISOINDOL-2-YL)-BUTYL]-HEXANOIC ACID FORMUL L04 C43 H48 N3 O5 F1 RESIDUE L05 49 CONECT C1 4 O2 1H1 2H1 3H1 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 HN7 C8 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 C20 C13 CONECT C13 4 N12 1H13 2H13 C14 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 H15 C16 CONECT C16 3 C15 H16 C17 CONECT C17 3 C16 H17 C18 CONECT C18 3 C17 H18 C19 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 H23 C24 CONECT C24 3 C23 H24 C25 CONECT C25 3 C24 H25 C26 CONECT C26 3 C25 H26 C27 CONECT C27 3 C22 C26 H27 CONECT C28 3 C6 C29 H28 CONECT C29 3 C3 C28 H29 CONECT HN7 1 N7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H29 1 C29 CONECT H28 1 C28 CONECT 1H13 1 C13 CONECT 2H13 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 END HET L05 49 HETNAM L05 1-BENZYL-3-(4-METHOXYPHENYLAMINO)-4-PHENYLPYRROLE-2,5- HETNAM 2 L05 DIONE FORMUL L05 C24 H20 N2 O3 RESIDUE L06 28 CONECT S 2 C1 HS CONECT C1 4 S C2 1H1 2H1 CONECT C2 4 C1 C3 C10 H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 N6 1H5 2H5 CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 N8 N9 CONECT N8 2 C7 HN8 CONECT N9 3 C7 1HN9 2HN9 CONECT C10 3 C2 O11 O12 CONECT O11 1 C10 CONECT O12 2 C10 H12 CONECT HN8 1 N8 CONECT 1HN9 1 N9 CONECT 2HN9 1 N9 CONECT HN6 1 N6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT HS 1 S CONECT H12 1 O12 END HET L06 28 HETNAM L06 5-{[AMINO(IMINO)METHYL]AMINO}-2-(SULFANYLMETHYL) HETNAM 2 L06 PENTANOIC 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 C12 C10 CONECT C10 3 C11 S1 C15 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 C17 N1 CONECT N1 3 C18 C22 C19 CONECT C19 4 N1 C20 1H19 2H19 CONECT C20 4 C19 N2 1H20 2H20 CONECT N2 3 C20 C21 C23 CONECT C21 4 N2 C22 1H21 2H21 CONECT C22 4 N1 C21 1H22 2H22 CONECT C23 3 N2 C24 O2 CONECT O2 1 C23 CONECT C24 4 C23 1H24 2H24 3H24 CONECT C17 3 C16 C18 H17 CONECT S1 2 C10 C1 CONECT C1 3 S1 C6 C2 CONECT C2 3 C1 O7 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 O7 2 C2 C9 CONECT C9 4 O7 C33 1H9 2H9 CONECT C33 4 C9 1H33 2H33 3H33 CONECT O3 1 N3 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H35 1 C35 CONECT H17 1 C17 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H20 1 C20 CONECT 1H19 1 C19 CONECT 2H20 1 C20 CONECT 2H19 1 C19 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 END HET L08 60 HETNAM L08 1-ACETYL-4-(4-{4-[(2-ETHOXYPHENYL)THIO]-3-NITROPHENYL} HETNAM 2 L08 PYRIDIN-2-YL)PIPERAZINE FORMUL L08 C25 H26 N4 O4 S1 RESIDUE L09 50 CONECT C1 4 C2 1H1C 2H1C 3H1C CONECT C2 4 C1 C3 C4 C5 CONECT C3 4 C2 1H3C 2H3C 3H3C CONECT C4 4 C2 1H4C 2H4C 3H4C 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 1H18 2H18 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 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 3H1C 1 C1 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 3H3C 1 C3 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 3H4C 1 C4 CONECT H6 1 C6 CONECT H8 1 N8 CONECT H27 1 N27 CONECT H11 1 N11 CONECT H13 1 C13 CONECT H26 1 C26 CONECT H14 1 C14 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H22 1 C22 CONECT H23 1 C23 END HET L09 50 HETNAM L09 N-(3-TERT-BUTYL-1H-PYRAZOL-5-YL)-N'-{4-CHLORO-3- HETNAM 2 L09 [(PYRIDIN-3-YLOXY)METHYL]PHENYL}UREA FORMUL L09 C20 H22 N5 O2 CL1 RESIDUE L10 48 CONECT CL16 1 C15 CONECT C15 3CL16 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 3 C9 C7 H8 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 1H4C 2H4C 3H4C CONECT C3 4 C2 1H3C 2H3C 3H3C CONECT C1 4 C2 1H1C 2H1C 3H1C 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 H17 1 C17 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H11 1 N11 CONECT H6 1 C6 CONECT H20 1 N20 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 3H4C 1 C4 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 3H3C 1 C3 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 3H1C 1 C1 CONECT H26 1 C26 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H8 1 N8 END HET L10 48 HETNAM L10 N-[(3Z)-5-TERT-BUTYL-2-PHENYL-1,2-DIHYDRO-3H-PYRAZOL- HETNAM 2 L10 3-YLIDENE]-N'-(4-CHLOROPHENYL)UREA FORMUL L10 C20 H22 N4 O1 CL1 RESIDUE L11 56 CONECT CL15 1 C14 CONECT C14 3CL15 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 1H17 2H17 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 1H3C 2H3C CONECT N26 3 C4 C31 C27 CONECT C31 4 N26 C30 1H31 2H31 CONECT C30 4 C31 O29 1H30 2H30 CONECT O29 2 C30 C28 CONECT C28 4 O29 C27 1H28 2H28 CONECT C27 4 N26 C28 1H27 2H27 CONECT H13 1 C13 CONECT H12 1 C12 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H10 1 N10 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H7 1 C7 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H2 1 C2 END HET L11 56 HETNAM L11 N-[4-CHLORO-3-(PYRIDIN-3-YLOXYMETHYL)-PHENYL]-3-FLUORO- FORMUL L11 C23 H25 N3 O3 CL1 F1 RESIDUE L12 31 CONECT C4 3 C5 C21 C11 CONECT C5 4 C4 C6 1H5C 2H5C CONECT C6 4 C5 C7 1H6C 2H6C 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 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT H11 1 C11 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H20 1 C20 CONECT H28 1 C28 CONECT H24 1 C24 CONECT HA 1 N11 CONECT H26 1 C26 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 L17 55 CONECT C8 3 C2 C6 H8 CONECT C2 3 C8 C11 N1 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 1H1 2H1 CONECT N18 3 C1 C21 H18 CONECT C21 3 N18 C3 N2 CONECT N2 3 C21 C10 O28 CONECT C10 3 N2 C33 C24 CONECT C24 3 C10 CL2 C25 CONECT C25 3 C24 C3 H25 CONECT C3 3 C21 C25 H3 CONECT O28 2 N2 H28 CONECT CL2 1 C24 CONECT C33 4 C10 C34 1H33 2H33 CONECT C34 3 C33 N37 O38 CONECT N37 3 C34 C39 H37 CONECT O38 1 C34 CONECT C39 4 N37 C7 C40 H39 CONECT C40 3 C39 C50 C43 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 2 N1 HO1 CONECT C7 4 C39 1H7 2H7 3H7 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT H39 1 C39 CONECT H37 1 N37 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT H25 1 C25 CONECT H3 1 C3 CONECT H18 1 N18 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HO1 1 O1 CONECT H28 1 O28 CONECT H50 1 C50 CONECT H9 1 C9 CONECT H45 1 C45 CONECT H43 1 C43 END HET L17 55 HETSYN L17 2-(3-CHLORO-6-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-YL) HETSYN 2 L17 ETHYL]AMINO}-1-OXIDOPYRIDIN-2-YL)-N-[1-(3- HETSYN 3 L17 CHLOROPHENYL)ETHYL]ACETAMIDE HETNAM L17 L17 FORMUL L17 C22 H22 N4 O3 CL2 F2 RESIDUE L1A 98 CONECT C1 3 C6 H1 C2 CONECT C2 3 C1 H2 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C9 C5 CONECT C5 3 C4 H5 C6 CONECT C6 3 C1 C5 H6 CONECT N1 3 C14 HN1 C7 CONECT C7 3 N1 O1 C8 CONECT C8 4 C7 H8 N2 C9 CONECT C9 4 C4 C8 1H9 2H9 CONECT O1 1 C7 CONECT N2 3 C8 HN2 S2 CONECT C10 3 N3 O2 C14 CONECT N3 3 C10 C16 HN3 CONECT C11 3 C12 H11 S1 CONECT C12 3 C11 C13 N5 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 N1 C10 C13 H14 CONECT S1 2 C11 C15 CONECT N4 3 C15 1HN4 2HN4 CONECT C15 3 S1 N4 N5 CONECT N5 2 C12 C15 CONECT O2 1 C10 CONECT C16 4 N3 C18 H16 C17 CONECT C17 4 C16 1H17 2H17 C29 CONECT C18 4 C16 C19 H18 O3 CONECT C19 4 C18 O4 H19 C20 CONECT C20 4 C19 1H20 2H20 C21 CONECT C21 4 C20 H21 C22 C23 CONECT C22 4 C21 1H22 2H22 3H22 CONECT C23 4 C21 1H23 2H23 3H23 CONECT O3 2 C18 HO3 CONECT O4 2 C19 HO4 CONECT O5 2 C27 C24 CONECT C24 4 O5 1H24 2H24 C25 CONECT C25 4 C24 N6 1H25 2H25 CONECT S2 4 N2 O6 O7 N6 CONECT N6 3 C25 S2 C26 CONECT C26 4 N6 1H26 2H26 C27 CONECT C27 4 O5 C26 1H27 2H27 CONECT O6 1 S2 CONECT O7 1 S2 CONECT C28 4 C33 C29 1H28 2H28 CONECT C29 4 C17 C28 H29 C30 CONECT C30 4 C29 1H30 2H30 C31 CONECT C31 3 C30 H31 C32 CONECT C32 3 C31 H32 C33 CONECT C33 4 C28 C32 1H33 2H33 CONECT HO4 1 O4 CONECT H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT H18 1 C18 CONECT HO3 1 O3 CONECT H16 1 C16 CONECT HN3 1 N3 CONECT H14 1 C14 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT HN2 1 N2 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H11 1 C11 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H28 1 C28 CONECT 2H28 1 C28 END HET L1A 98 HETNAM L1A N-(MORPHOLIN-4-YLSULFONYL)-L-PHENYLALANYL-3-(2-AMINO- HETNAM 2 L1A 1,3-THIAZOL-4-YL)-N-{(1R,2R,3S)-1-[(1R)-CYCLOHEX-3-EN- HETNAM 3 L1A 1-YLMETHYL]-2,3-DIHYDROXY-5-METHYLHEXYL}-L-ALANINAMIDE FORMUL L1A C33 H50 N6 O7 S2 RESIDUE L1B 49 CONECT C1 3 C4 N1 N3 CONECT N1 2 C1 C2 CONECT C2 3 N1 N4 N2 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 C5 CONECT C4 3 C1 C3 C12 CONECT N3 3 C1 1HN3 2HN3 CONECT N4 3 C2 1HN4 2HN4 CONECT C5 4 C3 1H5 2H5 C6 CONECT C6 4 C5 1H6 2H6 3H6 CONECT C7 3 C12 H7 C8 CONECT C8 3 C7 H8 C9 CONECT C9 3 C8 C13 C10 CONECT C10 3 C9 N5 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C4 C7 C11 CONECT C13 3 C9 H13 C14 CONECT C14 3 C13 H14 C15 CONECT C15 3 C14 H15 N5 CONECT N5 3 C10 C15 C16 CONECT C16 4 N5 1H16 2H16 C17 CONECT C17 4 C16 1H17 2H17 C18 CONECT C18 4 C17 1H18 2H18 O1 CONECT O1 2 C18 C19 CONECT C19 4 O1 1H19 2H19 3H19 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H11 1 C11 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 END HET L1B 49 HETNAM L1B 7-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-1-(3- HETNAM 2 L1B METHOXYPROPYL)QUINOLINIUM FORMUL L1B C19 H24 N5 O1 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 1H5N 2H5N 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 1H13 2H13 CONECT C14 4 C10 C17 1H14 2H14 CONECT N6 3 C12 C18 HA CONECT C15 4 O1 1H15 2H15 3H15 CONECT C16 4 C13 C19 1H16 2H16 CONECT C17 4 C14 C19 1H17 2H17 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 C23 C22 CONECT N8 3 C20 C24 C25 CONECT C21 3 C20 C26 H21 CONECT C22 4 N7 C27 1H22 2H22 CONECT C23 4 N7 C28 1H23 2H23 CONECT C24 3 N8 C26 C29 CONECT C25 4 N8 1H25 2H25 3H25 CONECT C26 3 C21 C24 C30 CONECT C27 4 C22 N9 1H27 2H27 CONECT C28 4 C23 N9 1H28 2H28 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 1H33 2H33 3H33 CONECT H6 1 C6 CONECT H7 1 C7 CONECT 1H5N 1 N5 CONECT 2H5N 1 N5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT HA 1 N6 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 END HET L1G 83 HETNAM L1G N-(4-{4-AMINO-1-[4-(4-METHYLPIPERAZIN-1-YL)-TRANS- HETNAM 2 L1G CYCLOHEXYL]-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2- HETNAM 3 L1G METHOXYPHENYL)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE FORMUL L1G C33 H39 N9 O2 RESIDUE L1P 139 CONECT C1 4 C2 O1 2H1 1H1 CONECT O1 2 C1 C11 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 C41 CONECT C3 4 C2 O3 2H3 1H3 CONECT O3 2 C3 P CONECT P 4 O3 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT C11 4 O1 C12 2H11 1H11 CONECT C12 4 C11 C13 2H12 1H12 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 3H14 2H14 1H14 CONECT C15 4 C13 C16 2H15 1H15 CONECT C16 4 C15 C17 2H16 1H16 CONECT C17 4 C16 C18 2H17 1H17 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 3H19 2H19 1H19 CONECT C20 4 C18 C21 2H20 1H20 CONECT C21 4 C20 C22 2H21 1H21 CONECT C22 4 C21 C23 2H22 1H22 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 3H24 2H24 1H24 CONECT C25 4 C23 C26 2H25 1H25 CONECT C26 4 C25 C27 2H26 1H26 CONECT C27 4 C26 C28 2H27 1H27 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 3H29 2H29 1H29 CONECT C30 4 C28 3H30 2H30 1H30 CONECT C41 4 O2 C42 2H41 1H41 CONECT C42 4 C41 C43 2H42 1H42 CONECT C43 4 C42 C44 C45 H43 CONECT C44 4 C43 3H44 2H44 1H44 CONECT C45 4 C43 C46 2H45 1H45 CONECT C46 4 C45 C47 2H46 1H46 CONECT C47 4 C46 C48 2H47 1H47 CONECT C48 4 C47 C49 C50 H48 CONECT C49 4 C48 3H49 2H49 1H49 CONECT C50 4 C48 C51 2H50 1H50 CONECT C51 4 C50 C52 2H51 1H51 CONECT C52 4 C51 C53 2H52 1H52 CONECT C53 4 C52 C54 C55 H53 CONECT C54 4 C53 3H54 2H54 1H54 CONECT C55 4 C53 C56 2H55 1H55 CONECT C56 4 C55 C57 2H56 1H56 CONECT C57 4 C56 C58 2H57 1H57 CONECT C58 4 C57 C59 C60 H58 CONECT C59 4 C58 3H59 2H59 1H59 CONECT C60 4 C58 3H60 2H60 1H60 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 2H1 1 C1 CONECT 1H1 1 C1 CONECT H2 1 C2 CONECT 2H3 1 C3 CONECT 1H3 1 C3 CONECT 2H11 1 C11 CONECT 1H11 1 C11 CONECT 2H12 1 C12 CONECT 1H12 1 C12 CONECT H13 1 C13 CONECT 3H14 1 C14 CONECT 2H14 1 C14 CONECT 1H14 1 C14 CONECT 2H15 1 C15 CONECT 1H15 1 C15 CONECT 2H16 1 C16 CONECT 1H16 1 C16 CONECT 2H17 1 C17 CONECT 1H17 1 C17 CONECT H18 1 C18 CONECT 3H19 1 C19 CONECT 2H19 1 C19 CONECT 1H19 1 C19 CONECT 2H20 1 C20 CONECT 1H20 1 C20 CONECT 2H21 1 C21 CONECT 1H21 1 C21 CONECT 2H22 1 C22 CONECT 1H22 1 C22 CONECT H23 1 C23 CONECT 3H24 1 C24 CONECT 2H24 1 C24 CONECT 1H24 1 C24 CONECT 2H25 1 C25 CONECT 1H25 1 C25 CONECT 2H26 1 C26 CONECT 1H26 1 C26 CONECT 2H27 1 C27 CONECT 1H27 1 C27 CONECT H28 1 C28 CONECT 3H29 1 C29 CONECT 2H29 1 C29 CONECT 1H29 1 C29 CONECT 3H30 1 C30 CONECT 2H30 1 C30 CONECT 1H30 1 C30 CONECT 2H41 1 C41 CONECT 1H41 1 C41 CONECT 2H42 1 C42 CONECT 1H42 1 C42 CONECT H43 1 C43 CONECT 3H44 1 C44 CONECT 2H44 1 C44 CONECT 1H44 1 C44 CONECT 2H45 1 C45 CONECT 1H45 1 C45 CONECT 2H46 1 C46 CONECT 1H46 1 C46 CONECT 2H47 1 C47 CONECT 1H47 1 C47 CONECT H48 1 C48 CONECT 3H49 1 C49 CONECT 2H49 1 C49 CONECT 1H49 1 C49 CONECT 2H50 1 C50 CONECT 1H50 1 C50 CONECT 2H51 1 C51 CONECT 1H51 1 C51 CONECT 2H52 1 C52 CONECT 1H52 1 C52 CONECT H53 1 C53 CONECT 3H54 1 C54 CONECT 2H54 1 C54 CONECT 1H54 1 C54 CONECT 2H55 1 C55 CONECT 1H55 1 C55 CONECT 2H56 1 C56 CONECT 1H56 1 C56 CONECT 2H57 1 C57 CONECT 1H57 1 C57 CONECT H58 1 C58 CONECT 3H59 1 C59 CONECT 2H59 1 C59 CONECT 1H59 1 C59 CONECT 3H60 1 C60 CONECT 2H60 1 C60 CONECT 1H60 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 L24 57 CONECT N2A 3 C2 1HN2 2HN2 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 1H8 2H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C5 C9 1H10 2H10 CONECT C11 4 C9 C12 1H11 2H11 CONECT C12 4 C11 C1B 1H12 2H12 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 1HB 2HB CONECT CG 4 CB CD 1HG 2HG 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 1HN2 1 N2A CONECT 2HN2 1 N2A CONECT HO4 1 O4A CONECT HN7 1 N7 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 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 HXT 1 OXT CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT HE2 1 OE2 END HET L24 57 HETSYN L24 LY249543 HETNAM L24 [[[2-AMINO-5,6,7,8-TETRAHYDRO-4-HYDROXY-PYRIDO[2,3-D] HETNAM 2 L24 PYRIMIDIN-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- HETNAM 2 L27 TETRAHYDRO- ISOQUINOLIN-4-YL)-2,3-DIHYDRO-1H-PYRROL-2- HETNAM 3 L27 YL]-2- HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN- HETNAM 4 L27 3-YL ESTER FORMUL L27 C35 H37 N3 O6 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 1H5N 2H5N 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 1H13 2H13 CONECT C14 4 C10 C17 1H14 2H14 CONECT N6 3 C12 C18 HA CONECT C15 4 O1 1H15 2H15 3H15 CONECT C16 4 C13 C19 1H16 2H16 CONECT C17 4 C14 C19 1H17 2H17 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 1H22 2H22 CONECT C23 4 N7 C28 1H23 2H23 CONECT C24 3 N8 C26 C29 CONECT C25 4 N8 1H25 2H25 3H25 CONECT C26 3 C21 C24 C30 CONECT C27 4 C22 N9 1H27 2H27 CONECT C28 4 C23 N9 1H28 2H28 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 1H34 2H34 3H34 CONECT O3 1 C33 CONECT H6 1 C6 CONECT H7 1 C7 CONECT 1H5N 1 N5 CONECT 2H5N 1 N5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT HA 1 N6 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H19 1 C19 CONECT H21 1 C21 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 END HET L2G 85 HETNAM L2G N-(4-{1-[4-(4-ACETYLPIPERAZIN-1-YL)-TRANS-CYCLOHEXYL]- HETNAM 2 L2G 4-AMINO-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2- HETNAM 3 L2G METHOXYPHENYL)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE FORMUL L2G C34 H39 N9 O3 RESIDUE L2P 134 CONECT C1 4 C2 O1 2H1 1H1 CONECT O1 2 C1 C11 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 C41 CONECT C3 4 C2 O3 2H3 1H3 CONECT O3 2 C3 H3O CONECT C11 4 O1 C12 2H11 1H11 CONECT C12 4 C11 C13 2H12 1H12 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 3H14 2H14 1H14 CONECT C15 4 C13 C16 2H15 1H15 CONECT C16 4 C15 C17 2H16 1H16 CONECT C17 4 C16 C18 2H17 1H17 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 3H19 2H19 1H19 CONECT C20 4 C18 C21 2H20 1H20 CONECT C21 4 C20 C22 2H21 1H21 CONECT C22 4 C21 C23 2H22 1H22 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 3H24 2H24 1H24 CONECT C25 4 C23 C26 2H25 1H25 CONECT C26 4 C25 C27 2H26 1H26 CONECT C27 4 C26 C28 2H27 1H27 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 3H29 2H29 1H29 CONECT C30 4 C28 3H30 2H30 1H30 CONECT C41 4 O2 C42 2H41 1H41 CONECT C42 4 C41 C43 2H42 1H42 CONECT C43 4 C42 C44 C45 H43 CONECT C44 4 C43 3H44 2H44 1H44 CONECT C45 4 C43 C46 2H45 1H45 CONECT C46 4 C45 C47 2H46 1H46 CONECT C47 4 C46 C48 2H47 1H47 CONECT C48 4 C47 C49 C50 H48 CONECT C49 4 C48 3H49 2H49 1H49 CONECT C50 4 C48 C51 2H50 1H50 CONECT C51 4 C50 C52 2H51 1H51 CONECT C52 4 C51 C53 2H52 1H52 CONECT C53 4 C52 C54 C55 H53 CONECT C54 4 C53 3H54 2H54 1H54 CONECT C55 4 C53 C56 2H55 1H55 CONECT C56 4 C55 C57 2H56 1H56 CONECT C57 4 C56 C58 2H57 1H57 CONECT C58 4 C57 C59 C60 H58 CONECT C59 4 C58 3H59 2H59 1H59 CONECT C60 4 C58 3H60 2H60 1H60 CONECT H3O 1 O3 CONECT 2H1 1 C1 CONECT 1H1 1 C1 CONECT H2 1 C2 CONECT 2H3 1 C3 CONECT 1H3 1 C3 CONECT 2H11 1 C11 CONECT 1H11 1 C11 CONECT 2H12 1 C12 CONECT 1H12 1 C12 CONECT H13 1 C13 CONECT 3H14 1 C14 CONECT 2H14 1 C14 CONECT 1H14 1 C14 CONECT 2H15 1 C15 CONECT 1H15 1 C15 CONECT 2H16 1 C16 CONECT 1H16 1 C16 CONECT 2H17 1 C17 CONECT 1H17 1 C17 CONECT H18 1 C18 CONECT 3H19 1 C19 CONECT 2H19 1 C19 CONECT 1H19 1 C19 CONECT 2H20 1 C20 CONECT 1H20 1 C20 CONECT 2H21 1 C21 CONECT 1H21 1 C21 CONECT 2H22 1 C22 CONECT 1H22 1 C22 CONECT H23 1 C23 CONECT 3H24 1 C24 CONECT 2H24 1 C24 CONECT 1H24 1 C24 CONECT 2H25 1 C25 CONECT 1H25 1 C25 CONECT 2H26 1 C26 CONECT 1H26 1 C26 CONECT 2H27 1 C27 CONECT 1H27 1 C27 CONECT H28 1 C28 CONECT 3H29 1 C29 CONECT 2H29 1 C29 CONECT 1H29 1 C29 CONECT 3H30 1 C30 CONECT 2H30 1 C30 CONECT 1H30 1 C30 CONECT 2H41 1 C41 CONECT 1H41 1 C41 CONECT 2H42 1 C42 CONECT 1H42 1 C42 CONECT H43 1 C43 CONECT 3H44 1 C44 CONECT 2H44 1 C44 CONECT 1H44 1 C44 CONECT 2H45 1 C45 CONECT 1H45 1 C45 CONECT 2H46 1 C46 CONECT 1H46 1 C46 CONECT 2H47 1 C47 CONECT 1H47 1 C47 CONECT H48 1 C48 CONECT 3H49 1 C49 CONECT 2H49 1 C49 CONECT 1H49 1 C49 CONECT 2H50 1 C50 CONECT 1H50 1 C50 CONECT 2H51 1 C51 CONECT 1H51 1 C51 CONECT 2H52 1 C52 CONECT 1H52 1 C52 CONECT H53 1 C53 CONECT 3H54 1 C54 CONECT 2H54 1 C54 CONECT 1H54 1 C54 CONECT 2H55 1 C55 CONECT 1H55 1 C55 CONECT 2H56 1 C56 CONECT 1H56 1 C56 CONECT 2H57 1 C57 CONECT 1H57 1 C57 CONECT H58 1 C58 CONECT 3H59 1 C59 CONECT 2H59 1 C59 CONECT 1H59 1 C59 CONECT 3H60 1 C60 CONECT 2H60 1 C60 CONECT 1H60 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 1HN2 2HN2 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 1H7 2H7 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 1H9 2H9 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 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT C 3 CA OXT O CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN2 1 N2A CONECT 2HN2 1 N2A CONECT HO4 1 O4A CONECT HN8 1 N8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H6 1 C6 CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT HN 1 N CONECT HXT 1 OXT CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT HE2 1 OE2 END HET L34 55 HETSYN L34 LY345899 HETNAM L34 4-(7-AMINO-9-HYDROXY-1-OXO-3,3A,4,5-TETRAHYDRO-2,5,6, HETNAM 2 L34 8,9B-PENTAAZA-CYCLOPENTA[A]NAPHTHALEN-2-YL)- HETNAM 3 L34 PHENYLCARBONYL-GLUTAMIC ACID FORMUL L34 C20 H21 N7 O7 RESIDUE L35 41 CONECT C1 3 N1 C6 C2 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 N2 O1 N1 CONECT C8 3 O2 C13 C9 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 O2 C17 CONECT C15 4 C14 1H15 2H15 3H15 CONECT C16 4 C14 1H16 2H16 3H16 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 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H9 1 C9 CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H2 1 C2 CONECT HO3 1 O3 END HET L35 41 HETNAM L35 2-[4-({[(3,5-DICHLOROPHENYL)AMINO]CARBONYL}AMINO) HETNAM 2 L35 PHENOXY]-2-METHYLPROPANOIC ACID FORMUL L35 C17 H16 N2 O4 CL2 RESIDUE L37 50 CONECT N2A 3 C2 1HN2 2HN2 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 1HN5 2HN5 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 1HB 2HB CONECT CG 4 CB CD 1HG 2HG 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 1HN2 1 N2A CONECT 2HN2 1 N2A CONECT HO4 1 O4A CONECT 1HN5 1 N5A CONECT 2HN5 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 HXT 1 OXT CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT HE2 1 OE2 END HET L37 50 HETSYN L37 LY374571 HETNAM L37 [[N'-(2,5-DIAMINO-6-HYDROXY-PYRIMIDIN-4-YL)-UREAYL]- HETNAM 2 L37 PHEN-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 1H5N 2H5N 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 1H13 2H13 CONECT C14 4 C17 O3 1H14 2H14 CONECT N6 3 C12 C18 HA CONECT C15 4 O1 1H15 2H15 3H15 CONECT C16 4 C13 C19 1H16 2H16 CONECT C17 4 C14 C19 1H17 2H17 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 1H22 2H22 CONECT C23 4 N7 C28 1H23 2H23 CONECT C24 3 N8 C26 C29 CONECT C25 4 N8 1H25 2H25 3H25 CONECT C26 3 C21 C24 C30 CONECT C27 4 C22 C10 1H27 2H27 CONECT C28 4 C23 C10 1H28 2H28 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 1H5N 1 N5 CONECT 2H5N 1 N5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HA 1 N6 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H19 1 C19 CONECT H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 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- HETNAM 3 L3G METHOXYPHENYL)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE FORMUL L3G C32 H36 N8 O3 RESIDUE L3P 153 CONECT C1 4 C2 O1 2H1 1H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 2H3 1H3 CONECT C4 4 C5 O4 2H4 1H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 2H6 1H6 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 6HOP CONECT P1 4 O3 O4 O1P O2P CONECT P2 4 O6 O4P O5P O6P CONECT C11 4 O1 C12 2H11 1H11 CONECT C12 4 C11 C13 2H12 1H12 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 3H14 2H14 1H14 CONECT C15 4 C13 C16 2H15 1H15 CONECT C16 4 C15 C17 2H16 1H16 CONECT C17 4 C16 C18 2H17 1H17 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 3H19 2H19 1H19 CONECT C20 4 C18 C21 2H20 1H20 CONECT C21 4 C20 C22 2H21 1H21 CONECT C22 4 C21 C23 2H22 1H22 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 3H24 2H24 1H24 CONECT C25 4 C23 C26 2H25 1H25 CONECT C26 4 C25 C27 2H26 1H26 CONECT C27 4 C26 C28 2H27 1H27 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 3H29 2H29 1H29 CONECT C30 4 C28 3H30 2H30 1H30 CONECT C41 4 O2 C42 2H41 1H41 CONECT C42 4 C41 C43 2H42 1H42 CONECT C43 4 C42 C44 C45 H43 CONECT C44 4 C43 3H44 2H44 1H44 CONECT C45 4 C43 C46 2H45 1H45 CONECT C46 4 C45 C47 2H46 1H46 CONECT C47 4 C46 C48 2H47 1H47 CONECT C48 4 C47 C49 C50 H48 CONECT C49 4 C48 3H49 2H49 1H49 CONECT C50 4 C48 C51 2H50 1H50 CONECT C51 4 C50 C52 2H51 1H51 CONECT C52 4 C51 C53 2H52 1H52 CONECT C53 4 C52 C54 C55 H53 CONECT C54 4 C53 3H54 2H54 1H54 CONECT C55 4 C53 C56 2H55 1H55 CONECT C56 4 C55 C57 2H56 1H56 CONECT C57 4 C56 C58 2H57 1H57 CONECT C58 4 C57 C59 C60 H58 CONECT C59 4 C58 3H59 2H59 1H59 CONECT C60 4 C58 3H60 2H60 1H60 CONECT H5O 1 O5 CONECT 6HOP 1 O6P CONECT 2H1 1 C1 CONECT 1H1 1 C1 CONECT H2 1 C2 CONECT 2H3 1 C3 CONECT 1H3 1 C3 CONECT 2H4 1 C4 CONECT 1H4 1 C4 CONECT H5 1 C5 CONECT 2H6 1 C6 CONECT 1H6 1 C6 CONECT 2H11 1 C11 CONECT 1H11 1 C11 CONECT 2H12 1 C12 CONECT 1H12 1 C12 CONECT H13 1 C13 CONECT 3H14 1 C14 CONECT 2H14 1 C14 CONECT 1H14 1 C14 CONECT 2H15 1 C15 CONECT 1H15 1 C15 CONECT 2H16 1 C16 CONECT 1H16 1 C16 CONECT 2H17 1 C17 CONECT 1H17 1 C17 CONECT H18 1 C18 CONECT 3H19 1 C19 CONECT 2H19 1 C19 CONECT 1H19 1 C19 CONECT 2H20 1 C20 CONECT 1H20 1 C20 CONECT 2H21 1 C21 CONECT 1H21 1 C21 CONECT 2H22 1 C22 CONECT 1H22 1 C22 CONECT H23 1 C23 CONECT 3H24 1 C24 CONECT 2H24 1 C24 CONECT 1H24 1 C24 CONECT 2H25 1 C25 CONECT 1H25 1 C25 CONECT 2H26 1 C26 CONECT 1H26 1 C26 CONECT 2H27 1 C27 CONECT 1H27 1 C27 CONECT H28 1 C28 CONECT 3H29 1 C29 CONECT 2H29 1 C29 CONECT 1H29 1 C29 CONECT 3H30 1 C30 CONECT 2H30 1 C30 CONECT 1H30 1 C30 CONECT 2H41 1 C41 CONECT 1H41 1 C41 CONECT 2H42 1 C42 CONECT 1H42 1 C42 CONECT H43 1 C43 CONECT 3H44 1 C44 CONECT 2H44 1 C44 CONECT 1H44 1 C44 CONECT 2H45 1 C45 CONECT 1H45 1 C45 CONECT 2H46 1 C46 CONECT 1H46 1 C46 CONECT 2H47 1 C47 CONECT 1H47 1 C47 CONECT H48 1 C48 CONECT 3H49 1 C49 CONECT 2H49 1 C49 CONECT 1H49 1 C49 CONECT 2H50 1 C50 CONECT 1H50 1 C50 CONECT 2H51 1 C51 CONECT 1H51 1 C51 CONECT 2H52 1 C52 CONECT 1H52 1 C52 CONECT H53 1 C53 CONECT 3H54 1 C54 CONECT 2H54 1 C54 CONECT 1H54 1 C54 CONECT 2H55 1 C55 CONECT 1H55 1 C55 CONECT 2H56 1 C56 CONECT 1H56 1 C56 CONECT 2H57 1 C57 CONECT 1H57 1 C57 CONECT H58 1 C58 CONECT 3H59 1 C59 CONECT 2H59 1 C59 CONECT 1H59 1 C59 CONECT 3H60 1 C60 CONECT 2H60 1 C60 CONECT 1H60 1 C60 END HET L3P 153 HETNAM L3P 2,3-DI-O-PHYTANLY-3-SN-GLYCERO-1-PHOSPHORYL-3'-SN- HETNAM 2 L3P GLYCEROL-1'-PHOSPHATE FORMUL L3P C46 H94 O11 P2 2- RESIDUE L47 37 CONECT C1 3 C2 H1 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C11 C4 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 C18 H14 C15 CONECT C15 4 C11 C14 1H15 2H15 CONECT C18 3 C14 C26 C30 CONECT C20 3 N13 O25 C21 CONECT C21 4 C20 1H21 2H21 3H21 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 O36 C30 CONECT C30 3 C18 C29 H30 CONECT CL35 1 C4 CONECT O36 2 C29 H36 CONECT H36 1 O36 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H30 1 C30 CONECT H14 1 C14 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 END HET L47 37 HETNAM L47 3-[(5S)-1-ACETYL-3-(2-CHLOROPHENYL)-4,5-DIHYDRO-1H- HETNAM 2 L47 PYRAZOL-5-YL]PHENOL FORMUL L47 C17 H15 N2 O2 CL1 RESIDUE L4G 68 CONECT C5 3 C11 C10 C2 CONECT C6 3 C12 C2 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 C16 C24 H21 CONECT C22 3 C17 S25 C18 CONECT C24 3 C20 C21 O26 CONECT C1 3 C2 O4 C3 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 1H27 2H27 3H27 CONECT O28 1 S25 CONECT O29 1 S25 CONECT C30 4 O26 C31 1H30 2H30 CONECT C31 4 C30 N32 1H31 2H31 CONECT N32 3 C31 C34 C33 CONECT C33 4 N32 C35 1H33 2H33 CONECT C34 4 N32 C36 1H34 2H34 CONECT C35 4 C33 C37 1H35 2H35 CONECT C36 4 C34 C37 1H36 2H36 CONECT C37 4 C35 C36 1H37 2H37 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT H18 1 C18 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H21 1 C21 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT H20 1 C20 CONECT H15 1 C15 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H23 1 O23 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H6 1 C6 END HET L4G 68 HETNAM L4G 6-(4-METHYLSULFONYL-PHENYL)-5-[4-(2-PIPERIDIN-1- HETNAM 2 L4G YLETHOXY)PHENOXY]NAPHTHALEN-2-OL FORMUL L4G C30 H31 N1 O5 S1 RESIDUE L4P 150 CONECT C1 4 C2 O1 2H1 1H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 2H3 1H3 CONECT C4 4 C5 O4 2H4 1H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 2H6 1H6 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 2HOP CONECT P1 4 O3 O4 O1P O2P CONECT C11 4 O1 C12 2H11 1H11 CONECT C12 4 C11 C13 2H12 1H12 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 3H14 2H14 1H14 CONECT C15 4 C13 C16 2H15 1H15 CONECT C16 4 C15 C17 2H16 1H16 CONECT C17 4 C16 C18 2H17 1H17 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 3H19 2H19 1H19 CONECT C20 4 C18 C21 2H20 1H20 CONECT C21 4 C20 C22 2H21 1H21 CONECT C22 4 C21 C23 2H22 1H22 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 3H24 2H24 1H24 CONECT C25 4 C23 C26 2H25 1H25 CONECT C26 4 C25 C27 2H26 1H26 CONECT C27 4 C26 C28 2H27 1H27 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 3H29 2H29 1H29 CONECT C30 4 C28 3H30 2H30 1H30 CONECT C41 4 O2 C42 2H41 1H41 CONECT C42 4 C41 C43 2H42 1H42 CONECT C43 4 C42 C44 C45 H43 CONECT C44 4 C43 3H44 2H44 1H44 CONECT C45 4 C43 C46 2H45 1H45 CONECT C46 4 C45 C47 2H46 1H46 CONECT C47 4 C46 C48 2H47 1H47 CONECT C48 4 C47 C49 C50 H48 CONECT C49 4 C48 3H49 2H49 1H49 CONECT C50 4 C48 C51 2H50 1H50 CONECT C51 4 C50 C52 2H51 1H51 CONECT C52 4 C51 C53 2H52 1H52 CONECT C53 4 C52 C54 C55 H53 CONECT C54 4 C53 3H54 2H54 1H54 CONECT C55 4 C53 C56 2H55 1H55 CONECT C56 4 C55 C57 2H56 1H56 CONECT C57 4 C56 C58 2H57 1H57 CONECT C58 4 C57 C59 C60 H58 CONECT C59 4 C58 3H59 2H59 1H59 CONECT C60 4 C58 3H60 2H60 1H60 CONECT H5O 1 O5 CONECT H6O 1 O6 CONECT 2H1 1 C1 CONECT 1H1 1 C1 CONECT H2 1 C2 CONECT 2H3 1 C3 CONECT 1H3 1 C3 CONECT 2H4 1 C4 CONECT 1H4 1 C4 CONECT H5 1 C5 CONECT 2H6 1 C6 CONECT 1H6 1 C6 CONECT 2H11 1 C11 CONECT 1H11 1 C11 CONECT 2H12 1 C12 CONECT 1H12 1 C12 CONECT H13 1 C13 CONECT 3H14 1 C14 CONECT 2H14 1 C14 CONECT 1H14 1 C14 CONECT 2H15 1 C15 CONECT 1H15 1 C15 CONECT 2H16 1 C16 CONECT 1H16 1 C16 CONECT 2H17 1 C17 CONECT 1H17 1 C17 CONECT H18 1 C18 CONECT 3H19 1 C19 CONECT 2H19 1 C19 CONECT 1H19 1 C19 CONECT 2H20 1 C20 CONECT 1H20 1 C20 CONECT 2H21 1 C21 CONECT 1H21 1 C21 CONECT 2H22 1 C22 CONECT 1H22 1 C22 CONECT H23 1 C23 CONECT 3H24 1 C24 CONECT 2H24 1 C24 CONECT 1H24 1 C24 CONECT 2H25 1 C25 CONECT 1H25 1 C25 CONECT 2H26 1 C26 CONECT 1H26 1 C26 CONECT 2H27 1 C27 CONECT 1H27 1 C27 CONECT H28 1 C28 CONECT 3H29 1 C29 CONECT 2H29 1 C29 CONECT 1H29 1 C29 CONECT 3H30 1 C30 CONECT 2H30 1 C30 CONECT 1H30 1 C30 CONECT 2H41 1 C41 CONECT 1H41 1 C41 CONECT 2H42 1 C42 CONECT 1H42 1 C42 CONECT H43 1 C43 CONECT 3H44 1 C44 CONECT 2H44 1 C44 CONECT 1H44 1 C44 CONECT 2H45 1 C45 CONECT 1H45 1 C45 CONECT 2H46 1 C46 CONECT 1H46 1 C46 CONECT 2H47 1 C47 CONECT 1H47 1 C47 CONECT H48 1 C48 CONECT 3H49 1 C49 CONECT 2H49 1 C49 CONECT 1H49 1 C49 CONECT 2H50 1 C50 CONECT 1H50 1 C50 CONECT 2H51 1 C51 CONECT 1H51 1 C51 CONECT 2H52 1 C52 CONECT 1H52 1 C52 CONECT H53 1 C53 CONECT 3H54 1 C54 CONECT 2H54 1 C54 CONECT 1H54 1 C54 CONECT 2H55 1 C55 CONECT 1H55 1 C55 CONECT 2H56 1 C56 CONECT 1H56 1 C56 CONECT 2H57 1 C57 CONECT 1H57 1 C57 CONECT H58 1 C58 CONECT 3H59 1 C59 CONECT 2H59 1 C59 CONECT 1H59 1 C59 CONECT 3H60 1 C60 CONECT 2H60 1 C60 CONECT 1H60 1 C60 CONECT 2HOP 1 O2P END HET L4P 150 HETSYN L4P 2,3-DI-O-PHYTANLY-3-SN-GLYCERO-1-PHOSPHORYL-3'-SN- HETSYN 2 L4P GLYCEROL 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 1H1 2H1 CONECT C2 4 C1 C3 N3 1H2 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 1H5 2H5 3H5 CONECT C6 4 C4 1H6 2H6 3H6 CONECT C7 4 C4 1H7 2H7 3H7 CONECT N3 3 C2 C8 C10 CONECT C8 4 N3 C9 1H8 2H8 CONECT C9 4 N1 C8 1H9 2H9 CONECT C10 4 N3 C11 1H10 2H10 CONECT C11 4 C10 O2 C12 1H11 CONECT O2 2 C11 H2 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C21 1H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 1H16 CONECT C17 3 C16 C18 1H17 CONECT C18 3 C17 C19 1H18 CONECT C19 3 C18 C20 1H19 CONECT C20 3 C15 C19 1H20 CONECT C21 3 C13 O3 N4 CONECT O3 1 C21 CONECT N4 3 C21 C22 H3 CONECT C22 4 N4 C23 C30 1H22 CONECT C23 4 C22 O4 C24 1H23 CONECT O4 2 C23 H4 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 1H26 CONECT C27 3 C26 C28 1H27 CONECT C28 3 C27 C29 1H28 CONECT C29 3 C28 C30 1H29 CONECT C30 3 C22 C25 C29 CONECT C31 4 N1 C38 1H31 2H31 CONECT C32 3 C33 C37 1H32 CONECT C33 3 C32 C34 1H33 CONECT C34 3 C33 C35 O5 CONECT C35 3 C34 C36 C39 CONECT C36 3 C35 C37 1H36 CONECT C37 3 C32 C36 1H37 CONECT O5 2 C34 C38 CONECT C38 3 C31 O5 C39 CONECT C39 3 C35 C38 1H39 CONECT H1 1 N2 CONECT H2 1 O2 CONECT H3 1 N4 CONECT H4 1 O4 CONECT 1H37 1 C37 CONECT 1H32 1 C32 CONECT 1H33 1 C33 CONECT 1H36 1 C36 CONECT 1H39 1 C39 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H16 1 C16 CONECT 1H17 1 C17 CONECT 1H18 1 C18 CONECT 1H19 1 C19 CONECT 1H20 1 C20 CONECT 1H22 1 C22 CONECT 1H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H26 1 C26 CONECT 1H27 1 C27 CONECT 1H28 1 C28 CONECT 1H29 1 C29 END HET L75 96 HETSYN L75 L-756,423 HETNAM L75 N-[2(R)-HYDROXY-1(S)-INDANYL]-2(R)-PHENYLMETHYL-4(S)- HETNAM 2 L75 HYDROXY-5-[4-[2-BENZOFURANYLMETHYL]-2(S)-[TERT- HETNAM 3 L75 BUTYLAMINOCARBONYL]-PIPERAZINYL]-PENTANEAMIDE FORMUL L75 C39 H48 N4 O5 RESIDUE L79 58 CONECT C 4 C3 C1 1H 2H CONECT C1 4 C C4 H1 O CONECT O 2 C1 C2 CONECT C2 4 O H2 C11 C3 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 C25 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C19 C15 CONECT C15 4 C14 C17 C18 C16 CONECT C16 4 C15 1H16 2H16 C22 CONECT C17 4 C15 1H17 2H17 3H17 CONECT C18 4 C15 1H18 2H18 3H18 CONECT C19 3 C14 C24 C20 CONECT C20 4 C19 C22 C21 C23 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C22 4 C16 C20 1H22 2H22 CONECT C23 4 C20 1H23 2H23 3H23 CONECT C24 3 C19 C25 H24 CONECT C25 3 C12 C24 H25 CONECT HO1 1 O1 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H13 1 C13 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT H3 1 C3 CONECT 1H 1 C CONECT 2H 1 C END HET L79 58 HETNAM L79 (S)-(2E)-3[4-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO- HETNAM 2 L79 2-NAPHTHALENYL)TETRAHYDRO-1-BENZOFURAN-2-YL]-2- HETNAM 3 L79 PROPENOIC 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 1H11 2H11 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 1H33 2H33 CONECT C34 3 C33 N37 O38 CONECT N37 3 C34 C39 H37 CONECT O38 1 C34 CONECT C39 4 N37 C40 1H39 2H39 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 1H9 2H9 CONECT C50 3 C45 C15 H50 CONECT C3 4 C9 N5 1H3 2H3 CONECT C7 4 C1 N2 1H7 2H7 CONECT N2 3 C7 C14 H2 CONECT N5 3 C3 C12 HN5 CONECT C12 4 N5 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 N2 C13 1H14 2H14 CONECT H1 1 C1 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H10 1 C10 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H2 1 N2 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT HN5 1 N5 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H50 1 C50 CONECT H15 1 C15 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT H37 1 N37 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT H25 1 C25 CONECT H18 1 N18 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, HETNAM 2 L86 18,19-DODECAHYDRO-5,9-METHANO-2,5,8,10,13,17- HETNAM 3 L86 BENZOHEXAAZACYCLOHENICOSINE-3,24-DIONE FORMUL L86 C27 H33 N6 O2 CL1 RESIDUE L98 29 CONECT S 2 C1 HS CONECT C1 4 S C2 1H1 2H1 CONECT C2 4 C1 C3 C13 H2 CONECT C3 3 C2 C6 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N9 C8 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 N12 N11 CONECT N11 2 C10 H11 CONECT N12 3 C10 1H12 2H12 CONECT C13 3 C2 O15 O14 CONECT O14 1 C13 CONECT O15 2 C13 H15 CONECT 1H12 1 N12 CONECT 2H12 1 N12 CONECT H11 1 N11 CONECT HN9 1 N9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT HS 1 S 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- HETNAM 2 L98 SULFANYLPROPANOIC ACID FORMUL L98 C10 H13 N3 O2 S1 RESIDUE LA 1 CONECT LA 0 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 H71 C73 CONECT C73 4 N71 1H73 2H73 3H73 CONECT C30 4 C69 H30 N2 C49 CONECT C49 4 C30 1H49 2H49 C52 CONECT C52 3 C49 C59 C53 CONECT C59 3 C52 H59 C58 CONECT C58 3 C59 C61 C57 CONECT C61 3 C58 H61 C63 CONECT C63 3 C61 H63 C65 CONECT C65 3 C63 H65 C67 CONECT C67 3 C65 H67 C57 CONECT C57 3 C58 C67 C55 CONECT C55 3 C57 H55 C53 CONECT C53 3 C52 C55 H53 CONECT N2 3 C30 C1 C3 CONECT C3 4 N2 C6 1H3 2H3 CONECT C6 4 C3 C9 1H6 2H6 CONECT C9 3 C6 N11 O10 CONECT O10 1 C9 CONECT N11 3 C9 C12 C27 CONECT C12 4 N11 C1 H12 C14 CONECT C14 4 C12 1H14 2H14 C17 CONECT C17 4 C14 H17 C23 C19 CONECT C23 4 C17 1H23 2H23 3H23 CONECT C19 4 C17 1H19 2H19 3H19 CONECT C1 3 N2 C12 O32 CONECT O32 1 C1 CONECT C27 4 N11 1H27 2H27 C33 CONECT C33 3 C27 C39 C34 CONECT C39 3 C33 H39 C38 CONECT C38 3 C39 C41 C37 CONECT C41 3 C38 H41 C43 CONECT C43 3 C41 H43 C45 CONECT C45 3 C43 H45 C47 CONECT C47 3 C45 H47 C37 CONECT C37 3 C38 C47 N36 CONECT N36 2 C37 C34 CONECT C34 3 C33 N36 H34 CONECT H71 1 N71 CONECT H30 1 C30 CONECT H12 1 C12 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H27 1 C27 CONECT 2H27 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 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H17 1 C17 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H49 1 C49 CONECT 2H49 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 1H73 1 C73 CONECT 2H73 1 C73 CONECT 3H73 1 C73 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- HETSYN 3 LA1 PROPIONAMIDE HETNAM LA1 (2R)-2-[3-ISOBUTYL-2,5-DIOXO-4-(QUINOLIN-3-YLMETHYL)- HETNAM 2 LA1 1,4-DIAZEPAN-1-YL]-N-METHYL-3-(2-NAPHTHYL)PROPANAMIDE FORMUL LA1 C33 H36 N4 O3 RESIDUE LAC 12 CONECT C1 3 C2 O1 OXT CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 1H3 2H3 3H3 CONECT O1 1 C1 CONECT O2 2 C2 HO2 CONECT OXT 2 C1 HXT CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 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 2H 1H CONECT CA 4 N CB C HA CONECT CB 4 CA CG 2HB 1HB CONECT CG 4 CB CD 2HG 1HG CONECT CD 4 CG CE 2HD 1HD CONECT CE 4 CD NZ 2HE 1HE CONECT NZ 3 CE 2HZ 1HZ 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' 2H5' 1H5' 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 2H6 1H6 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' 1H2O CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' 1H3O CONECT O1A 1 PA CONECT O2A 2 PA OH2A CONECT O3A 2 C PA CONECT 2H 1 N CONECT 1H 1 N CONECT HA 1 CA CONECT 2HB 1 CB CONECT 1HB 1 CB CONECT 2HG 1 CG CONECT 1HG 1 CG CONECT 2HD 1 CD CONECT 1HD 1 CD CONECT 2HE 1 CE CONECT 1HE 1 CE CONECT 2HZ 1 NZ CONECT 1HZ 1 NZ CONECT 2H5' 1 C5' CONECT 1H5' 1 C5' CONECT H4' 1 C4' CONECT H2 1 C2 CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2' 1 C2' CONECT 1H2O 1 O2' CONECT H3' 1 C3' CONECT 1H3O 1 O3' CONECT 2H6 1 N6 CONECT 1H6 1 N6 CONECT OH2A 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 1H1 CONECT C2 3 C1 O3 O10 CONECT O3 2 C2 C4 CONECT C4 4 O3 C5 1H4 2H4 CONECT C5 4 C1 C4 1H5 2H5 CONECT O10 1 C2 CONECT N11 3 C1 C13 1H11 CONECT C13 3 N11 C14 O35 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 3 C14 C18 O36 CONECT C18 4 C15 C19 1H18 2H18 CONECT C19 4 C18 C22 1H19 2H19 CONECT C22 4 C19 C25 1H22 2H22 CONECT C25 4 C22 C28 1H25 2H25 CONECT C28 4 C25 1H28 2H28 3H28 CONECT O35 1 C13 CONECT O36 1 C15 CONECT 1H1 1 C1 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H11 1 N11 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 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 1H5C 2H5C CONECT C3 4 C4 C2 1H3C 2H3C CONECT C2 4 C3 C1 1H2C 2H2C CONECT C1 3 C2 O1 OH1 CONECT O4 1 C4 CONECT O1 1 C1 CONECT OH1 2 C1 H1 CONECT F 1 C5 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT H1 1 OH1 END HET LAF 16 HETNAM LAF 5-FLUOROLEVULINIC ACID FORMUL LAF C5 H7 O3 F1 RESIDUE LAG 67 CONECT CA1 3 NA1 NA5 CA2 CONECT NA1 2 CA1 OA7 CONECT OA7 2 NA1 HA7 CONECT CA2 4 CA1 CA3 HA2 OA2 CONECT OA2 2 CA2 H8 CONECT CA3 4 CA2 CA4 HA3 OA3 CONECT OA3 2 CA3 H7 CONECT CA4 4 CA3 CA5 HA4 OA4 CONECT OA4 2 CA4 CB1 CONECT CA5 4 CA4 NA5 H1 CA6 CONECT NA5 3 CA1 CA5 HA5 CONECT CA6 4 CA5 1HA6 2HA6 OA6 CONECT OA6 2 CA6 HA6 CONECT CB1 4 OA4 HB1 OB5 CB2 CONECT CB2 4 CB1 CB3 HB2 OB2 CONECT CB3 4 CB2 CB4 HB3 OB3 CONECT CB4 4 CB3 CB5 HB4 OB4 CONECT CB5 4 CB4 OB5 HB5 CB6 CONECT CB6 4 CB5 1HB6 2HB6 OB6 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 HD1 OD5 CD2 CONECT CD2 4 CD1 CD3 HD2 OD2 CONECT CD3 4 CD2 CD4 HD3 OD3 CONECT CD4 4 CD3 CD5 HD4 OD4 CONECT CD5 4 CD4 OD5 HD5 CD6 CONECT CD6 4 CD5 1HD6 2HD6 OD6 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 HA5 1 NA5 CONECT H1 1 CA5 CONECT 1HA6 1 CA6 CONECT 2HA6 1 CA6 CONECT HA6 1 OA6 CONECT HA4 1 CA4 CONECT HB1 1 CB1 CONECT HB5 1 CB5 CONECT 1HB6 1 CB6 CONECT 2HB6 1 CB6 CONECT HB6 1 OB6 CONECT HB4 1 CB4 CONECT HD1 1 CD1 CONECT HD5 1 CD5 CONECT 1HD6 1 CD6 CONECT 2HD6 1 CD6 CONECT HD6 1 OD6 CONECT HD4 1 CD4 CONECT H2 1 OD4 CONECT HD3 1 CD3 CONECT H3 1 OD3 CONECT HD2 1 CD2 CONECT H4 1 OD2 CONECT HB3 1 CB3 CONECT H5 1 OB3 CONECT HB2 1 CB2 CONECT H6 1 OB2 CONECT HA3 1 CA3 CONECT H7 1 OA3 CONECT HA2 1 CA2 CONECT H8 1 OA2 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- HETNAM 2 LAG 6-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 1H6 2H6 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' H4' O4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 O1 C5' 1H6' 2H6' 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 1H6 1 C6 CONECT 2H6 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 1H6' 1 C6' CONECT 2H6' 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 1HB 2HB 3HB CONECT C 3 CA O OXT CONECT O 1 C CONECT N 3 CA CH1 CH2 CONECT CA 4 CB C N HA CONECT CH1 4 N 1HH1 2HH1 3HH1 CONECT CH2 4 N 1HH2 2HH2 3HH2 CONECT OXT 2 C HXT CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 3HB 1 CB CONECT HA 1 CA CONECT 1HH1 1 CH1 CONECT 2HH1 1 CH1 CONECT 3HH1 1 CH1 CONECT 1HH2 1 CH2 CONECT 2HH2 1 CH2 CONECT 3HH2 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 1H1 CONECT C2 4 C1 O2 C3 1H2 CONECT O2 2 C2 1HO2 CONECT C3 4 C2 O3 C4 1H3 CONECT O3 2 C3 1HO3 CONECT C4 4 C3 O4 C5 1H4 CONECT O4 2 C4 1HO4 CONECT C5 4 C4 O5 C6 1H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 1H6 2H6 CONECT O6 2 C6 1HO6 CONECT C1A 4 C2A O1A O5A 1H1A CONECT C2A 4 C1A C3A O2A 1H2A CONECT C3A 4 C2A C4A S3A 1H3A CONECT C4A 4 C3A C5A O4A 1H4A CONECT C5A 4 C4A C6A O5A 1H5A CONECT C6A 4 C5A O6A 1H6A 2H6A CONECT O1A 2 C1A C3B CONECT O2A 2 C2A 1HA2 CONECT O4A 2 C4A 1HA4 CONECT S3A 2 C1 C3A CONECT O5A 2 C1A C5A CONECT O6A 2 C6A 1HA6 CONECT C1B 4 C2B O1B O5B 1H1B CONECT C2B 4 C1B C3B O2B 1H2B CONECT C3B 4 O1A C2B C4B 1H3B CONECT C4B 4 C3B C5B O4B 1H4B CONECT C5B 4 C4B C6B O5B 1H5B CONECT C6B 4 C5B O6B 1H6B 2H6B CONECT O1B 2 C1B C1' CONECT O2B 2 C2B 1HB2 CONECT O4B 2 C4B 1HB4 CONECT O5B 2 C1B C5B CONECT O6B 2 C6B 1HB6 CONECT C1' 3 O1B C2' C6' CONECT C2' 3 C1' C3' 1H2' CONECT C3' 3 C2' C4' 1H3' CONECT C4' 3 C3' C5' N4' CONECT C5' 3 C4' C6' 1H5' CONECT C6' 3 C1' C5' 1H6' CONECT N4' 3 C4' 1O4' 2O4' CONECT 1O4' 1 N4' CONECT 2O4' 1 N4' CONECT 1HO3 1 O3 CONECT 1HO2 1 O2 CONECT 1HO4 1 O4 CONECT 1HO6 1 O6 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 1H4 1 C4 CONECT 1H3 1 C3 CONECT 1H2 1 C2 CONECT 1H1 1 C1 CONECT 1HA2 1 O2A CONECT 1HA4 1 O4A CONECT 1HA6 1 O6A CONECT 1H6A 1 C6A CONECT 2H6A 1 C6A CONECT 1H5A 1 C5A CONECT 1H4A 1 C4A CONECT 1H3A 1 C3A CONECT 1H2A 1 C2A CONECT 1H1A 1 C1A CONECT 1HB2 1 O2B CONECT 1HB4 1 O4B CONECT 1HB6 1 O6B CONECT 1H6B 1 C6B CONECT 2H6B 1 C6B CONECT 1H5B 1 C5B CONECT 1H4B 1 C4B CONECT 1H3B 1 C3B CONECT 1H2B 1 C2B CONECT 1H1B 1 C1B CONECT 1H2' 1 C2' CONECT 1H3' 1 C3' CONECT 1H5' 1 C5' CONECT 1H6' 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 1H5C 2H5C CONECT C4 4 C5 C3 1H4C 2H4C CONECT C3 4 C4 C25 C1 H3 CONECT C25 4 C3 C26 C27 C28 CONECT C26 4 C25 1H26 2H26 3H26 CONECT C27 4 C25 1H27 2H27 3H27 CONECT C28 4 C25 O29 C30 H28 CONECT O29 2 C28 H29 CONECT C30 4 C28 C31 1H30 2H30 CONECT C31 4 C30 C1 1H31 2H31 CONECT C1 4 C3 C31 C2 C24 CONECT C2 4 C1 1H2C 2H2C 3H2C CONECT C24 3 C6 C1 C23 CONECT C23 4 C24 C22 1H23 2H23 CONECT C22 4 C23 C10 1H22 2H22 CONECT C10 4 C22 C11 C7 C12 CONECT C11 4 C10 1H11 2H11 3H11 CONECT C7 4 C6 C10 C8 C9 CONECT C8 4 C7 1H8C 2H8C 3H8C CONECT C9 4 C7 C21 1H9C 2H9C CONECT C21 4 C9 C12 1H21 2H21 CONECT C12 4 C10 C21 C13 H12 CONECT C13 4 C12 C20 C14 H13 CONECT C20 4 C13 1H20 2H20 3H20 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C19 C18 CONECT C19 4 C17 1H19 2H19 3H19 CONECT C18 4 C17 1H18 2H18 3H18 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT H3 1 C3 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT H28 1 C28 CONECT H29 1 O29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 3H2C 1 C2 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H12 1 C12 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 3H8C 1 C8 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H13 1 C13 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H16 1 C16 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 1H12 2H12 3H12 CONECT C13 4 O1 C14 1H13 2H13 CONECT C14 4 C13 C15 O3 H14 CONECT C15 4 C14 O4 1H15 2H15 CONECT C16 4 O6 C17 1H16 2H16 CONECT C17 4 C16 N8 1H17 2H17 CONECT C18 4 N8 1H18 2H18 3H18 CONECT C19 4 N8 1H19 2H19 3H19 CONECT C20 4 N8 1H20 2H20 3H20 CONECT O3 2 C14 HO3 CONECT O4 2 C15 P9 CONECT O5 1 P9 CONECT O6 2 C16 P9 CONECT O7 2 HO7 P9 CONECT N8 4 C17 C18 C19 C20 CONECT P9 4 O4 O5 O6 O7 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 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))- HETNAM 2 LAP PHOSPHONATE-OXY)-ETHYL]-TRIMETHYLAMMONIUM FORMUL LAP C20 H43 N1 O7 P1 1+ 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 1H2 CONECT C3 3 C2 C4 C21 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 3 C5 C7 1H6 CONECT C7 3 C6 C8 1H7 CONECT C8 3 C7 C9 1H8 CONECT C9 3 C8 C10 1H9 CONECT C10 4 C9 C11 C22 1H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 O3 C12 C14 1H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 O2 C14 C16 1H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 O3 O4 C16 C18 CONECT C18 4 N1 C17 C19 1H18 CONECT C19 4 S1 C18 1H19 2H19 CONECT C20 3 S1 N1 O5 CONECT C21 4 C3 1H21 2H21 3H21 CONECT C22 4 C10 1H22 2H22 3H22 CONECT 1H2 1 C2 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 1H7 1 C7 CONECT 1H8 1 C8 CONECT 1H9 1 C9 CONECT 1H10 1 C10 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT HO4 1 O4 CONECT 1H18 1 C18 CONECT HN1 1 N1 CONECT 1H19 1 C19 CONECT 2H19 1 C19 END HET LAR 60 HETSYN LAR 4-(17-HYDROXY-5,12-DIMETHYL-3-OXO-2,16- HETSYN 2 LAR DIOXABICYCLO[13.3.1]NONADECA-4,8,10-TRIEN-17-YL)-2- HETSYN 3 LAR 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 1H6 2H6 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' 1H6' 2H6' 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 1H6 1 C6 CONECT 2H6 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 1H6' 1 C6' CONECT 2H6' 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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 1H12 2H12 3H12 CONECT HO2 1 O2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 END HET LAU 38 HETNAM LAU DODECANOIC ACID FORMUL LAU C12 H24 O2 RESIDUE LAX 56 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 1H20 2H20 3H20 CONECT HO2 1 O2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 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 1H9C 2H9C CONECT C10 4 C9 O10 1H10 2H10 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 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H10 1 O10 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H2 1 C2 END HET LAZ 23 HETSYN LAZ 4-CHLORO-N-(2-HYDROXYETHYL)BENZAMIDE HETNAM LAZ N-(2-AMINOETHYL)-P-CHLOROBENZAMIDE FORMUL LAZ C9 H10 N1 O2 CL1 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 1H6C 2H6C 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' 1H6' 2H6' 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 HA 1 O2 CONECT H4 1 C4 CONECT HB 1 O3 CONECT H5 1 C5 CONECT HC 1 O4 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 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 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT H6' 1 O6' END HET LBT 45 HETNAM LBT LACTOSE FORMUL LBT C12 H22 O11 RESIDUE LC 35 CONECT O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 2HO* 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 1H4 2H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H1* 1 C1* CONECT 1H4 1 N4 CONECT 2H4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3T 1 O3* END HET LC 35 HETNAM LC L-CYTIDINE-5'-MONOPHOSPHATE FORMUL LC C9 H14 N3 O8 P1 RESIDUE LCA 38 CONECT P 4 O1P O2P O5* OXT CONECT O1P 2 P H1P CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C3* 4 C2* O3* H3* C4* CONECT C6* 41H6* 2H6* C4* O2* 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* O2* 1H2* C1* CONECT N6 3 C6 1H6 2H6 CONECT C4* 4 C5* C3* C6* O4* CONECT C1* 4 N9 C2* H1* O4* CONECT C2 3 N3 H2 N1 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT 1H6 1 N6 CONECT 2H6 1 N6 CONECT H2 1 C2 CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT HB 1 O3* CONECT HA 1 OXT CONECT H1P 1 O1P END HET LCA 38 HETNAM LCA [(1R,3R,4R,7S)-7-HYDROXY-3-(ADENIN-9-YL)-2,5- HETNAM 2 LCA DIOXABICYCLO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN HETNAM 3 LCA PHOSPHATE FORMUL LCA C11 H14 N5 O7 P1 RESIDUE LCC 39 CONECT O5* 2 C5* P CONECT C5* 4 O5* 1H5* 2H5* C4* CONECT C4* 4 C5* O4* C3* C6* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* H1* N1 C2* CONECT N1 3 C1* C6 C2 CONECT C6 3 N1 H6 C5 CONECT C5 3 C6 C5M C4 CONECT C5M 4 C5 1H5M 2H5M 3H5M CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 1H4 2H4 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT C3* 4 C4* H3* C2* O3* CONECT C2* 4 C1* C3* 1H2* O2* CONECT O2* 2 C2* C6* CONECT O3* 2 C3* H3T CONECT C6* 4 C4* O2* 1H6* 2H6* CONECT P 4 O5* O1P O2P OXT CONECT O1P 2 P H1P CONECT O2P 1 P CONECT OXT 2 P HXT CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H1* 1 C1* CONECT H6 1 C6 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT 1H4 1 N4 CONECT 2H4 1 N4 CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT H3T 1 O3* CONECT HXT 1 OXT CONECT H1P 1 O1P END HET LCC 39 HETNAM LCC [(1R,3R,4R,7S)-7-HYDROXY-3-(5-METHYLCYTOSIN-1-YL)-2,5- HETNAM 2 LCC DIOXABICYCLO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN HETNAM 3 LCC PHOSPHATE FORMUL LCC C11 H16 N3 O8 P1 RESIDUE LCF 49 CONECT C1 3 C8 C7 N CONECT C2 4 N 1H2 2H2 C3 CONECT C3 4 C2 C10 C11 C4 CONECT C4 4 C3 C5 1H4 2H4 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 1H8 2H8 CONECT C9 3 C8 O1 O2 CONECT O1 2 C9 HO1 CONECT O2 1 C9 CONECT C10 4 C3 1H10 2H10 3H10 CONECT C11 4 C3 1H11 2H11 3H11 CONECT C12 3 C6 C17 C13 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 C23 C19 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 HO1 1 O1 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H20 1 C20 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H4 1 C4 CONECT 2H4 1 C4 END HET LCF 49 HETSYN LCF LICOFELONE HETNAM LCF [6-(4-CHLOROPHENYL)-2,2-DIMETHYL-7-PHENYL-2,3-DIHYDRO- HETNAM 2 LCF 1H-PYRROLIZIN-5-YL]ACETIC ACID FORMUL LCF C23 H22 N1 O2 CL1 RESIDUE LCG 39 CONECT P 4 O1P O2P O5* O3P CONECT O1P 1 P CONECT O5* 2 P C5* CONECT C5* 4 O5* 1H5* 2H5* C4* CONECT C3* 4 H3* C4* C2* O3* CONECT C6* 41H6* 2H6* C4* O2* CONECT N9 3 C1* C8 C4 CONECT C8 3 N9 H8 N7 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* 1H2* C1* O2* CONECT O6 1 C6 CONECT C4* 4 C5* C3* C6* O4* CONECT C1* 4 N9 C2* H1* O4* CONECT C2 3 N1 N2 N3 CONECT N1 3 C6 C2 H1 CONECT O4* 2 C4* C1* CONECT O2P 2 P 2HOP CONECT N2 3 C2 1H2 2H2 CONECT N3 2 C4 C2 CONECT O2* 2 C6* C2* CONECT O3* 2 C3* H3T CONECT O3P 2 P 3HOP CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H1 1 N1 CONECT 1H2 1 N2 CONECT 2H2 1 N2 CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT H3T 1 O3* CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P END HET LCG 39 HETNAM LCG [(1R,3R,4R,7S)-7-HYDROXY-3-(GUANIN-9-YL)-2,5- HETNAM 2 LCG DIOXABICYCLO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN HETNAM 3 LCG PHOSPHATE FORMUL LCG C11 H14 N5 O8 P1 RESIDUE LCH 39 CONECT O5* 2 C5* P CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1H5M 2H5M 3H5M CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 1H4 2H4 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* 1H2* CONECT O2* 2 C2* C6* CONECT O3* 2 C3* HA CONECT C6* 4 C4* O2* 1H6* 2H6* CONECT P 4 O5* O1P O2P OXT CONECT O1P 1 P CONECT O2P 1 P CONECT OXT 2 P HXT CONECT HXT 1 OXT CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H1* 1 C1* CONECT H6 1 C6 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT 1H4 1 N4 CONECT 2H4 1 N4 CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT H3 1 N3 CONECT HA 1 O3* END HET LCH 39 HETNAM LCH [(1R,3R,4R,7S)-7-HYDROXY-3-(5-METHYLCYTOSIN-1-YL)-2,5- HETNAM 2 LCH DIOXABICYCLO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN HETNAM 3 LCH PHOSPHATE FORMUL LCH C11 H16 N3 O8 P1 RESIDUE LCO 4 CONECT CL 3 O1 O2 O3 CONECT O1 1CL CONECT O2 1CL CONECT O3 1CL END HET LCO 4 HETNAM LCO CHLORATE ION FORMUL LCO O3 CL1 1- RESIDUE LCP 5 CONECT CL 4 O1 O2 O3 O4 CONECT O1 1CL CONECT O2 1CL CONECT O3 1CL CONECT O4 1CL END HET LCP 5 HETNAM LCP PERCHLORATE ION FORMUL LCP O4 CL1 1- RESIDUE LCS 38 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 1H2A 2H2A 3H2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N 1H4A 2H4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P 1H5A 2H5A CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT N 3 C4A CA HN CONECT CA 4 N CB C HA CONECT C 3 CA ND O CONECT O 1 C CONECT ND 3 C OG HND CONECT OG 2 ND CB CONECT CB 4 CA OG 1HB 2HB CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT HO3 1 O3 CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT H6 1 C6 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT HN 1 N CONECT HA 1 CA CONECT HND 1 ND CONECT 1HB 1 CB CONECT 2HB 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- HETNAM 2 LCS YLMETHYL]-N,O-CYCLOSERYLAMIDE FORMUL LCS C11 H16 N3 O7 P1 RESIDUE LCX 28 CONECT N 3 CA 1HN 2HN CONECT CA 4 N C CB HA CONECT C 4 CA O 1H 2H CONECT O 2 C HO CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG CE 1HD 2HD CONECT CE 4 CD NZ 1HE 2HE CONECT NZ 3 CE CX HNZ CONECT CX 3 NZ OX1 OX2 CONECT OX1 2 CX HX1 CONECT OX2 1 CX CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1H 1 C CONECT 2H 1 C CONECT HO 1 O CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT HNZ 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 1HM1 2HM1 3HM1 CONECT CM2 4 N1 1HM2 2HM2 3HM2 CONECT C1 4 N1 C2 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 1H12 2H12 3H12 CONECT 1HM1 1 CM1 CONECT 2HM1 1 CM1 CONECT 3HM1 1 CM1 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 END HET LDA 47 HETNAM LDA LAURYL DIMETHYLAMINE-N-OXIDE FORMUL LDA C14 H31 N1 O1 RESIDUE LDM 58 CONECT N1 4 O1 CM1 CM2 C1 CONECT O1 2 N1 H1 CONECT C1 4 N1 C2 1H1C 2H1C CONECT C3 4 N2 1H3C 2H3C C2 CONECT C4 3 O2 C5 N2 CONECT C5 4 C4 C6 1H5C 2H5C CONECT C7 4 C8 1H7C 2H7C C6 CONECT C8 4 C7 C9 1H8C 2H8C CONECT C10 4 C11 1H10 2H10 C9 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT CM1 4 N1 1HM1 2HM1 3HM1 CONECT CM2 4 N1 1HM2 2HM2 3HM2 CONECT C2 4 C1 C3 1H2C 2H2C CONECT C9 4 C8 C10 1H9C 2H9C CONECT N2 3 C3 C4 H2 CONECT C14 4 C15 1H14 2H14 C13 CONECT C15 4 C14 1H15 2H15 3H15 CONECT O2 1 C4 CONECT C6 4 C5 C7 1H6C 2H6C CONECT C13 4 C12 C14 1H13 2H13 CONECT H1 1 O1 CONECT 1HM1 1 CM1 CONECT 2HM1 1 CM1 CONECT 3HM1 1 CM1 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT H2 1 N2 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 END HET LDM 58 HETSYN LDM [3-(DODECANOYLAMINO)PROPYL](HYDROXY)DIMETHYLAMMONIUM HETNAM LDM 3-LAURYLAMIDO-N,N'-DIMETHYLPROPYLAMINOXYDE FORMUL LDM C17 H37 N2 O2 RESIDUE LDO 23 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C 1HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG CE 1HD 2HD CONECT CE 4 CD OZ 1HE 2HE CONECT OZ 2 CE HOZ CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT HOZ 1 OZ END HET LDO 23 HETNAM LDO 6-HYDROXY-L-NORLEUCINE FORMUL LDO C6 H13 N1 O3 RESIDUE LDP 22 CONECT C7 4 C1 C8 1H7 2H7 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 1H8 2H8 CONECT N1 3 C8 1HN1 2HN1 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H5 1 C5 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 1H13 2H13 CONECT F14 1 C27 CONECT O15 2 C4 C20 CONECT S16 1 C11 CONECT N17 3 C11 C13 H17 CONECT C20 4 O15 C32 1H20 2H20 CONECT C24 3 C13 C26 C27 CONECT C25 3BR8 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 H17 1 N17 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H20 1 C20 CONECT 2H20 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- HETSYN 2 LDT PHENOXY]-ACETIC ACID HETNAM LDT IDD594 FORMUL LDT C16 H12 N1 O3 BR1 F2 S1 RESIDUE LEA 17 CONECT C2 3 O2 C3 O1 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 1H6 2H6 3H6 CONECT O1 1 C2 CONECT HO2 1 O2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 END HET LEA 17 HETNAM LEA LEVULINIC ACID FORMUL LEA C5 H10 O2 RESIDUE LED 21 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HBC 2HBC CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG 1HD1 2HD1 3HD1 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HBC 1 CB CONECT 2HBC 1 CB CONECT HG 1 CG CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT HXT 1 OXT CONECT HD2 1 CD2 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 1HD1 2HD1 CONECT CD2 4 CG 1HD2 2HD2 3HD2 CONECT CG 4 CD1 CD2 HG CB CONECT CB 4 CG CA 1HBC 2HBC CONECT N 3 CA 1HN 2HN 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 1HBC 1 CB CONECT 2HBC 1 CB CONECT HA 1 CA CONECT HG 1 CG CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 1 CD2 CONECT HXT 1 OXT END HET LEF 22 HETNAM LEF (4S)-5-FLUORO-L-LEUCINE FORMUL LEF C6 H12 N1 O2 F1 RESIDUE LEN 19 CONECT CD2 4 CG 1HD2 2HD2 3HD2 CONECT CG 4 CD2 CD1 CB HG CONECT CD1 4 CG 1HD1 2HD1 3HD1 CONECT CB 4 CG CA 1HB 2HB CONECT CA 4 CB N 1HA 2HA CONECT N 3 CA 1HN 2HN CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 1 CD2 CONECT HG 1 CG CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1HN 1 N CONECT 2HN 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 1H2 2H2 CONECT C3 4 C5 C7 C8 O14 CONECT C4 4 C5 C6 1H4 2H4 CONECT C5 4 C3 C4 1H5 2H5 CONECT C6 4 C2 C4 C17 H6 CONECT C7 4 C2 C3 O14 H7 CONECT C8 4 C3 1H8 2H8 3H8 CONECT O14 2 C3 C7 CONECT C17 3 C6 C21 C22 CONECT C21 3 C17 1H21 2H21 CONECT C22 4 C17 1H22 2H22 3H22 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 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 1H10 2H10 CONECT C9 4 C10 C8 1H9C 2H9C CONECT C8 3 O7 C9 C7 CONECT C7 4 C8 O6 1H7C 2H7C CONECT O6 2 C7 C5 CONECT C5 4 O6 C4 1H5C 2H5C CONECT C4 3 C5 C3 NZ CONECT C3 4 C4 C2 1H3C 2H3C CONECT C2 4 C3 C1 1H2C 2H2C 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 1HEC 2HEC CONECT CD 4 CE CG 1HDC 2HDC CONECT CG 4 CD CB 1HGC 2HGC CONECT CB 4 CG CA 1HBC 2HBC CONECT CA 4 CB N C HA CONECT N 3 CA 1HN 2HN CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H4 1 O4 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT H1 1 O1 CONECT 1HEC 1 CE CONECT 2HEC 1 CE CONECT 1HDC 1 CD CONECT 2HDC 1 CD CONECT 1HGC 1 CG CONECT 2HGC 1 CG CONECT 1HBC 1 CB CONECT 2HBC 1 CB CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT HXT 1 OXT END HET LET 52 HETSYN LET 2-AMINO-6-[3-CARBOXY-1-(4-CARBOXY-2-OXO-BUTOXYMETHYL)- HETSYN 2 LET PROPYLIDENEAMINO]-HEXANOIC ACID HETNAM LET (Z)-N^6-{3-CARBOXY-1-[(4-CARBOXY-2-OXOBUTOXY)METHYL] HETNAM 2 LET PROPYLIDENE}-L-LYSINE FORMUL LET C16 H26 N2 O8 RESIDUE LEU 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 CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG 1HD1 2HD1 3HD1 CONECT CD2 4 CG 1HD2 2HD2 3HD2 CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 CG CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 1 CD2 CONECT HXT 1 OXT END HET LEU 22 HETNAM LEU LEUCINE FORMUL LEU C6 H13 N1 O2 RESIDUE LFA 62 CONECT C1 41H1 2H1 3H1 C2 CONECT C2 4 C1 1H2 2H2 C3 CONECT C3 4 C2 1H3 2H3 C4 CONECT C4 4 C3 1H4 2H4 C5 CONECT C5 4 C4 1H5 2H5 C6 CONECT C6 4 C5 1H6 2H6 C7 CONECT C7 4 C6 1H7 2H7 C8 CONECT C8 4 C7 1H8 2H8 C9 CONECT C9 4 C8 1H9 2H9 C10 CONECT C10 4 C9 1H10 2H10 C11 CONECT C11 4 C10 1H11 2H11 C12 CONECT C12 4 C11 1H12 2H12 C13 CONECT C13 4 C12 1H13 2H13 C14 CONECT C14 4 C13 1H14 2H14 C15 CONECT C15 4 C14 1H15 2H15 C16 CONECT C16 4 C15 1H16 2H16 C17 CONECT C17 4 C16 1H17 2H17 C18 CONECT C18 4 C17 1H18 2H18 C19 CONECT C19 4 C18 1H19 2H19 C20 CONECT C20 4 C19 1H20 2H20 3H20 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 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 1H6 2H6 3H6 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 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 1H7M 2H7M 3H7M CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 1H8M 2H8M 3H8M CONECT C9 3 C9A C8 H9 CONECT N10 3 C10 C9A C1* CONECT C1* 4 N10 1H1* 2H1* 3H1* CONECT H3 1 N3 CONECT H6 1 C6 CONECT H9 1 C9 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 1H1* 1 C1* CONECT 2H1* 1 C1* CONECT 3H1* 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 1H1C 2H1C 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 1H6C 2H6C 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 1H1C 1 C1 CONECT 2H1C 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 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT H6 1 O6 END HET LFR 24 HETNAM LFR BETA-L-FRUCTO-FURANOSE FORMUL LFR C6 H12 O6 RESIDUE LG 38 CONECT O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 2HO* 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 C5 O6 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 1H2 2H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H1 1 N1 CONECT 1H2 1 N2 CONECT 2H2 1 N2 CONECT H3T 1 O3* END HET LG 38 HETNAM LG L-GUANOSINE-5'-MONOPHOSPHATE FORMUL LG C10 H14 N5 O8 P1 RESIDUE LG1 43 CONECT C05 3 H09 C06 C04 CONECT C06 3 C05 H10 C01 CONECT C01 3 C06 N14 C02 CONECT N14 3 C01 C13 C33 CONECT C13 3 N14 C18 C12 CONECT C18 3 C13 H26 C17 CONECT C17 3 C18 C16 C27 CONECT C16 3 C17 H28 C15 CONECT C15 3 C16 C19 C12 CONECT C19 3 C15 C20 C24 CONECT C20 3 C19 H29 C21 CONECT C21 3 C20 F30 C22 CONECT F30 1 C21 CONECT C22 3 C21 H31 C23 CONECT C23 3 C22 H32 C24 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 H07 C04 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] HETNAM 2 LG1 ACRIDIN-13-IUM FORMUL LG1 C22 H17 N2 F2 RESIDUE LG2 56 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 2HC CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 C27 CONECT C5 3 C4 C6 5HC CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 C8 C23 C24 CONECT C8 4 C7 C9 1HC8 2HC8 CONECT C9 4 C8 C10 1HC9 2HC9 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 1HC4 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 1HC6 CONECT C17 3 C12 C16 1HC7 CONECT C18 3 C15 O19 O20 CONECT O19 1 C18 CONECT O20 2 C18 2HO0 CONECT C21 4 C11 C22 1H21 2H21 CONECT C22 4 C11 C21 1H22 2H22 CONECT C23 4 C7 1H23 2H23 3H23 CONECT C24 4 C7 1H24 2H24 3H24 CONECT C25 4 C10 1H25 2H25 3H25 CONECT C26 4 C10 1H26 2H26 3H26 CONECT C27 4 C4 1H27 2H27 3H27 CONECT 2HC 1 C2 CONECT 5HC 1 C5 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1HC7 1 C17 CONECT 1HC4 1 C14 CONECT 1HC6 1 C16 CONECT 2HO0 1 O20 END HET LG2 56 HETNAM LG2 6-[1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8- HETNAM 2 LG2 TETRAHYDRONAPHTHALEN-2-YL)CYCLOPROPYL]PYRIDINE-3- HETNAM 3 LG2 CARBOXYLIC ACID FORMUL LG2 C24 H29 N1 O2 RESIDUE LG3 14 CONECT C2 3 N1 N7 N3 CONECT N3 2 C2 C4 CONECT C4 3 N3 N8 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 2 C2 C6 CONECT N7 3 C2 1HN7 2HN7 CONECT N8 3 C4 1HN8 2HN8 CONECT 1HN8 1 N8 CONECT 2HN8 1 N8 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1HN7 1 N7 CONECT 2HN7 1 N7 END HET LG3 14 HETNAM LG3 PYRIMIDINE-2,4-DIAMINE FORMUL LG3 C4 H6 N4 RESIDUE LG4 16 CONECT N1 2 C6 C2 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C8 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 N7 CONECT N7 3 C6 1HN7 2HN7 CONECT C8 4 C3 1H8 2H8 3H8 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1HN7 1 N7 CONECT 2HN7 1 N7 CONECT H2 1 C2 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 1H2 2H2 CONECT N3 3 C2 C7 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 N8 CONECT C6 3 C1 C5 H6 CONECT C7 4 N3 1H7 2H7 3H7 CONECT N8 3 C5 1HN8 2HN8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT 1HN8 1 N8 CONECT 2HN8 1 N8 CONECT H4 1 C4 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 1H6 2H6 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 2HOP CONECT O3P 2 P 3HOP CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT H2B 1 O2B CONECT H1 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 1H6 1 C6 CONECT 2H6 1 C6 END HET LG6 30 HETNAM LG6 L-GULURONIC ACID 6-PHOSPHATE FORMUL LG6 C6 H13 O10 P1 RESIDUE LG7 36 CONECT C13 3 C14 C12 H13 CONECT C18 3 C17 C19 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 C21 CONECT C15 3 C16 C14 C22 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 1H3 2H3 CONECT C4 4 C3 N5 1H4 2H4 CONECT N5 3 C4 C10 C6 CONECT C6 4 C2 N5 C7 H6 CONECT C7 3 C6 N9 O8 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 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 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- HETNAM 2 LG7 PYRROLO[1,2-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 1HC6 2HC6 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 1HC6 1 C6 CONECT 2HC6 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) HETNAM 2 LGC TETRAHYDRO-2H-PYRAN-2-ONE FORMUL LGC C6 H10 O6 RESIDUE LGP 36 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* O3* 1H3* 2H3* CONECT O3* 2 C3* *HO3 CONECT C1* 4 O4* N9 1H1* 2H1* 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H1* 1 C1* CONECT 2H1* 1 C1* CONECT 1H3* 1 C3* CONECT 2H3* 1 C3* CONECT H4* 1 C4* CONECT *HO3 1 O3* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H8 1 C8 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 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 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 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 HOB 1 O6B 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- HETNAM 2 LGZ (TETRAHYDRO-FURAN- 3-YLOXYCARBONYLAMINO)-BUTYL]-4-OXO- HETNAM 3 LGZ 4,5-DIHYDRO-1H-PYRROL-3-YL}- INDAN-2-YL ESTER FORMUL LGZ C36 H39 N3 O7 RESIDUE LHG 124 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 1HC1 2HC1 CONECT C2 4 C1 O2 C3 HC2 CONECT O2 2 C2 H02 CONECT C3 4 C2 O3 1HC3 2HC3 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 1HC4 2HC4 CONECT C5 4 C4 C6 O7 HC5 CONECT C6 4 C5 O8 1HC6 2HC6 CONECT O7 2 C5 C7 CONECT C7 3 O7 O9 C8 CONECT O9 1 C7 CONECT C8 4 C7 C9 1HC8 2HC8 CONECT C9 4 C8 C10 1HC9 2HC9 CONECT C10 4 C9 C11 1H10 2H10 CONECT O8 2 C6 C23 CONECT C23 3 O8 O10 C24 CONECT O10 1 C23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 5 C19 C21 1H20 2H20 2H30 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 1H22 2H22 3H22 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 3 C29 C31 1H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C33 C35 1H34 2H34 CONECT C35 4 C34 C36 1H35 2H35 CONECT C36 4 C35 C37 1H36 2H36 CONECT C37 4 C36 C38 1H37 2H37 CONECT C38 4 C37 1H38 2H38 3H38 CONECT HO1 1 O1 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT H02 1 O2 CONECT HC2 1 C2 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT HO4 1 O4 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT HC5 1 C5 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C20 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 1 C38 END HET LHG 124 HETNAM LHG 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE FORMUL LHG C38 H75 O10 P1 RESIDUE LHU 34 CONECT O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 2HO* 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 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H1* 1 C1* CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3T 1 O3* 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 CB C HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB 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 O1 1 C1 CONECT N2 3 C1 O2 H2N CONECT O2 2 N2 H2O CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HA 1 CA CONECT H 1 N 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 CONECT LI 0 END HET LI 1 HETNAM LI LITHIUM ION FORMUL LI LI1 1+ RESIDUE LI1 131 CONECT C1 4 C2 O1 1H1 2H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 1H3 2H3 CONECT O1 2 C1 C11 CONECT O2 2 C2 C41 CONECT O3 2 C3 HO3 CONECT C41 4 O2 C42 1H41 2H41 CONECT C42 4 C41 C43 1H42 2H42 CONECT C43 4 C42 C44 C45 H43 CONECT C44 4 C43 1H44 2H44 3H44 CONECT C45 4 C43 C46 1H45 2H45 CONECT C46 4 C45 C47 1H46 2H46 CONECT C47 4 C46 C48 1H47 2H47 CONECT C48 4 C47 C49 C50 H48 CONECT C49 4 C48 1H49 2H49 3H49 CONECT C50 4 C48 C51 1H50 2H50 CONECT C51 4 C50 C52 1H51 2H51 CONECT C52 4 C51 C53 1H52 2H52 CONECT C53 4 C52 C55 1H53 2H53 CONECT C55 4 C53 C56 1H55 2H55 CONECT C56 4 C55 C57 1H56 2H56 CONECT C57 4 C56 C58 1H57 2H57 CONECT C58 4 C57 C59 C60 H58 CONECT C59 4 C58 1H59 2H59 3H59 CONECT C60 4 C58 1H60 2H60 3H60 CONECT C11 4 O1 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C13 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C20 C19 H18 CONECT C19 4 C18 1H19 2H19 3H19 CONECT C20 4 C18 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 1H24 2H24 3H24 CONECT C25 4 C23 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 1H29 2H29 3H29 CONECT C30 4 C28 1H30 2H30 3H30 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT HO3 1 O3 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT H48 1 C48 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 3H49 1 C49 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 1H55 1 C55 CONECT 2H55 1 C55 CONECT 1H56 1 C56 CONECT 2H56 1 C56 CONECT 1H57 1 C57 CONECT 2H57 1 C57 CONECT H58 1 C58 CONECT 1H59 1 C59 CONECT 2H59 1 C59 CONECT 3H59 1 C59 CONECT 1H60 1 C60 CONECT 2H60 1 C60 CONECT 3H60 1 C60 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 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- HETNAM 2 LI1 TRIMETHYLHEXADECAN-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 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 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 1H30 2H30 CONECT C31 4 C30 O32 1H31 2H31 CONECT O32 2 C31 C33 CONECT C33 4 O32 C34 1H33 2H33 CONECT C34 4 N29 C33 1H34 2H34 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H10 1 N10 CONECT H12 1 C12 CONECT H28 1 C28 CONECT H13 1 C13 CONECT H15 1 N15 CONECT H17 1 C17 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H22 1 C22 CONECT H26 1 C26 CONECT H23 1 C23 CONECT H25 1 C25 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H33 1 C33 CONECT 2H33 1 C33 END HET LI2 58 HETNAM LI2 3-FLUORO-5-MORPHOLIN-4-YL-N-[3-(2-PYRIDIN-4-YLETHYL)- HETNAM 2 LI2 1H-INDOL-5-YL]BENZAMIDE FORMUL LI2 C26 H25 N4 O2 F1 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 1H22 2H22 CONECT C23 4 C22 O24 1H23 2H23 CONECT O24 2 C23 C25 CONECT C25 4 O24 C26 1H25 2H25 CONECT C26 4 N21 C25 1H26 2H26 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H10 1 N10 CONECT H12 1 C12 CONECT H20 1 C20 CONECT H13 1 C13 CONECT H15 1 N15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 END HET LI3 43 HETNAM LI3 3-FLUORO-N-1H-INDOL-5-YL-5-MORPHOLIN-4-YLBENZAMIDE FORMUL LI3 C19 H18 N3 O2 F1 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 1H12 2H12 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 1H9C 2H9C CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT 1H12 1 N12 CONECT 2H12 1 N12 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT H13 1 C13 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H26 1 C26 CONECT H18 1 C18 CONECT H24 1 C24 CONECT H25 1 C25 END HET LI4 33 HETNAM LI4 3-(1-NAPHTHYLMETHOXY)PYRIDIN-2-AMINE FORMUL LI4 C16 H14 N2 O1 RESIDUE LI5 26 CONECT O2P 2 P H2P CONECT P 3 O2P O3P O1P CONECT O1P 1 P CONECT O3P 2 P C1 CONECT C1 4 O3P C2 1H1 2H1 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 3 C3 C30 O30 CONECT O30 1 C4 CONECT C30 3 C4 C31 O5 CONECT O5 1 C30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 4 C31 1H32 2H32 3H32 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2P 1 O2P END HET LI5 26 HETNAM LI5 2-HYDROXY-4,5-DIOXOHEPTYL HYDROGEN PHOSPHONATE FORMUL LI5 C7 H12 O6 P1 RESIDUE LI6 23 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N10 C6 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 1H11 2H11 3H11 CONECT O14 2 C7 H14 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H13 1 O13 CONECT H14 1 O14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 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 C3 C5 H4 CONECT C5 3 C4 C9 C6 CONECT C6 3 C5 N7 C1 CONECT C8 3 C9 O18 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 C16 C12 CONECT C12 3 C13 C11 H12 CONECT C14 3 C13 C15 O17 CONECT O17 2 C14 H17 CONECT C16 3 C15 C11 H16 CONECT H17 1 O17 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN7 1 N7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 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 C6 C2 BR7 CONECT C2 3 C1 N25 N3 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 C15 C11 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 C24 C21 CONECT C21 4 N20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 N20 C23 1H24 2H24 CONECT N25 3 C2 C27 H25 CONECT C27 4 N25 C28 1H27 2H27 CONECT C28 4 C27 C33 1H28 2H28 CONECT N29 3 C31 C33 H29 CONECT C31 3 N29 C34 O32 CONECT O32 1 C31 CONECT C33 4 C28 N29 1H33 2H33 CONECT C34 4 C31 C35 C36 C37 CONECT C35 4 C34 1H35 2H35 3H35 CONECT C36 4 C34 1H36 2H36 3H36 CONECT C37 3 C34 N39 O38 CONECT O38 1 C37 CONECT N39 3 C37 1H39 2H39 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT 1H39 1 N39 CONECT 2H39 1 N39 CONECT H29 1 N29 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H25 1 N25 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H16 1 N16 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 END HET LI8 66 HETNAM LI8 N-(3-{[5-BROMO-2-({3-[(PYRROLIDIN-1-YLCARBONYL)AMINO] HETNAM 2 LI8 PHENYL}AMINO)PYRIMIDIN-4-YL]AMINO}PROPYL)-2,2- HETNAM 3 LI8 DIMETHYLMALONAMIDE FORMUL LI8 C23 H31 N8 O3 BR1 RESIDUE LI9 64 CONECT C1 3 C4 C3 H1 CONECT C2 3 C6 C5 H2 CONECT C3 3 C1 C7 C6 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 C16 C11 N17 CONECT C11 4 N10 C20 C21 H11 CONECT C12 4 N17 1H12 2H12 3H12 CONECT C13 3 C7 C14 N17 CONECT C14 3 C13 C26 N23 CONECT O15 1 C16 CONECT C16 3 C7 N10 O15 CONECT N17 3 N10 C12 C13 CONECT C18 4 N22 C21 1H18 2H18 CONECT C19 4 C20 N22 1H19 2H19 CONECT C20 4 C11 C19 1H20 2H20 CONECT C21 4 C11 C18 1H21 2H21 CONECT N22 3 C18 C19 H22 CONECT N23 2 C14 C27 CONECT C24 3 N28 C26 H24 CONECT N25 3 C29 C27 H25 CONECT C26 3 C14 C24 H26 CONECT C27 3 N23 N25 N28 CONECT N28 2 C24 C27 CONECT C29 4 N25 C31 C30 H29 CONECT C30 3 C29 C34 C33 CONECT C31 4 C29 1H31 2H31 3H31 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 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT H29 1 C29 CONECT H25 1 N25 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H11 1 C11 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H22 1 N22 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H32 1 C32 CONECT H36 1 C36 CONECT H33 1 C33 END HET LI9 64 HETNAM LI9 4-(4-FLUOROPHENYL)-1-METHYL-5-(2-{[(1S)-1-PHENYLETHYL] HETNAM 2 LI9 AMINO}PYRIMIDIN-4-YL)-2-PIPERIDIN-4-YL-1,2-DIHYDRO-3H- HETNAM 3 LI9 PYRAZOL-3-ONE FORMUL LI9 C27 H29 N6 O1 F1 RESIDUE LIA 51 CONECT N1 3 C6 C2 S27 CONECT C2 4 N1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 N7 C5 H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 N1 C5 1H6 2H6 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 C14 C12 CONECT C12 3 C11 N13 N26 CONECT N13 2 C8 C12 CONECT C14 3 C11 C16 O15 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 1H23 2H23 3H23 CONECT F24 1 C17 CONECT F25 1 C18 CONECT N26 3 C12 1H26 2H26 CONECT S27 4 N1 C28 O29 O30 CONECT C28 4 S27 1H28 2H28 3H28 CONECT O29 1 S27 CONECT O30 1 S27 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H10 1 C10 CONECT 1H26 1 N26 CONECT 2H26 1 N26 CONECT HN7 1 N7 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 END HET LIA 51 HETNAM LIA (4-AMINO-2-{[1-(METHYLSULFONYL)PIPERIDIN-4-YL]AMINO} HETNAM 2 LIA PYRIMIDIN-5-YL)(2,3-DIFLUORO-6-METHOXYPHENYL)METHANONE FORMUL LIA C18 H21 N5 O4 F2 S1 RESIDUE LIB 58 CONECT N1 3 C3 C1 C2 CONECT C4 3 C7 O13 C8 CONECT C5 3 C8 C2 H5 CONECT C6 3 C2 H6 C7 CONECT C7 3 C4 C6 H7 CONECT C8 3 C4 C5 H8 CONECT C20 3 N19 C23 C24 CONECT C22 3 C26 H22 C25 CONECT C24 3 C20 C25 CL28 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 1H14 2H14 3H14 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 N35 N33 CONECT N33 2 C3 C34 CONECT N35 3 C34 C40 HN35 CONECT C40 4 N35 C42 H40 C43 CONECT C43 4 C40 1H43 2H43 3H43 CONECT C42 4 C40 O45 C46 C47 CONECT C47 4 C42 1H47 2H47 3H47 CONECT C46 4 C42 1H46 2H46 3H46 CONECT O45 2 C42 HO45 CONECT HO45 1 O45 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 3H46 1 C46 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 3H47 1 C47 CONECT H40 1 C40 CONECT HN35 1 N35 CONECT H37 1 C37 CONECT H32 1 C32 CONECT HN19 1 N19 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H6 1 C6 CONECT H7 1 C7 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT H8 1 C8 CONECT H5 1 C5 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 3H43 1 C43 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- HETNAM 2 LIB DIMETHYLPROPYL]AMINO}PYRIMIDIN-4-YL)-1-(4- HETNAM 3 LIB METHOXYPHENYL)UREA FORMUL LIB C23 H26 N5 O3 CL1 RESIDUE LIC 61 CONECT N1 3 C3 C1 C2 CONECT C7 4 N5 1H7 2H7 C9 CONECT C13 3 C14 C9 H13 CONECT C15 3 C12 H15 C11 CONECT C21 3 C24 O30 C25 CONECT C22 3 C25 C2 H22 CONECT C24 3 C21 C23 H24 CONECT CL16 1 C12 CONECT C12 3 C15 CL16 C9 CONECT C11 3 C15 H11 C14 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 1H31 2H31 3H31 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 N36 N42 CONECT N42 2 C3 C41 CONECT N36 3 C41 C43 HN36 CONECT C43 4 N36 C47 H43 C45 CONECT C45 4 C43 1H45 2H45 3H45 CONECT C47 4 C43 O52 C51 C53 CONECT C53 4 C47 1H53 2H53 3H53 CONECT O52 2 C47 HO52 CONECT C51 4 C47 1H51 2H51 3H51 CONECT HO52 1 O52 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 3H51 1 C51 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 3H53 1 C53 CONECT H43 1 C43 CONECT HN36 1 N36 CONECT H37 1 C37 CONECT H35 1 C35 CONECT HN5 1 N5 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H23 1 C23 CONECT H24 1 C24 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT H25 1 C25 CONECT H22 1 C22 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 1 C45 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- HETNAM 2 LIC DIMETHYLPROPYL]AMINO}PYRIMIDIN-4-YL)-1-(4- HETNAM 3 LIC METHOXYPHENYL)UREA FORMUL LIC C24 H28 N5 O3 CL1 RESIDUE LID 43 CONECT C5 3 N6 N14 N4 CONECT C8 3 N7 N12 N9 CONECT C10 4 C11 N7 1H10 2H10 CONECT N12 3 C8 C13 H12 CONECT C13 3 N12 C21 C25 CONECT C15 3 N14 C20 C16 CONECT C17 3 C18 C16 H17 CONECT C20 3 C15 F27 C19 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 1H11 2H11 3H11 CONECT C2 3 C3 N9 C1 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 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H12 1 N12 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H1 1 C1 CONECT H14 1 N14 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 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- HETNAM 2 LID ETHYL-9H-PURINE-1,7-DIIUM FORMUL LID C19 H15 N6 CL1 F2 RESIDUE LIE 45 CONECT C5 3 N4 N2 O9 CONECT C6 3 C3 N8 N2 CONECT C7 4 N8 C25 C26 H7 CONECT C10 3 N12 N11 N8 CONECT N12 3 C10 C34 HN12 CONECT C13 3 O9 C16 C15 CONECT C15 3 C13 F19 C18 CONECT C17 3 C16 C14 H17 CONECT C26 4 C7 1H26 2H26 3H26 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 1H25 2H25 3H25 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 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT H39 1 C39 CONECT H35 1 C35 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H1 1 C1 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 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 N5 O1 F3 RESIDUE LIF 58 CONECT F1 1 C2 CONECT C2 4 F1 C5 F3 F4 CONECT F3 1 C2 CONECT F4 1 C2 CONECT C5 3 C2 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C10 3 C5 H10 C9 CONECT C9 3 C10 H9 C8 CONECT C8 3 C9 C7 F11 CONECT F11 1 C8 CONECT C7 3 C6 C8 N12 CONECT N12 3 C7 C13 H12 CONECT C13 3 N12 N15 O14 CONECT O14 1 C13 CONECT N15 3 C13 C16 H15 CONECT C16 3 N15 C21 C17 CONECT C17 3 C16 H17 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C22 C20 CONECT C20 3 C19 H20 C21 CONECT C21 3 C16 C20 H21 CONECT C22 3 C19 C23 C30 CONECT C23 3 C22 O24 C32 CONECT C32 3 C23 C37 C33 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 1H39 2H39 3H39 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 1H31 2H31 CONECT N28 2 C29 C27 CONECT C27 3 N26 N28 H27 CONECT 1H31 1 N31 CONECT 2H31 1 N31 CONECT H27 1 C27 CONECT H37 1 C37 CONECT H36 1 C36 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H15 1 N15 CONECT H12 1 N12 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H17 1 C17 CONECT H18 1 C18 END HET LIF 58 HETSYN LIF N-(4-{4-AMINO-6-[4-(METHYLOXY)PHENYL]FURO[2,3-D] HETSYN 2 LIF PYRIMIDIN-5-YL}PHENYL)-N'-[2-FLUORO-5- HETSYN 3 LIF (TRIFLUOROMETHYL)PHENYL]UREA HETNAM LIF N-{4-[4-AMINO-6-(4-METHOXYPHENYL)FURO[2,3-D]PYRIMIDIN- HETNAM 2 LIF 5-YL]PHENYL}-N'-[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL] HETNAM 3 LIF UREA FORMUL LIF C27 H19 N5 O3 F4 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 1H17 2H17 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 HC22 1 C22 CONECT HC24 1 C24 CONECT HC26 1 C26 CONECT HC28 1 C28 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT HC8 1 C8 CONECT HC10 1 C10 CONECT HC13 1 C13 CONECT HC15 1 C15 CONECT HN1 1 N1 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 1H7 CONECT C5A 4 C5 1H5A 2H5A 3H5A CONECT C5' 3 C6' C4A' N10 CONECT C6' 3 C5' C7' 1H6' CONECT C7' 3 C6' C8' 1H7' CONECT C8' 3 C7' C8A' 1H8' CONECT C9 4 C6 N10 1H9 2H9 CONECT C4' 3C4A' C3' 1H4' CONECT C4A' 3 C5' C4' C8A' CONECT C8A' 3 C8' C4A' N1' CONECT C2' 3 C3' N1' 1H2' CONECT C3' 3 C4' C2' 1H3' CONECT N3 2 C4 C2 CONECT N1 2 C2 C8A CONECT N8 2 C8A C7 CONECT N1' 2C8A' C2' CONECT N10 3 C5' C9 1H10 CONECT N4 3 C4 1H4 2H4 CONECT N2 3 C2 1H2 2H2 CONECT 1H2 1 N2 CONECT 2H2 1 N2 CONECT 1H4 1 N4 CONECT 2H4 1 N4 CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 3H5A 1 C5A CONECT 1H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 N10 CONECT 1H6' 1 C6' CONECT 1H7' 1 C7' CONECT 1H8' 1 C8' CONECT 1H2' 1 C2' CONECT 1H3' 1 C3' CONECT 1H4' 1 C4' END HET LIH 42 HETSYN LIH SRI-9439 HETNAM LIH 6-([5-QUINOLYLAMINO]METHYL)-2,4-DIAMINO-5- HETNAM 2 LIH METHYLPYRIDO[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 1H7 CONECT C5A 4 C5 1H5 2H5 3H5 CONECT C9 3 C6 C10 1H9 CONECT C1' 3 C2' C6' C10 CONECT C2' 3 C1' C3' O2' CONECT C3' 3 C2' C4' 1H3' CONECT C4' 3 C3' C5' 1H4' CONECT C5' 3 C4' C6' O5' CONECT C6' 3 C1' C5' 1H6' CONECT C10 3 C9 C1' 1H10 CONECT C2A' 4 O2' 1H2A 2H2A 3H2A CONECT C5A' 4 O5' 1H5' 2H5' 3H5' CONECT N3 2 C4 C2 CONECT N1 2 C2 C8A CONECT N8 2 C8A C7 CONECT N4 3 C4 1H4 2H4 CONECT N16 3 C2 1H16 2H16 CONECT O2' 2 C2' C2A' CONECT O5' 2 C5' C5A' CONECT 1H16 1 N16 CONECT 2H16 1 N16 CONECT 1H4 1 N4 CONECT 2H4 1 N4 CONECT 1H7 1 C7 CONECT 1H5 1 C5A CONECT 2H5 1 C5A CONECT 3H5 1 C5A CONECT 1H9 1 C9 CONECT 1H10 1 C10 CONECT 1H6' 1 C6' CONECT 1H5' 1C5A' CONECT 2H5' 1C5A' CONECT 3H5' 1C5A' CONECT 1H4' 1 C4' CONECT 1H3' 1 C3' CONECT 1H2A 1C2A' CONECT 2H2A 1C2A' CONECT 3H2A 1C2A' END HET LII 44 HETSYN LII SRI-9662 HETNAM LII (Z)-6-(2-[2,5-DIMETHOXYPHENYL]ETHEN-1-YL)-2,4-DIAMINO- HETNAM 2 LII 5-METHYLPYRIDO[2,3-D]PYRIMIDINE FORMUL LII C18 H19 N5 O2 RESIDUE LIL 86 CONECT C1E 3 C2E O1E O3E CONECT C2E 4 C1E C3E 1H2E 2H2E CONECT C3E 4 C2E C4E O2E 1H3E CONECT C4E 4 C3E C5E 1H4E 2H4E CONECT C5E 4 C4E C6E 1H5E 2H5E CONECT C6E 4 C5E C7E 1H6E 2H6E CONECT C7E 4 C6E C8E 1H7E 2H7E CONECT C8E 4 C7E C9E 1H8E 2H8E CONECT C9E 4 C8E C0S 1H9E 2H9E CONECT C0S 4 C9E C1S 1H0S 2H0S CONECT C1S 4 C0S C2S 1H1S 2H1S CONECT C2S 4 C1S C3S 1H2S 2H2S CONECT C3S 4 C2S C4S 1H3S 2H3S CONECT C4S 4 C3S C5S 1H4S 2H4S CONECT C5S 4 C4S 1H5S 2H5S 3H5S CONECT O1E 1 C1E CONECT O2E 2 C3E C1F CONECT C1F 3 O2E C2F O1F CONECT C2F 4 C1F C3F 1H2F 2H2F CONECT C3F 4 C2F C4F 1H3F 2H3F CONECT C4F 4 C3F C5F 1H4F 2H4F CONECT C5F 4 C4F C6F 1H5F 2H5F CONECT C6F 4 C5F C7F 1H6F 2H6F CONECT C7F 4 C6F C8F 1H7F 2H7F CONECT C8F 4 C7F C9F 1H8F 2H8F CONECT C9F 4 C8F C0T 1H9F 2H9F CONECT C0T 4 C9F C1T 1H0T 2H0T CONECT C1T 4 C0T C2T 1H1T 2H1T CONECT C2T 4 C1T C3T 1H2T 2H2T CONECT C3T 4 C2T 1H3T 2H3T 3H3T CONECT O1F 1 C1F CONECT O3E 2 C1E HO3 CONECT 1H5S 1 C5S CONECT 2H5S 1 C5S CONECT 3H5S 1 C5S CONECT 1H4S 1 C4S CONECT 2H4S 1 C4S CONECT 1H3S 1 C3S CONECT 2H3S 1 C3S CONECT 1H2S 1 C2S CONECT 2H2S 1 C2S CONECT 1H1S 1 C1S CONECT 2H1S 1 C1S CONECT 1H0S 1 C0S CONECT 2H0S 1 C0S CONECT 1H9E 1 C9E CONECT 2H9E 1 C9E CONECT 1H8E 1 C8E CONECT 2H8E 1 C8E CONECT 1H7E 1 C7E CONECT 2H7E 1 C7E CONECT 1H6E 1 C6E CONECT 2H6E 1 C6E CONECT 1H5E 1 C5E CONECT 2H5E 1 C5E CONECT 1H4E 1 C4E CONECT 2H4E 1 C4E CONECT 1H2E 1 C2E CONECT 2H2E 1 C2E CONECT 1H3E 1 C3E CONECT HO3 1 O3E CONECT 1H3T 1 C3T CONECT 2H3T 1 C3T CONECT 3H3T 1 C3T CONECT 1H2T 1 C2T CONECT 2H2T 1 C2T CONECT 1H1T 1 C1T CONECT 2H1T 1 C1T CONECT 1H0T 1 C0T CONECT 2H0T 1 C0T CONECT 1H9F 1 C9F CONECT 2H9F 1 C9F CONECT 1H8F 1 C8F CONECT 2H8F 1 C8F CONECT 1H7F 1 C7F CONECT 2H7F 1 C7F CONECT 1H6F 1 C6F CONECT 2H6F 1 C6F CONECT 1H5F 1 C5F CONECT 2H5F 1 C5F CONECT 1H4F 1 C4F CONECT 2H4F 1 C4F CONECT 1H3F 1 C3F CONECT 2H3F 1 C3F CONECT 1H2F 1 C2F CONECT 2H2F 1 C2F 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 1H2J 2H2J CONECT C3J 3 C2J C4J O2J CONECT C4J 4 C3J C5J 1H4J 2H4J CONECT C5J 4 C4J C6J 1H5J 2H5J CONECT C6J 4 C5J C7J 1H6J 2H6J CONECT C7J 4 C6J C8J 1H7J 2H7J CONECT C8J 4 C7J C9J 1H8J 2H8J CONECT C9J 4 C8J C0X 1H9J 2H9J CONECT C0X 4 C9J C1X 1H0X 2H0X CONECT C1X 4 C0X C2X 1H1X 2H1X CONECT C2X 4 C1X C3X 1H2X 2H2X CONECT C3X 4 C2X C4X 1H3X 2H3X CONECT C4X 4 C3X C5X 1H4X 2H4X CONECT C5X 4 C4X 1H5X 2H5X 3H5X CONECT O1J 1 C1J CONECT O2J 1 C3J CONECT O3J 2 C1J HO3 CONECT 1H5X 1 C5X CONECT 2H5X 1 C5X CONECT 3H5X 1 C5X CONECT 1H4X 1 C4X CONECT 2H4X 1 C4X CONECT 1H3X 1 C3X CONECT 2H3X 1 C3X CONECT 1H2X 1 C2X CONECT 2H2X 1 C2X CONECT 1H1X 1 C1X CONECT 2H1X 1 C1X CONECT 1H0X 1 C0X CONECT 2H0X 1 C0X CONECT 1H9J 1 C9J CONECT 2H9J 1 C9J CONECT 1H8J 1 C8J CONECT 2H8J 1 C8J CONECT 1H7J 1 C7J CONECT 2H7J 1 C7J CONECT 1H6J 1 C6J CONECT 2H6J 1 C6J CONECT 1H5J 1 C5J CONECT 2H5J 1 C5J CONECT 1H4J 1 C4J CONECT 2H4J 1 C4J CONECT 1H2J 1 C2J CONECT 2H2J 1 C2J 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 1H2I 2H2I CONECT C3I 3 C2I C4I O2I CONECT C4I 4 C3I 1H4I 2H4I 3H4I CONECT O1I 1 C1I CONECT O2I 1 C3I CONECT O3I 2 C1I HO3 CONECT 1H4I 1 C4I CONECT 2H4I 1 C4I CONECT 3H4I 1 C4I CONECT 1H2I 1 C2I CONECT 2H2I 1 C2I 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 1H1 2H1 CONECT C2 4 C1 C3 O2 1H2 CONECT C3 4 C2 O3 1H3 2H3 CONECT C4 4 C5 O4P 1H4 2H4 CONECT C5 4 C4 N 1H5 2H5 CONECT C6 4 N 1H6 2H6 3H6 CONECT C7 4 N 1H7 2H7 3H7 CONECT C8 4 N 1H8 2H8 3H8 CONECT C11 3 C12 O3 O11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 1H25 2H25 3H25 CONECT C31 3 C32 O2 O31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C33 C35 1H34 2H34 CONECT C35 4 C34 C36 1H35 2H35 CONECT C36 4 C35 C37 1H36 2H36 CONECT C37 4 C36 C38 1H37 2H37 CONECT C38 4 C37 C39 1H38 2H38 CONECT C39 4 C38 C40 1H39 2H39 CONECT C40 4 C39 1H40 2H40 3H40 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 1HOP CONECT O2P 1 P CONECT O3P 2 C1 P CONECT O4P 2 C4 P CONECT P 4 O1P O2P O3P O4P CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1HOP 1 O1P CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 1 C40 END HET LIO 110 HETNAM LIO [1-PENTADECANOYL-2-DECANOYL-GLYCEROL-3-YL]PHOSPHONYL HETNAM 2 LIO CHOLINE 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 LIR 48 CONECT C4 3 N5 C3 O10 CONECT C7 3 N6 N12 N8 CONECT N12 3 C7 C13 C17 CONECT C13 4 N12 C14 1H13 2H13 CONECT C15 4 C14 C16 1H15 2H15 CONECT C17 4 N12 C16 1H17 2H17 CONECT C20 3 C21 C25 C19 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 O9 C2 N5 CONECT C2 3 C1 N6 C3 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 1H11 2H11 3H11 CONECT C14 4 C13 C15 N18 H14 CONECT C16 4 C15 C17 1H16 2H16 CONECT N18 3 C14 1H18 2H18 CONECT C19 4 C20 N6 1H19 2H19 CONECT C23 3 C22 C24 H23 CONECT C25 3 C20 C24 C26 CONECT N27 1 C26 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT HN8 1 N8 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H14 1 C14 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H18 1 N18 CONECT 2H18 1 N18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H23 1 C23 END HET LIR 48 HETNAM LIR 2-[(3S)-3-AMINOPIPERIDIN-1-YL]-1-(2-CYANOBENZYL)-5- HETNAM 2 LIR METHYL-4,6-DIOXO-3,4,5,6-TETRAHYDROPYRROLO[3,4-D] HETNAM 3 LIR IMIDAZOL-1-IUM FORMUL LIR C19 H21 N6 O2 1+ RESIDUE LIS 18 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HBC 2HBC CONECT CG 4 CB CD OD1 HG CONECT C 3 CA O OXT CONECT CD 4 CG OD1 1HDC 2HDC CONECT O 2 C H CONECT OXT 1 C CONECT OD1 2 CG CD CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HBC 1 CB CONECT 2HBC 1 CB CONECT HG 1 CG CONECT 1HDC 1 CD CONECT 2HDC 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 LIV 107 CONECT C11 4 O11 O51 C21 H11 CONECT O11 2 C11 C42 CONECT C21 4 C11 C31 N21 H21 CONECT N21 3 C21 1H21 2H21 CONECT C31 4 C21 C41 1H31 2H31 CONECT C41 4 C31 C51 O41 H41 CONECT O41 2 C41 H3 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 O61 1H61 2H61 CONECT O61 2 C61 H61 CONECT C12 4 C62 N12 C22 H12 CONECT N12 3 C12 1H12 2H12 CONECT C62 4 C12 C52 O62 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 C22 N32 H32 CONECT N32 3 C32 1H32 2H32 CONECT C22 4 C12 C32 1H22 2H22 CONECT C13 4 O52 C23 O43 H13 CONECT C23 4 C13 C33 O23 H23 CONECT O23 2 C23 H1 CONECT C33 4 C23 O33 C43 H33 CONECT C43 4 C33 O43 C53 H43 CONECT O43 2 C13 C43 CONECT C53 4 C43 O53 1H53 2H53 CONECT O53 2 C53 H53 CONECT C44 4 C34 C54 O44 H44 CONECT O44 2 C44 C15 CONECT C34 4 C44 C24 O34 H34 CONECT O34 2 C34 H4 CONECT C24 4 C34 C14 N24 H24 CONECT N24 3 C24 1H24 2H24 CONECT C14 4 C24 O54 O33 H14 CONECT O33 2 C33 C14 CONECT C54 4 C44 C64 O54 H54 CONECT O54 2 C14 C54 CONECT C64 4 C54 N64 1H1 2H1 CONECT N64 3 C64 1H64 2H64 CONECT C15 4 O44 O55 C25 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 O55 C65 H55 CONECT C65 4 C55 O65 1H65 2H65 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 1H64 1 N64 CONECT 2H64 1 N64 CONECT 1H1 1 C64 CONECT 2H1 1 C64 CONECT H54 1 C54 CONECT H14 1 C14 CONECT H33 1 C33 CONECT H23 1 C23 CONECT H1 1 O23 CONECT H13 1 C13 CONECT H43 1 C43 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT H53 1 O53 CONECT H52 1 C52 CONECT H62 1 C62 CONECT H2 1 O62 CONECT H12 1 C12 CONECT 1H12 1 N12 CONECT 2H12 1 N12 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H32 1 C32 CONECT 1H32 1 N32 CONECT 2H32 1 N32 CONECT H42 1 C42 CONECT H11 1 C11 CONECT H51 1 C51 CONECT 1H61 1 C61 CONECT 2H61 1 C61 CONECT H61 1 O61 CONECT H41 1 C41 CONECT H3 1 O41 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT H21 1 C21 CONECT 1H21 1 N21 CONECT 2H21 1 N21 CONECT H24 1 C24 CONECT 1H24 1 N24 CONECT 2H24 1 N24 CONECT H34 1 C34 CONECT H4 1 O34 CONECT H44 1 C44 CONECT H15 1 C15 CONECT H55 1 C55 CONECT 1H65 1 C65 CONECT 2H65 1 C65 CONECT H65 1 O65 CONECT H45 1 C45 CONECT H5 1 O45 CONECT H35 1 C35 CONECT H6 1 O35 CONECT H25 1 C25 CONECT H7 1 O25 END HET LIV 107 HETSYN LIV LIVIDOMYCIN A; O-2-AMINO-2,3-DIDEOXY-ALPHA-D- HETSYN 2 LIV GLUCOPYRANOSYL-(1,4)-O-[BETA-D-MANNOPYRANOSYL-(1,4)-O- HETSYN 3 LIV 2,6-DIAMINO-2,6-DIDEOXY-BETA-L-IDOPYRANOSYL-(1,3)-BETA HETSYN 4 LIV -D-RIBOFURANOSYL-(1,5)-2-DEOXY-D-STREPTAMINE HETNAM LIV (2R,3S,4S,5S,6R)-2-((2S,3S,4R,5R,6R)-5-AMINO-2- HETNAM 2 LIV (AMINOMETHYL)-6-((2R,3S,4R,5S)-5-((1R,2R,3S,5R,6S)-3, HETNAM 3 LIV 5-DIAMINO-2-((2S,3R,5S,6R)-3-AMINO-5-HYDROXY-6- HETNAM 4 LIV (HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-2-YLOXY)-6- HETNAM 5 LIV HYDROXYCYCLOHEXYLOXY)-4-HYDROXY-2-(HYDROXYMETHYL)- HETNAM 6 LIV TETRAHYDROFURAN-3-YLOXY)-4-HYDROXY-TETRAHYDRO-2H-PYRAN HETNAM 7 LIV -3-YLOXY)-6-(HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-3,4,5- HETNAM 8 LIV TRIOL FORMUL LIV C29 H55 N5 O18 RESIDUE LIX 82 CONECT N1 2 C1 C2 CONECT N3 3 C1 C20 HN3 CONECT C4 3 C12 C3 C1 CONECT C5 4 C6 C3 1H5 2H5 CONECT C6 4 C5 1H6 2H6 3H6 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C10 3 N5 C9 C11 CONECT C13 4 C14 1H13 2H13 3H13 CONECT C15 3 O3 C14 N5 CONECT C17 4 C18 C16 1H17 2H17 CONECT C20 4 N3 C21 1H20 2H20 CONECT C21 4 C20 N6 1H21 2H21 CONECT C22 4 C14 1H22 2H22 3H22 CONECT C24 3 C25 C23 H24 CONECT C26 3 C32 C27 C25 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 C31 C29 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 1HN4 2HN4 CONECT C12 3 C4 C7 C11 CONECT C11 3 C10 C12 H11 CONECT N5 3 C10 C15 C16 CONECT C16 4 C17 N5 1H16 2H16 CONECT C18 4 C17 O1 1H18 2H18 CONECT O1 2 C18 C19 CONECT C19 4 O1 1H19 2H19 3H19 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 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 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 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT H11 1 C11 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 END HET LIX 82 HETNAM LIX N-[2-({2-AMINO-6-ETHYL-5-[4-(3-METHOXYPROPYL)-2,2- HETNAM 2 LIX DIMETHYL-3-OXO-3,4-DIHYDRO-2H-1,4-BENZOXAZIN-6-YL] HETNAM 3 LIX PYRIMIDIN-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 1HN3 2HN3 CONECT C4 3 C12 C1 C3 CONECT C6 4 C3 C20 1H6 2H6 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C10 3 C9 N5 C11 CONECT C13 4 C14 C9 1H13 2H13 CONECT C15 4 C21 C14 N5 H15 CONECT C17 4 C16 C18 1H17 2H17 CONECT C20 4 C6 1H20 2H20 3H20 CONECT C21 3 C15 C26 C22 CONECT C22 3 C21 C23 H22 CONECT C24 3 C25 C23 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 1HN4 2HN4 CONECT C12 3 C4 C7 C11 CONECT C11 3 C10 C12 H11 CONECT C9 3 C8 C10 C13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C23 3 C22 C24 H23 CONECT C25 3 C24 C26 H25 CONECT N5 3 C10 C15 C16 CONECT C16 4 C17 N5 1H16 2H16 CONECT C18 4 C17 O1 1H18 2H18 CONECT O1 2 C18 C19 CONECT C19 4 O1 1H19 2H19 3H19 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H15 1 C15 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT H11 1 C11 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H23 1 C23 CONECT H25 1 C25 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 END HET LIY 62 HETNAM LIY 6-ETHYL-5-[(2S)-1-(3-METHOXYPROPYL)-2-PHENYL-1,2,3,4- HETNAM 2 LIY TETRAHYDROQUINOLIN-7-YL]PYRIMIDINE-2,4-DIAMINE FORMUL LIY C25 H31 N5 O1 RESIDUE LKA 25 CONECT C5 4 C6 H5 S0 C4 CONECT S0 2 C5 C1 CONECT C1 4 S0 H1 N1 C2 CONECT N1 3 C1 1HN1 2HN1 CONECT C2 4 C1 H2 O2 C3 CONECT O2 2 C2 HO2 CONECT C3 4 C2 H3 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 H4 O4 CONECT O4 2 C4 HO4 CONECT C6 4 C5 O6 1H6 2H6 CONECT O6 2 C6 HO6 CONECT HO6 1 O6 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT 1HN1 1 N1 CONECT 2HN1 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 LKA 25 HETNAM LKA 5-THIO-A/B-D-MANNOPYRANOSYLAMINE FORMUL LKA C6 H13 N1 O4 S1 RESIDUE LKC 34 CONECT N1 3 C6 C2 C1* CONECT C2 3 N1 O2 N3 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT C5 3 C4 C5A C6 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 1H4 2H4 CONECT C1* 4 N1 C2* H1* O4* CONECT C2* 4 C1* O2* 1H2* C3* CONECT C3* 4 C2* O3* H3* C4* CONECT C4* 4 C3* O4* C6* C5* CONECT O4* 2 C1* C4* CONECT O3* 2 C3* H3T CONECT C5* 4 C4* 1H5* 2H5* O5* CONECT O5* 2 C5* H5T CONECT C5A 4 C5 1H5M 2H5M 3H5M CONECT O2* 2 C2* C6* CONECT C6* 4 C4* O2* 1H6* 2H6* CONECT H5T 1 O5* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H1* 1 C1* CONECT H6 1 C6 CONECT 1H5M 1 C5A CONECT 2H5M 1 C5A CONECT 3H5M 1 C5A CONECT 1H4 1 N4 CONECT 2H4 1 N4 CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT H3T 1 O3* END HET LKC 34 HETNAM LKC 4-AMINO-1-[(1S,3R,4R,7S)-7-HYDROXY-1-(HYDROXYMETHYL)- HETNAM 2 LKC 2,5-DIOXABICYCLO[2.2.1]HEPT-3-YL]-5-METHYLPYRIMIDIN- HETNAM 3 LKC 2(1H)-ONE FORMUL LKC C11 H15 N3 O5 RESIDUE LKS 40 CONECT C5 4 C6 H5 S1 C4 CONECT S1 2 C5 C1 CONECT C1 4 S1 H1 N1 C2 CONECT N1 3 C1 HN1 C7 CONECT C2 4 C1 H2 O2 C3 CONECT O2 2 C2 HO2 CONECT C3 4 C2 H3 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 H4 O4 CONECT O4 2 C4 HO4 CONECT C6 4 C5 O6 1H6 2H6 CONECT O6 2 C6 HO6 CONECT C7 3 N1 N2 C8 CONECT C8 4 C7 1H8 2H8 C9 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 H10 C11 CONECT C11 3 C10 H11 C12 CONECT C14 3 C9 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT N2 1 C7 CONECT HO6 1 O6 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 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 LKS 40 HETSYN LKS 2-C-PHENYL-N-(5-THIO-A/B-D-MANNOPYRANOSYL)ACETAMIDINIUM HETNAM LKS N-(1-IMINIO-2-PHENYLETHYL)-5-THIOHEXOPYRANOSYLAMINE HETNAM 2 LKS BROMIDE FORMUL LKS C14 H19 N2 O4 S1 RESIDUE LLA 22 CONECT O 1 C CONECT CA 4 OA CB C 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 1HAF 2HAF CONECT F1 1 CBF CONECT F2 1 CBF CONECT NF 2 CAF C4A CONECT C4A 3 NF C4 H4A CONECT C4 3 C4A C5 C3 CONECT C3 3 C4 C2 O3 CONECT O3 2 C3 HO3 CONECT C2 3 C3 C2A N1 CONECT C2A 4 C2 1H2A 2H2A 3H2A CONECT N1 2 C2 C6 CONECT C5 3 C4 C6 C5M CONECT C6 3 N1 C5 H6 CONECT C5M 4 C5 O4P 1H5M 2H5M 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 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT H6 1 C6 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT HP1 1 OP1 CONECT HP2 1 OP2 CONECT H4A 1 C4A CONECT 1HAF 1 CAF CONECT 2HAF 1 CAF CONECT HBF 1 CBF CONECT HO3 1 O3 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- HETNAM 2 LLF METHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE FORMUL LLF C10 H13 N2 O5 F2 P1 RESIDUE LLL 70 CONECT C11 4 O11 O51 C21 H11 CONECT O11 2 C11 C42 CONECT C21 4 C11 C31 N21 H21 CONECT N21 3 C21 1H21 2H21 CONECT C31 4 C21 C41 1H31 2H31 CONECT C41 4 C31 C51 1H41 2H41 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 N61 1H61 2H61 CONECT N61 3 C61 1H1 2H1 CONECT C12 4 C22 C62 N12 H12 CONECT N12 3 C12 1H12 2H12 CONECT C22 4 C12 C32 1H22 2H22 CONECT C32 4 C22 C42 N32 H32 CONECT N32 3 C32 1H32 2H32 CONECT C42 4 O11 C32 C52 H42 CONECT C52 4 C42 C62 O52 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 C43 N33 H1 CONECT N33 3 C33 C93 H33 CONECT C43 4 C33 C53 O43 C83 CONECT O43 2 C43 H43 CONECT C53 4 C43 O53 1H53 2H53 CONECT O53 2 C13 C53 CONECT C83 4 C43 1H83 2H83 3H83 CONECT C93 4 N33 1H93 2H93 3H93 CONECT H2 1 O23 CONECT H23 1 C23 CONECT H13 1 C13 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT H43 1 O43 CONECT 1H83 1 C83 CONECT 2H83 1 C83 CONECT 3H83 1 C83 CONECT H1 1 C33 CONECT H33 1 N33 CONECT 1H93 1 C93 CONECT 2H93 1 C93 CONECT 3H93 1 C93 CONECT H62 1 C62 CONECT H52 1 C52 CONECT H3 1 O52 CONECT H42 1 C42 CONECT H11 1 C11 CONECT H51 1 C51 CONECT 1H61 1 C61 CONECT 2H61 1 C61 CONECT 1H1 1 N61 CONECT 2H1 1 N61 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT H21 1 C21 CONECT 1H21 1 N21 CONECT 2H21 1 N21 CONECT H32 1 C32 CONECT 1H32 1 N32 CONECT 2H32 1 N32 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H12 1 C12 CONECT 1H12 1 N12 CONECT 2H12 1 N12 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, HETNAM 2 LLL 3R,6S)-3-AMINO-6-(AMINOMETHYL)-TETRAHYDRO-2H-PYRAN-2- HETNAM 3 LLL YLOXY)-2-HYDROXYCYCLOHEXYLOXY)-5-METHYL-4- HETNAM 4 LLL (METHYLAMINO)-TETRAHYDRO-2H-PYRAN-3,5-DIOL FORMUL LLL C19 H39 N5 O7 RESIDUE LLP 49 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 1H2A 2H2A 3H2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 NZ 1H4A 2H4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P 1H5A 2H5A CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG CE 1HD 2HD CONECT CE 4 CD NZ 1HE 2HE CONECT NZ 3 C4A CE HNZ CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT HO3 1 O3 CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT H6 1 C6 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT HNZ 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- HETNAM 2 LLP PYRIDIN-4-YLMETHANE) FORMUL LLP C14 H24 N3 O7 P1 RESIDUE LLY 33 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG CE 1HD 2HD CONECT CE 4 CD NZ 1HE 2HE CONECT NZ 3 CE CH HNZ 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT HNZ 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 NA5 CA2 CONECT NA1 2 CA1 OA7 CONECT OA7 2 NA1 HA7 CONECT CA2 4 CA1 CA3 HA2 OA2 CONECT OA2 2 CA2 H7 CONECT CA3 4 CA2 CA4 HA3 OA3 CONECT OA3 2 CA3 H6 CONECT CA4 4 CA3 CA5 HA4 OA4 CONECT OA4 2 CA4 CB1 CONECT CA5 4 CA4 NA5 H1 CA6 CONECT NA5 3 CA1 CA5 HA5 CONECT CA6 4 CA5 1HA6 2HA6 OA6 CONECT OA6 2 CA6 HA6 CONECT CB1 4 OA4 HB1 OB5 CB2 CONECT CB2 4 CB1 CB3 HB2 OB2 CONECT CB3 4 CB2 CB4 HB3 OB3 CONECT CB4 4 CB3 CB5 HB4 OB4 CONECT CB5 4 CB4 OB5 HB5 CB6 CONECT CB6 4 CB5 1HB6 2HB6 OB6 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 HD1 OD5 CD2 CONECT CD2 4 CD1 CD3 HD2 OD2 CONECT CD3 4 CD2 CD4 HD3 OD3 CONECT CD4 4 CD3 CD5 HD4 OD4 CONECT CD5 4 CD4 OD5 HD5 CD6 CONECT CD6 4 CD5 1HD6 2HD6 OD6 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 1HD7 2HD7 3HD7 CONECT HA7 1 OA7 CONECT HA5 1 NA5 CONECT H1 1 CA5 CONECT 1HA6 1 CA6 CONECT 2HA6 1 CA6 CONECT HA6 1 OA6 CONECT HA4 1 CA4 CONECT HB1 1 CB1 CONECT HB5 1 CB5 CONECT 1HB6 1 CB6 CONECT 2HB6 1 CB6 CONECT HB6 1 OB6 CONECT HB4 1 CB4 CONECT HD1 1 CD1 CONECT HD5 1 CD5 CONECT 1HD6 1 CD6 CONECT 2HD6 1 CD6 CONECT HD6 1 OD6 CONECT HD4 1 CD4 CONECT 1HD7 1 CD7 CONECT 2HD7 1 CD7 CONECT 3HD7 1 CD7 CONECT HD3 1 CD3 CONECT H2 1 OD3 CONECT HD2 1 CD2 CONECT H3 1 OD2 CONECT HB3 1 CB3 CONECT H4 1 OB3 CONECT HB2 1 CB2 CONECT H5 1 OB2 CONECT HA3 1 CA3 CONECT H6 1 OA3 CONECT HA2 1 CA2 CONECT H7 1 OA2 END HET LM2 70 HETSYN LM2 4'-O-METHYL-MALTOSYL-ALPHA (1,4)-D-GLUCONHYDROXIMO-1, HETSYN 2 LM2 5-LACTAM HETNAM LM2 4'-O-METHYL-MALTOSYL-ALPHA (1,4)-(Z, 3S,4S,5R,6R)-3,4, HETNAM 2 LM2 5-TRIHYDROXY-6-HYDROXYMETHYL-PIPERIDIN-2-ONE FORMUL LM2 C19 H34 N2 O15 RESIDUE LME 22 CONECT N 3 CA HN2 HN CONECT CA 4 N CB HA C CONECT CB 4 CA CG HB C1 CONECT C1 4 CB 1H1 2H1 3H1 CONECT CG 4 CB CD 1HG 2HG CONECT CD 3 CG OE2 OE1 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT C 3 CA O OXT CONECT OXT 2 C HXT CONECT O 1 C CONECT HE2 1 OE2 CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT HB 1 CB CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT HA 1 CA CONECT HN2 1 N CONECT HN 1 N 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 1HC6 2HC6 CONECT O6 2 C1 C5 CONECT C7 4 O1 C8 1HC7 2HC7 CONECT C8 4 C7 C9 O7 HC8 CONECT C9 4 C8 O8 1HC9 2HC9 CONECT O7 2 C8 C10 CONECT C10 3 O7 O9 C11 CONECT O9 1 C10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 1H27 2H27 3H27 CONECT O8 2 C9 C28 CONECT C28 3 O8 O10 C29 CONECT O10 1 C28 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 4 C29 C31 1H30 2H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C33 C35 1H34 2H34 CONECT C35 4 C34 C36 1H35 2H35 CONECT C36 4 C35 C37 1H36 2H36 CONECT C37 4 C36 C38 1H37 2H37 CONECT C38 4 C37 C39 1H38 2H38 CONECT C39 4 C38 C40 1H39 2H39 CONECT C40 4 C39 C41 1H40 2H40 CONECT C41 4 C40 C42 1H41 2H41 CONECT C42 4 C41 C43 1H42 2H42 CONECT C43 4 C42 C44 1H43 2H43 CONECT C44 4 C43 C45 1H44 2H44 CONECT C45 4 C44 1H45 2H45 3H45 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT HC8 1 C8 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 1 C45 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 END HET LMG 141 HETNAM LMG 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE FORMUL LMG C45 H86 O10 RESIDUE LML 23 CONECT C1 3 OXT O1 CA CONECT O1 1 C1 CONECT OXT 2 C1 HXT CONECT CA 4 C1 HA C CB CONECT CB 4 CA 1HB 2HB CG CONECT CG 4 CB HG CD1 CD2 CONECT CD1 4 CG 1HD1 2HD1 3HD1 CONECT CD2 4 CG 1HD2 2HD2 3HD2 CONECT C 3 CA O O2 CONECT O 1 C CONECT O2 2 C HO2 CONECT HXT 1 OXT CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 CG CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 1 CD2 CONECT HO2 1 O2 END HET LML 23 HETNAM LML ISOBUTYL MALONIC ACID FORMUL LML C7 H12 O4 RESIDUE LMS 37 CONECT O1P 1 S CONECT O2P 1 S CONECT O5* 2 C5* S CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1H6N 2H6N 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 1HN 2HN CONECT S 4 O1P O2P O5* N CONECT 1H5* 1 C5* CONECT 2H5* 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 H8 1 C8 CONECT 1H6N 1 N6 CONECT 2H6N 1 N6 CONECT H2 1 C2 CONECT 1HN 1 N CONECT 2HN 1 N END HET LMS 37 HETNAM LMS [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4- HETNAM 2 LMS DIHYDROXYTETRAHYDRO-2-FURANYL]METHYL SULFAMATE FORMUL LMS C10 H14 N6 O6 S1 RESIDUE LMT 81 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* 2H6* 1H6* CONECT O1* 2 C1* C4' CONECT O2* 2 C2* 1H2O CONECT O3* 2 C3* 1H3O CONECT O4* 2 C4* 1H4O 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' 2H6' 1H6' CONECT O1' 2 C1' C1 CONECT O2' 2 C2' 2H2O CONECT O3' 2 C3' 2H3O CONECT O5' 2 C1' C5' CONECT O6' 2 C6' H6' CONECT C1 4 O1' C2 2H1 1H1 CONECT C2 4 C1 C3 2H2 1H2 CONECT C3 4 C2 C4 2H3 1H3 CONECT C4 4 C3 C5 2H4 1H4 CONECT C5 4 C4 C6 2H5 1H5 CONECT C6 4 C5 C7 2H6 1H6 CONECT C7 4 C6 C8 2H7 1H7 CONECT C8 4 C7 C9 2H8 1H8 CONECT C9 4 C8 C10 2H9 1H9 CONECT C10 4 C9 C11 2H10 1H10 CONECT C11 4 C10 C12 2H11 1H11 CONECT C12 4 C11 3H12 2H12 1H12 CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT H5* 1 C5* CONECT 2H6* 1 C6* CONECT 1H6* 1 C6* CONECT 1H2O 1 O2* CONECT 1H3O 1 O3* CONECT 1H4O 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 2H6' 1 C6' CONECT 1H6' 1 C6' CONECT 2H2O 1 O2' CONECT 2H3O 1 O3' CONECT H6' 1 O6' CONECT 2H1 1 C1 CONECT 1H1 1 C1 CONECT 2H2 1 C2 CONECT 1H2 1 C2 CONECT 2H3 1 C3 CONECT 1H3 1 C3 CONECT 2H4 1 C4 CONECT 1H4 1 C4 CONECT 2H5 1 C5 CONECT 1H5 1 C5 CONECT 2H6 1 C6 CONECT 1H6 1 C6 CONECT 2H7 1 C7 CONECT 1H7 1 C7 CONECT 2H8 1 C8 CONECT 1H8 1 C8 CONECT 2H9 1 C9 CONECT 1H9 1 C9 CONECT 2H10 1 C10 CONECT 1H10 1 C10 CONECT 2H11 1 C11 CONECT 1H11 1 C11 CONECT 3H12 1 C12 CONECT 2H12 1 C12 CONECT 1H12 1 C12 END HET LMT 81 HETNAM LMT DODECYL-BETA-D-MALTOSIDE FORMUL LMT C24 H46 O11 RESIDUE LMU 81 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* 2H6* 1H6* CONECT O1* 2 C1* C4' CONECT O2* 2 C2* 1H2O CONECT O3* 2 C3* 1H3O CONECT O4* 2 C4* 1H4O 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' 2H6' 1H6' CONECT O1' 2 C1' C1 CONECT O2' 2 C2' 2H2O CONECT O3' 2 C3' 2H3O CONECT O5' 2 C1' C5' CONECT O6' 2 C6' H6' CONECT C1 4 O1' C2 2H1 1H1 CONECT C2 4 C1 C3 2H2 1H2 CONECT C3 4 C2 C4 2H3 1H3 CONECT C4 4 C3 C5 2H4 1H4 CONECT C5 4 C4 C6 2H5 1H5 CONECT C6 4 C5 C7 2H6 1H6 CONECT C7 4 C6 C8 2H7 1H7 CONECT C8 4 C7 C9 2H8 1H8 CONECT C9 4 C8 C10 2H9 1H9 CONECT C10 4 C9 C11 2H10 1H10 CONECT C11 4 C10 C12 2H11 1H11 CONECT C12 4 C11 3H12 2H12 1H12 CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT H5* 1 C5* CONECT 2H6* 1 C6* CONECT 1H6* 1 C6* CONECT 1H2O 1 O2* CONECT 1H3O 1 O3* CONECT 1H4O 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 2H6' 1 C6' CONECT 1H6' 1 C6' CONECT 2H2O 1 O2' CONECT 2H3O 1 O3' CONECT H6' 1 O6' CONECT 2H1 1 C1 CONECT 1H1 1 C1 CONECT 2H2 1 C2 CONECT 1H2 1 C2 CONECT 2H3 1 C3 CONECT 1H3 1 C3 CONECT 2H4 1 C4 CONECT 1H4 1 C4 CONECT 2H5 1 C5 CONECT 1H5 1 C5 CONECT 2H6 1 C6 CONECT 1H6 1 C6 CONECT 2H7 1 C7 CONECT 1H7 1 C7 CONECT 2H8 1 C8 CONECT 1H8 1 C8 CONECT 2H9 1 C9 CONECT 1H9 1 C9 CONECT 2H10 1 C10 CONECT 1H10 1 C10 CONECT 2H11 1 C11 CONECT 1H11 1 C11 CONECT 3H12 1 C12 CONECT 2H12 1 C12 CONECT 1H12 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 1H8 2H8 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 1H12 2H12 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 1H8 1 C8 CONECT 2H8 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 1H12 1 C12 CONECT 2H12 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 NN7 3NC7 1HN7 2HN7 CONECT NC7 3NN7 NO7 NC3 CONECT NO7 1NC7 CONECT NC3 3NC7 NC4 NC2 CONECT NC4 3NC3 NC5 H4 CONECT NC5 3NC4 CGS NC6 CONECT CGS 4NC5 CBS 1HGS 2HGS CONECT CBS 4 CGS CAS 1HBS 2HBS CONECT CAS 4 CBS OAS C S HAS CONECT OAS 2 CAS H1 CONECT C S 3 CAS O1S O2S CONECT O1S 1 C S CONECT O2S 2 C S H2S CONECT NC6 3NC5 NN1 H6 CONECT NN1 3NC6 NC2 NC1* CONECT NC2 3NC3 NN1 H2 CONECT NC1* 4NN1 NO4* NC2* H1* CONECT NO4* 2NC1* NC4* CONECT NC4* 4NO4* NC5* NC3* H4* CONECT NC5* 4NC4* NO5* 1H5* 2H5* CONECT NO5* 2NC5* NP CONECT NP 4NO5* NO1 NO2 O3 CONECT NO1 2NP HO1 CONECT NO2 1NP CONECT O3 2NP AP CONECT AP 4 O3 AO1 AO2 AO5* CONECT AO1 1AP CONECT AO2 1AP CONECT AO5* 2AP AC5* CONECT AC5* 4AO5* AC4* 1H1 2H1 CONECT AC4* 4AC5* AO4* AC3* H5 CONECT AO4* 2AC4* AC1* CONECT AC1* 4AO4* AC2* AN9 H7 CONECT AC2* 4AC1* AO2* AC3* H2* CONECT AO2* 2AC2* H8 CONECT AC3* 4AC4* AC2* AO3* H3* CONECT AO3* 2AC3* H9 CONECT AN9 3AC1* AC8 AC4 CONECT AC8 3AN9 AN7 H10 CONECT AN7 2AC8 AC5 CONECT AC5 3AN7 AC6 AC4 CONECT AC6 3AC5 AN6 AN1 CONECT AN6 3AC6 1HN6 2HN6 CONECT AN1 2AC6 AC2 CONECT AC2 3AN1 AN3 H11 CONECT AN3 2AC2 AC4 CONECT AC4 3AN9 AC5 AN3 CONECT NC3* 4NC4* NO3* NC2* H12 CONECT NO3* 2NC3* H13 CONECT NC2* 4NC1* NC3* NO2* H14 CONECT NO2* 2NC2* H15 CONECT 1HN7 1NN7 CONECT 2HN7 1NN7 CONECT H4 1NC4 CONECT 1HGS 1 CGS CONECT 2HGS 1 CGS CONECT 1HBS 1 CBS CONECT 2HBS 1 CBS CONECT HAS 1 CAS CONECT H1 1 OAS CONECT H2S 1 O2S CONECT H6 1NC6 CONECT H2 1NC2 CONECT H1* 1NC1* CONECT H4* 1NC4* CONECT 1H5* 1NC5* CONECT 2H5* 1NC5* CONECT HO1 1NO1 CONECT 1H1 1AC5* CONECT 2H1 1AC5* CONECT H5 1AC4* CONECT H7 1AC1* CONECT H2* 1AC2* CONECT H8 1AO2* CONECT H3* 1AC3* CONECT H9 1AO3* CONECT H10 1AC8 CONECT 1HN6 1AN6 CONECT 2HN6 1AN6 CONECT H11 1AC2 CONECT H12 1NC3* CONECT H13 1NO3* CONECT H14 1NC2* CONECT H15 1NO2* END HET LNC 84 HETSYN LNC S-LAC-NAD+ HETNAM LNC (3S)-5-(3-CARBOXY-3-HYDROXYPROPYL) NICOTINAMIDE- HETNAM 2 LNC ADENINE-DINUCLEOTIDE FORMUL LNC C25 H33 N7 O17 P2 RESIDUE LNG 44 CONECT O11 2 HO C1 CONECT O1 1 C1 CONECT C1 3 O11 O1 C2 CONECT C2 4 C1 C3 1H2C 2H2C CONECT C3 4 C2 C4 1H3C 2H3C CONECT C4 4 C3 C5 1H4C 2H4C CONECT C5 4 C4 C6 1H5C 2H5C CONECT C6 4 C5 C7 1H6C 2H6C CONECT C7 4 C6 C8 1H7C 2H7C CONECT C8 4 C7 C9 1H8C 2H8C CONECT C9 4 C8 C10 1H9C 2H9C CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 1H13 2H13 3H13 CONECT C14 4 C12 1H14 2H14 3H14 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT HO 1 O11 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 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 H13 1 C1 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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT HO1 1 O1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 END HET LNL 50 HETNAM LNL ALPHA-LINOLENIC ACID FORMUL LNL C18 H30 O2 RESIDUE LNO 24 CONECT N 3 CA 1HN 2HN CONECT CA 4 N C CB HA CONECT C 3 CA O N2 CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG 1HD1 2HD1 3HD1 CONECT CD2 4 CG 1HD2 2HD2 3HD2 CONECT N2 3 C ON2 HN2 CONECT ON2 2 N2 HO2 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 CG CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 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 1H1 2H1 3H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 O4 1H3 2H3 CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 1H5 2H5 CONECT C6 4 C5 O7 1H6 2H6 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 1H8 2H8 CONECT C9 4 C8 O10 1H9 2H9 CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 N14 1H13 2H13 CONECT N14 3 C13 C15 1H14 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 1H21 2H21 CONECT 1H21 1 N21 CONECT 2H21 1 N21 CONECT 1H14 1 N14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 END HET LNQ 45 HETNAM LNQ 3-AMINO-4-{3-[2-(2-PROPOXY-ETHOXY)-ETHOXY]- HETNAM 2 LNQ PROPYLAMINO}-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 1H8 2H8 CONECT N1 3 C8 1HN1 2HN1 CONECT H7 1 C7 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 END HET LNR 23 HETSYN LNR NORADRENALINE HETNAM LNR L-NOREPINEPHRINE FORMUL LNR C8 H11 N1 O3 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 1HC 2HC CONECT N1 3 C 1H1N 2H1N CONECT N7 3 C2 C1' H7 CONECT HXT 1 OXT CONECT H7 1 N7 CONECT H2' 1 C2' CONECT H6' 1 C6' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT 1HC 1 C CONECT 2HC 1 C CONECT 1H1N 1 N1 CONECT 2H1N 1 N1 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 1H8C 2H8C CONECT C9 4 C8 C12 N1 H9 CONECT C12 4 C9 C15 1H12 2H12 CONECT C15 4 C12 C13 1H15 2H15 CONECT C13 4 C15 C11 1H13 2H13 CONECT C11 4 C13 N1 C14 H11 CONECT N1 3 C9 C11 C22 CONECT C22 4 N1 1H22 2H22 3H22 CONECT C14 4 C11 C16 1H14 2H14 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 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H11 1 C11 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT H16 1 C16 CONECT HA 1 O2 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H10 1 C10 END HET LOB 52 HETSYN LOB 2-{(2S,6R)-6-[(2R)-2-HYDROXY-2-PHENYLETHYL]-1- HETSYN 2 LOB METHYLPIPERIDIN-2-YL}-1-PHENYLETHANONE HETNAM LOB LOBELINE FORMUL LOB C22 H27 N1 O2 RESIDUE LOF 22 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 O3 H2 CONECT O3 2 C2 HO3 CONECT C3 4 C2 C1' 1H3 2H3 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 HO3 1 O3 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 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 23 CONECT CD1 4 CG 1HD1 2HD1 3HD1 CONECT CD2 4 CG 1HD2 2HD2 3HD2 CONECT CG 4 CD1 CD2 CB HG CONECT CB 4 CG CA 1HB 2HB CONECT N 3 CA 1HN 2HN CONECT CA 4 CB N C HA CONECT C 4 CA O 1H 2H CONECT O 2 C HO CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 1 CD2 CONECT HG 1 CG CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1H 1 C CONECT 2H 1 C CONECT HO 1 O END HET LOL 23 HETNAM LOL LEUCINOL FORMUL LOL C6 H15 N1 O1 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 1HN1 2HN1 CONECT C1 4 N1 C2 1H1 2H1 CONECT C2 4 C1 O1 1H2 2H2 CONECT O1 2 C2 P1 CONECT P1 4 O1 O4 O2 O3 CONECT O2 2 P1 C3 CONECT O3 2 P1 HO3 CONECT O4 1 P1 CONECT C3 4 O2 C4 1H3 2H3 CONECT C4 4 C3 C5 O5 H4 CONECT C5 4 C4 O6 1H5 2H5 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 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 1H23 2H23 3H23 CONECT C24 3 O6 C25 O8 CONECT O8 1 C24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 4 C29 C31 1H30 2H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C33 C35 1H34 2H34 CONECT C35 4 C34 1H35 2H35 3H35 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HO3 1 O3 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 END HET LOP 113 HETSYN LOP LAURYL OLEYL PHOSPHATIDYL ETHANOLAMINE HETNAM LOP (1R)-2-{[(R)-(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}- HETNAM 2 LOP 1-[(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 1H5 2H5 CONECT C4 4 C3 C5 1H4 2H4 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 1H22 2H22 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 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H82 1 O82 CONECT HN2 1 N2 CONECT H22 1 C22 CONECT 1H22 1 N22 CONECT 2H22 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- HETSYN 2 LOR BICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID HETNAM LOR LORACABEF FORMUL LOR C16 H16 N3 O4 CL1 RESIDUE LOS 50 CONECT OS 5 N2 N13 N26 N37 ND1 CONECT N2 3OS C3 C7 CONECT C3 3 N2 C4 1H3 CONECT C4 3 C3 C5 1H4 CONECT C5 3 C4 C6 1H5 CONECT C6 3 C5 C7 1H6 CONECT C7 3 N2 C6 C8 CONECT C8 3 C7 C9 N13 CONECT C9 3 C8 C10 1H9 CONECT C10 3 C9 C11 1H10 CONECT C11 3 C10 C12 1H11 CONECT C12 3 C11 N13 1H12 CONECT N13 3OS C8 C12 CONECT N26 3OS C27 C31 CONECT C27 3 N26 C28 1H27 CONECT C28 3 C27 C29 1H28 CONECT C29 3 C28 C30 1H29 CONECT C30 3 C29 C31 1H30 CONECT C31 3 N26 C30 C32 CONECT C32 3 C31 C33 N37 CONECT C33 3 C32 C34 1H33 CONECT C34 3 C33 C35 1H34 CONECT C35 3 C34 C36 1H35 CONECT C36 3 C35 N37 1H36 CONECT N37 3OS C32 C36 CONECT CG 3 CD2 ND1 1HG CONECT CD2 3 CG NE2 1HD2 CONECT ND1 3OS CG CE1 CONECT CE1 3 ND1 NE2 1HE1 CONECT NE2 3 CD2 CE1 1HE2 CONECT 1H5 1 C5 CONECT 1H4 1 C4 CONECT 1H3 1 C3 CONECT 1H6 1 C6 CONECT 1H9 1 C9 CONECT 1H10 1 C10 CONECT 1H11 1 C11 CONECT 1H12 1 C12 CONECT 1H27 1 C27 CONECT 1H28 1 C28 CONECT 1H29 1 C29 CONECT 1H30 1 C30 CONECT 1H33 1 C33 CONECT 1H34 1 C34 CONECT 1H35 1 C35 CONECT 1H36 1 C36 CONECT 1HE1 1 CE1 CONECT 1HE2 1 NE2 CONECT 1HD2 1 CD2 CONECT 1HG 1 CG END HET LOS 50 HETNAM LOS LAMBDA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE OSMIUM (II) FORMUL LOS C23 H20 N6 OS1 2+ RESIDUE LOV 41 CONECT CD1 4 C1G 1HD1 2HD1 3HD1 CONECT CD2 4 C1G 1HD2 2HD2 3HD2 CONECT C1G 4 CD1 CD2 C1B H1G CONECT C1B 4 C1G C1A 1H1B 2H1B CONECT C1A 4 C1B CS N H1A CONECT CS 4 C1A CT OS 1HS CONECT N 3 C1A 1HN 2HN CONECT OS 2 CS HOS CONECT CT 4 CS CA 1HT 2HT CONECT CA 4 CT CB C HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB 1HG1 2HG1 3HG1 CONECT CG2 4 CB 1HG2 2HG2 3HG2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 1 CD2 CONECT H1G 1 C1G CONECT 1H1B 1 C1B CONECT 2H1B 1 C1B CONECT H1A 1 C1A CONECT 1HS 1 CS CONECT 1HN 1 N CONECT 2HN 1 N CONECT HOS 1 OS CONECT 1HT 1 CT CONECT 2HT 1 CT CONECT HA 1 CA CONECT HB 1 CB CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 3HG1 1 CG1 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 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 1H5 2H5 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 HO22 1 O22 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 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 1H1 2H1 3H1 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 1H24 2H24 3H24 CONECT N26 3 C21 C27 HNQ CONECT C27 4 N26 C32 C28 H27 CONECT C30 4 C29 1H30 2H30 3H30 CONECT C31 4 C29 1H31 2H31 3H31 CONECT C32 4 C27 C33 O34 H32 CONECT C33 4 C32 C35 1H33 2H33 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 1H6 2H6 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 1H25 2H25 3H25 CONECT C28 4 C27 C29 1H28 2H28 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 1H39 2H39 CONECT C40 4 C39 1H40 2H40 3H40 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 1H45 2H45 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 1HN 2HN CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H20 1 C20 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT HNQ 1 N26 CONECT H27 1 C27 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HNJ 1 N19 CONECT H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H29 1 C29 CONECT HOY 1 O34 CONECT HN7 1 N37 CONECT H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 1 C40 CONECT HN3 1 N43 CONECT H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1HN 1 N58 CONECT 2HN 1 N58 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 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 LP1 116 HETNAM LP1 4-[2-(2-ACETYLAMINO-3-NAPHTALEN-1-YL-PROPIONYLAMINO)- HETNAM 2 LP1 4-METHYL-PENTANOYLAMINO]-3-HYDROXY-6-METHYL-HEPTANOIC HETNAM 3 LP1 ACID [1-(1-CARBAMOYL-2-NAPHTHALEN-1-YL-ETHYLCARBAMOYL) HETNAM 4 LP1 -PROPYL]-AMIDE FORMUL LP1 C45 H58 N6 O7 RESIDUE LP2 116 CONECT C1 4 C2 1H1 2H1 3H1 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 1H6 2H6 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 1H24 2H24 3H24 CONECT C25 4 C23 1H25 2H25 3H25 CONECT N26 3 C21 C27 HNQ CONECT C27 4 N26 C28 C32 H27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 4 C28 C30 C31 H29 CONECT C30 4 C29 1H30 2H30 3H30 CONECT C31 4 C29 1H31 2H31 3H31 CONECT C32 4 C27 C33 O34 H32 CONECT C33 4 C32 C35 1H33 2H33 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 1H39 2H39 CONECT C40 4 C39 1H40 2H40 3H40 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 1H45 2H45 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 1HN 2HN CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 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 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT HNQ 1 N26 CONECT H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT HOY 1 O34 CONECT HN7 1 N37 CONECT H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 1 C40 CONECT HN3 1 N43 CONECT H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 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 1HN 1 N58 CONECT 2HN 1 N58 END HET LP2 116 HETNAM LP2 N2-[[[3-NAPHTYL-N-METHYLCARBONYL-ALANINYL-VALINYL]- HETNAM 2 LP2 AMINO-[1-[2-METHYL-PROPANYL]-2-HYDROXY-PROPAN-3-YL]- HETNAM 3 LP2 CARBONYL]-3-METHYL-ALANYL]-3-NAPHTYL-ALANYL-AMINE FORMUL LP2 C45 H58 N6 O7 RESIDUE LP3 90 CONECT C1 4 C2 O3P 1H1 2H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 1H3 2H3 CONECT C4 4 O4P C5 1H4 2H4 CONECT C5 4 C4 N 1H5 2H5 CONECT C6 4 N 1H6 2H6 3H6 CONECT C7 4 N 1H7 2H7 3H7 CONECT C8 4 N 1H8 2H8 3H8 CONECT C11 3 C12 O11 O3 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 4 C27 1H28 2H28 3H28 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 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H1P 1 O1P CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 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 LPA 26 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C1 3 O1 O2 C2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 S6 H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 S8 1H8 2H8 CONECT S8 2 C8 S6 CONECT S6 2 C6 S8 CONECT HO2 1 O2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 END HET LPA 26 HETNAM LPA LIPOIC ACID FORMUL LPA C8 H14 O2 S2 RESIDUE LPC 78 CONECT C0A 4 N1 1H0A 2H0A 3H0A CONECT C0B 4 N1 1H0B 2H0B 3H0B CONECT C0C 4 N1 1H0C 2H0C 3H0C CONECT N1 4 C0A C0B C0C C2 CONECT C2 4 N1 C3 1H2 2H2 CONECT C3 4 C2 O4 1H3 2H3 CONECT O4 2 C3 P5 CONECT P5 4 O4 O5A O5B O6 CONECT O5A 2 P5 AHO5 CONECT O5B 1 P5 CONECT O6 2 P5 C7 CONECT C7 4 O6 C8 1H7 2H7 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 OQ2 1H9 2H9 CONECT OQ1 1 CA CONECT OQ2 2 C9 CA CONECT CA 3 OQ1 OQ2 CB CONECT CB 4 CA CC 1HB 2HB CONECT CC 4 CB CD 1HC 2HC CONECT CD 4 CC CE 1HD 2HD CONECT CE 4 CD CF 1HE 2HE CONECT CF 4 CE CG 1HF 2HF CONECT CG 4 CF CH 1HG 2HG CONECT CH 4 CG CI 1HH 2HH CONECT CI 4 CH CJ 1HI 2HI CONECT CJ 4 CI CK 1HJ 2HJ CONECT CK 4 CJ CL 1HK 2HK CONECT CL 4 CK CM 1HL 2HL CONECT CM 4 CL CN 1HM 2HM CONECT CN 4 CM 1HN 2HN 3HN CONECT 1H0A 1 C0A CONECT 2H0A 1 C0A CONECT 3H0A 1 C0A CONECT 1H0B 1 C0B CONECT 2H0B 1 C0B CONECT 3H0B 1 C0B CONECT 1H0C 1 C0C CONECT 2H0C 1 C0C CONECT 3H0C 1 C0C CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT AHO5 1 O5A CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HC 1 CC CONECT 2HC 1 CC CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 1HF 1 CF CONECT 2HF 1 CF CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HH 1 CH CONECT 2HH 1 CH CONECT 1HI 1 CI CONECT 2HI 1 CI CONECT 1HJ 1 CJ CONECT 2HJ 1 CJ CONECT 1HK 1 CK CONECT 2HK 1 CK CONECT 1HL 1 CL CONECT 2HL 1 CL CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 1HN 1 CN CONECT 2HN 1 CN CONECT 3HN 1 CN END HET LPC 78 HETNAM LPC [1-MYRISTOYL-GLYCEROL-3-YL]PHOSPHONYLCHOLINE FORMUL LPC C22 H47 N1 O7 P1 1+ RESIDUE LPE 91 CONECT C1 4 O1 C2 1H1 2H1 CONECT O1 2 C1 C11 CONECT C2 4 C1 O2H C3 1H2 CONECT O2H 2 C2 1HO2 CONECT C3 4 C2 O3 1H3 2H3 CONECT C11 4 O1 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT O3 2 C3 P CONECT P 4 O3 O31 O32 O33 CONECT O31 1 P CONECT O32 2 P 1HO3 CONECT O33 2 P C31 CONECT C31 4 O33 C32 1H31 2H31 CONECT C32 4 C31 N 1H32 2H32 CONECT N 4 C32 C1N C2N C3N CONECT C1N 4 N 1H1N 2H1N 3H1N CONECT C2N 4 N 1H2N 2H2N 3H2N CONECT C3N 4 N 1H3N 2H3N 3H3N CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 4 C27 1H28 2H28 3H28 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 1HO2 1 O2H CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1HO3 1 O32 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H3N 1 C3N CONECT 2H3N 1 C3N CONECT 3H3N 1 C3N CONECT 1H1N 1 C1N CONECT 2H1N 1 C1N CONECT 3H1N 1 C1N CONECT 1H2N 1 C2N CONECT 2H2N 1 C2N CONECT 3H2N 1 C2N 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 1H4 2H4 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 1HL2 2HL2 3HL2 CONECT CA1 4 CN2 CA2 1HA1 2HA1 CONECT CA2 4 CA1 CA3 CA4 HA2 CONECT CA3 4 CA2 1HA3 2HA3 3HA3 CONECT CA4 4 CA2 1HA4 2HA4 3HA4 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 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 1HL2 1 CL2 CONECT 2HL2 1 CL2 CONECT 3HL2 1 CL2 CONECT 1HA1 1 CA1 CONECT 2HA1 1 CA1 CONECT HA2 1 CA2 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT 3HA3 1 CA3 CONECT 1HA4 1 CA4 CONECT 2HA4 1 CA4 CONECT 3HA4 1 CA4 END HET LPF 49 HETNAM LPF 1,1,1-TRIFLUORO-3-((N-ACETYL)-L-LEUCYLAMIDO)-4-PHENYL- HETNAM 2 LPF BUTAN-2-ONE(N-ACETYL-L-LEUCYL-L-PHENYLALANYL HETNAM 3 LPF TRIFLUOROMETHYL KETONE) FORMUL LPF C18 H23 N2 O3 F3 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 1HN 2HN CONECT CA 4 CB C N HCA CONECT CG 2 CB HCG CONECT HCA 1 CA CONECT HCG 1 CG CONECT HXT 1 OXT CONECT 1HN 1 N CONECT 2HN 1 N 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 1HN 2HN CONECT CA 4 N CB CH HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG 1HD1 2HD1 3HD1 CONECT CD2 4 CG 1HD2 2HD2 3HD2 CONECT CH 4 CA CM OH HH CONECT OH 2 CH HO CONECT CM 4 CH CA1 1HM 2HM CONECT CA1 4 CM CB1 C HA1 CONECT CB1 4 CA1 CG1 1HB1 2HB1 CONECT CG1 4 CB1 CD3 CD4 HG1 CONECT CD3 4 CG1 1HD3 2HD3 3HD3 CONECT CD4 4 CG1 1HD4 2HD4 3HD4 CONECT C 3 CA1 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 CG CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 1 CD2 CONECT HH 1 CH CONECT HO 1 OH CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT HA1 1 CA1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT HG1 1 CG1 CONECT 1HD3 1 CD3 CONECT 2HD3 1 CD3 CONECT 3HD3 1 CD3 CONECT 1HD4 1 CD4 CONECT 2HD4 1 CD4 CONECT 3HD4 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 C2 N O CONECT O 1 C1 CONECT N 3 C1 1HN 2HN CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 S6 H6 CONECT S6 2 C6 HS6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 S8 1H8 2H8 CONECT S8 2 C8 HS8 CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H6 1 C6 CONECT HS6 1 S6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 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 1HC6 2HC6 CONECT C7 4 C6 C8 O9 HC7 CONECT C8 4 C7 O27 1HC8 2HC8 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 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 1H26 2H26 3H26 CONECT C29 3 O27 O28 C30 CONECT O28 1 C29 CONECT C30 4 C29 C31 1H30 2H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C33 C35 1H34 2H34 CONECT C35 4 C34 C36 1H35 2H35 CONECT C36 4 C35 C37 1H36 2H36 CONECT C37 4 C36 C38 1H37 2H37 CONECT C38 4 C37 C39 1H38 2H38 CONECT C39 4 C38 C40 1H39 2H39 CONECT C40 4 C39 C41 1H40 2H40 CONECT C41 4 C40 C42 1H41 2H41 CONECT C42 4 C41 C43 1H42 2H42 CONECT C43 4 C42 C44 1H43 2H43 CONECT C44 4 C43 1H44 2H44 3H44 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT HC7 1 C7 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 END HET LPP 113 HETSYN LPP 1,2-DIPALMITOYL-SN-GLYCERO-3-PHOSPHATE; L-B,G- HETSYN 2 LPP DIPALMITOYL-A-PHOSPHATIDIC ACID DISODIUM SALT; 3-SN- HETSYN 3 LPP PHOSPHATIDIC ACID; 1,2-DIPALMITOYLDISODIUM SALT HETNAM LPP 2-(HEXADECANOYLOXY)-1-[(PHOSPHONOOXY)METHYL]ETHYL HETNAM 2 LPP HEXADECANOATE 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 1H3N 2H3N 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 2H6 CONECT C7 4 C6 C8 H7 2H7 CONECT C8 4 N2 C7 1H8C 2H8C CONECT C9 3 O4 O5 C5 CONECT C10 4 C2 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 N3 C12 1H13 2H13 CONECT C14 4 C4 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 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 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 1H3N 1 N3 CONECT 2H3N 1 N3 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H6 1 C6 CONECT H7 1 C7 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT 2H6 1 C6 CONECT 2H7 1 C7 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 HT2 C CONECT C 3 OT2 OT1 C12 CONECT OT1 1 C CONECT C12 4 C H12 N C11 CONECT N 3 C12 1HN 2HN CONECT C11 4 C12 1H11 2H11 O12 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 1H1 2H1 C2 CONECT C2 4 C1 H2 O21 C3 CONECT O21 2 C2 H21 CONECT C3 4 C2 1H3 2H3 O31 CONECT O31 2 C3 C31 CONECT C31 4 O31 H31 O32 C32 CONECT O32 2 C31 H32 CONECT C32 4 C31 1H32 2H32 C33 CONECT C33 4 C32 1H33 2H33 C34 CONECT C34 4 C33 1H34 2H34 C35 CONECT C35 4 C34 1H35 2H35 C36 CONECT C36 4 C35 1H36 2H36 C37 CONECT C37 4 C36 1H37 2H37 C38 CONECT C38 4 C37 1H38 2H38 C39 CONECT C39 4 C38 1H39 2H39 C40 CONECT C40 4 C39 1H40 2H40 C41 CONECT C41 4 C40 1H41 2H41 C42 CONECT C42 4 C41 1H42 2H42 C43 CONECT C43 4 C42 1H43 2H43 C44 CONECT C44 4 C43 1H44 2H44 C45 CONECT C45 4 C44 1H45 2H45 3H45 CONECT HT2 1 OT2 CONECT H12 1 C12 CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H14 1 O14 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT H21 1 O21 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H31 1 C31 CONECT H32 1 O32 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 1 C45 END HET LPS 76 HETSYN LPS LYSOPHOSPHOTIDYLSERINE HETNAM LPS O-{HYDROXY[((2R)-2-HYDROXY-3-{[(1S)-1- HETNAM 2 LPS HYDROXYPENTADECYL]OXY}PROPYL)OXY]PHOSPHORYL}-L-SERINE FORMUL LPS C21 H44 N1 O9 P1 RESIDUE LPT 25 CONECT C8 4 C7 C3 1H8 2H8 CONECT C7 4 C8 C6 1H7 2H7 CONECT C6 4 C7 C5 1H6 2H6 CONECT C5 4 C6 C4 1H5 2H5 CONECT C4 4 C5 C3 1H4 2H4 CONECT C3 4 C8 C4 N2 H3 CONECT N2 4 C3 PT 1HN2 2HN2 CONECT N1 4PT 1HN1 2HN1 3HN1 CONECT PT 2 N2 N1 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H3 1 C3 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 3HN1 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 1H01 2H01 3H01 CONECT C03 3 C02 C04 C15 CONECT C04 3 C03 C05 C06 CONECT C05 4 C04 1H05 2H05 3H05 CONECT C06 3 C04 C09 C07 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 C14 C11 H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C10 C13 1H14 2H14 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 C24 C21 CONECT C21 4 N06 C22 1H21 2H21 CONECT C22 4 C21 N07 1H22 2H22 CONECT N07 3 C22 C23 H07 CONECT C23 4 N07 C24 1H23 2H23 CONECT C24 4 N06 C23 1H24 2H24 CONECT 1H01 1 C01 CONECT 2H01 1 C01 CONECT 3H01 1 C01 CONECT 1H05 1 C05 CONECT 2H05 1 C05 CONECT 3H05 1 C05 CONECT H04 1 N04 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H07 1 N07 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H1 1 C07 CONECT H10 1 C10 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 END HET LQQ 62 HETNAM LQQ 6-ACETYL-8-CYCLOPENTYL-5-METHYL-2-[(5-PIPERAZIN-1- HETNAM 2 LQQ YLPYRIDIN-2-YL)AMINO]PYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE FORMUL LQQ C24 H29 N7 O2 RESIDUE LRB 116 CONECT RU 6 N2 N13 N14 N25 N26 N37 CONECT N2 3RU 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 3RU C8 C12 CONECT N14 3RU 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 3RU C20 C24 CONECT N26 3RU 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 3RU C32 C36 CONECT C38 4 C17 3H38 2H38 1H38 CONECT C39 4 C22 C40 2H39 1H39 CONECT C40 4 C39 C41 2H40 1H40 CONECT C41 4 C40 C42 2H41 1H41 CONECT C42 4 C41 C43 2H42 1H42 CONECT C43 4 C42 C44 2H43 1H43 CONECT C44 4 C43 C45 2H44 1H44 CONECT C45 4 C44 C46 2H45 1H45 CONECT C46 4 C45 C48 2H46 1H46 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 2H51 1H51 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 2H55 1H55 CONECT C56 4 C55 C57 C59 H56 CONECT C57 4 C50 C56 2H57 1H57 CONECT C58 4 C50 C54 2H58 1H58 CONECT C59 4 C52 C56 2H59 1H59 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 3H38 1 C38 CONECT 2H38 1 C38 CONECT 1H38 1 C38 CONECT 2H39 1 C39 CONECT 1H39 1 C39 CONECT 2H40 1 C40 CONECT 1H40 1 C40 CONECT 2H41 1 C41 CONECT 1H41 1 C41 CONECT 2H42 1 C42 CONECT 1H42 1 C42 CONECT 2H43 1 C43 CONECT 1H43 1 C43 CONECT 2H44 1 C44 CONECT 1H44 1 C44 CONECT 2H45 1 C45 CONECT 1H45 1 C45 CONECT 2H46 1 C46 CONECT 1H46 1 C46 CONECT H49 1 N49 CONECT H50 1 C50 CONECT 2H51 1 C51 CONECT 1H51 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT 2H55 1 C55 CONECT 1H55 1 C55 CONECT H56 1 C56 CONECT 2H57 1 C57 CONECT 1H57 1 C57 CONECT 2H58 1 C58 CONECT 1H58 1 C58 CONECT 2H59 1 C59 CONECT 1H59 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 LRU 50 CONECT RU 5 N2 N13 N26 N37 ND1 CONECT N2 3RU C3 C7 CONECT C3 3 N2 C4 1H3 CONECT C4 3 C3 C5 1H4 CONECT C5 3 C4 C6 1H5 CONECT C6 3 C5 C7 1H6 CONECT C7 3 N2 C6 C8 CONECT C8 3 C7 C9 N13 CONECT C9 3 C8 C10 1H9 CONECT C10 3 C9 C11 1H10 CONECT C11 3 C10 C12 1H11 CONECT C12 3 C11 N13 1H12 CONECT N13 3RU C8 C12 CONECT N26 3RU C27 C31 CONECT C27 3 N26 C28 1H27 CONECT C28 3 C27 C29 1H28 CONECT C29 3 C28 C30 1H29 CONECT C30 3 C29 C31 1H30 CONECT C31 3 N26 C30 C32 CONECT C32 3 C31 C33 N37 CONECT C33 3 C32 C34 1H33 CONECT C34 3 C33 C35 1H34 CONECT C35 3 C34 C36 1H35 CONECT C36 3 C35 N37 1H36 CONECT N37 3RU C32 C36 CONECT CG 3 CD2 ND1 1HG CONECT CD2 3 CG NE2 1HD2 CONECT ND1 3RU CG CE1 CONECT CE1 3 ND1 NE2 1HE1 CONECT NE2 3 CD2 CE1 1HE2 CONECT 1H5 1 C5 CONECT 1H4 1 C4 CONECT 1H3 1 C3 CONECT 1H6 1 C6 CONECT 1H9 1 C9 CONECT 1H10 1 C10 CONECT 1H11 1 C11 CONECT 1H12 1 C12 CONECT 1H27 1 C27 CONECT 1H28 1 C28 CONECT 1H29 1 C29 CONECT 1H30 1 C30 CONECT 1H33 1 C33 CONECT 1H34 1 C34 CONECT 1H35 1 C35 CONECT 1H36 1 C36 CONECT 1HE1 1 CE1 CONECT 1HE2 1 NE2 CONECT 1HD2 1 CD2 CONECT 1HG 1 CG END HET LRU 50 HETNAM LRU LAMBDA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE RUTHENIUM (II) FORMUL LRU C23 H20 N6 RU1 2+ RESIDUE LS1 38 CONECT N1 3 C2 C8 NH1 CONECT C2 3 N1 C3 O11 CONECT C3 3 C2 C9 C12 CONECT C4 3 C5 C9 1H4 CONECT C5 3 C4 C6 1H5 CONECT C6 3 C5 C7 1H6 CONECT C7 3 C6 C8 1H7 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT O11 1 C2 CONECT C12 3 C3 N17 1H12 CONECT N17 3 C12 C20 NH17 CONECT C20 3 N17 C21 C25 CONECT C21 3 C20 C22 1H21 CONECT C22 3 C21 C23 1H22 CONECT C23 3 C22 C24 S30 CONECT C24 3 C23 C25 1H24 CONECT C25 3 C20 C24 1H25 CONECT S30 4 C23 O31 O32 N33 CONECT O31 1 S30 CONECT O32 1 S30 CONECT N33 3 S30 C35 NH33 CONECT C35 4 N33 1H35 2H35 3H35 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT NH33 1 N33 CONECT 1H24 1 C24 CONECT 1H25 1 C25 CONECT 1H21 1 C21 CONECT 1H22 1 C22 CONECT NH17 1 N17 CONECT 1H12 1 C12 CONECT 1H4 1 C4 CONECT 1H5 1 C5 CONECT 1H6 1 C6 CONECT 1H7 1 C7 CONECT NH1 1 N1 END HET LS1 38 HETNAM LS1 N-METHYL-4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE) HETNAM 2 LS1 METHYL]AMINO}BENZENESULFONAMIDE FORMUL LS1 C16 H15 N3 O3 S1 RESIDUE LS2 42 CONECT N1 3 C2 C8 NH1 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 1H6 CONECT C7 3 C6 C8 1H7 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 1H14 CONECT N15 2 C5 C14 CONECT N19 3 N12 C21 NH19 CONECT C21 3 N19 C22 C26 CONECT C22 3 C21 C23 1H22 CONECT C23 3 C22 C24 1H23 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 1H25 CONECT C26 3 C21 C25 1H26 CONECT C29 4 C24 S34 1H29 2H29 CONECT S34 4 C29 O35 O36 N37 CONECT O35 1 S34 CONECT O36 1 S34 CONECT N37 3 S34 C39 NH37 CONECT C39 4 N37 1H39 2H39 3H39 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT NH37 1 N37 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H25 1 C25 CONECT 1H26 1 C26 CONECT NH19 1 N19 CONECT 1H22 1 C22 CONECT 1H23 1 C23 CONECT NH1 1 N1 CONECT 1H7 1 C7 CONECT 1H6 1 C6 CONECT 1H14 1 C14 END HET LS2 42 HETNAM LS2 N-METHYL-{4-[2-(7-OXO-6,7-DIHYDRO-8H-[1,3]THIAZOLO[5, HETNAM 2 LS2 4-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 NH7 CONECT C8 3 N7 C9 C18 CONECT C9 3 C8 C10 1H9 CONECT C10 3 C9 C11 1H10 CONECT C11 3 C10 C12 C17 CONECT C12 3 C11 O13 C16 CONECT O13 2 C12 C14 CONECT C14 3 O13 N15 1H14 CONECT N15 2 C14 C16 CONECT C16 3 C12 N15 1H16 CONECT C17 3 C11 C18 1H17 CONECT C18 3 C8 C17 C19 CONECT C19 3 C6 C18 C20 CONECT C20 3 C19 N21 1H20 CONECT N21 3 C20 C22 NH21 CONECT C22 3 N21 C23 C32 CONECT C23 3 C22 C24 1H23 CONECT C24 3 C23 C25 C30 CONECT C25 4 C24 S26 1H25 2H25 CONECT S26 4 C25 O27 O28 C29 CONECT O27 1 S26 CONECT O28 1 S26 CONECT C29 4 S26 C30 1H29 2H29 CONECT C30 3 C24 C29 C31 CONECT C31 3 C30 C32 1H31 CONECT C32 3 C22 C31 1H32 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H31 1 C31 CONECT 1H23 1 C23 CONECT 1H32 1 C32 CONECT NH21 1 N21 CONECT 1H20 1 C20 CONECT NH7 1 N7 CONECT 1H9 1 C9 CONECT 1H10 1 C10 CONECT 1H17 1 C17 CONECT 1H14 1 C14 CONECT 1H16 1 C16 END HET LS3 43 HETNAM LS3 3-{[(2,2-DIOXIDO-1,3-DIHYDRO-2-BENZOTHIEN-5-YL)AMINO] HETNAM 2 LS3 METHYLENE}-5-(1,3-OXAZOL-5-YL)-1,3-DIHYDRO-2H-INDOL-2- HETNAM 3 LS3 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 1H7 CONECT C8 3 N7 C9 C13 CONECT C9 3 C8 C10 1H9 CONECT C10 3 C9 C11 1H10 CONECT C11 3 C10 C12 1H11 CONECT C12 3 C11 C13 1H12 CONECT C13 3 C8 C12 C14 CONECT C14 3 C6 C13 C15 CONECT C15 3 C14 N16 1H15 CONECT N16 3 C15 C17 NH16 CONECT C17 3 N16 C18 C22 CONECT C18 3 C17 C19 1H18 CONECT C19 3 C18 C20 1H19 CONECT C20 3 C19 C21 S23 CONECT C21 3 C20 C22 1H21 CONECT C22 3 C17 C21 1H22 CONECT S23 4 C20 O24 O25 N26 CONECT O24 1 S23 CONECT O25 1 S23 CONECT N26 3 S23 C27 NH26 CONECT C27 3 N26 S28 N31 CONECT S28 2 C27 C29 CONECT C29 3 S28 C30 1H29 CONECT C30 3 C29 N31 1H30 CONECT N31 2 C27 C30 CONECT 1H30 1 C30 CONECT 1H29 1 C29 CONECT NH26 1 N26 CONECT 1H21 1 C21 CONECT 1H22 1 C22 CONECT 1H19 1 C19 CONECT 1H18 1 C18 CONECT NH16 1 N16 CONECT 1H15 1 C15 CONECT 1H12 1 C12 CONECT 1H11 1 C11 CONECT 1H10 1 C10 CONECT 1H9 1 C9 CONECT 1H7 1 N7 END HET LS4 41 HETNAM LS4 4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL] HETNAM 2 LS4 AMINO}-N-(1,3-THIAZOL-2-YL)BENZENESULFONAMIDE FORMUL LS4 C18 H14 N4 O3 S2 RESIDUE LS5 40 CONECT N1 3 C2 C8 NH1 CONECT C2 3 N1 C3 O11 CONECT C3 3 C2 C9 C12 CONECT C4 3 C5 C9 1H4 CONECT C5 3 C4 C6 1H5 CONECT C6 3 C5 C7 1H6 CONECT C7 3 C6 C8 1H7 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT O11 1 C2 CONECT C12 3 C3 N17 1H12 CONECT N17 3 C12 C20 NH17 CONECT C20 3 N17 C21 C25 CONECT C21 3 C20 C22 1H21 CONECT C22 3 C21 C23 1H22 CONECT C23 3 C22 C24 S30 CONECT C24 3 C23 C25 1H24 CONECT C25 3 C20 C24 1H25 CONECT S30 4 C23 O31 O32 N33 CONECT O31 1 S30 CONECT O32 1 S30 CONECT N33 3 S30 C35 NH33 CONECT C35 3 N33 N36 N37 CONECT N36 2 C35 NH36 CONECT N37 3 C35 1H37 2H37 CONECT NH36 1 N36 CONECT 1H37 1 N37 CONECT 2H37 1 N37 CONECT NH33 1 N33 CONECT 1H24 1 C24 CONECT 1H25 1 C25 CONECT 1H22 1 C22 CONECT 1H21 1 C21 CONECT NH17 1 N17 CONECT 1H12 1 C12 CONECT 1H4 1 C4 CONECT 1H5 1 C5 CONECT 1H6 1 C6 CONECT 1H7 1 C7 CONECT NH1 1 N1 END HET LS5 40 HETNAM LS5 3-{[4-([AMINO(IMINO)METHYL]AMINOSULFONYL)ANILINO] HETNAM 2 LS5 METHYLENE}-2-OXO-2,3-DIHYDRO-1H-INDOLE FORMUL LS5 C16 H15 N5 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 1HN 2HN CONECT CB 4 CA CG 1HBC 2HBC CONECT CG 4 CB CD 1HGC 2HGC CONECT CD 4 CG CE 1HDC 2HDC CONECT CE 4 CD NZ 1HEC 2HEC CONECT NZ 2 CE C4 CONECT C4 3 NZ C3 C5 CONECT C3 4 C4 C2 1H3C 2H3C CONECT C2 4 C3 C1 1H2C 2H2C CONECT C1 3 C2 O2 O1 CONECT O2 2 C1 H2 CONECT O1 1 C1 CONECT C5 4 C4 S6 1H5C 2H5C CONECT S6 4 C5 O6 O5 C7 CONECT O6 1 S6 CONECT O5 1 S6 CONECT C7 4 S6 C8 1H7C 2H7C CONECT C8 3 C7 O7 C9 CONECT O7 1 C8 CONECT C9 4 C8 C10 1H9C 2H9C CONECT C10 4 C9 C11 1H10 2H10 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 1HN 1 N CONECT 2HN 1 N CONECT 1HBC 1 CB CONECT 2HBC 1 CB CONECT 1HGC 1 CG CONECT 2HGC 1 CG CONECT 1HDC 1 CD CONECT 2HDC 1 CD CONECT 1HEC 1 CE CONECT 2HEC 1 CE CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT H2 1 O2 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 1H10 1 C10 CONECT 2H10 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- HETSYN 2 LSO PROPXLIDENEAMINO]-HEXANOIC ACID HETNAM LSO (Z)-N~6~-(3-CARBOXY-1-{[(4-CARBOXY-2-OXOBUTYL) HETNAM 2 LSO SULFONYL]METHYL}PROPYLIDENE)-L-LYSINE FORMUL LSO C16 H26 N2 O9 S1 RESIDUE LSP 33 CONECT N 4 C12 1HN 2HN 3HN CONECT C12 4 N C11 1H12 2H12 CONECT C11 4 C12 O13 1H11 2H11 CONECT P 4 O11 O12 O14 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 H2 C3 CONECT O21 2 C2 H21 CONECT C3 4 C2 H31 H32 O31 CONECT O31 2 C3 C31 CONECT C31 3 O31 O32 C32 CONECT O32 1 C31 CONECT C32 4 C31 1H32 2H32 3H32 CONECT H21 1 O21 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H14 1 O14 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1HN 1 N CONECT 2HN 1 N CONECT 3HN 1 N 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- HETNAM 2 LSP PHOSPHAUNDECAN-1-AMINIUM 4-OXIDE FORMUL LSP C7 H17 N1 O7 P1 1+ RESIDUE LTA 37 CONECT N 3 CA 1HN 2HN CONECT CA 4 N C CB HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG CE 1HD 2HD CONECT CE 4 CD NZ 1HE 2HE CONECT NZ 3 CE 1HZ 2HZ CONECT C 4 CA C2 O H CONECT O 2 C HO CONECT C2 4 C C1 1H2 2H2 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 C9 CONECT C9 4 O2 C10 1H9 2H9 CONECT C10 4 C9 1H10 2H10 3H10 CONECT HO 1 O CONECT H 1 C CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 1HZ 1 NZ CONECT 2HZ 1 NZ CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 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 1HC1 2HC1 3HC1 CONECT C2 4 C1 C6 O21 C22 CONECT C6 4 C2 C7 1HC6 2HC6 CONECT C7 4 C6 C10 1HC7 2HC7 CONECT C10 3 C7 C13 O20 CONECT C13 4 C10 C14 1H13 2H13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT O20 1 C10 CONECT O21 2 C2 H21 CONECT C22 4 C2 1H22 2H22 3H22 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 3HC1 1 C1 CONECT H21 1 O21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 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 1HH3 2HH3 CONECT CA 4 NH3 CB C HA CONECT CB 4 CA CG 1HB 2HB 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 1HN 2HN 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 1HB 1 CB CONECT 2HB 1 CB CONECT HA 1 CA CONECT 1HH3 1 NH3 CONECT 2HH3 1 NH3 CONECT 1HN 1 N CONECT 2HN 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 1HB 2HB 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 1HB 1 CB CONECT 2HB 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 LU 1 CONECT LU 0 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 1H7M 2H7M 3H7M CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 1H8M 2H8M 3H8M CONECT C9 3 C9A C8 HC9 CONECT N10 2 C10 C9A CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HC6 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 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 1H2 2H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 1H4 2H4 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 1H16 2H16 3H16 CONECT C17 4 C1 1H17 2H17 3H17 CONECT C18 4 C5 1H18 2H18 3H18 CONECT C19 4 C9 1H19 2H19 3H19 CONECT C20 4 C13 1H20 2H20 3H20 CONECT O3 2 C3 HO3 CONECT C21 4 C22 C26 C36 C37 CONECT C22 4 C21 C23 1H22 2H22 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 C40 C34 CONECT C34 3 C33 C35 H34 CONECT C35 3 C15 C34 H35 CONECT C36 4 C21 1H36 2H36 3H36 CONECT C37 4 C21 1H37 2H37 3H37 CONECT C38 4 C25 1H38 2H38 3H38 CONECT C39 4 C29 1H39 2H39 3H39 CONECT C40 4 C33 1H40 2H40 3H40 CONECT O23 2 C23 H1 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 1 C40 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H15 1 C15 CONECT H14 1 C14 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT H8 1 C8 CONECT H7 1 C7 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H30 1 C30 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 1 C38 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H1 1 O23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 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- HETNAM 2 LUT CAROTENE-3,3'-DIOL FORMUL LUT C40 H56 O2 RESIDUE LUX 116 CONECT C1 4 C2 C6 C16 C17 CONECT C2 4 C1 C3 1H2C 2H2C CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 1H4C 2H4C CONECT C5 3 C4 C6 C18 CONECT C6 4 C1 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 4 C8 C10 C19 H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C20 H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C35 1H15 2H15 CONECT C16 4 C1 1H16 2H16 3H16 CONECT C17 4 C1 1H17 2H17 3H17 CONECT C18 4 C5 1H18 2H18 H18 CONECT C19 4 C9 1H19 2H19 3H19 CONECT C20 4 C13 1H20 2H20 3H20 CONECT O3 2 C3 HA CONECT C21 4 C22 C26 C36 C37 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 O23 H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 3 C24 C26 C38 CONECT C26 4 C21 C25 C27 H26 CONECT C27 4 C26 C28 H27 1H27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 4 C28 C30 C39 H29 CONECT C30 4 C29 C31 1H30 2H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C32 C34 C40 H33 CONECT C34 4 C33 C35 1H34 2H34 CONECT C35 4 C15 C34 1H35 2H35 CONECT C36 4 C21 1H36 2H36 3H36 CONECT C37 4 C21 1H37 2H37 3H37 CONECT C38 4 C25 1H38 2H38 3H38 CONECT C39 4 C29 1H39 2H39 3H39 CONECT C40 4 C33 1H40 2H40 3H40 CONECT O23 2 C23 HB CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT H6 1 C6 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT H3 1 C3 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT HA 1 O3 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H7 1 C7 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT HB 1 O23 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 1 C38 CONECT H27 1 C27 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 1 C40 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H18 1 C18 CONECT H26 1 C26 CONECT 1H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 END HET LUX 116 HETNAM LUX (3R,3'R,6'S,9R,9'R,13R,13'S)-4',5'-DIDEHYDRO-5',6',7', HETNAM 2 LUX 8',9,9',10,10',11,11',12,12',13,13',14,14',15,15'- HETNAM 3 LUX OCTADECAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL FORMUL LUX C40 H74 O2 RESIDUE LVA 68 CONECT O1 2 HO1 C10 CONECT O2 2 HO2 C13 CONECT O3 1 C10 CONECT O8 2 C7 HO8 CONECT O4 2 C24 C15 CONECT C5 3 C8 H5 C6 CONECT C6 3 C5 C14 C9 CONECT C7 4 O8 C17 H7 C16 CONECT C8 3 C5 C11 H8 CONECT C9 4 C6 C15 C12 H9 CONECT C10 3 O1 O3 C21 CONECT C11 4 C8 C12 H11 C20 CONECT C12 4 C9 C11 H12 C18 CONECT C13 4 O2 C21 C17 H13 CONECT C14 3 C6 H14 C22 CONECT C15 4 O4 C9 C19 H15 CONECT C16 4 C7 1H16 2H16 C18 CONECT C17 4 C7 C13 1H17 2H17 CONECT C18 4 C12 C16 1H18 2H18 CONECT C19 4 C15 C22 1H19 2H19 CONECT C20 4 C11 1H20 2H20 3H20 CONECT C21 4 C10 C13 1H21 2H21 CONECT C22 4 C14 C19 H22 C23 CONECT C23 4 C22 1H23 2H23 3H23 CONECT C24 3 O4 O26 C25 CONECT C25 4 C24 C27 C28 H25 CONECT O26 1 C24 CONECT C27 4 C25 1H27 2H27 C29 CONECT C28 4 C25 1H28 2H28 3H28 CONECT C29 4 C27 1H29 2H29 3H29 CONECT HO1 1 O1 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H13 1 C13 CONECT HO2 1 O2 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H7 1 C7 CONECT HO8 1 O8 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H14 1 C14 CONECT H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H15 1 C15 CONECT H25 1 C25 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT H9 1 C9 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 END HET LVA 68 HETNAM LVA (3R,5R)-7-((1R,2R,6S,8R,8AS)-2,6-DIMETHYL-8-{[(2R)-2- HETNAM 2 LVA METHYLBUTANOYL]OXY}-1,2,6,7,8,8A-HEXAHYDRONAPHTHALEN- HETNAM 3 LVA 1-YL)-3,5-DIHYDROXYHEPTANOIC ACID FORMUL LVA C24 H38 O6 RESIDUE LVG 14 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C 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 1HG1 2HG1 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT HB 1 CB CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT HXT 1 OXT END HET LVG 14 HETSYN LVG (2S)-2-AMINO-3-BUTENOIC ACID, (2S)-2-AMINOBUT-3-ENOIC HETSYN 2 LVG ACID HETNAM LVG L-VINYLGLYCINE FORMUL LVG C4 H7 N1 O2 RESIDUE LVS 85 CONECT CB1 4 CG1 CA1 1HB1 2HB1 CONECT CG1 4 CB1 CD1 CD2 HG1 CONECT CD1 4 CG1 1HD1 2HD1 3HD1 CONECT CD2 4 CG1 1HD2 2HD2 3HD2 CONECT C1 3 O1 CA1 N2 CONECT O1 1 C1 CONECT N1 3 CA1 HN1 C3 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 1HB2 2HB2 CONECT CG2 4 CB2 CD3 CD4 HG2 CONECT CD3 4 CG2 1HD3 2HD3 3HD3 CONECT CD4 4 CG2 1HD4 2HD4 3HD4 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 1HB3 2HB3 CONECT CG3 4 CB3 CD5 CD6 HG3 CONECT CD5 4 CG3 1HD5 2HD5 3HD5 CONECT CD6 4 CG3 1HD6 2HD6 3HD6 CONECT C1* 4 S 1H1* 2H1* 3H1* 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 O6 C4 CONECT C4 4 C3 1HC4 2HC4 C5 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 HC6 C7 CONECT C7 3 C6 N4 C8 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 1H1* 1 C1* CONECT 2H1* 1 C1* CONECT 3H1* 1 C1* CONECT H2* 1 C2* CONECT HCS 1 CS CONECT HA3 1 CA3 CONECT 1HB3 1 CB3 CONECT 2HB3 1 CB3 CONECT HG3 1 CG3 CONECT 1HD5 1 CD5 CONECT 2HD5 1 CD5 CONECT 3HD5 1 CD5 CONECT 1HD6 1 CD6 CONECT 2HD6 1 CD6 CONECT 3HD6 1 CD6 CONECT HA2 1 CA2 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT HG2 1 CG2 CONECT 1HD3 1 CD3 CONECT 2HD3 1 CD3 CONECT 3HD3 1 CD3 CONECT 1HD4 1 CD4 CONECT 2HD4 1 CD4 CONECT 3HD4 1 CD4 CONECT HA1 1 CA1 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT HC6 1 C6 CONECT H10 1 C10 CONECT HN3 1 N3 CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT HO5 1 O5 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT HG1 1 CG1 CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 1 CD2 END HET LVS 85 HETNAM LVS 4-IODO-3-NITROPHENYL ACETYL-LEUCINYL-LEUCINYL-LEUCINYL HETNAM 2 LVS -VINYLSULFONE FORMUL LVS C28 H43 N4 O8 S1 I1 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 1H5 2H5 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 1H1 2H1 3H1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT HO7 1 O7 CONECT HO8 1 O8 END HET LX1 26 HETNAM LX1 L-XYLULOSE 5-PHOSPHATE FORMUL LX1 C5 H13 O7 P1 RESIDUE LXC 20 CONECT C5 4 O5 C4 1H5C 2H5C 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 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT H4 1 C4 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 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 1H5 2H5 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 1H1 2H1 CONECT O1 2 C1 HO1 CONECT HO1 1 O1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT HO7 1 O7 CONECT HO8 1 O8 END HET LXP 27 HETNAM LXP L-XYLITOL 5-PHOSPHATE FORMUL LXP C5 H13 O8 P1 RESIDUE LY1 24 CONECT C1 4 N1 C8A 1HC1 2HC1 CONECT N1 3 C1 C2 1HN1 CONECT C2 4 N1 C3 1HC2 2HC2 CONECT C3 4 C2 C4 1HC3 2HC3 CONECT C4 4 C3 C4A 1HC4 2HC4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 1HC5 CONECT C6 3 C5 C7 1HC6 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 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 1HN1 1 N1 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 1HC5 1 C5 CONECT 1HC6 1 C6 END HET LY1 24 HETNAM LY1 8,9-DICHLORO-2,3,4,5-TETRAHYDRO-1H-BENZO[C]AZEPINE FORMUL LY1 C10 H11 N1 CL2 RESIDUE LY2 40 CONECT N14 3 C15 C19 C11 CONECT C15 4 N14 C16 1H15 2H15 CONECT C19 4 N14 C18 1H19 2H19 CONECT C11 3 N14 O12 C10 CONECT C16 4 C15 O17 1H16 2H16 CONECT O17 2 C16 C18 CONECT C18 4 C19 O17 1H18 2H18 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 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H18 1 C18 CONECT 2H18 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 1HC7 2HC7 CONECT C8 4 C7 C9 1HC8 2HC8 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 1HN4 2HN4 CONECT C16 4 C17 C18 N5 H16 CONECT C17 4 C16 C19 1H17 2H17 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 1H19 2H19 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 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT HN5 1 N5 CONECT HN7 1 N7 CONECT HC5 1 C5 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT HO3 1 O3 END HET LY3 54 HETSYN LY3 LY341770 HETNAM LY3 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D] HETNAM 2 LY3 PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-4-(2H-TETRAZOL-5- HETNAM 3 LY3 YL)-BUTYRIC ACID FORMUL LY3 C20 H21 N9 O4 RESIDUE LY4 63 CONECT CBD 4 CBB CBF 1HBD 2HBD CONECT CBB 4 CBD NAW 1HBB 2HBB 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 1HBA 2HBA CONECT CBC 4 CBA OBE 1HBC 2HBC CONECT OBE 2 CBC CBF CONECT CBF 4 CBD OBE CBG HBF CONECT CBG 4 CBF NBH 1HBG 2HBG CONECT NBH 3 CBG CBI CBJ CONECT CBI 4 NBH 1HBI 2HBI 3HBI CONECT CBJ 4 NBH 1HBJ 2HBJ 3HBJ CONECT 1HBD 1 CBD CONECT 2HBD 1 CBD CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT HBF 1 CBF 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 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 1HBG 1 CBG CONECT 2HBG 1 CBG CONECT 1HBI 1 CBI CONECT 2HBI 1 CBI CONECT 3HBI 1 CBI CONECT 1HBJ 1 CBJ CONECT 2HBJ 1 CBJ CONECT 3HBJ 1 CBJ END HET LY4 63 HETSYN LY4 LY333531 HETNAM LY4 (9R)-9-[(DIMETHYLAMINO)METHYL]-6,7,10,11-TETRAHYDRO- HETNAM 2 LY4 9H,18H-5,21:12,17-DIMETHENODIBENZO[E,K]PYRROLO[3,4-H] HETNAM 3 LY4 [1,4,13]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 1HC7 2HC7 CONECT C8 4 C7 C9 1HC8 2HC8 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 1H19 2H19 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 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 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 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H11 1 N11 CONECT H18 1 N18 CONECT 1H19 1 N19 CONECT 2H19 1 N19 CONECT H22 1 N22 CONECT H28 1 O28 CONECT H31 1 O31 CONECT H10 1 C10 END HET LYA 52 HETSYN LYA LY231514 HETNAM LYA 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D] HETNAM 2 LYA PYRIMIDIN-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 1HC8 2HC8 CONECT C9 4 C8 C10 1HC9 2HC9 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 1HN4 2HN4 CONECT C17 4 C18 C21 N5 H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 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 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 3 C24 O6 N8 CONECT C26 3 C22 O8 O9 CONECT O6 1 C25 CONECT N8 3 C25 HN8 C32 CONECT O8 2 C26 HO8 CONECT O9 1 C26 CONECT C27 4 C28 C31 N7 H27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 4 C28 C30 1H29 2H29 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 HO3 C35 CONECT O14 2 HO5 C36 CONECT O15 1 C36 CONECT C32 4 N8 H32 C33 C36 CONECT C33 4 C32 1H33 2H33 C34 CONECT C34 4 C33 1H34 2H34 C35 CONECT C35 3 O7 O13 C34 CONECT C36 3 O14 O15 C32 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT HN5 1 N5 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT HN8 1 N8 CONECT HO4 1 O4 CONECT HO2 1 O12 CONECT HO8 1 O8 CONECT HO3 1 O13 CONECT HO5 1 O14 CONECT HC6 1 C6 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 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- HETNAM 2 LYB PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-4- HETNAM 3 LYB CARBOXY-BUTYRYLAMINO)-4-CARBOXY-BUTYRYLAMINO}- HETNAM 4 LYB PENTANEDIOIC ACID FORMUL LYB C35 H42 N8 O15 RESIDUE LYC 96 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 3 C1 C3 C4 CONECT C3 4 C2 1H3 2H3 3H3 CONECT C4 3 C2 C5 H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 3 C6 C8 C9 CONECT C8 4 C7 1H8 2H8 3H8 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 1H13 2H13 3H13 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 1H18 2H18 3H18 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 1H52 2H52 3H52 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 1H57 2H57 3H57 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 1H62 2H62 3H62 CONECT C63 4 C61 C64 1H63 2H63 CONECT C64 4 C63 C65 1H64 2H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 C68 CONECT C67 4 C66 1H67 2H67 3H67 CONECT C68 4 C66 1H68 2H68 3H68 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H50 1 C50 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT 3H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT 1H57 1 C57 CONECT 2H57 1 C57 CONECT 3H57 1 C57 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H60 1 C60 CONECT 1H62 1 C62 CONECT 2H62 1 C62 CONECT 3H62 1 C62 CONECT 1H63 1 C63 CONECT 2H63 1 C63 CONECT 1H64 1 C64 CONECT 2H64 1 C64 CONECT H65 1 C65 CONECT 1H67 1 C67 CONECT 2H67 1 C67 CONECT 3H67 1 C67 CONECT 1H68 1 C68 CONECT 2H68 1 C68 CONECT 3H68 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 1HG1 2HG1 3HG1 CONECT CG2 4 CB 1HG2 2HG2 3HG2 CONECT C8 4 C4' C7 1HC8 2HC8 CONECT C7 4 C8 C5 1HC7 2HC7 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 1HN2 2HN2 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN3 1 N3 CONECT HN7 1 N7 CONECT HC6 1 C6 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HN 1 N CONECT HCA 1 CA CONECT HCB 1 CB CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 3HG1 1 CG1 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 1 CG2 CONECT HX2 1 OX2 END HET LYD 52 HETSYN LYD LY338529 HETNAM LYD 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D] HETNAM 2 LYD PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-3-METHYL-BUTYRIC HETNAM 3 LYD 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 1HC4 2HC4 CONECT C5 3 C2 C15 C8 CONECT C15 4 C5 1H15 2H15 3H15 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 1H14 2H14 CONECT HC3 1 C3 CONECT HC7 1 C7 CONECT HO6 1 O6 CONECT HC8 1 C8 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 END HET LYL 23 HETNAM LYL 2-ALLYL-6-METHYL-PHENOL FORMUL LYL C10 H12 O1 RESIDUE LYM 26 CONECT N 3 CA 1HN 2HN CONECT CA 4 N C CB HA CONECT C 3 CA O CM CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG CE 1HD 2HD CONECT CE 4 CD NZ 1HE 2HE CONECT NZ 3 CE 1HZ 2HZ CONECT CM 4 C 1HM 2HM 3HM CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 1HZ 1 NZ CONECT 2HZ 1 NZ CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM END HET LYM 26 HETNAM LYM DEOXY-METHYL-LYSINE FORMUL LYM C7 H16 N2 O1 RESIDUE LYN 26 CONECT N 3 HN CA HN2 CONECT CA 4 N HA CB C CONECT CB 4 CA HB1 HB2 CG CONECT CG 4 CB HG1 HG2 CD CONECT CD 4 CG HD1 HD2 CE CONECT CE 4 CD HE1 HE2 NZ CONECT NZ 4 CE HZ1 HZ2 HZ3 CONECT C 3 CA O NT CONECT O 1 C CONECT NT 3 C H1 H2 CONECT HN 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 H1 1 NT CONECT H2 1 NT END HET LYN 26 HETNAM LYN 2,6-DIAMINO-HEXANOIC ACID AMIDE FORMUL LYN C6 H16 N3 O1 1+ RESIDUE LYS 25 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 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG CE 1HD 2HD CONECT CE 4 CD NZ 1HE 2HE CONECT NZ 4 CE 1HZ 2HZ 3HZ CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 1HZ 1 NZ CONECT 2HZ 1 NZ CONECT 3HZ 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 C2 N 1H1 2H1 CONECT N 3 C1 1HN 2HN CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 1H4 2H4 3H4 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 END HET LYT 16 HETNAM LYT BUTYLAMINE FORMUL LYT C4 H11 N1 RESIDUE LYW 20 CONECT C1 4 C2 C N H1 CONECT N 3 C1 1HN 2HN CONECT C 2 C1 O CONECT O 1 C CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 1H5 2H5 3H5 CONECT H1 1 C1 CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 END HET LYW 20 HETNAM LYW 1-AMINO-1-CARBONYL PENTANE FORMUL LYW C6 H12 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 1H6 2H6 CONECT C7 4 C6 C8 C9 C10 CONECT C8 4 C7 1H8 2H8 3H8 CONECT C9 4 C7 1H9 2H9 3H9 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 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 3 C15 N17 O34 CONECT N17 3 C16 C18 H17 CONECT C18 4 N17 C19 1H18 2H18 CONECT C19 4 C18 S20 1H19 2H19 CONECT S20 2 C19 C21 CONECT C21 4 S20 C22 C23 1H21 CONECT C22 4 C21 1H22 2H22 3H22 CONECT C23 3 C21 NZ O33 CONECT NZ 3 C23 CE HZ CONECT CE 4 NZ CD 1HE 2HE CONECT CD 4 CE CG 1HD 2HD CONECT CG 4 CD CB 1HG 2HG CONECT CB 4 CG CA 1HB 2HB CONECT CA 4 CB N C HA CONECT N 3 CA H HN2 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 1H40 2H40 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 1H60 2H60 CONECT O61 2 C41 C50 CONECT OXT 2 C HXT CONECT 1H60 1 N60 CONECT 2H60 1 N60 CONECT H57 1 C57 CONECT H52 1 C52 CONECT H50 1 C50 CONECT H49 1 O49 CONECT H48 1 C48 CONECT H42 1 C42 CONECT H41 1 C41 CONECT H47 1 O47 CONECT H46 1 O46 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT H38 1 O38 CONECT H37 1 O37 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT H11 1 O11 CONECT H10 1 C10 CONECT H13 1 N13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H17 1 N17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT HZ 1 NZ CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HA 1 CA CONECT H 1 N CONECT HN2 1 N 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 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG CE OH HD CONECT CE 4 CD NZ 1HE 2HE CONECT NZ 3 CE 1HZ 2HZ CONECT OH 2 CD HO CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 1HZ 1 NZ CONECT 2HZ 1 NZ CONECT HO 1 OH CONECT HXT 1 OXT END HET LYZ 25 HETNAM LYZ 5-HYDROXYLYSINE FORMUL LYZ C6 H14 N2 O3 RESIDUE M0N 36 CONECT O 2 C9 HO CONECT C9 4 O C8 P1 P2 CONECT C8 4 C9 C2 1H8 2H8 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 4 C7 C5 1H6 2H6 CONECT C5 4 C6 C4 1H5 2H5 CONECT C4 4 C5 C3 1H4 2H4 CONECT C3 4 C4 N2 1H3 2H3 CONECT N2 3 C2 C7 C3 CONECT P1 4 C9 O2 O3 O1 CONECT O2 2 P1 HO2 CONECT O3 2 P1 HO3 CONECT O1 1 P1 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 1H8 1 C8 CONECT 2H8 1 C8 CONECT H1 1 C1 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT HO4 1 O4 END HET M0N 36 HETSYN M0N MINODRONATE; 1-HYDROXY-2-(5,6,7,8-TETRAHYDROIMIDAZO[1, HETSYN 2 M0N 2-A]PYRIDIN-3-YL)ETHANE-1,1-DIYLDIPHOSPHONIC ACID HETNAM M0N (1-HYDROXY-2-IMIDAZO[1,2-A]PYRIDIN-3-YL-1-ETHYLIDENE)- HETNAM 2 M0N 1,1-BISPHOSPHONIC ACID FORMUL M0N C9 H16 N2 O7 P2 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 1HN6 2HN6 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 1H1 2H1 3H1 CONECT HN9 1 N9 CONECT H8 1 C8 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT 1H1 1 CN1 CONECT 2H1 1 CN1 CONECT 3H1 1 CN1 CONECT H2 1 C2 END HET M1A 19 HETNAM M1A 6-AMINO-1-METHYLPURINE FORMUL M1A C6 H8 N5 1+ RESIDUE M1C 36 CONECT C13 4 C12 C11 1H13 2H13 CONECT C12 4 C13 C11 1H12 2H12 CONECT C11 4 C13 C12 N10 H11 CONECT N3 3 C2 1HN3 2HN3 CONECT C2 4 N3 C1 H2 C4 CONECT C1 4 C2 O8 O14 C9 CONECT C9 4 C1 1H9 2H9 N10 CONECT N10 3 C11 C9 H10 CONECT O8 2 C1 HO8 CONECT O14 2 C1 H14 CONECT C4 4 C2 1H4 2H4 C5 CONECT C5 4 C4 1H5 2H5 C6 CONECT C6 4 C5 1H6 2H6 C7 CONECT C7 4 C6 1H7 2H7 3H7 CONECT HO8 1 O8 CONECT H14 1 O14 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H10 1 N10 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H2 1 C2 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 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 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* C1* 1H2* 2H2* 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 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT H3T 1 O3* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* 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- HETNAM 2 M1G 10-ONE-5'-MONOPHOSPHATE FORMUL M1G C13 H14 N5 O7 P1 RESIDUE M1L 66 CONECT C1 4 C8 C6 1H1 2H1 CONECT C2 3 C3 H2 C7 CONECT C3 3 C2 C4 C12 CONECT C4 3 C3 N2 C5 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C2 C6 C16 CONECT C8 4 C1 N1 1H8 2H8 CONECT N1 3 C8 C10 C13 CONECT C10 4 C5 N1 1H10 2H10 CONECT N2 3 C4 C11 HN2 CONECT C11 3 N2 C12 O1 CONECT O1 1 C11 CONECT C12 3 C3 C11 N3 CONECT N3 2 C12 O4 CONECT C13 4 N1 1H13 2H13 3H13 CONECT C14 3 C19 H14 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C7 C15 C17 CONECT C17 3 C16 H17 C18 CONECT C18 3 C17 H18 C19 CONECT C19 3 C14 C18 S1 CONECT S1 4 C19 O2 O3 N4 CONECT N4 3 S1 C20 C21 CONECT O2 2 S1 HO2 CONECT O3 2 S1 HO3 CONECT C20 4 N4 1H20 2H20 3H20 CONECT C21 4 N4 1H21 2H21 3H21 CONECT O4 2 N3 C22 CONECT C22 4 O4 C25 H22 C23 CONECT C23 4 C22 1H23 2H23 C24 CONECT C24 4 C23 1H24 2H24 O5 CONECT O5 2 C24 HO5 CONECT C25 3 C22 O6 O7 CONECT O6 2 C25 HO6 CONECT O7 1 C25 CONECT HO6 1 O6 CONECT H22 1 C22 CONECT HN2 1 N2 CONECT H2 1 C2 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT HO5 1 O5 END HET M1L 66 HETSYN M1L SPD 502, NS 1209 HETNAM M1L 2-({[(3E)-5-{4-[(DIMETHYLAMINO)(DIHYDROXY)-LAMBDA~4~- HETNAM 2 M1L SULFANYL]PHENYL}-8-METHYL-2-OXO-6,7,8,9-TETRAHYDRO-1H- HETNAM 3 M1L PYRROLO[3,2-H]ISOQUINOLIN-3(2H)-YLIDENE]AMINO}OXY)-4- HETNAM 4 M1L HYDROXYBUTANOIC 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 C22 B H15 CONECT B 3 C15 O17 O16 CONECT O17 2 B H17 CONECT O16 2 B H16 CONECT C22 4 C15 C23 1H22 2H22 CONECT C23 4 C22 C25 C24 H23 CONECT C25 4 C23 1H25 2H25 3H25 CONECT C24 4 C23 1H24 2H24 3H24 CONECT C4 4 C2 C5 N6 H4 CONECT N6 3 C4 C7 HN6 CONECT C7 3 N6 O8 N9 CONECT N9 3 C7 C10 C14 CONECT C14 4 N9 C13 1H14 2H14 CONECT C13 4 C14 O12 1H13 2H13 CONECT O12 2 C13 C11 CONECT C11 4 O12 C10 1H11 2H11 CONECT C10 4 N9 C11 1H10 2H10 CONECT O8 1 C7 CONECT C5 4 C4 C31 1H5 2H5 CONECT C31 3 C5 C32 C36 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 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H15 1 C15 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT HN6 1 N6 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H17 1 O17 CONECT H16 1 O16 END HET M1N 64 HETSYN M1N N-(4-MORPHOLINE)CARBONYL-B-(1-NAPHTHYL)-L-ALANINE-L- HETSYN 2 M1N LEUCINE BORONIC ACID HETNAM M1N (1R)-3-METHYL-1-{[N-(MORPHOLIN-4-YLCARBONYL)-3-(1- HETNAM 2 M1N NAPHTHYL)-D-ALANYL]AMINO}BUTYLBORONIC ACID FORMUL M1N C23 H32 N3 O5 B1 RESIDUE M1P 29 CONECT O6 2 C6 HO6 CONECT C6 4 O6 C5 1H6 2H6 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 1H6 1 C6 CONECT 2H6 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 1H8C 2H8C CONECT C9 3 C8 C10 O5 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 O1 1H18 2H18 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 H3 1 O3 CONECT HA 1 O4 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 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 O5 CL1 RESIDUE M2C 31 CONECT OA 2 C7 HOA CONECT C7 4 OA C9 O8 C1 CONECT O8 2 C7 HO8 CONECT C9 4 C7 C11 N10 H9 CONECT C11 4 C9 C12 1H11 2H11 CONECT C12 4 C11 S13 1H12 2H12 CONECT S13 2 C12 C14 CONECT C14 4 S13 1H14 2H14 3H14 CONECT N10 3 C9 1H10 2H10 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 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H9 1 C9 CONECT 1H10 1 N10 CONECT 2H10 1 N10 CONECT HOA 1 OA CONECT HO8 1 O8 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- HETNAM 2 M2C 1,1-DIOL FORMUL M2C C10 H16 N2 O2 S1 RESIDUE M2G 44 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HM1 2HM1 3HM1 CONECT CM2 4 N2 1HM2 2HM2 3HM2 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H8 1 C8 CONECT HN1 1 N1 CONECT 1HM1 1 CM1 CONECT 2HM1 1 CM1 CONECT 3HM1 1 CM1 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 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 1H1 2H1 3H1 CONECT O1 2 C1 C2 CONECT C2 4 O1 C3 1H2 2H2 CONECT C3 4 C2 O2 1H3 2H3 CONECT O2 2 C3 C4 CONECT C4 4 O2 C5 1H4 2H4 CONECT C5 4 C4 O3 1H5 2H5 CONECT O3 2 C5 C6 CONECT C6 4 O3 1H6 2H6 3H6 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 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 1H1 2H1 CONECT C5 4 C4 O5 C6 H5 CONECT C6 4 C5 O6 1H6 2H6 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 O1 O13 O11 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 HO2 1 O2 CONECT H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H13 1 O13 CONECT H11 1 O11 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 1H6 1 C6 CONECT 2H6 1 C6 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 39 CONECT C1 3 C2 H1 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 H3 C4 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 O21 N10 CONECT N10 3 C8 C9 C22 CONECT C11 3 C7 O18 C12 CONECT C12 3 C11 C14 C13 CONECT C13 3 C8 C12 C17 CONECT C14 3 C12 H14 C15 CONECT C15 3 C14 H15 C16 CONECT C16 3 C15 H16 C17 CONECT C17 3 C13 C16 H17 CONECT O18 1 C11 CONECT O19 1 C24 CONECT O20 1 C24 CONECT O21 1 C9 CONECT C22 4 N10 1H22 2H22 C23 CONECT C23 4 C22 1H23 2H23 C25 CONECT C24 3 O19 O20 C25 CONECT C25 4 C23 C24 1H25 2H25 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 END HET M38 39 HETNAM M38 4-(5,11-DIOXO-5H-INDENO[1,2-C]ISOQUINOLIN-6(11H)-YL) HETNAM 2 M38 BUTANOATE FORMUL M38 C20 H14 N1 O4 RESIDUE M3C 28 CONECT N1 3 C2 1HN1 2HN1 CONECT C2 4 N1 C3 H2 C10 CONECT C10 4 C2 1H10 2H10 C11 CONECT C11 4 C10 1H11 2H11 S12 CONECT S12 2 C11 C13 CONECT C13 4 S12 1H13 2H13 3H13 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 H7 C8 CONECT C8 3 C7 H8 S9 CONECT S9 2 C5 C8 CONECT HO4 1 O4 CONECT H15 1 O15 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 END HET M3C 28 HETNAM M3C (2S)-2-AMINO-4-(METHYLSULFANYL)-1-(1,3-THIAZOL-2-YL) HETNAM 2 M3C BUTANE-1,1-DIOL FORMUL M3C C8 H14 N2 O2 S2 RESIDUE M3L 34 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG CE 1HD 2HD CONECT CE 4 CD NZ 1HE 2HE 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 1HM1 2HM1 3HM1 CONECT CM2 4 NZ 1HM2 2HM2 3HM2 CONECT CM3 4 NZ 1HM3 2HM3 3HM3 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT HXT 1 OXT CONECT 1HM1 1 CM1 CONECT 2HM1 1 CM1 CONECT 3HM1 1 CM1 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT 1HM3 1 CM3 CONECT 2HM3 1 CM3 CONECT 3HM3 1 CM3 END HET M3L 34 HETNAM M3L N-TRIMETHYLLYSINE FORMUL M3L C9 H21 N2 O2 1+ RESIDUE M5M 41 CONECT P 4 O5* O3P O1P O2P CONECT N2* 3 C6* C2* 2HN* CONECT C6* 3 N2* C7* O8* CONECT C7* 4 C6* 1H7* 2H7* 3H7* CONECT O8* 1 C6* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* O4* H4* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* C2* N1 H1* CONECT N1 3 C1* C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT N4 3 C4 1HN4 2HN4 CONECT C5 3 C6 C4 H5 CONECT C2* 4 N2* C1* C3* H2* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H3T CONECT O3P 2 P 3HOP CONECT 1H7* 1 C7* CONECT 2H7* 1 C7* CONECT 3H7* 1 C7* CONECT 2HN* 1 N2* CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT H1* 1 C1* CONECT H6 1 C6 CONECT H5 1 C5 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT 2HOP 1 O2P 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 1H6 2H6 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 2HOP CONECT O3P 2 P 3HOP CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P END HET M6P 29 HETNAM M6P ALPHA-D-MANNOSE-6-PHOSPHATE FORMUL M6P C6 H13 O9 P1 RESIDUE M6T 47 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' N3' CM2 CONECT CM2 4 C2' 1HM2 2HM2 3HM2 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' C5' N4' CONECT N4' 3 C4' 1HN4 2HN4 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 N1' C5' CM6 CONECT C7' 4 C5' N3 1H7' 2H7' 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 1HM4 2HM4 3HM4 CONECT CM6 4 C6' 1HM6 2HM6 3HM6 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 O7 1H7 2H7 CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 1 PB CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT 1HN4 1 N4' CONECT 2HN4 1 N4' CONECT 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT H2 1 C2 CONECT 1HM4 1 CM4 CONECT 2HM4 1 CM4 CONECT 3HM4 1 CM4 CONECT 1HM6 1 CM6 CONECT 2HM6 1 CM6 CONECT 3HM6 1 CM6 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 2HOA 1 O2A CONECT 2HOB 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 N4 O2 C5 CONECT O2 1 S1 CONECT N4 3 S1 C22 C15 CONECT C22 4 N4 C21 1H22 2H22 CONECT C21 4 C22 N17 1H21 2H21 CONECT N17 3 C21 H17 C16 CONECT C16 4 N17 C20 1H16 2H16 CONECT C20 4 C16 C15 1H20 2H20 CONECT C15 4 N4 C20 1H15 2H15 CONECT C5 3 S1 C6 C10 CONECT C6 3 C5 H6 C7 CONECT C7 3 C6 H7 C8 CONECT C8 3 C7 H8 C9 CONECT C9 3 C8 C14 C10 CONECT C10 3 C5 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C14 3 C9 H14 N13 CONECT N13 2 C14 C12 CONECT C12 3 C11 N13 H12 CONECT H17 1 N17 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H11 1 C11 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 2HOA 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 2HOB CONECT O3B 2 PB 3HOB CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1H8 2H8 CONECT N7 3 C8 C5 CM7 CONECT CM7 4 N7 1HM7 2HM7 3HM7 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 3HOB 1 O3B 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 1HM7 1 CM7 CONECT 2HM7 1 CM7 CONECT 3HM7 1 CM7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 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 O7 O8 O9 CONECT O8 1 P CONECT O9 2 P HO9 CONECT O7 2 P C7 CONECT C7 4 O7 C6 1H7 2H7 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 HO6 1 O6 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H10 1 O10 CONECT HO9 1 O9 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 M98 38 CONECT F1 1 C1 CONECT F2 1 C1 CONECT C1 3 F1 F2 O1 CONECT O1 2 C1 C2 CONECT C12 2 C13 C8 CONECT C13 2 C12 C8 CONECT C8 3 C12 C13 O2 CONECT O2 2 C8 C3 CONECT C2 3 O1 C7 C3 CONECT C3 3 O2 C2 C4 CONECT C4 2 C3 C5 CONECT C5 3 C4 C9 C6 CONECT C6 2 C5 C7 CONECT C7 2 C2 C6 CONECT C9 3 C5 C10 C18 CONECT C10 3 C9 N1 S1 CONECT C11 2 C14 N1 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 1 C15 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 2 C9 C19 CONECT C19 3 C18 C22 C20 CONECT C20 2 C19 C21 CONECT C21 2 C20 C23 CONECT C22 2 C19 N2 CONECT C23 2 C21 N2 CONECT O4 1 N2 CONECT N2 3 C22 C23 O4 END HET M98 38 HETSYN M98 2-{2-[(1S)-1-[3-(CYCLOPROPYLOXY)-4-(DIFLUOROMETHOXY) HETSYN 2 M98 PHENYL]-2-(1-OXIDOPYRIDIN-3-YL)ETHYL]-1,3-THIAZOL-5- HETSYN 3 M98 YL}-1,1,1,3,3,3-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) HETNAM 3 M98 THIAZOL-2-YL)ETHYL)PYRIDINE 1-OXIDE FORMUL M98 C23 N2 O4 F8 S1 RESIDUE M99 38 CONECT F1 1 C1 CONECT F2 1 C1 CONECT C1 3 F1 F2 O1 CONECT O1 2 C1 C2 CONECT C12 2 C13 C8 CONECT C13 2 C12 C8 CONECT C8 3 C12 C13 O2 CONECT O2 2 C8 C3 CONECT C2 3 O1 C3 C7 CONECT C3 3 O2 C2 C4 CONECT C4 2 C3 C5 CONECT C5 3 C4 C9 C6 CONECT C6 2 C5 C7 CONECT C7 2 C2 C6 CONECT C9 3 C5 C10 C18 CONECT C10 3 C9 N1 S1 CONECT C11 2 C14 N1 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 1 C15 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 2 C9 C19 CONECT C19 3 C18 C20 C22 CONECT C20 2 C19 C21 CONECT C21 2 C20 C23 CONECT C22 2 C19 N2 CONECT C23 2 C21 N2 CONECT O4 1 N2 CONECT N2 3 C22 C23 O4 END HET M99 38 HETSYN M99 2-{2-[(1R)-1-[3-(CYCLOPROPYLOXY)-4-(DIFLUOROMETHOXY) HETSYN 2 M99 PHENYL]-2-(1-OXIDOPYRIDIN-3-YL)ETHYL]-1,3-THIAZOL-5- HETSYN 3 M99 YL}-1,1,1,3,3,3-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) HETNAM 3 M99 THIAZOL-2-YL)ETHYL)PYRIDINE 1-OXIDE FORMUL M99 C23 N2 O4 F8 S1 RESIDUE MA0 31 CONECT C13 3 C12 1H13 2H13 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 1H1C 2H1C CONECT C2 4 C1 C3 1H2C 2H2C CONECT C3 3 C2 C8 C4 CONECT C8 3 C9 C3 C7 CONECT C7 3 C8 H7 C6 CONECT C4 3 C3 H4 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 O6 CONECT O6 2 C6 H6 CONECT C10 4 N10 1H10 2H10 3H10 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT H5 1 C5 CONECT H6 1 O6 CONECT H4 1 C4 CONECT H7 1 C7 END HET MA0 31 HETNAM MA0 (1R)-6-HYDROXY-N-METHYL-N-[(1Z)-PROP-2-EN-1-YLIDENE] HETNAM 2 MA0 INDAN-1-AMINIUM FORMUL MA0 C13 H16 N1 O1 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 1H6 2H6 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 1H6 1 C6 CONECT 2H6 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 1H6 2H6 CONECT C7 4 S4 1H7 2H7 3H7 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 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 1H6 2H6 CONECT C7 4 O1 1H7 2H7 3H7 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 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 1H1 CONECT C2 4 C1 C3 O2 1H2 CONECT C3 4 C2 C4 O3 1H3 CONECT C4 4 C3 C5 O4 1H4 CONECT C5 4 C4 C6 O5 1H5 CONECT C6 4 C5 O6 1H6 2H6 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 1H10 CONECT C20 4 C10 C30 O20 1H20 CONECT C30 4 C20 C40 O30 1H30 CONECT C40 4 O1 C30 C50 1H40 CONECT C50 4 C40 C60 O50 1H50 CONECT C60 4 C50 O60 1H60 2H60 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 1H11 2H11 CONECT C21 4 C11 C31 1H21 2H21 CONECT C31 4 C21 C41 1H31 2H31 CONECT C41 4 C31 C51 1H41 2H41 CONECT C51 4 C41 C61 1H51 2H51 CONECT C61 4 C51 C12 1H61 2H61 CONECT C12 4 C61 C22 C62 1H12 CONECT C22 4 C12 C32 1H22 2H22 CONECT C32 4 C22 C42 1H32 2H32 CONECT C42 4 C32 C52 1H42 2H42 CONECT C52 4 C42 C62 1H52 2H52 CONECT C62 4 C12 C52 1H62 2H62 CONECT HO6 1 O6 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 1H4 1 C4 CONECT HO4 1 O4 CONECT 1H3 1 C3 CONECT HO3 1 O3 CONECT 1H2 1 C2 CONECT HO2 1 O2 CONECT 1H1 1 C1 CONECT 1H40 1 C40 CONECT 1H50 1 C50 CONECT 1H60 1 C60 CONECT 2H60 1 C60 CONECT HO60 1 O60 CONECT 1H30 1 C30 CONECT HO30 1 O30 CONECT 1H20 1 C20 CONECT HO20 1 O20 CONECT 1H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 1H61 1 C61 CONECT 2H61 1 C61 CONECT 1H12 1 C12 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT 1H62 1 C62 CONECT 2H62 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 1H42 2H42 CONECT C32 4 C42 C22 1H32 2H32 CONECT C22 4 C32 C12 1H22 2H22 CONECT C12 4 C22 C62 1H12 2H12 CONECT C62 4 C12 C52 1H62 2H62 CONECT C52 4 C42 C62 C61 H52 CONECT C61 4 C52 C11 1H61 2H61 CONECT C11 4 C61 O10 1H11 2H11 CONECT O10 2 C11 C10 CONECT C10 4 O10 C20 O50 H10 CONECT C20 4 C10 C30 O20 H20 CONECT O20 2 C20 H3 CONECT C30 4 C20 C40 O30 H30 CONECT O30 2 C30 H2 CONECT O50 2 C10 C50 CONECT C50 4 O50 C40 C60 H50 CONECT C60 4 C50 O60 1H60 2H60 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 1H6 2H6 CONECT O6 2 C6 HO6 CONECT C4 4 C5 C3 O4 H7 CONECT O4 2 C4 HO4 CONECT C3 4 C4 C2 O3 H6 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H4 CONECT O2 2 C2 HO2 CONECT HO6 1 O6 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H40 1 C40 CONECT H30 1 C30 CONECT H2 1 O30 CONECT H20 1 C20 CONECT H3 1 O20 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H61 1 C61 CONECT 2H61 1 C61 CONECT H52 1 C52 CONECT 1H62 1 C62 CONECT 2H62 1 C62 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT H50 1 C50 CONECT 1H60 1 C60 CONECT 2H60 1 C60 CONECT H60 1 O60 CONECT H4 1 C2 CONECT HO2 1 O2 CONECT H6 1 C3 CONECT HO3 1 O3 CONECT H7 1 C4 CONECT HO4 1 O4 END HET MA5 67 HETSYN MA5 CYCLOHEXYLETHYL-BETA-D-MALTOSIDE HETNAM MA5 2-(6-(2-CYCLOHEXYLETHOXY)-TETRAHYDRO-4,5-DIHYDROXY- HETNAM 2 MA5 2(HYDROXYMETHYL)-2H-PYRAN-3-YLOXY)-TETRAHYDRO- HETNAM 3 MA5 6(HYDROXYMETHYL)-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 O1P O2P O3P O5* CONECT O1P 2 P 1HOP CONECT O2P 2 P 2HOP CONECT O3P 1 P CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1H9 2H9 3H9 CONECT C10 4 N6 1H10 2H10 3H10 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 1HOP 1 O1P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 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 N1 N3 H2 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 N7 C6 CONECT C6 3 C5 N1 N6 CONECT C8 3 N7 N9 H8 CONECT P 4 O5* O1P O3P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP 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 1H6 2H6 CONECT N7 2 C5 C8 CONECT CN 4 N1 1HN 2HN 3HN CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* O4* H4* CONECT O4* 2 C4* C1* CONECT C1* 4 N9 C2* O4* H1* CONECT C3* 4 C2* C4* O3* H3* CONECT O3* 2 C3* H3T CONECT O3P 2 P 3HOP CONECT 1HN 1 CN CONECT 2HN 1 CN CONECT 3HN 1 CN CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT 1H6 1 N6 CONECT 2H6 1 N6 CONECT 2HOP 1 O2P END HET MA7 40 HETNAM MA7 1N-METHYLADENOSINE-5'-MONOPHOSPHATE FORMUL MA7 C11 H17 N5 O6 P1 1+ RESIDUE MA8 56 CONECT O1 2 C1 C3 CONECT C1 4 O1 H1 O4 C5 CONECT C2 4 H2 C3 O2 C6 CONECT C3 4 O1 C2 H3 C4 CONECT O2 2 C2 HA CONECT O3 2 HB C6 CONECT O4 2 C1 C9 CONECT N1 3 C13 HC C5 CONECT C4 4 C3 1H4C 2H4C O5 CONECT C5 4 C1 N1 H5 C6 CONECT C6 4 C2 O3 C5 H6 CONECT O5 2 C4 HD CONECT C7 4 O10 H7 C8 C10 CONECT C8 4 C7 O9 C11 H8 CONECT C9 4 O4 C12 H9 C10 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 1H2N 2H2N CONECT C15 4 C14 S1 1H15 2H15 CONECT S1 1 C15 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H6 1 C6 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT HB 1 O3 CONECT H9 1 C9 CONECT HC 1 N1 CONECT HD 1 O5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT HE 1 O10 CONECT HF 1 O9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HG 1 O8 CONECT HH 1 O6 CONECT HI 1 O7 CONECT H14 1 C14 CONECT 1H2N 1 N2 CONECT 2H2N 1 N2 CONECT 1H15 1 C15 CONECT 2H15 1 C15 END HET MA8 56 HETNAM MA8 (2S,3R,5S,6S)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXYL 2-(L- HETNAM 2 MA8 CYSTEINYLAMINO)-2-DEOXY-ALPHA-L-GLUCOPYRANOSIDE FORMUL MA8 C15 H27 N2 O11 S1 RESIDUE MAA 16 CONECT N 3 CA CM HN CONECT CM 4 N 1HM 2HM 3HM CONECT CA 4 N CB C HA CONECT CB 4 CA 1HB 2HB 3HB CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN 1 N CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 3HB 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 2H6A 1H6A CONECT O2A 2 C2A 1H2O CONECT O3A 2 C3A 1H3O 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 2H6B 1H6B CONECT O2B 2 C2B 2H2O CONECT O3B 2 C3B 2H3O CONECT O4B 2 C4B 1H4O CONECT O5B 2 C1B C5B CONECT O6B 2 C6B H6B CONECT O1A 2 C1A 1H1O CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT 2H6A 1 C6A CONECT 1H6A 1 C6A CONECT 1H2O 1 O2A CONECT 1H3O 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 2H6B 1 C6B CONECT 1H6B 1 C6B CONECT 2H2O 1 O2B CONECT 2H3O 1 O3B CONECT 1H4O 1 O4B CONECT H6B 1 O6B CONECT 1H1O 1 O1A END HET MAB 45 HETNAM MAB MANNOBIOSE FORMUL MAB C12 H22 O11 RESIDUE MAC 8 CONECT HG 1 O1 CONECT C1 3 C2 O1 O2 CONECT O1 2HG C1 CONECT O2 1 C1 CONECT C2 4 C1 1H2 2H2 3H2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 END HET MAC 8 HETNAM MAC MERCURY ACETATE ION FORMUL MAC C2 H3 O2 HG1 1+ RESIDUE MAD 40 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* 1H5* 2H5* 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 C2 CM1 CONECT CM1 4 N1 1HM1 2HM1 3HM1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT OXT 2 P HXT CONECT 1HM1 1 CM1 CONECT 2HM1 1 CM1 CONECT 3HM1 1 CM1 CONECT 1H5* 1 C5* CONECT 2H5* 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 H8 1 C8 CONECT H2 1 C2 CONECT HXT 1 OXT CONECT H1P 1 O1P CONECT H6 1 N6 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 HO4 1 O4 CONECT H2 1 C2 CONECT H3 1 C3 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 1H6C 2H6C 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 1H6C 1 C6 CONECT 2H6C 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 O5 F1 RESIDUE MAG 33 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 1H6 2H6 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 1H8 2H8 3H8 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 1HM 2HM 3HM CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT HN2 1 N2 CONECT HO4 1 O4 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 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 O2 O1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C6 O7 C4 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 3 C4 O3 O4 CONECT C6 4 C3 1H6 2H6 3H6 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT O3 1 C5 CONECT O4 2 C5 HO4 CONECT O7 2 C3 HO7 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 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 1HN 2HN CONECT CA 4 N CB CF HA CONECT CF 4 CA CJ OH HF CONECT CJ 4 CF 1HJ 2HJ 3HJ CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG NE 1HD 2HD CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HN1 CONECT NH2 3 CZ 1HN2 2HN2 CONECT OH 2 CF HO CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT HF 1 CF CONECT 1HJ 1 CJ CONECT 2HJ 1 CJ CONECT 3HJ 1 CJ CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT HNE 1 NE CONECT HN1 1 NH1 CONECT 1HN2 1 NH2 CONECT 2HN2 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 1H6 2H6 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' 1H6' 2H6' 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 1H6 1 C6 CONECT 2H6 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 1H6' 1 C6' CONECT 2H6' 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 1H6 2H6 CONECT C7 4 O1 1H7 2H7 3H7 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 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 1H6 2H6 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 1H6 1 C6 CONECT 2H6 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 1HN 2HN CONECT OA 2 N CB CONECT CB 4 OA CG 1HB 2HB CONECT CG 4 CB ND 1HG 2HG CONECT ND 3 CG CE C5* CONECT CE 4 ND 1HE 2HE 3HE CONECT C5* 4 ND C4* 1H5* 2H5* 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 1HN6 2HN6 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 H8 1 C8 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 3HE 1 CE CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HN 1 N CONECT 2HN 1 N END HET MAO 45 HETNAM MAO 5'-DEOXY-5'-[N-METHYL-N-(2-AMINOOXYETHYL) AMINO] HETNAM 2 MAO ADENOSINE FORMUL MAO C13 H21 N7 O4 RESIDUE MAP 48 CONECT PG 4 N3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG 2HOG CONECT O3G 2 PG 3HOG CONECT PB 4 O1B O2B N3B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT N3B 3 PG PB 1HNB 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* 1H5* 2H5* 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 1HN6 2HN6 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 2HOG 1 O2G CONECT 3HOG 1 O3G CONECT 2HOB 1 O2B CONECT 1HNB 1 N3B CONECT 1H5* 1 C5* CONECT 2H5* 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 H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 END HET MAP 48 HETNAM MAP MAGNESIUM-5'-ADENYLY-IMIDO-TRIPHOSPHATE FORMUL MAP C10 H16 N6 O12 MG1 P3 RESIDUE MAQ 22 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C9 C3 CONECT C9 4 C2 1H9 2H9 3H9 CONECT C3 3 C2 N3 C4 CONECT N3 3 C3 C8 H3 CONECT C8 3 N3 N2 N1 CONECT N2 3 C8 1H2 2H2 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 H5 1 C5 CONECT H6 1 C6 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT H3 1 N3 CONECT 1H2 1 N2 CONECT 2H2 1 N2 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 C5 O4 CONECT O4 2 C4 C21 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 C7 O6 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 C9 O8 CONECT O8 2 C8 HO8 CONECT C9 3 C8 C10 C16 CONECT C10 4 C9 C11 O10 H10 CONECT O10 2 C10 C1* CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C15 O12 C13 CONECT O12 2 C12 2HO1 CONECT C13 3 C12 C14 O13 CONECT O13 1 C13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C12 C16 1H15 2H15 CONECT C16 3 C9 C15 C17 CONECT C17 3 C16 C18 O17 CONECT O17 2 C17 7HO1 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 C20 O19 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT C21 4 O4 1H21 2H21 3H21 CONECT C1* 4 O10 C2* O5* H1* CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C3* 4 C2* C4* N3* H3* CONECT N3* 3 C3* 1HN* 2HN* CONECT C4* 4 C3* C5* O4* H4* CONECT O4* 2 C4* CB1 CONECT C5* 4 C4* C6* O5* H5* CONECT O5* 2 C1* C5* CONECT C6* 4 C5* 1H6* 2H6* 3H6* CONECT CB1 4 O4* CB2 OB5 HB1 CONECT CB2 4 CB1 CB3 1HB2 2HB2 CONECT CB3 4 CB2 CB4 OB3 HB3 CONECT OB3 2 CB3 3HOB CONECT CB4 4 CB3 CB5 OB4 HB4 CONECT OB4 2 CB4 4HOB CONECT CB5 4 CB4 CB6 OB5 HB5 CONECT OB5 2 CB1 CB5 CONECT CB6 4 CB5 1HB6 2HB6 3HB6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 2HO1 1 O12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 7HO1 1 O17 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT 1HN* 1 N3* CONECT 2HN* 1 N3* CONECT H4* 1 C4* CONECT H5* 1 C5* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT 3H6* 1 C6* CONECT HB1 1 CB1 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT HB3 1 CB3 CONECT 3HOB 1 OB3 CONECT HB4 1 CB4 CONECT 4HOB 1 OB4 CONECT HB5 1 CB5 CONECT 1HB6 1 CB6 CONECT 2HB6 1 CB6 CONECT 3HB6 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 12 CONECT S 3 N O1 O2 CONECT O1 1 S CONECT O2 1 S CONECT N 3 S C1 C2 CONECT C1 4 N 1H1 2H1 3H1 CONECT C2 4 N 1H2 2H2 3H2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 END HET MAS 12 HETNAM MAS DIMETHYLAMINOSULFONYL GROUP FORMUL MAS C2 H6 N1 O2 S1 RESIDUE MAT 32 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 N4 H4 CONECT C5 4 C4 O5 1H5 2H5 CONECT C6 4 N4 C7 C8 H6 CONECT C7 4 C6 1H7 2H7 3H7 CONECT C8 4 C6 1H8 2H8 3H8 CONECT C9 4 O3 1H9 2H9 3H9 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 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- HETNAM 2 MAT THREO-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 5HC CONECT C6 3 C5 N1 6HC CONECT C7 3 C3 C8 O7 CONECT C8 3 C7 C9 C41 CONECT C20 4 C21 C19 O20 2HC0 CONECT C21 3 C20 C22 C44 CONECT C24 3 C25 C23 2HC4 CONECT C25 4 C24 N26 1H25 2H25 CONECT O4 2 C4 4HO CONECT O7 1 C7 CONECT C9 3 C8 C10 9HC CONECT C10 3 C9 C11 1HC0 CONECT C11 3 C10 C12 1HC1 CONECT C12 3 C11 C13 1HC2 CONECT C13 3 C12 C14 1HC3 CONECT C14 4 C13 C15 O18 1HC4 CONECT C15 4 C14 C16 O15 1HC5 CONECT C16 4 C15 C17 O16 1HC6 CONECT C17 4 C16 C19 O18 1HC7 CONECT C19 4 C20 C17 C42 1HC9 CONECT C22 3 C21 C23 2HC2 CONECT C23 3 C24 C22 2HC3 CONECT O15 2 C15 1HO5 CONECT N1 3 C2 C6 C40 CONECT C40 4 N1 1H40 2H40 3H40 CONECT O2 1 C2 CONECT C41 4 C8 1H41 2H41 3H41 CONECT O16 2 C16 1HO6 CONECT O18 2 C14 C17 CONECT C42 4 C19 1H42 2H42 3H42 CONECT O20 2 C20 C43 CONECT C43 4 O20 1H43 2H43 3H43 CONECT C44 4 C21 1H44 2H44 3H44 CONECT N26 3 C25 C27 2HN6 CONECT C27 3 N26 O27 C28 CONECT O27 1 C27 CONECT C45 4 C46 C28 1H45 2H45 CONECT C46 4 C45 1H46 2H46 3H46 CONECT C28 4 C27 C45 C29 2HC8 CONECT C29 4 C28 O29 C30 O34 CONECT O29 2 C29 2HO9 CONECT C30 4 C29 O30 C31 H30 CONECT O30 2 C30 3HO CONECT C31 4 C30 O31 C32 3HC1 CONECT O31 2 C31 3HO1 CONECT C32 4 C31 C47 C48 C33 CONECT C47 4 C32 1H47 2H47 3H47 CONECT C48 4 C32 1H48 2H48 3H48 CONECT C33 4 C32 O34 C35 3HC3 CONECT O34 2 C29 C33 CONECT C35 3 C33 C36 3HC5 CONECT C36 3 C35 C37 3HC6 CONECT C37 3 C36 C38 3HC7 CONECT C38 3 C37 C39 3HC8 CONECT C39 4 C38 1H39 2H39 3H39 CONECT 5HC 1 C5 CONECT 4HO 1 O4 CONECT 6HC 1 C6 CONECT 9HC 1 C9 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 CONECT 2HC0 1 C20 CONECT 1HC9 1 C19 CONECT 2HC2 1 C22 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT 2HC4 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 2HC3 1 C23 CONECT 2HN6 1 N26 CONECT 1HC0 1 C10 CONECT 1HC1 1 C11 CONECT 1HC2 1 C12 CONECT 1HC3 1 C13 CONECT 1HC4 1 C14 CONECT 1HC5 1 C15 CONECT 1HC6 1 C16 CONECT 1HO5 1 O15 CONECT 1HC7 1 C17 CONECT 1HO6 1 O16 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 1 C40 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 3H43 1 C43 CONECT 2HC8 1 C28 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 3H46 1 C46 CONECT 2HO9 1 O29 CONECT 3HC1 1 C31 CONECT 3HO1 1 O31 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 3H47 1 C47 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 3H48 1 C48 CONECT 3HC3 1 C33 CONECT 3HC5 1 C35 CONECT 3HC6 1 C36 CONECT 3HC7 1 C37 CONECT 3HC8 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT H30 1 C30 CONECT 3HO 1 O30 END HET MAU 120 HETSYN MAU AURODOX; 1-METHYLMOCIMYCIN; ANTIBIOTIC X-5108; HETSYN 2 MAU GOLDINODOX; 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 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 HOB 1 O6B 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 HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HOB 1 O6B END HET MAW 20 HETNAM MAW 4-DEOXY-D-MANNURONIC ACID FORMUL MAW C6 H8 O6 RESIDUE MAX 49 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 1H7C 2H7C CONECT C8 4 C7 C9 C12 H8 CONECT C9 4 C8 O10 1H9C 2H9C CONECT O10 3 C9 C11 H10 CONECT C11 3 O10 C12 O13 CONECT C12 4 C8 C11 C14 H12 CONECT O13 1 C11 CONECT C14 4 C12 C15 1H14 2H14 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 1H22 2H22 3H22 CONECT O23 2 C18 H23 CONECT O24 2 C3 H24 CONECT O25 2 C2 C26 CONECT C26 4 O25 1H26 2H26 3H26 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H24 1 O24 CONECT H5 1 C5 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT H8 1 C8 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT H12 1 C12 CONECT H10 1 O10 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H17 1 C17 CONECT H23 1 O23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 END HET MAX 49 HETSYN MAX ARTIGENIN CONGENER; DIBENZYLBUTYROLACTONE LIGNANOLIDE HETNAM MAX MATAIRESINOL FORMUL MAX C20 H23 O6 RESIDUE MAY 61 CONECT O1 1 P1 CONECT P1 4 O1 O2 C1 F CONECT O2 2 P1 CM CONECT CM 4 O2 1HCM 2HCM 3HCM CONECT C1 4 P1 C2 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 3 C4 C6 1H5 CONECT C6 3 C5 C7 1H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 3 C7 C9 1H8 CONECT C9 3 C8 C10 1H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 3 C10 C12 1H11 CONECT C12 3 C11 C13 1H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 3 C13 C15 1H14 CONECT C15 3 C14 C16 1H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 1H20 2H20 3H20 CONECT F 1 P1 CONECT 1HCM 1 CM CONECT 2HCM 1 CM CONECT 3HCM 1 CM CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 1H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 1H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 1H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 1H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 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 1H12 2H12 CONECT O13 2 C12 C16 CONECT C16 3 O13 O18 H16 CONECT O18 1 C16 CONECT N11 3 C5 1H11 2H11 CONECT C5 3 C4 C6 N11 CONECT 1H11 1 N11 CONECT 2H11 1 N11 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H16 1 C16 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 1HN 2HN CONECT C1 4 N C2 1H1 2H1 CONECT C2 4 C1 C2' C3 H2 CONECT C2' 4 C2 1H2' 2H2' 3H2' CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 1H4 2H4 3H4 CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 3H2' 1 C2' CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 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 1H20 2H20 CONECT C21 4 N6 C20 1H21 2H21 CONECT C22 4 N6 C23 1H22 2H22 CONECT C23 4 N5 C22 1H23 2H23 CONECT C24 4 N6 1H24 2H24 3H24 CONECT CN1 4 N 1HN1 2HN1 3HN1 CONECT CN2 4 N 1HN2 2HN2 3HN2 CONECT C25 4 C5 1H25 2H25 3H25 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 H19 1 C19 CONECT HN4 1 N4 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1HN1 1 CN1 CONECT 2HN1 1 CN1 CONECT 3HN1 1 CN1 CONECT 1HN2 1 CN2 CONECT 2HN2 1 CN2 CONECT 3HN2 1 CN2 END HET MBB 66 HETNAM MBB 2'-(3-METHYL-4-DIMETHYLAMINOPHENYL)-5-(4-METHYL-1- HETNAM 2 MBB PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE FORMUL MBB C28 H31 N7 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 1HB3 2HB3 3HB3 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 1HB3 1 CB3 CONECT 2HB3 1 CB3 CONECT 3HB3 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 1H6C 2H6C 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 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT H6 1 O6 END HET MBF 23 HETNAM MBF 2-DEOXY-2-FLUORO-BETA-D-MANNOSE FORMUL MBF C6 H11 O5 F1 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 1H6 2H6 CONECT C7 4 O1 1H7 2H7 3H7 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 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 1HN2 2HN2 CONECT C 4 N1 C1 1H 2H 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 1H1M 2H1M 3H1M CONECT CA2 4 N1 CA1 1HA2 2HA2 CONECT CA1 3 CA2 O HA1 CONECT O 1 CA1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1H 1 C CONECT 2H 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H1M 1 C1M CONECT 2H1M 1 C1M CONECT 3H1M 1 C1M CONECT 1HA2 1 CA2 CONECT 2HA2 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 1H 2H 3H 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 1H 1 C CONECT 2H 1 C CONECT 3H 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 3HG 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 O2 HG1 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* 1H3* 2H3* 3H3* CONECT C2* 4 C4* C3* C12 H2* CONECT C12 4 C2* 1H12 2H12 3H12 CONECT N9 2 C4 C8 CONECT N3 2 C2 C4 CONECT N2 3 C2 1H2N 2H2N CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 O6 CONECT O6 2 C6 C60 CONECT C60 4 C4* O6 1H60 2H60 CONECT N7 3 C5 C8 H7 CONECT C8 3 N9 N7 H8 CONECT 1H2N 1 N2 CONECT 2H2N 1 N2 CONECT H7 1 N7 CONECT H2* 1 C2* CONECT 1H60 1 C60 CONECT 2H60 1 C60 CONECT 1H3* 1 C3* CONECT 2H3* 1 C3* CONECT 3H3* 1 C3* CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT H8 1 C8 END HET MBP 30 HETNAM MBP 1-[(2-AMINO-6,9-DIHYDRO-1H-PURIN-6-YL)OXY]-3-METHYL-2- HETNAM 2 MBP BUTANOL FORMUL MBP C10 H13 N5 O2 RESIDUE MBQ 49 CONECT N 3 H CA HN CONECT CA 4 N HA C CB CONECT CB 4 CA HB1 HB2 CQ1 CONECT CQ1 3 CB CQ6 CQ2 CONECT CQ2 3 CQ1 CQ3 OQ2 CONECT OQ2 2 CQ2 HQ2 CONECT CQ3 3 CQ2 CQ4 HQ3 CONECT CQ4 3 CQ3 CQ5 OQ4 CONECT OQ4 2 CQ4 HQ4 CONECT CQ5 3 CQ4 CQ6 NQ5 CONECT CQ6 3 CQ1 CQ5 HQ6 CONECT NQ5 3 CQ5 HQ5 CAD CONECT CAD 3 NQ5 CAC CAE CONECT CAC 3 CAD HAC CAB CONECT CAB 3 CAC HAB OAA CONECT OAA 1 CAB CONECT CAE 4 CAD 1HAE 2HAE OAF CONECT OAF 2 CAE CAG CONECT CAG 3 OAF CAH CAM CONECT CAM 3 CAG CAL HAM CONECT CAL 3 CAM CAJ HAL CONECT CAJ 3 CAL CAI CAK CONECT CAK 4 CAJ 3HAK 2HAK 1HAK CONECT CAI 3 CAJ CAH HAI CONECT CAH 3 CAG CAI HAH CONECT C 3 CA O1 O CONECT O 1 C CONECT O1 1 C CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HQ6 1 CQ6 CONECT HQ5 1 NQ5 CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT 1HAE 1 CAE CONECT 2HAE 1 CAE CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT 3HAK 1 CAK CONECT 2HAK 1 CAK CONECT 1HAK 1 CAK CONECT HQ3 1 CQ3 CONECT HN 1 N CONECT HQ4 1 OQ4 CONECT HQ2 1 OQ2 END HET MBQ 49 HETNAM MBQ 2-HYDROXY-5-({1-[(4-METHYLPHENOXY)METHYL]-3-OXOPROP-1- HETNAM 2 MBQ ENYL}AMINO)-L-TYROSINE FORMUL MBQ C20 H21 N2 O6 RESIDUE MBR 5 CONECT C1 4BR2 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 1H5 2H5 3H5 CONECT O6 2 C5 C16 CONECT C16 4 O6 C12 1H16 2H16 CONECT C12 2 C16 C4 CONECT C4 2 C12 C3 CONECT C3 4 C4 C2 1H3 2H3 CONECT C2 4 C3 C1 N1 1H2 CONECT C1 3 C2 O2 O1 CONECT O2 1 C1 CONECT O1 2 C1 1HO1 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 1H22 CONECT C23 3 C22 C24 1H23 CONECT C24 3 C23 C25 C6 CONECT C25 3 C24 C26 1H25 CONECT C26 3 C21 C25 1H26 CONECT C6 3 C24 C32 C36 CONECT C32 3 C6 C33 1H32 CONECT C33 3 C32 C34 1H33 CONECT C34 3 C33 C35 O5 CONECT C35 3 C34 C36 1H35 CONECT C36 3 C6 C35 1H36 CONECT O5 2 C34 C7 CONECT C7 4 O5 1H7 2H7 3H7 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT HN1 1 N1 CONECT 1H35 1 C35 CONECT 1H33 1 C33 CONECT 1H32 1 C32 CONECT 1H36 1 C36 CONECT 1H25 1 C25 CONECT 1H23 1 C23 CONECT 1H22 1 C22 CONECT 1H26 1 C26 CONECT 1H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1HO1 1 O1 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 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 1H1A 2H1A 3H1A CONECT C2A 4 C3 C3A 1H2A 2H2A 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 1H1B 2H1B CONECT C6B 4 C8 1H6B 2H6B 3H6B 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 1H6C 2H6C 3H6C CONECT C1C 4 C13 C2C 1H1C 2H1C 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 1H2D 2H2D CONECT C1D 4 C18 1H1D 2H1D 3H1D CONECT O20 1 C19 CONECT C3A 4 C2A 1H3A 2H3A 3H3A CONECT C2B 4 C1B C3B 1H2B 2H2B CONECT C3B 3 C2B O4B O5B CONECT O4B 2 C3B H4B CONECT O5B 1 C3B CONECT C2C 4 C1C C3C 1H2C 2H2C CONECT C3C 3 C2C O4C O5C CONECT O4C 2 C3C H4C CONECT O5C 1 C3C CONECT C3D 4 C2D 1H3D 2H3D 3H3D CONECT HN1 1 N1 CONECT 1H1A 1 C1A CONECT 2H1A 1 C1A CONECT 3H1A 1 C1A CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT HC5 1 C5 CONECT 1H1B 1 C1B CONECT 2H1B 1 C1B CONECT 1H6B 1 C6B CONECT 2H6B 1 C6B CONECT 3H6B 1 C6B CONECT H10 1 C10 CONECT HN3 1 N3 CONECT 1H6C 1 C6C CONECT 2H6C 1 C6C CONECT 3H6C 1 C6C CONECT 1H1C 1 C1C CONECT 2H1C 1 C1C CONECT H15 1 C15 CONECT HN4 1 N4 CONECT 1H2D 1 C2D CONECT 2H2D 1 C2D CONECT 1H1D 1 C1D CONECT 2H1D 1 C1D CONECT 3H1D 1 C1D CONECT 1H3A 1 C3A CONECT 2H3A 1 C3A CONECT 3H3A 1 C3A CONECT 1H2B 1 C2B CONECT 2H2B 1 C2B CONECT H4B 1 O4B CONECT 1H2C 1 C2C CONECT 2H2C 1 C2C CONECT H4C 1 O4C CONECT 1H3D 1 C3D CONECT 2H3D 1 C3D CONECT 3H3D 1 C3D END HET MBV 81 HETNAM MBV MESOBILIVERDIN IV ALPHA FORMUL MBV C33 H38 N4 O6 RESIDUE MBZ 39 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT O3* 2 C3* 3HO* CONECT C1* 4 C2* O4* N1 H1* CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C3* 4 O3* C2* C4* H3* CONECT C4* 4 C3* C5* O4* H4* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT O4* 2 C1* C4* CONECT C5M 4 C6 1H5M 2H5M 3H5M 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 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT 3HO* 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 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'- HETNAM 2 MBZ MONOPHOSPHATE 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 1H11 2H11 3H11 CONECT N4 3 C51 C91 C3 CONECT N7 3 C7 1H7 2H7 CONECT O5 1 C5 CONECT O8 1 C8 CONECT C10 4 C9 O10 1H10 2H10 CONECT O10 2 C10 C12 CONECT C12 3 O10 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 1H14 2H14 CONECT C1 4 C91 H1 C2 O0 CONECT C2 4 C1 H2 C3 N1 CONECT C3 4 N4 C2 1H3 2H3 CONECT N1 3 C2 1H1 2H1 CONECT O0 2 C1 H0 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H7 1 N7 CONECT 2H7 1 N7 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H14 1 N14 CONECT 2H14 1 N14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H1 1 N1 CONECT 2H1 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- HETSYN 3 MC YLMETHYL ESTER HETNAM MC 1,2-CIS-1-HYDROXY-2,7-DIAMINO-MITOSENE FORMUL MC C14 H16 N4 O5 RESIDUE MC1 59 CONECT S1 2 C2 C5 CONECT C2 5 S1 C3 C6 C10 H15 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 H1 H2 H3 CONECT O25 2 C18 C26 CONECT C26 4 O25 H7 H8 H9 CONECT N 3 CA H25 H26 CONECT CA 4 N CB C H24 CONECT CB 4 CA OG H22 H23 CONECT OG 2 C7 CB CONECT C 3 CA O O1 CONECT O 1 C CONECT O1 1 C CONECT H1 1 C24 CONECT H2 1 C24 CONECT H3 1 C24 CONECT H4 1 C21 CONECT H5 1 C20 CONECT H6 1 C19 CONECT H7 1 C26 CONECT H8 1 C26 CONECT H9 1 C26 CONECT H10 1 N14 CONECT H11 1 C9 CONECT H12 1 C5 CONECT H13 1 N4 CONECT H14 1 C3 CONECT H15 1 C2 CONECT H16 1 C6 CONECT H17 1 C6 CONECT H18 1 C6 CONECT H19 1 C10 CONECT H20 1 C10 CONECT H21 1 C10 CONECT H22 1 CB CONECT H23 1 CB CONECT H24 1 CA CONECT H25 1 N CONECT H26 1 N END HET MC1 59 HETNAM MC1 METHICILLIN ACYL-SERINE FORMUL MC1 C20 H26 N3 O9 S1 2- RESIDUE MC2 63 CONECT O2 1 C11 CONECT C11 3 O2 C10 N6 CONECT N6 3 C11 HN6 C19 CONECT C19 3 N6 C17 C21 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 C16 C22 CONECT C22 3 C23 C18 H22 CONECT C17 3 C19 H17 C16 CONECT C16 3 C18 C17 H16 CONECT C10 4 C11 C12 H10 N2 CONECT C12 4 C10 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 N3 1H14 2H14 CONECT N3 3 C14 C15 HN3 CONECT C15 3 N3 N5 N4 CONECT N5 2 C15 HN5 CONECT N4 3 C15 1HN4 2HN4 CONECT N2 3 C10 HN2 C2 CONECT C2 3 N2 O1 C1 CONECT O1 1 C2 CONECT C1 4 C2 H1 N1 C3 CONECT N1 3 C1 1HN1 2HN1 CONECT C3 4 C1 1H3 2H3 C4 CONECT C4 3 C3 C6 C5 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 HN5 1 N5 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT HN3 1 N3 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H10 1 C10 CONECT HN2 1 N2 CONECT H1 1 C1 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H5 1 C5 CONECT HN6 1 N6 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H21 1 C21 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 1H1 2H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 1H3 2H3 CONECT C4 4 O4P C5 1H4 2H4 CONECT C5 4 C4 N 1H5 2H5 CONECT C6 4 N 1H6 2H6 3H6 CONECT C7 4 N 1H7 2H7 3H7 CONECT C8 4 N 1H8 2H8 3H8 CONECT C11 3 C12 O11 O3 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 1H24 2H24 3H24 CONECT C31 3 O2 O31 C32 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C33 C35 1H34 2H34 CONECT C35 4 C34 C36 1H35 2H35 CONECT C36 4 C35 C37 1H36 2H36 CONECT C37 4 C36 C38 1H37 2H37 CONECT C38 4 C37 C39 1H38 2H38 CONECT C39 4 C38 C40 1H39 2H39 CONECT C40 4 C39 C41 1H40 2H40 CONECT C41 4 C40 C42 1H41 2H41 CONECT C42 4 C41 C43 1H42 2H42 CONECT C43 4 C42 C44 1H43 2H43 CONECT C44 4 C43 1H44 2H44 3H44 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 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 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 C10 H1 C2 CONECT C2 4 C1 1H2 2H2 C3 CONECT C3 4 O2 C2 H3 C4 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C14 C9 CONECT C9 4 C8 1H9 2H9 C11 CONECT C10 3 C1 C5 C19 CONECT C11 4 C9 1H11 2H11 C12 CONECT C12 4 C11 1H12 2H12 C13 CONECT C13 4 C12 C17 C14 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C19 3 C10 1H19 2H19 CONECT C20 4 C17 C22 H20 C21 CONECT C22 3 C20 C23 H22 CONECT C24 4 O3 H24 C23 C25 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C25 4 C24 H25 C27 C26 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C25 C26 1H27 2H27 CONECT O3 2 C24 HO3 CONECT C23 3 C22 C24 H23 CONECT HO3 1 O3 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H14 1 C14 CONECT H7 1 C7 CONECT H6 1 C6 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT HO2 1 O2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H25 1 C25 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 END HET MC9 70 HETSYN MC9 (1S,5Z,7Z,17ALPHA,22E)-24-CYCLOPROPYL-9,10-SECOCHOLA- HETSYN 2 MC9 5,7,10,22-TETRAENE-1,3,24-TRIOL; 1-ALPHA,24S-(OH)2-22- HETSYN 3 MC9 ENE-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 1HN6 2HN6 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' 1H5' 2H5' 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 1HPB 2HPB CONECT CPA 4 CPB CP7 CP9 CP8 CONECT CP7 4 CPA OP3 CP6 H7 CONECT CP9 4 CPA 1H9 2H9 3H9 CONECT CP8 4 CPA 1H8 2H8 3H8 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 1H5 2H5 CONECT CP4 4 CP5 CP3 1H4 2H4 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HN1 CONECT CP2 4 NP1 CP1 1H2 2H2 CONECT CP1 4 CP2 S 1H1 2H1 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 1H3 2H3 3H3 CONECT CS4 3 CS2 OS4 OS5 CONECT OS4 2 CS4 HO4 CONECT OS5 1 CS4 CONECT H2 1 C2 CONECT H8 1 C8 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT 'HO2 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT HOC 1 O12 CONECT HOM 1 O22 CONECT 1HPB 1 CPB CONECT 2HPB 1 CPB CONECT H7 1 CP7 CONECT 1H9 1 CP9 CONECT 2H9 1 CP9 CONECT 3H9 1 CP9 CONECT 1H8 1 CP8 CONECT 2H8 1 CP8 CONECT 3H8 1 CP8 CONECT HO3 1 OP3 CONECT HN2 1 NP2 CONECT 1H5 1 CP5 CONECT 2H5 1 CP5 CONECT 1H4 1 CP4 CONECT 2H4 1 CP4 CONECT HN1 1 NP1 CONECT 1H2 1 CP2 CONECT 2H2 1 CP2 CONECT 1H1 1 CP1 CONECT 2H1 1 CP1 CONECT HOW 1 O32 CONECT HOX 1 O33 CONECT HS2 1 CS2 CONECT 1H3 1 CS3 CONECT 2H3 1 CS3 CONECT 3H3 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 5 CONECT CA 3 HA1 HA2 C CONECT C 2 CA O CONECT O 1 C CONECT HA1 1 CA CONECT HA2 1 CA END HET MCB 5 HETNAM MCB METHYLENE CARBONYL GROUP FORMUL MCB C2 H2 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 1HN6 2HN6 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' 1H5' 2H5' 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 1HPB 2HPB CONECT CPA 4 CPB CP7 CP9 CP8 CONECT CP7 4 CPA OP3 CP6 HP7 CONECT CP9 4 CPA 1HP9 2HP9 3HP9 CONECT CP8 4 CPA 1HP8 2HP8 3HP8 CONECT OP3 2 CP7 3HOP CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 2HNP CONECT CP5 4 NP2 CP4 1HP5 2HP5 CONECT CP4 4 CP5 CP3 1HP4 2HP4 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 1HNP CONECT CP2 4 NP1 CP1 1HP2 2HP2 CONECT CP1 4 CP2 CPS 1HP1 2HP1 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 1HPS 2HPS CONECT CS1 3 CPS OS1 CS2 CONECT OS1 1 CS1 CONECT CS2 4 CS1 CS3 CS4 HS2 CONECT CS3 4 CS2 1HS3 2HS3 3HS3 CONECT CS4 3 CS2 OS4 OS5 CONECT OS4 1 CS4 CONECT OS5 2 CS4 5HOS CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT 'HO2 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H12 1 O12 CONECT H22 1 O22 CONECT 1HPB 1 CPB CONECT 2HPB 1 CPB CONECT HP7 1 CP7 CONECT 1HP9 1 CP9 CONECT 2HP9 1 CP9 CONECT 3HP9 1 CP9 CONECT 1HP8 1 CP8 CONECT 2HP8 1 CP8 CONECT 3HP8 1 CP8 CONECT 3HOP 1 OP3 CONECT 2HNP 1 NP2 CONECT 1HP5 1 CP5 CONECT 2HP5 1 CP5 CONECT 1HP4 1 CP4 CONECT 2HP4 1 CP4 CONECT 1HNP 1 NP1 CONECT 1HP2 1 CP2 CONECT 2HP2 1 CP2 CONECT 1HP1 1 CP1 CONECT 2HP1 1 CP1 CONECT H32 1 O32 CONECT H33 1 O33 CONECT 1HPS 1 CPS CONECT 2HPS 1 CPS CONECT HS2 1 CS2 CONECT 1HS3 1 CS3 CONECT 2HS3 1 CS3 CONECT 3HS3 1 CS3 CONECT 5HOS 1 OS5 END HET MCD 97 HETNAM MCD METHYLMALONYL(CARBADETHIA)-COENZYME A FORMUL MCD C26 H42 N7 O19 P3 RESIDUE MCE 7 CONECT C1 3 C2 1H1 2H1 CONECT C2 4 C1 CL 1H2 2H2 CONECT CL 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 END HET MCE 7 HETNAM MCE CHLOROETHYL GROUP FORMUL MCE C2 H4 CL1 RESIDUE MCG 26 CONECT N 3 CA 1HN 2HN CONECT CA 4 N C CB CM CONECT C 3 CA O OT 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 HO2 CONECT OH1 1 CZ CONECT O 1 C CONECT OT 2 C HT CONECT CM 4 CA 1HM 2HM 3HM CONECT HT 1 OT CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM CONECT HG1 1 CG1 CONECT HG2 1 CG2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HO2 1 OH2 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 1H1 CONECT C3 3 C2 C4 1H3 CONECT C4 3 C3 C5 1H4 CONECT C5 3 C4 C6 1H5 CONECT C6 3 C1 C5 1H6 CONECT C12 4 C2 C13 1H12 2H12 CONECT C13 4 C12 C16 1H13 2H13 CONECT C16 4 C13 C19 C23 1H16 CONECT C19 4 C16 S20 1H19 2H19 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 1H33 CONECT C34 3 C33 C35 1H34 CONECT C35 3 C34 S36 C37 CONECT S36 2 C31 C35 CONECT C37 4 C35 N38 1H37 2H37 CONECT N38 3 C37 C41 N44 CONECT C41 3 N38 N42 1H41 CONECT N42 2 C41 N43 CONECT N43 2 N42 N44 CONECT N44 2 N38 N43 CONECT 1H3 1 C3 CONECT 1H4 1 C4 CONECT 1H5 1 C5 CONECT 1H6 1 C6 CONECT 1H1 1 C1 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H16 1 C16 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT HS 1 S20 CONECT H30 1 O30 CONECT 1H33 1 C33 CONECT 1H34 1 C34 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H41 1 C41 END HET MCI 48 HETSYN MCI MERCAPTOCARBOXYLATE INHIBITOR HETNAM MCI (2-MERCAPTOMETHYL-4-PHENYL-BUTYRYLIMINO)-(5-TETRAZOL- HETNAM 2 MCI 1-YLMETHYL-THIOPHEN-2-YL)-ACETIC ACID FORMUL MCI C19 H19 N5 O3 S2 RESIDUE MCL 33 CONECT N 3 CA 1HN 2HN CONECT CA 4 N C CB HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG CE 1HD 2HD CONECT CE 4 CD NZ 1HE 2HE CONECT NZ 3 CE CX1 HNZ CONECT CX1 4 NZ C1 CX2 HX1 CONECT C1 4 CX1 1H1 2H1 3H1 CONECT CX2 3 CX1 O1 O2 CONECT O1 2 CX2 HO1 CONECT O2 1 CX2 CONECT C 3 CA OXT O CONECT O 1 C CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT HNZ 1 NZ CONECT HX1 1 CX1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT HO1 1 O1 END HET MCL 33 HETNAM MCL NZ-(1-CARBOXYETHYL)-LYSINE FORMUL MCL C9 H18 N2 O4 RESIDUE MCM 22 CONECT N 3 CA 1HN 2HN 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 1H10 2H10 3H10 CONECT O1 2 C3 C4 CONECT O2 1 C4 CONECT H5 1 C5 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H2 1 C2 CONECT 1HN 1 N CONECT 2HN 1 N 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 1HN4 2HN4 CONECT C1* 4 N1 C2* O4* H1* CONECT C2* 4 C1* C3* O2* 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* 1H5* 2H5* CONECT O5* 2 C5* PA CONECT PA 4 O5* O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PB C10 CONECT C10 4 O3B C9' 1H10 2H10 CONECT C9' 4 C10 C8' O9' H9' CONECT C8' 3 C9' C7' S8' CONECT S8' 2 C8' HS8 CONECT C7' 3 C8' C6' S7' 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' C4' C4B CONECT N8' 2 C7 C4B CONECT C4B 3 C4A N8' N1' CONECT N1' 2 C4B C2' CONECT C2' 3 N1' N3' N2' CONECT N2' 3 C2' 1HN2 2HN2 CONECT N3' 2 C2' C4' CONECT C4' 3 C4A N3' O4' CONECT O4' 2 C4' HO4 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H9' 1 C9' CONECT HS8 1 S8' CONECT HS7 1 S7' CONECT 1HN2 1 N2' CONECT 2HN2 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 1HO3 CONECT C8 4 C9 C7 N 1HC8 CONECT C7 4 C8 C6 1HC7 2HC7 CONECT C6 4 C7 C5 1HC6 2HC6 CONECT C5 4 C6 N 1HC5 2HC5 CONECT N 3 C8 C5 C4 CONECT C4 3 N O1 C2 CONECT O1 1 C4 CONECT C2 4 C4 C3 C1 1HC2 CONECT C3 4 C2 1HC3 2HC3 3HC3 CONECT C1 4 C2 S 1HC1 2HC1 CONECT S 2 C1 1HS CONECT 1HO3 1 O3 CONECT 1HC8 1 C8 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 1HC2 1 C2 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 3HC3 1 C3 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 1HS 1 S END HET MCO 29 HETNAM MCO 1-(3-MERCAPTO-2-METHYL-PROPIONYL)-PYRROLIDINE-2- HETNAM 2 MCO CARBOXYLIC 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 1H2 2H2 CONECT C3 4 C2 C4 C7 H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 N C4 1H5 2H5 CONECT C6 3 C1 O1 O2 CONECT O1 1 C6 CONECT O2 2 C6 HO2 CONECT C7 4 C3 1H7 2H7 3H7 CONECT HN 1 N CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT HO2 1 O2 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 END HET MCP 23 HETNAM MCP 2-CARBOXY-4-METHYLPIPERIDINE FORMUL MCP C7 H13 N1 O2 RESIDUE MCR 9 CONECT O1 2 HO1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 1H2 2H2 S2 CONECT S2 2 C2 HS2 CONECT HO1 1 O1 CONECT 1H2 1 C2 CONECT 2H2 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 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 1H 2H 3H CONECT H2 1 C2 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HO4 1 O4 CONECT HO3 1 O3 CONECT 1H 1 C CONECT 2H 1 C CONECT 3H 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 1HN4 2HN4 CONECT C1* 4 N1 C2* O4* H1* CONECT C2* 4 C1* C3* 1H2* 2H2* 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* 1H5* 2H5* CONECT O5* 2 C5* *HO5 CONECT C5A 4 C5 1H5A 2H5A 3H5A CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT H6 1 C6 CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 3H5A 1 C5A CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT *HO5 1 O5* END HET MCY 32 HETNAM MCY 5-METHYL-2'-DEOXYCYTIDINE FORMUL MCY C10 H15 N3 O4 RESIDUE MD1 73 CONECT PB 4 O3A O1B O2B O3B CONECT O3B 2 PB PA CONECT O1B 2 PB H1B CONECT O2B 1 PB CONECT O3A 2 PB C10 CONECT C10 4 O3A C11 1H10 2H10 CONECT C11 4 C10 C12 O11 H11 CONECT O11 2 C11 H1 CONECT C12 3 C11 C13 S12 CONECT S12 2 C12 H12 CONECT C13 3 C12 C14 S13 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 N17 O14 CONECT O14 1 C15 CONECT N17 3 C15 C17 H17 CONECT C17 3 N17 N16 N18 CONECT N16 3 C17 1H16 2H16 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* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* C2* N9 H1* CONECT N9 3 C1* C8 C4 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 N2 CONECT N2 3 C2 1HN2 2HN2 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 C5 O6 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 1H16 1 N16 CONECT 2H16 1 N16 CONECT H17 1 N17 CONECT H15 1 N15 CONECT H14 1 C14 CONECT H7 1 C7 CONECT H13 1 S13 CONECT H12 1 S12 CONECT H11 1 C11 CONECT H1 1 O11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H1B 1 O1B CONECT H1A 1 O1A CONECT 1H5* 1 C5* CONECT 2H5* 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 H8 1 C8 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 END HET MD1 73 HETNAM MD1 PHOSPHORIC ACID 4-(2-AMINO-4-OXO-3,4,5,6,-TETRAHYDRO- HETNAM 2 MD1 PTERIDIN-6-YL)-2-HYDROXY-3,4-DIMERCAPTO-BUT-3-EN-YL HETNAM 3 MD1 ESTER GUANYLATE ESTER FORMUL MD1 C20 H26 N10 O13 P2 S2 RESIDUE MD2 34 CONECT C1 3 C2 1HC1 2HC1 CONECT C6 4 C7 N5 1HC6 2HC6 CONECT C7 4 C6 C8 1HC7 2HC7 CONECT C11 4 C12 N10 1H11 2H11 CONECT C12 3 C11 C13 HC12 CONECT C2 2 C1 C3 CONECT C3 3 C2 C4 HC3 CONECT C4 4 C3 N5 1HC4 2HC4 CONECT N5 3 C6 C4 HN5 CONECT C8 4 C7 C9 1HC8 2HC8 CONECT C9 4 C8 N10 1HC9 2HC9 CONECT N10 3 C11 C9 HN10 CONECT C13 2 C12 C14 CONECT C14 3 C13 1H14 2H14 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT HC3 1 C3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT HN5 1 N5 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT HN10 1 N10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT HC12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 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 O5 O1 H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 O3 C3' CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 1H6 2H6 3H6 CONECT C3' 4 C3 1H3' 2H3' 3H3' 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 3H3' 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 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 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 1H19 2H19 CONECT C20 4 C19 1H20 2H20 3H20 CONECT C21 4 N17 C22 1H21 2H21 CONECT C22 4 C21 1H22 2H22 3H22 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 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 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 END HET MDC 49 HETNAM MDC N-[2-(1-MALEIMIDYL)ETHYL]-7-DIETHYLAMINOCOUMARIN-3- HETNAM 2 MDC CARBOXAMIDE FORMUL MDC C20 H21 N3 O5 RESIDUE MDD 9 CONECT OA4 1 CA5 CONECT CA5 3 OA4 CA6 HA5 CONECT CA6 4 CA5 CA7 1HA6 2HA6 CONECT CA7 3 CA6 OA8 HA7 CONECT OA8 1 CA7 CONECT HA5 1 CA5 CONECT 1HA6 1 CA6 CONECT 2HA6 1 CA6 CONECT HA7 1 CA7 END HET MDD 9 HETNAM MDD MALONALDEHYDE FORMUL MDD C3 H4 O2 RESIDUE MDE 118 CONECT AP1 4AO3 AO1 AO2 AO5* CONECT AO1 1AP1 CONECT AO2 2AP1 HO2 CONECT AO5* 2AP1 AC5* CONECT AC5* 4AO5* AC4* 1H5* 2H5* CONECT AC4* 4AC5* AO4* AC3* H4* CONECT AO4* 2AC4* AC1* CONECT AC1* 4AO4* AC2* AN9 H1* CONECT AN9 3AC1* AC8 AC4 CONECT AC4 3AN9 AN3 AC5 CONECT AN3 2AC4 AC2 CONECT AC2 3AN3 AN1 H4 CONECT AN1 2AC2 AC6 CONECT AC6 3AN1 AC5 AN6 CONECT AN6 3AC6 1HN6 2HN6 CONECT AC5 3AC4 AC6 AN7 CONECT AN7 3AC5 AC8 HN7 CONECT AC8 3AN9 AN7 H8 CONECT AC2* 4AC1* AO2* AC3* H1 CONECT AO2* 2AC2* H2 CONECT AC3* 4AC4* AC2* AO3* H3 CONECT AO3* 2AC3* AP3* CONECT AP3* 4AO3* AO7* AO8* AO9* CONECT AO7* 2AP3* H7* CONECT AO8* 2AP3* H8* CONECT AO9* 1AP3* CONECT AO3 2AP1 AP2 CONECT AP2 4AO3 AO6 AO4 AO5 CONECT AO4 1AP2 CONECT AO5 2AP2 HO5 CONECT AO6 2AP2 PC12 CONECT PC12 4AO6 PC11 1H12 2H12 CONECT PC11 4PC12 PC10 PC13 PC14 CONECT PC13 4PC11 1H13 2H13 3H13 CONECT PC14 4PC11 1H14 2H14 3H14 CONECT PC10 3PC11 PC9 PO10 CONECT PO10 1PC10 CONECT PC9 4PC10 PN8 PO9 H9 CONECT PO9 2PC9 HO9 CONECT PN8 3PC9 PC7 HN8 CONECT PC7 4PN8 PC6 1H7 2H7 CONECT PC6 4PC7 PC5 1H6 2H6 CONECT PC5 3PC6 PN4 PO5 CONECT PO5 1PC5 CONECT PN4 3PC5 PC3 HN4 CONECT PC3 4PN4 PC2 1H3 2H3 CONECT PC2 4PC3 PS1 1H2 2H2 CONECT PS1 2PC2 C1* CONECT C1* 3PS1 C2* O1* CONECT O1* 1 C1* CONECT C2* 3 C1* C3* H2* CONECT C3* 3 C2* C4* H3* CONECT C4* 4 C3* C5* 1H4* 2H4* CONECT C5* 4 C4* C6* SG H5* CONECT SG 2 C5* CB CONECT CB 4 SG CB1 1HB 2HB CONECT CB1 3 CB OB1 HB1 CONECT OB1 1 CB1 CONECT C6* 4 C5* C7* 1H6* 2H6* CONECT C7* 4 C6* C8* 1H7* 2H7* CONECT C8* 4 C7* C9* 1H8* 2H8* CONECT C9* 4 C8* C10 1H9* 2H9* CONECT C10 4 C9* 1H10 2H10 3H10 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H9* 1 C9* CONECT 2H9* 1 C9* CONECT 1H8* 1 C8* CONECT 2H8* 1 C8* CONECT 1H7* 1 C7* CONECT 2H7* 1 C7* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT H5* 1 C5* CONECT 1H4* 1 C4* CONECT 2H4* 1 C4* CONECT H3* 1 C3* CONECT H2* 1 C2* CONECT 1H2 1PC2 CONECT 2H2 1PC2 CONECT 1H3 1PC3 CONECT 2H3 1PC3 CONECT HN4 1PN4 CONECT 1H6 1PC6 CONECT 2H6 1PC6 CONECT 1H7 1PC7 CONECT 2H7 1PC7 CONECT HN8 1PN8 CONECT H9 1PC9 CONECT HO9 1PO9 CONECT 1H13 1PC13 CONECT 2H13 1PC13 CONECT 3H13 1PC13 CONECT 1H14 1PC14 CONECT 2H14 1PC14 CONECT 3H14 1PC14 CONECT 1H12 1PC12 CONECT 2H12 1PC12 CONECT HO5 1AO5 CONECT HO2 1AO2 CONECT 1H5* 1AC5* CONECT 2H5* 1AC5* CONECT H4* 1AC4* CONECT H1* 1AC1* CONECT H1 1AC2* CONECT H2 1AO2* CONECT H3 1AC3* CONECT H7* 1AO7* CONECT H8* 1AO8* CONECT H8 1AC8 CONECT HN7 1AN7 CONECT 1HN6 1AN6 CONECT 2HN6 1AN6 CONECT H4 1AC2 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HB1 1 CB1 END HET MDE 118 HETNAM MDE 5-MERCAPTOETHANOL-2-DECENOYL-COENZYME A FORMUL MDE C33 H55 N7 O18 P3 S2 RESIDUE MDG 48 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PB 3HOB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1H8 2H8 CONECT N7 3 C8 C5 CM7 CONECT CM7 4 N7 1HM7 2HM7 3HM7 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOB 1 O2B CONECT 3HOB 1 O3B CONECT 2HOA 1 O2A 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1HM7 1 CM7 CONECT 2HM7 1 CM7 CONECT 3HM7 1 CM7 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 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 CA CM HN CONECT CM 4 N 1HM 2HM 3HM CONECT CA 3 N CB C 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 1HG 2HG 3HG CONECT HN 1 N CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM CONECT HXT 1 OXT CONECT HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 3HG 1 CG END HET MDH 17 HETNAM MDH N-METHYLDEHYDROBUTYRINE FORMUL MDH C5 H9 N1 O2 RESIDUE MDL 69 CONECT C1 4 N2 1H1 2H1 3H1 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 1H11 2H11 CONECT C12 4 C11 C15 1H12 2H12 CONECT C15 4 C12 C18 1H15 2H15 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 1H26 2H26 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 3HN3 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 C47 O46 CONECT O46 1 C44 CONECT C47 4 C44 C50 F48 F49 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 1H55 2H55 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H18 1 C18 CONECT HN3 1 N23 CONECT H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H30 1 C30 CONECT 3HN3 1 N33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT 1H55 1 C55 CONECT 2H55 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- HETNAM 2 MDL PENTAFLUORO-3-OXY-1-[3-INDOLYL]-PENT-2-YL]AMINE FORMUL MDL C28 H29 N4 O3 F5 RESIDUE MDM 48 CONECT C1 4 O3' 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 1H6 2H6 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' 1H6' 2H6' CONECT C7' 4 O1' 1H7' 2H7' 3H7' 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 1H6 1 C6 CONECT 2H6 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 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT 3H7' 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 3HO CONECT P1 4 O3 O1 O2 C4 CONECT O1 1 P1 CONECT O2 2 P1 2HO CONECT C4 4 P1 P5 1H4 2H4 CONECT P5 4 C4 O6 O7 O8 CONECT O6 1 P5 CONECT O7 2 P5 7HO CONECT O8 2 P5 8HO CONECT 2HO 1 O2 CONECT 3HO 1 O3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 7HO 1 O7 CONECT 8HO 1 O8 END HET MDN 15 HETNAM MDN METHYLENEDIPHOSPHONIC ACID FORMUL MDN C1 H6 O6 P2 RESIDUE MDO 27 CONECT N 3 CA 1HN 2HN CONECT CA 4 N C1 CB HCA CONECT C1 3 CA N2 N3 CONECT CB 4 CA 1HC 2HC 3HC 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 1HB2 2HB2 3HB2 CONECT N3 3 C1 C2 CA3 CONECT CA3 4 N3 C 1HA3 2HA3 CONECT C 3 CA3 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HCA 1 CA CONECT 1HC 1 CB CONECT 2HC 1 CB CONECT 3HC 1 CB CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 3HB2 1 CB2 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT HXT 1 OXT CONECT HO2 1 O2 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- HETNAM 2 MDO 1-YL}ACETIC ACID FORMUL MDO C8 H13 N3 O3 RESIDUE MDP 40 CONECT C1 4 C2 O1 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 N2 H2 CONECT N2 3 C2 C10 C11 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 C7 CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 1H6 2H6 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 1H9 2H9 3H9 CONECT C10 3 N2 O10 O11 CONECT O10 1 C10 CONECT O11 2 C10 H11 CONECT C11 4 N2 1H11 2H11 3H11 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT HO9 1 O9 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT H11 1 O11 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 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 1H6' 2H6' 3H6' 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' 1H2' 2H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H1 CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' O5' 1H5' 2H5' CONECT O5' 2 C5' H5' CONECT O4' 2 C1' C4' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 3H6' 1 C6' CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 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 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 3 C30 C13 H29 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 1 C16 CONECT C25 4 C16 1H25 2H25 3H25 CONECT N11 3 C12 C10 H11 CONECT C10 3 N11 O15 C7 CONECT O15 1 C10 CONECT C7 4 C10 C4 1H7C 2H7C CONECT C4 4 C7 C3 1H4C 2H4C CONECT C3 4 C4 C2 1H3C 2H3C CONECT C2 4 C3 N14 C1 H2 CONECT N14 3 C2 1H14 2H14 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 1H37 2H37 3H37 CONECT C33 4 C32 1H33 2H33 3H33 CONECT H42 1 O42 CONECT H30 1 C30 CONECT H29 1 O29 CONECT H32 1 C32 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H11 1 N11 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT H2 1 C2 CONECT 1H14 1 N14 CONECT 2H14 1 N14 CONECT H19 1 O19 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 END HET MDZ 51 HETNAM MDZ N~6~-METHYL-6-OXO-L-LYSINE - 2-[(3-MERCAPTOBUTANOYL) HETNAM 2 MDZ OXY]-3-METHYLBUTANOIC ACID FORMUL MDZ C15 H26 N2 O7 S1 RESIDUE ME2 26 CONECT C7 4 C6 1H7 2H7 3H7 CONECT C6 4 C7 O3 1H6 2H6 CONECT O3 2 C6 C5 CONECT C5 4 O3 C4 1H5 2H5 CONECT C4 4 C5 O2 1H4 2H4 CONECT O2 2 C4 C3 CONECT C3 4 O2 C2 1H3 2H3 CONECT C2 4 C3 O1 1H2 2H2 CONECT O1 2 C2 C1 CONECT C1 4 O1 1H1 2H1 3H1 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 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 1H25 2H25 CONECT C26 4 C25 1H26 2H26 3H26 CONECT C6 4 C24 RU1 C7 C5 CONECT C7 4 C6 RU1 C8 H7 CONECT C8 4 C7 RU1 C9 1H8C CONECT C9 4 C8 RU1 C5 1H9C CONECT C5 4 C6 C9 RU1 1H5C CONECT RU1 8 C6 C7 C8 C9 C5 C4 N1 N3 CONECT C4 3RU1 O3 1H4C CONECT O3 1 C4 CONECT N1 3RU1 C10 C11 CONECT C10 3 N1 C3 C17 CONECT C3 3 C10 N3 C22 CONECT N3 3RU1 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 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT H7 1 C7 CONECT 1H5C 1 C5 CONECT 1H8C 1 C8 CONECT 1H9C 1 C9 CONECT 1H4C 1 C4 CONECT H2 1 C2 CONECT H23 1 C23 CONECT HA 1 C1 CONECT HB 1 N2 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H6 1 O6 END HET ME3 54 HETNAM ME3 RUTHENIUM-PYRIDOCARBAZOLE-3 FORMUL ME3 C26 H18 N3 O6 RU1 RESIDUE MEA 26 CONECT C1 4 N 1H1C 2H1C 3H1C 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' 1H'C 2H'C 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 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 3H1C 1 C1 CONECT H 1 N CONECT H3 1 C3 CONECT 1H'C 1 C' CONECT 2H'C 1 C' CONECT H2' 1 C2' CONECT H6' 1 C6' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT HXT 1 OXT END HET MEA 26 HETNAM MEA N-METHYLPHENYLALANINE FORMUL MEA C10 H13 N1 O2 RESIDUE MEB 9 CONECT C1 3 C2 C3 C1' CONECT C2 2 C1 H2 CONECT C3 2 C1 H3 CONECT C1' 4 C1 1H1' 2H1' 3H1' CONECT H2 1 C2 CONECT H3 1 C3 CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 3H1' 1 C1' END HET MEB 9 HETNAM MEB ONE HALF OF PARA-XYLENE FORMUL MEB C4 H5 RESIDUE MEC 16 CONECT C2 4 O1 3H2 2H2 1H2 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 2H4 1H4 CONECT C5 4 C4 3H5 2H5 1H5 CONECT 3H2 1 C2 CONECT 2H2 1 C2 CONECT 1H2 1 C2 CONECT H1 1 N1 CONECT 2H4 1 C4 CONECT 1H4 1 C4 CONECT 3H5 1 C5 CONECT 2H5 1 C5 CONECT 1H5 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 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB SD 1HG 2HG CONECT SD 2 CG CE CONECT CE 4 SD 1HE 2HE 3HE CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 3HE 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 1H 2H 3H CONECT S 2 C HS CONECT 1H 1 C CONECT 2H 1 C CONECT 3H 1 C CONECT HS 1 S END HET MEE 6 HETNAM MEE METHANETHIOL FORMUL MEE C1 H4 S1 RESIDUE MEG 21 CONECT N 3 CA H HN2 CONECT CA 4 N C HA CB CONECT CB 4 CA HB C1 CG CONECT CG 4 CB 1HG 2HG CD CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 1 CD CONECT C 3 CA OXT O CONECT O 1 C CONECT OXT 2 C HXT CONECT C1 4 CB 1H1 2H1 3H1 CONECT HXT 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT HN2 1 N CONECT HB 1 CB CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1HG 1 CG CONECT 2HG 1 CG END HET MEG 21 HETSYN MEG 2S,3R-2-AMINO-3-METHYLPENTANEDIOIC ACID HETNAM MEG (2S,3R)-3-METHYL-GLUTAMIC ACID FORMUL MEG C6 H10 N1 O4 RESIDUE MEI 47 CONECT C1 4 O1 1H1 2H1 3H1 CONECT O1 2 C1 C2 CONECT C2 4 O1 C3 C4 C5 CONECT C3 4 C2 1H3 2H3 3H3 CONECT C4 4 C2 1H4 2H4 3H4 CONECT C5 4 C2 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 1H9 2H9 3H9 CONECT C10 4 C8 C11 1H10 2H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 3 C13 C16 H15 CONECT C16 3 C15 O2 O3 CONECT O2 2 C16 HO2 CONECT O3 1 C16 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 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 HETNAM 2 MEI ACID FORMUL MEI C16 H28 O3 RESIDUE MEL 62 CONECT C1 4 C2 C6 C8 1H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C1 C5 1H6 2H6 CONECT N7 3 C8 C28 1H7 CONECT C8 4 C1 N7 C9 1H8 CONECT C9 3 C8 O0 N11 CONECT O0 1 C9 CONECT N11 3 C9 C12 C27 CONECT C12 4 N11 C13 C26 1H12 CONECT C13 3 C12 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 1H15 CONECT C16 4 N15 C17 1H16 2H16 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 1H18 CONECT C19 3 C18 C20 1H19 CONECT C20 3 C19 C21 C23 CONECT C21 3 C20 C22 1H21 CONECT C22 3 C17 C21 1H22 CONECT C23 3 C20 N24 N25 CONECT N24 2 C23 1H24 CONECT N25 3 C23 1H25 2H25 CONECT C26 4 C12 C27 1H26 2H26 CONECT C27 4 N11 C26 1H27 2H27 CONECT C28 4 N7 C29 1H28 2H28 CONECT C29 3 C28 O30 O31 CONECT O30 2 C29 1H30 CONECT O31 1 C29 CONECT 1H1 1 C1 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H30 1 O30 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H7 1 N7 CONECT 1H8 1 C8 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H12 1 C12 CONECT 1H15 1 N15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H22 1 C22 CONECT 1H21 1 C21 CONECT 1H24 1 N24 CONECT 1H25 1 N25 CONECT 2H25 1 N25 CONECT 1H19 1 C19 CONECT 1H18 1 C18 END HET MEL 62 HETSYN MEL MELAGATRAN (ASTRA-ZENECA) HETNAM MEL [((1R)-2-{(2S)-2-[({4-[AMINO(IMINO)METHYL]BENZYL} HETNAM 2 MEL AMINO)CARBONYL]AZETIDINYL}-1-CYCLOHEXYL-2-OXOETHYL) HETNAM 3 MEL AMINO]ACETIC ACID FORMUL MEL C22 H31 N5 O4 RESIDUE MEN 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 CB 4 CA CG 1HB 2HB CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG CE2 HD2 CONECT CE2 4 ND2 1HE2 2HE2 3HE2 CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD2 1 ND2 CONECT 1HE2 1 CE2 CONECT 2HE2 1 CE2 CONECT 3HE2 1 CE2 CONECT HXT 1 OXT END HET MEN 20 HETNAM MEN N-METHYL ASPARAGINE FORMUL MEN C5 H10 N2 O3 RESIDUE MEP 42 CONECT P 4 O1P O2P O5* O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* C3M H3* CONECT C3M 4 C3* H3T 2H3T 3H3T CONECT C2* 4 C3* C1* O2* H2* CONECT O2* 2 C2* CA* CONECT C1* 4 O4* C2* N1 H1* CONECT N1 3 C1* C6 C2 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 C5M CONECT C5M 4 C5 1H5M 2H5M 3H5M CONECT C6 3 N1 C5 H6 CONECT CA* 4 O2* 1HA* 2HA* 3HA* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H3T 1 C3M CONECT 2H3T 1 C3M CONECT 3H3T 1 C3M CONECT H2* 1 C2* CONECT H1* 1 C1* CONECT H3 1 N3 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT H6 1 C6 CONECT 1HA* 1 CA* CONECT 2HA* 1 CA* CONECT 3HA* 1 CA* END HET MEP 42 HETNAM MEP PHOSPHORIC ACID MONO-[4-METHOXY-3-METHYL-5-(5-METHYL- HETNAM 2 MEP 2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-TETRAHYDRO- HETNAM 3 MEP FURAN-2-YLMETHYL] ESTER FORMUL MEP C12 H19 N2 O8 P1 RESIDUE MEQ 23 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 3 CG OE1 NE2 CONECT OE1 1 CD CONECT NE2 3 CD CE 1HE2 CONECT CE 4 NE2 1HE 2HE 3HE CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HE2 1 NE2 CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 3HE 1 CE 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 2HC CONECT C6 4 C7 C5 C61 6HC CONECT C5 4 C6 N4 C1 5HC CONECT C3 3 C2 N4 C31 CONECT O7 1 C7 CONECT C61 4 C6 O62 C62 6HC1 CONECT O62 2 C61 6HO2 CONECT C62 4 C61 1H62 2H62 3H62 CONECT N4 2 C5 C3 CONECT C31 3 C3 O31 O32 CONECT O31 1 C31 CONECT O32 2 C31 3HO2 CONECT S21 2 C2 C1A CONECT C1A 4 S21 C4A C2A 1HCA CONECT C4A 4 C1A C5A 1H4A 2H4A CONECT C5A 4 C4A N3A C6A 5HCA CONECT C1 4 C2 C5 C11 1HC CONECT N3A 3 C5A C2A 3HNA CONECT C11 4 C1 1H11 2H11 3H11 CONECT C2A 4 C1A N3A 1H2A 2H2A CONECT C6A 3 C5A N7A O6A CONECT N7A 3 C6A C8A C9A CONECT O6A 1 C6A CONECT C8A 4 N7A 1H8A 2H8A 3H8A CONECT C9A 4 N7A 1H9A 2H9A 3H9A CONECT O71 2 C7 HO' CONECT 5HC 1 C5 CONECT 6HC 1 C6 CONECT 2HC 1 C2 CONECT 1HC 1 C1 CONECT 6HC1 1 C61 CONECT 6HO2 1 O62 CONECT 1H62 1 C62 CONECT 2H62 1 C62 CONECT 3H62 1 C62 CONECT 3HO2 1 O32 CONECT 1HCA 1 C1A CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 5HCA 1 C5A CONECT 3HNA 1 N3A CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H8A 1 C8A CONECT 2H8A 1 C8A CONECT 3H8A 1 C8A CONECT 1H9A 1 C9A CONECT 2H9A 1 C9A CONECT 3H9A 1 C9A CONECT HO' 1 O71 END HET MER 54 HETSYN MER MEROPENEM; MERREM; MERONEM HETNAM MER (1R,5S,6S)-2-[(3S,5S)-5- HETNAM 2 MER DIMETHYLAMINOCARBONYLPYRROLIDIN-3-YLTHIO]-6-[(R)-1- HETNAM 3 MER HYDROXYETHYL]-1-METHYLCARBAPEN-2-EM-3-CARBOXYLIC ACID FORMUL MER C17 H27 N3 O6 S1 RESIDUE MES 25 CONECT O1 2 C2 C6 CONECT C2 4 O1 C3 1H2 2H2 CONECT C3 4 C2 N4 1H3 2H3 CONECT N4 4 C3 C5 C7 HN4 CONECT C5 4 N4 C6 1H5 2H5 CONECT C6 4 O1 C5 1H6 2H6 CONECT C7 4 N4 C8 1H7 2H7 CONECT C8 4 C7 S 1H8 2H8 CONECT S 4 C8 O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 1 S CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT HN4 1 N4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 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 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB SD 1HG 2HG CONECT SD 2 CG CE CONECT CE 4 SD 1HE 2HE 3HE CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 3HE 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 1HB 2HB 3HB CONECT OXT 2 CB C CONECT N 31HN 2HN CA CONECT CA 4 N 1HA 2HA C CONECT C 3 OXT CA O CONECT O 1 C CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 3HB 1 CB END HET MEU 13 HETNAM MEU O-METHYL-GLYCINE FORMUL MEU C3 H7 N1 O2 RESIDUE MEV 21 CONECT C8 4 O8 C2 1H8 2H8 CONECT O8 2 C8 HX2 CONECT C2 4 C8 C3 1H2 2H2 CONECT C3 4 C2 O7 C4 C6 CONECT O7 2 C3 HX CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 3 C4 O3 O4 CONECT O3 1 C5 CONECT O4 1 C5 CONECT C6 4 C3 1H6 2H6 3H6 CONECT HX2 1 O8 CONECT HX 1 O7 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H8 1 C8 CONECT 2H8 1 C8 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 C3 O3 CONECT O3 2 C5 HO3 CONECT C3 3 C5 C2 C4 CONECT C4 4 C3 1H4 2H4 3H4 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 O1 O2 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 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 1H2 2H2 CONECT C3 4 C2 O4 C8 H3 CONECT O4 2 C3 C5 CONECT C7 4 C5 1H7 2H7 3H7 CONECT C8 4 C3 1H8 2H8 3H8 CONECT C9 4 C10 N1 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 N17 1H16 2H16 CONECT N1 3 C2 C9 C6 CONECT C5 4 O4 C7 C6 H5 CONECT C6 4 N1 C5 1H6 2H6 CONECT N17 3 C16 C18 HNH CONECT C18 3 N17 O19 H18 CONECT O19 1 C18 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 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 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB SD 1HG 2HG 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 HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 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 N1 O2 F3 S1 RESIDUE MF4 5 CONECT MG 4 F1 F2 F3 F4 CONECT F1 1MG CONECT F2 1MG CONECT F3 1MG CONECT F4 1MG END HET MF4 5 HETSYN MF4 MAGNESIUMTETRAFLUORIDE HETNAM MF4 TETRAFLUOROMAGNESATE(2-) FORMUL MF4 F4 MG1 RESIDUE MFA 26 CONECT C1 4 C2 O1 O5 H1 CONECT CM 4 O1 1HM 2HM 3HM CONECT O1 2 C1 CM CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 1H6 2H6 3H6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM 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 1H6 2H6 3H6 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 1HM 2HM 3HM CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 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 1HG1 2HG1 3HG1 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 1HA3 2HA3 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 HXT 1 OXT CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT H 1 N CONECT HN2 1 N CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HG1 1 OG1 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 3HG1 1 CG1 CONECT HB2 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HOH 1 OH END HET MFC 40 HETNAM MFC 5-[1-(3-FLUORO-4-HYDROXY-PHENYL)-METH-(Z)-YLIDENE]-3, HETNAM 2 MFC 5-DIHYDRO-IMIDAZOL-4-ONE FORMUL MFC C15 H16 N3 O5 F1 RESIDUE MFD 53 CONECT N3 3 C3 1HN3 2HN3 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 1HM2 2HM2 3HM2 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' 1H' 2H' 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 1HM9 2HM9 3HM9 CONECT CM8 4 C8 1HM8 2HM8 3HM8 CONECT CM6 4 C6 1HM6 2HM6 3HM6 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT 1H' 1 C' CONECT 2H' 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 1HM9 1 CM9 CONECT 2HM9 1 CM9 CONECT 3HM9 1 CM9 CONECT 1HM8 1 CM8 CONECT 2HM8 1 CM8 CONECT 3HM8 1 CM8 CONECT 1HM6 1 CM6 CONECT 2HM6 1 CM6 CONECT 3HM6 1 CM6 CONECT HXT 1 OXT END HET MFD 53 HETNAM MFD (2S,3S,8S,9S)-3-AMINO-9-METHOXY-2,6,8-TRIMETHYL-10- HETNAM 2 MFD PHENYLDECA-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 C1 CL1 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 C8 O1 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 N1 S2 CONECT S2 1 C13 CONECT N1 3 C14 C13 C15 CONECT C15 4 N1 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 3 C16 O4 O3 CONECT O4 1 C17 CONECT O3 2 C17 HO3 CONECT HO3 1 O3 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 END HET MFM 37 HETNAM MFM (E)-3-(5((5-(4-CHLOROPHENYL)FURAN-2-YL)METHYLENE)-4- HETNAM 2 MFM OXO-2-THIOXOTHIAZOLIDIN-3-YL)PROPANOIC ACID FORMUL MFM C17 H12 N1 O4 CL1 S2 RESIDUE MFN 99 CONECT C1 4 C2 1H1 2H1 N1 CONECT O1 2 C5 C2 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 C13 C5 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 HN3 C19 CONECT C21 3 N3 C22 O6 CONECT O6 1 C21 CONECT C22 4 C21 C14 1H22 2H22 CONECT C14 4 C22 C23 1H14 2H14 CONECT C23 4 C14 N4 H23 C24 CONECT C24 3 C23 O8 O7 CONECT O7 2 C24 HO7 CONECT O8 1 C24 CONECT N4 3 C23 C25 HN4 CONECT C25 3 N4 C26 O9 CONECT O9 1 C25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 4 C27 C33 2H28 C29 CONECT C29 3 C28 O11 O10 CONECT O10 2 C29 HO10 CONECT O11 1 C29 CONECT C19 4 N3 H19 C20 C18 CONECT C20 3 O4 O5 C19 CONECT C16 3 O3 C17 N2 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C19 C17 1H18 2H18 CONECT N2 3 C16 HN2 C15 CONECT C15 4 N2 1H15 2H15 C12 CONECT C12 4 C6 C15 1H12 2H12 CONECT C11 3 C6 H11 C10 CONECT C10 3 C11 H10 C9 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 O2 C10 C8 CONECT C13 4 O2 C4 1H13 2H13 CONECT N1 3 C1 1HN1 C35 CONECT O12 2 H12 C30 CONECT C30 3 O12 O13 C31 CONECT O13 1 C30 CONECT C31 4 C30 1H31 2H31 C32 CONECT C32 4 C31 1H32 2H32 C33 CONECT C33 4 C28 C32 H33 C34 CONECT C34 3 C33 O14 O15 CONECT O14 1 C34 CONECT O15 2 C34 H15 CONECT C35 3 N1 H35 O16 CONECT O16 1 C35 CONECT H12 1 O12 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H33 1 C33 CONECT H15 1 O15 CONECT 2H28 1 C28 CONECT HO10 1 O10 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT HN4 1 N4 CONECT H23 1 C23 CONECT HO7 1 O7 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT HN3 1 N3 CONECT H19 1 C19 CONECT HO5 1 O5 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT HN2 1 N2 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H5 1 C5 CONECT H3 1 C3 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1HN1 1 N1 CONECT H35 1 C35 CONECT H8 1 C8 CONECT H7 1 C7 END HET MFN 99 HETNAM MFN N-[4,5,7-TRICARBOXYHEPTANOYL]-L-GAMMA-GLUTAMYL-N-{2- HETNAM 2 MFN [4-({5-[(FORMYLAMINO)METHYL]-3-FURYL}METHOXY)PHENYL] HETNAM 3 MFN ETHYL}-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 1H16 2H16 CONECT C13 3 C8 C12 H13 CONECT C15 4 C11 1H15 2H15 3H15 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 1H27 2H27 CONECT C28 4 C27 C29 O33 H28 CONECT C29 4 C28 N30 1H29 2H29 CONECT N30 3 C29 C31 C32 CONECT C31 4 N30 1H31 2H31 3H31 CONECT C32 4 N30 1H32 2H32 3H32 CONECT O33 2 C28 H33 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H19 1 N19 CONECT H10 1 C10 CONECT H12 1 C12 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT H13 1 C13 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H25 1 C25 CONECT H24 1 C24 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT H33 1 O33 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 END HET MFP 60 HETNAM MFP ((2-BROMO-4-METHYLPHENYL){6-[(4-{[(2R)-3- HETNAM 2 MFP (DIMETHYLAMINO)-2-HYDROXYPROPYL]OXY}PHENYL)AMINO] HETNAM 3 MFP PYRIMIDIN-4-YL}AMINO)ACETONITRILE FORMUL MFP C24 H27 N6 O2 BR1 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 1H16 2H16 CONECT C13 3 C8 C12 H13 CONECT C15 4 C11 1H15 2H15 3H15 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 1H27 2H27 CONECT C28 4 C27 C29 O33 H28 CONECT C29 4 C28 N30 1H29 2H29 CONECT N30 3 C29 C31 C32 CONECT C31 4 N30 1H31 2H31 3H31 CONECT C32 4 N30 1H32 2H32 3H32 CONECT O33 2 C28 H33 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H4 1 C4 CONECT H19 1 N19 CONECT H10 1 C10 CONECT H12 1 C12 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT H13 1 C13 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H25 1 C25 CONECT H24 1 C24 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT H33 1 O33 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT H1L 1 C1 END HET MFQ 60 HETNAM MFQ ((2-BROMO-4-METHYLPHENYL){6-[(4-{[(2S)-3- HETNAM 2 MFQ (DIMETHYLAMINO)-2-HYDROXYPROPYL]OXY}PHENYL)AMINO] HETNAM 3 MFQ PYRIMIDIN-4-YL}AMINO)ACETONITRILE FORMUL MFQ C24 H27 N6 O2 BR1 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 1H6 2H6 3H6 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 1HM 2HM 3HM CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM END HET MFU 26 HETNAM MFU ALPHA-L-METHYL-FUCOSE FORMUL MFU C7 H14 O5 RESIDUE MG 1 CONECT MG 0 END HET MG 1 HETNAM MG MAGNESIUM ION FORMUL MG MG1 2+ 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O5' 2 C5' 'HO5 CONECT C5' 4 O5' C4' 1H5' 2H5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 O4' C2' H1' CONECT CN7 4 N7 1H7 2H7 3H7 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 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 'HO5 1 O5' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT 1H7 1 CN7 CONECT 2H7 1 CN7 CONECT 3H7 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 1H1 2H1 3H1 CONECT C2 4 C1 1H2 2H2 C3 CONECT C3 4 C2 1H3 2H3 C4 CONECT C4 4 C3 1H4 2H4 C5 CONECT C5 4 C4 1H5 2H5 C6 CONECT C6 4 C5 1H6 2H6 C7 CONECT C7 4 C6 1H7 2H7 C8 CONECT C8 3 C7 N O8 CONECT O8 1 C8 CONECT N 3 C8 C15 C9 CONECT C9 4 N C10 1H9 2H9 CONECT C10 4 C9 O10 H10 C11 CONECT O10 2 C10 HO10 CONECT C11 4 C10 H11 O11 C12 CONECT O11 2 C11 HO11 CONECT C12 4 C11 H12 O12 C13 CONECT O12 2 C12 HO12 CONECT C13 4 C12 H13 O13 C14 CONECT O13 2 C13 HO13 CONECT C14 4 C13 1H14 2H14 O14 CONECT O14 2 C14 HO14 CONECT C15 4 N 1H15 2H15 3H15 CONECT HO10 1 O10 CONECT H10 1 C10 CONECT HO11 1 O11 CONECT H11 1 C11 CONECT HO12 1 O12 CONECT H12 1 C12 CONECT HO13 1 O13 CONECT H13 1 C13 CONECT HO14 1 O14 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H9 1 C9 CONECT 2H9 1 C9 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 1H6 2H6 CONECT C7 4 O1 1H7 2H7 3H7 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 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 1H1 2H1 CONECT N2 2 C3 1H2 CONECT C3 3 N1 N2 N4 CONECT N4 3 C3 N5 1H4 CONECT N5 2 N4 C6 CONECT C6 3 N5 C7 1H6 CONECT C7 3 C6 C8 N9 CONECT C8 4 C7 1H8 2H8 3H8 CONECT N9 2 C7 N10 CONECT N10 3 N9 C11 1H10 CONECT C11 3 N10 N12 N13 CONECT N12 2 C11 1H12 CONECT N13 3 C11 1H13 2H13 CONECT 1H13 1 N13 CONECT 2H13 1 N13 CONECT 1H12 1 N12 CONECT 1H10 1 N10 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H6 1 C6 CONECT 1H4 1 N4 CONECT 1H2 1 N2 CONECT 1H1 1 N1 CONECT 2H1 1 N1 END HET MGB 25 HETNAM MGB METHYLGLYOXAL BIS-(GUANYLHYDRAZONE) FORMUL MGB C5 H12 N8 RESIDUE MGC 33 CONECT O6 2 HO6 C6 CONECT C6 4 O6 1H6 2H6 C5 CONECT C5 4 C6 H5 O5 C4 CONECT O5 2 C5 C1 CONECT C1 4 O5 H1 O1 C2 CONECT O1 2 C1 CM CONECT CM 4 O1 1HM 2HM 3HM CONECT C2 4 C1 H2 N2 C3 CONECT N2 3 C2 HN2 C7 CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 1H8 2H8 3H8 CONECT C3 4 C2 H3 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 H4 O4 CONECT O4 2 C4 HO4 CONECT HO6 1 O6 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM CONECT H2 1 C2 CONECT HN2 1 N2 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 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 O5' O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB 2HOB 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 2HOA CONECT O5' 2 PB C5' CONECT C5' 4 O5' C4' 1H5' 2H5' 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C10 4 O3A C11 1H10 2H10 CONECT C11 4 C10 C12 O11 H11 CONECT O11 2 C11 C23 CONECT C12 3 C11 C13 S12 CONECT S12 2 C12 H12 CONECT C13 3 C12 C14 S13 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 N18 O17 CONECT O17 1 C17 CONECT N18 3 C17 C19 H18 CONECT C19 3 N18 N19 N20 CONECT N19 3 C19 1H19 2H19 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 2HOB 1 O2B CONECT 2HOA 1 O2A 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 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1H10 1 C10 CONECT 2H10 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 1H19 1 N19 CONECT 2H19 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- HETNAM 2 MGD OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE HETNAM 3 MGD DINUCLEOTIDE FORMUL MGD C20 H26 N10 O13 P2 S2 RESIDUE MGE 120 CONECT C1A 3 O1G O1A C2A CONECT C2A 4 C1A C3A 1H2A 2H2A CONECT C3A 4 C2A C4A 1H3A 2H3A CONECT C4A 4 C3A C5A 1H4A 2H4A CONECT C5A 4 C4A C6A 1H5A 2H5A CONECT C6A 4 C5A C7A 1H6A 2H6A CONECT C7A 4 C6A C8A 1H7A 2H7A CONECT C8A 4 C7A C9A 1H8A 2H8A CONECT C9A 4 C8A C10A 1H9A 2H9A CONECT C10A 4 C9A C11A CONECT C11A 4C10A C12A CONECT C12A 4C11A C13A CONECT C13A 4C12A CONECT O1A 1 C1A CONECT C1B 3 C2B O1B O2G CONECT C2B 4 C1B C3B 1H2B 2H2B CONECT C3B 4 C2B C4B 1H3B 2H3B CONECT C4B 4 C3B C5B 1H4B 2H4B CONECT C5B 4 C4B C6B 1H5B 2H5B CONECT C6B 4 C5B C7B 1H6B 2H6B CONECT C7B 4 C6B C8B 1H7B 2H7B CONECT C8B 4 C7B C9B 1H8B 2H8B CONECT C9B 4 C8B C10B 1H9B 2H9B CONECT C10B 4 C9B C11B CONECT C11B 4C10B C12B CONECT C12B 4C11B C13B CONECT C13B 4C12B C14B CONECT C14B 4C13B C15B CONECT C15B 4C14B C16B CONECT C16B 4C15B CONECT O1B 1 C1B CONECT O1G 2 C1A C1G CONECT C1G 4 O1G C2G 1H1G 2H1G CONECT C2G 4 C1G O2G C3G H2G CONECT O2G 2 C1B C2G CONECT C3G 4 C2G O3G 1H3G 2H3G CONECT O3G 2 C3G C1D CONECT C1D 4 O3G O6D C2D H1D CONECT C2D 4 C1D C3D O2D H2D CONECT O2D 2 C2D H4 CONECT C3D 4 C2D C4D O3D H3D CONECT O3D 2 C3D H3 CONECT C4D 4 C3D C5D O4D H4D CONECT O4D 2 C4D H2 CONECT C5D 4 C4D O6D C6D H5D CONECT O5D 2 C6D H1 CONECT C6D 4 C5D O5D 1H6D 2H6D CONECT O6D 2 C1D C5D CONECT 1C16B CONECT 1C16B CONECT 1C16B CONECT 1C15B CONECT 1C15B CONECT 1C14B CONECT 1C14B CONECT 1C13B CONECT 1C13B CONECT 1C12B CONECT 1C12B CONECT 1C11B CONECT 1C11B CONECT 1C10B CONECT 1C10B CONECT 1H9B 1 C9B CONECT 2H9B 1 C9B CONECT 1H8B 1 C8B CONECT 2H8B 1 C8B CONECT 1H7B 1 C7B CONECT 2H7B 1 C7B CONECT 1H6B 1 C6B CONECT 2H6B 1 C6B CONECT 1H5B 1 C5B CONECT 2H5B 1 C5B CONECT 1H4B 1 C4B CONECT 2H4B 1 C4B CONECT 1H3B 1 C3B CONECT 2H3B 1 C3B CONECT 1H2B 1 C2B CONECT 2H2B 1 C2B CONECT H2G 1 C2G CONECT 1H1G 1 C1G CONECT 2H1G 1 C1G CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 1H3A 1 C3A CONECT 2H3A 1 C3A CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 1H6A 1 C6A CONECT 2H6A 1 C6A CONECT 1H7A 1 C7A CONECT 2H7A 1 C7A CONECT 1H8A 1 C8A CONECT 2H8A 1 C8A CONECT 1H9A 1 C9A CONECT 2H9A 1 C9A CONECT 1C10A CONECT 1C10A CONECT 1C11A CONECT 1C11A CONECT 1C12A CONECT 1C12A CONECT 1C13A CONECT 1C13A CONECT 1C13A CONECT 1H3G 1 C3G CONECT 2H3G 1 C3G CONECT H1D 1 C1D CONECT H5D 1 C5D CONECT 1H6D 1 C6D CONECT 2H6D 1 C6D CONECT H1 1 O5D CONECT H4D 1 C4D CONECT H2 1 O4D CONECT H3D 1 C3D CONECT H3 1 O3D CONECT H2D 1 C2D CONECT H4 1 O2D END HET MGE 120 HETSYN MGE MONOGALACTOSYL-DIACYLGLYCEROL HETNAM MGE (1S)-2-(ALPHA-L-ALLOPYRANOSYLOXY)-1-[(TRIDECANOYLOXY) HETNAM 2 MGE METHYL]ETHYL PALMITATE FORMUL MGE C38 H72 O10 RESIDUE MGF 4 CONECT F1 1MG CONECT MG 3 F1 F2 F3 CONECT F2 1MG CONECT F3 1MG END HET MGF 4 HETNAM MGF TRIFLUOROMAGNESATE FORMUL MGF F3 MG1 1- RESIDUE MGG 35 CONECT N 3 CA H C3 CONECT CA 4 N C CB HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG NE 1HD 2HD CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ 1HH1 2HH1 CONECT NH2 3 CZ 1HH2 2HH2 CONECT C3 3 N O3 C2 CONECT O3 1 C3 CONECT C2 4 C3 1H2 2H2 C1 CONECT C1 3 C2 O12 O1 CONECT O12 1 C1 CONECT O1 2 C1 1H CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT HNE 1 NE CONECT 1HH1 1 NH1 CONECT 2HH1 1 NH1 CONECT 1HH2 1 NH2 CONECT 2HH2 1 NH2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H 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 1H6 2H6 CONECT C7 4 O1 1H7 2H7 3H7 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 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 1H20 2H20 3H20 CONECT C19 4 C18 1H19 2H19 3H19 CONECT C18 3 C20 C19 C17 CONECT C17 3 C18 C16 H17 CONECT C16 4 C17 C15 1H16 2H16 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C13 3 C14 C15 C12 CONECT C15 4 C16 C13 1H15 2H15 CONECT C12 3 C13 C11 H12 CONECT C11 4 C12 C9 1H11 2H11 CONECT C9 4 C11 C8 1HC9 2HC9 CONECT C8 3 C9 C10 C7 CONECT C10 4 C8 1H10 2H10 3H10 CONECT C7 3 C8 C6 HC7 CONECT C6 4 C7 C5 1HC6 2HC6 CONECT C5 4 C6 N3 1HC5 2HC5 CONECT N3 3 C5 C4 C2 CONECT C4 4 N3 1HC4 2HC4 3HC4 CONECT C2 4 N3 C1 1HC2 2HC2 CONECT C1 4 C2 O1 1HC1 2HC1 CONECT O1 2 C1 PA CONECT PA 4 O1 O1A O3A O2A CONECT O1A 2 PA OH1A CONECT O3A 2 PA PB CONECT O2A 1 PA CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB OH1B CONECT O2B 2 PB OH2B CONECT O3B 1 PB CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT HC7 1 C7 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 3HC4 1 C4 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT OH1A 1 O1A CONECT OH1B 1 O1B CONECT OH2B 1 O2B END HET MGM 66 HETSYN MGM 3-AZAGERANYLGERANYL DIPHOSPHATE HETNAM MGM 2-[METHYL-(5-GERANYL-4-METHYL-PENT-3-ENYL)-AMINO]- HETNAM 2 MGM ETHYL-DIPHOSPHATE FORMUL MGM C19 H37 N1 O7 P2 RESIDUE MGN 23 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB1 CB2 C CONECT CB1 4 CA CG 1HB1 2HB1 CONECT CB2 4 CA 1HB2 2HB2 3HB2 CONECT CG 4 CB1 CD 1HG 2HG CONECT CD 3 CG OE1 NE2 CONECT OE1 1 CD CONECT NE2 3 CD 1HN2 2HN2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 3HB2 1 CB2 CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HN2 1 NE2 CONECT 2HN2 1 NE2 CONECT HXT 1 OXT END HET MGN 23 HETNAM MGN 2-METHYL-GLUTAMINE FORMUL MGN C6 H12 N2 O3 RESIDUE MGP 52 CONECT PA 4 O1A O2A O3A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA 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 2HOB CONECT O3B 2 PB PC CONECT PC 4 O3B O1C O2C O3C CONECT O1C 1 PC CONECT O2C 2 PC 2HOC CONECT O3C 2 PC 3HOC CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HC7 2HC7 3HC7 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOC 1 O2C CONECT 3HOC 1 O3C CONECT 2HOB 1 O2B CONECT 2HOA 1 O2A CONECT 1H5* 1 C5* CONECT 2H5* 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 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1HC7 1 CM7 CONECT 2HC7 1 CM7 CONECT 3HC7 1 CM7 END HET MGP 52 HETNAM MGP 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE FORMUL MGP C11 H19 N5 O14 P3 1+ RESIDUE MGR 50 CONECT C1 3 C2 C8 C14 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 1H3 CONECT C4 3 C3 C5 1H4 CONECT C5 3 C4 C6 1H5 CONECT C6 3 C5 C7 1H6 CONECT C7 3 C2 C6 1H7 CONECT C8 3 C1 C9 C13 CONECT C9 3 C8 C10 1H9 CONECT C10 3 C9 C11 1H10 CONECT C11 3 C10 C12 N2 CONECT C12 3 C11 C13 1H12 CONECT C13 3 C8 C12 1H13 CONECT C14 3 C1 C15 C19 CONECT C15 3 C14 C16 1H15 CONECT C16 3 C15 C17 1H16 CONECT C17 3 C16 C18 N3 CONECT C18 3 C17 C19 1H18 CONECT C19 3 C14 C18 1H19 CONECT C22 4 N2 1H22 2H22 3H22 CONECT C23 4 N2 1H23 2H23 3H23 CONECT C24 4 N3 1H24 2H24 3H24 CONECT C25 4 N3 1H25 2H25 3H25 CONECT N2 3 C11 C22 C23 CONECT N3 3 C17 C24 C25 CONECT 1H5 1 C5 CONECT 1H6 1 C6 CONECT 1H7 1 C7 CONECT 1H3 1 C3 CONECT 1H4 1 C4 CONECT 1H9 1 C9 CONECT 1H10 1 C10 CONECT 1H13 1 C13 CONECT 1H12 1 C12 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H19 1 C19 CONECT 1H18 1 C18 CONECT 1H15 1 C15 CONECT 1H16 1 C16 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 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 1HC7 2HC7 3HC7 CONECT C2 4 C1 O2 C3 HC2 CONECT O2 2 C2 C8 CONECT C8 4 O2 1HC8 2HC8 3HC8 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 1HC6 2HC6 3HC6 CONECT C12 4 O12 C11 1H12 2H12 CONECT O12 2 C12 HO12 CONECT C11 4 C12 C10 1H11 2H11 CONECT C10 4 C9 C11 O10 HC10 CONECT O10 2 C10 HO10 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 3HC7 1 C7 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 3HC8 1 C8 CONECT HC2 1 C2 CONECT HC1 1 C1 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC5 1 C5 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 3HC6 1 C6 CONECT HC4 1 C4 CONECT HN4 1 N4 CONECT HC10 1 C10 CONECT HO10 1 O10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT HO12 1 O12 END HET MGS 43 HETNAM MGS 1,2-O-DIMETHYL-4-[2,4-DIHYDROXY-BUTYRAMIDO]-4,6- HETNAM 2 MGS DIDEOXY-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 2HOG CONECT O3G 2 PG 3HOG CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1H8 2H8 CONECT N7 3 C8 C5 CM7 CONECT CM7 4 N7 1HM7 2HM7 3HM7 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOG 1 O2G CONECT 3HOG 1 O3G CONECT 2HOB 1 O2B CONECT 2HOA 1 O2A CONECT 1H5* 1 C5* CONECT 2H5* 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 1HM7 1 CM7 CONECT 2HM7 1 CM7 CONECT 3HM7 1 CM7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 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 1HC8 2HC8 3HC8 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 1HC6 2HC6 3HC6 CONECT C12 4 O12 C11 1H12 2H12 CONECT O12 2 C12 HO12 CONECT C11 4 C12 C10 1H11 2H11 CONECT C10 4 C9 C11 O10 HC10 CONECT O10 2 C10 HO10 CONECT C21 4 O21 C22 O25 HC21 CONECT O1 2 C1 C22 CONECT C27 4 O21 1H27 2H27 3H27 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 1H26 2H26 3H26 CONECT C32 4 O32 C31 1H32 2H32 CONECT O32 2 C32 HO32 CONECT C31 4 C32 C30 1H31 2H31 CONECT C30 4 C29 C31 O30 HC30 CONECT O30 2 C30 HO30 CONECT HO12 1 O12 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT HO10 1 O10 CONECT HC10 1 C10 CONECT HN4 1 N4 CONECT HC4 1 C4 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 3HC6 1 C6 CONECT HC5 1 C5 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 3HC8 1 C8 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT HC21 1 C21 CONECT HC25 1 C25 CONECT HC22 1 C22 CONECT HC23 1 C23 CONECT HO23 1 O23 CONECT HC24 1 C24 CONECT HN24 1 N24 CONECT HC30 1 C30 CONECT HO30 1 O30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT HO32 1 O32 END HET MGU 77 HETNAM MGU 2-O-[2-O-METHYL-4-[2,4-DIHYDROXY-BUTYRAMIDO]-4,6- HETNAM 2 MGU DIDEOXY-]-ALPHA-D-MANNOPYRANOSYL-[1-O-METHYL-4-[2,4- HETNAM 3 MGU DIHYDROXY-BUTYRAMIDO]-4,6-DIDEOXY]-ALPHA-D- HETNAM 4 MGU MANNOPYRANOSE FORMUL MGU C22 H40 N2 O13 RESIDUE MGX 12 CONECT CD 4 NE 1HD 2HD 3HD CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ 1HH1 2HH1 CONECT NH2 2 CZ HNH2 CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 3HD 1 CD CONECT HNE 1 NE CONECT 1HH1 1 NH1 CONECT 2HH1 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 1HA 2HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CN 4 N 1HN 2HN 3HN CONECT HN 1 N CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT HXT 1 OXT CONECT 1HN 1 CN CONECT 2HN 1 CN CONECT 3HN 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 2MN H2 CONECT H2 1 O1 END HET MH2 3 HETSYN MH2 [MN(OH)]+ HETNAM MH2 MANGANESE ION, 1 HYDROXYL COORDINATED FORMUL MH2 H1 O1 MN1 2+ RESIDUE MH3 3 CONECT MN 1 O1 CONECT O1 2MN H2 CONECT H2 1 O1 END HET MH3 3 HETSYN MH3 [MN(OH)]2+ HETNAM MH3 MANGANESE ION, 1 HYDROXYL COORDINATED FORMUL MH3 H1 O1 MN1 3+ RESIDUE MHA 23 CONECT N1 3 C1 C3 C5 CONECT C1 4 N1 C2 1HC1 2HC1 CONECT C2 3 C1 O1 O2 CONECT O1 2 C2 HO1 CONECT O2 1 C2 CONECT C3 4 N1 C4 1HC3 2HC3 CONECT C4 3 C3 O3 O4 CONECT O3 2 C4 HO3 CONECT O4 1 C4 CONECT C5 4 N1 C6 1HC5 2HC5 CONECT C6 3 C5 O5 N2 CONECT O5 1 C6 CONECT N2 3 C6 1HN2 2HN2 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT HO1 1 O1 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT HO3 1 O3 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 1HN2 1 N2 CONECT 2HN2 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' 1HM3 2HM3 3HM3 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 1HM3 1 CM3 CONECT 2HM3 1 CM3 CONECT 3HM3 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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 3 C3 O5 N6 CONECT O5 1 C4 CONECT N6 3 C4 C7 C11 CONECT C7 4 N6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 N12 CONECT C11 4 N6 C10 1H11 2H11 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H12 1 N12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 END HET MHC 34 HETNAM MHC 3-MERCAPTO-1-(1,3,4,9-TETRAHYDRO-B-CARBOLIN-2-YL)- HETNAM 2 MHC PROPAN-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 1HN2 2HN2 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 1H7 2H7 CONECT N8 3 C7 C8A H8 CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 1H9 2H9 CONECT N10 3 C9 C15 C11 CONECT C11 4 N5 N10 1H11 2H11 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 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD 2HOE CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT HN1 1 N1 CONECT 1HN2 1 NA2 CONECT 2HN2 1 NA2 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 N8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 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 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 2HOE 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 HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD1 CD2 OD3 CONECT CD1 4 CG 1HD1 2HD1 3HD1 CONECT CD2 4 CG 1HD2 2HD2 3HD2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CN 4 N 1HN 2HN 3HN CONECT OD3 2 CG HO3 CONECT HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 1 CD2 CONECT HXT 1 OXT CONECT 1HN 1 CN CONECT 2HN 1 CN CONECT 3HN 1 CN CONECT HO3 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 N A N B N C N D CONECT N A 3FE C1A C4A CONECT N B 3FE C1B C4B CONECT N C 3FE C1C C4C CONECT N D 3FE C4D C1D CONECT C1A 3 N A CHA C2A CONECT CHA 3 C1A C4D HHA CONECT C4D 3 N D CHA C3D CONECT C1B 3 N B CHB C2B CONECT CHB 3 C1B C4A HHB CONECT C4A 3 N A CHB C3A CONECT C1C 3 N C CHC C2C CONECT CHC 3 C1C C4B HHC CONECT C4B 3 N B CHC C3B CONECT C1D 3 N D CHD C2D CONECT CHD 3 C1D C4C HHD CONECT C4C 3 N C CHD C3C CONECT C2A 3 C1A CAA C3A CONECT CAA 4 C2A CBA HAA 2HAA CONECT C3A 3 C4A C2A CMA CONECT CMA 4 C3A HMA 2HMA 3HMA CONECT CBA 4 CAA CGA HBA 2HBA CONECT CGA 3 CBA O1A O2A CONECT O1A 2 CGA AHO1 CONECT O2A 1 CGA CONECT C2B 3 C1B CMB C3B CONECT CMB 4 C2B HMB 2HMB 3HMB CONECT C3B 3 C4B C2B CAB CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB 2HBB CONECT C2C 3 C1C CMC C3C CONECT CMC 4 C2C HMC 2HMC 3HMC CONECT C3C 3 C4C C2C CAC CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC 2HBC CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D HMD 2HMD 3HMD CONECT C3D 3 C4D C2D CAD CONECT CAD 4 C3D CBD HAD 2HAD CONECT CBD 4 CAD CGD HBD 2HBD CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD DHO2 CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HAA 1 CAA CONECT 2HAA 1 CAA CONECT HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT HBA 1 CBA CONECT 2HBA 1 CBA CONECT AHO1 1 O1A CONECT HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT HAB 1 CAB CONECT HBB 1 CBB CONECT 2HBB 1 CBB CONECT HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT HAC 1 CAC CONECT HBC 1 CBC CONECT 2HBC 1 CBC CONECT HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT HAD 1 CAD CONECT 2HAD 1 CAD CONECT HBD 1 CBD CONECT 2HBD 1 CBD CONECT DHO2 1 O2D END HET MHM 75 HETSYN MHM MESOHEME HETNAM MHM [7,12-DIETHYL-3,8,13,17-TETRAMETHYL-21H,23H-PORPHINE- HETNAM 2 MHM 2,18-DIPORPANOTO-(2)-N21,N22,N23,N24,]IRON FORMUL MHM C34 H32 N4 O4 FE1 RESIDUE MHN 27 CONECT O1 2 HO1 C8 CONECT C8 4 O1 1H8 2H8 C7 CONECT C7 4 C8 1H7 2H7 C6 CONECT C6 4 C7 1H6 2H6 C5 CONECT C5 4 C6 1H5 2H5 C4 CONECT C4 4 C5 1H4 2H4 C2 CONECT C2 4 C4 H2 C1 C3 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C3 4 C2 1H3 2H3 3H3 CONECT HO1 1 O1 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 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 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB SD 1HG 2HG CONECT SD 3 CG CE OD1 CONECT CE 4 SD 1HE 2HE 3HE CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT OD1 1 SD CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 3HE 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 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB 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 1HM 2HM 3HM CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 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 1HN 2HN CONECT NA 3 N CB 1HNA CONECT CB 4 NA CC 1HB 2HB CONECT CC 4 CB CG 1HCC 2HCC CONECT CG 4 CC ND 1HG 2HG CONECT ND 3 CG CE C5* CONECT CE 4 ND 1HE 2HE 3HE CONECT C5* 4 ND C4* 1H5* 2H5* 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 1HN6 2HN6 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 H8 1 C8 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 3HE 1 CE CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HCC 1 CC CONECT 2HCC 1 CC CONECT 1HNA 1 NA 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 C16 C5 C2 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 1H12 2H12 3H12 CONECT C13 3 C2 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C17 C16 CONECT C16 3 C1 C15 H16 CONECT C17 3 C15 N19 N18 CONECT N18 2 C17 HN18 CONECT N19 3 C17 1H19 2H19 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 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HN18 1 N18 CONECT 1H19 1 N19 CONECT 2H19 1 N19 END HET MI2 34 HETNAM MI2 2-(2-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE FORMUL MI2 C16 H15 N3 RESIDUE MIA 56 CONECT O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H3T CONECT C2* 4 C3* C1* O2* H2* CONECT O2* 2 C2* 2HO* CONECT C1* 4 O4* C2* N9 H1* CONECT N9 3 C1* C4 C8 CONECT C8 3 N9 H8 N7 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C6 3 C5 N1 N6 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 1H11 2H11 3H11 CONECT C12 4 N6 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 C16 H14 CONECT C15 4 C14 1H15 2H15 3H15 CONECT C16 4 C14 1H16 2H16 3H16 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT HN6 1 N6 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 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 CA CM CONECT CM 4 CO HM1 HM2 HM3 CONECT CA 3 CO CB HA CONECT CB 3 CA CG HB CONECT CG 3 CB CD2 CD1 CONECT CD1 3 CG HD1 NE1 CONECT CD2 3 CG CE3 CE2 CONECT NE1 3 CD1 CE2 CN1 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 HH2 1 CH2 CONECT HZ3 1 CZ3 CONECT HE3 1 CE3 CONECT HB 1 CB CONECT HA 1 CA CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HD1 1 CD1 CONECT HZ2 1 CZ2 CONECT HN1 1 CN1 CONECT HN2 1 CN1 CONECT HN3 1 CN1 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 C3 CM2 O7 CONECT CM2 4 C2 1HM2 2HM2 3HM2 CONECT O7 2 C2 HO7 CONECT C3 4 C2 C6 C4 H3 CONECT C4 4 C3 C5 1H4 2H4 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 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT HO7 1 O7 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 N1 C5 1H6 2H6 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 1H11 2H11 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 1H19 2H19 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 H25 C30 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 1H37 2H37 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H8 1 C8 CONECT HN7 1 N7 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 N18 CONECT 1H19 1 C19 CONECT 2H19 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 1H37 1 N37 CONECT 2H37 1 N37 END HET MID 68 HETNAM MID N==ALPHA==(2-NAPHTHYL-SULFONYL-GLYCYL)-PARA- HETNAM 2 MID AMIDINOPHENYL-ALANYL-PIPERIDINE FORMUL MID C27 H31 N5 O4 S1 RESIDUE MIK 35 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 1HBC 2HBC CONECT CG 4 CB CD 1HGC 2HGC CONECT CD 4 CG CE 1HDC 2HDC CONECT CE 4 CD NZ 1HEC 2HEC CONECT NZ 2 CE CI1 CONECT CI1 3 NZ CI2 NI1 CONECT CI2 3 CI1 CI3 CI6 CONECT NI1 2 CI1 HI1 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 1HBC 1 CB CONECT 2HBC 1 CB CONECT 1HGC 1 CG CONECT 2HGC 1 CG CONECT 1HDC 1 CD CONECT 2HDC 1 CD CONECT 1HEC 1 CE CONECT 2HEC 1 CE CONECT HI1 1 NI1 CONECT HI3 1 CI3 CONECT HI6 1 CI6 CONECT HI4 1 CI4 CONECT HI5 1 CI5 CONECT HXT 1 OXT END HET MIK 35 HETNAM MIK METHYL ISONICOTINIMIDATE LYSINE FORMUL MIK C12 H17 N4 O2 RESIDUE MIL 25 CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 C2A N3 CONECT C4 3 C5 N3 O4 CONECT C5 3 C4 C6 C5A CONECT C6 3 C1 C5 H6 CONECT C2A 4 C2 1H2A 2H2A 3H2A 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 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 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 1HIB 2HIB 3HIB 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 1H9B 2H9B CONECT C8B 4 C9B C7B 1H8B 2H8B CONECT C7B 4 C8B C6B 1H7B 2H7B CONECT C6B 4 C7B C3B 1H6B 2H6B 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 1HAB 2HAB 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 1HBS 2HBS CONECT OGS 2 CBS SHOG 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 1HBK 2HBK CONECT CGK 4 CBK CDK 1HGK 2HGK CONECT CDK 4 CGK CEK 1HDK 2HDK CONECT CEK 4 CDK NZK 1HEK 2HEK CONECT NZK 3 CEK 1HNZ 2HNZ CONECT NY 3 CK CAY HNY CONECT CAY 4 NY CBY 1HAY 2HAY CONECT CBY 4 CAY CGY 1HBY 2HBY CONECT CGY 4 CBY CKY CDY HGY CONECT CKY 4 CGY CHY 1HKY 2HKY CONECT CHY 4 CKY CZY 1HHY 2HHY CONECT CZY 4 CHY CEY 1HZY 2HZY CONECT CEY 4 CZY CDY 1HEY 2HEY CONECT CDY 4 CGY CEY 1HDY 2HDY CONECT H2B 1 C2B CONECT H1B 1 C1B CONECT H5B 1 C5B CONECT H4B 1 C4B CONECT 1HIB 1 CIB CONECT 2HIB 1 CIB CONECT 3HIB 1 CIB CONECT HEB 1 CEB CONECT HDB 1 CDB CONECT 1H9B 1 C9B CONECT 2H9B 1 C9B CONECT 1H8B 1 C8B CONECT 2H8B 1 C8B CONECT 1H7B 1 C7B CONECT 2H7B 1 C7B CONECT 1H6B 1 C6B CONECT 2H6B 1 C6B CONECT 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT HNS 1 NS CONECT HAS 1 CAS CONECT 1HBS 1 CBS CONECT 2HBS 1 CBS CONECT SHOG 1 OGS CONECT HNK 1 NK CONECT HAK 1 CAK CONECT 1HBK 1 CBK CONECT 2HBK 1 CBK CONECT 1HGK 1 CGK CONECT 2HGK 1 CGK CONECT 1HDK 1 CDK CONECT 2HDK 1 CDK CONECT 1HEK 1 CEK CONECT 2HEK 1 CEK CONECT 1HNZ 1 NZK CONECT 2HNZ 1 NZK CONECT HNY 1 NY CONECT 1HAY 1 CAY CONECT 2HAY 1 CAY CONECT 1HBY 1 CBY CONECT 2HBY 1 CBY CONECT HGY 1 CGY CONECT 1HKY 1 CKY CONECT 2HKY 1 CKY CONECT 1HHY 1 CHY CONECT 2HHY 1 CHY CONECT 1HZY 1 CZY CONECT 2HZY 1 CZY CONECT 1HEY 1 CEY CONECT 2HEY 1 CEY CONECT 1HDY 1 CDY CONECT 2HDY 1 CDY END HET MIM 95 HETNAM MIM [CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL-BUTYL] HETNAM 2 MIM PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE FORMUL MIM C33 H52 N6 O4 RESIDUE MIN 62 CONECT N1 3 C1 1HN1 2HN1 CONECT C1 4 N1 C2 C6 H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 C7 H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C1 C5 1H6 2H6 CONECT C7 4 C4 N7 1H7 2H7 CONECT N7 3 C7 C8 HN7 CONECT C8 3 N7 C9 O8 CONECT O8 1 C8 CONECT C9 4 C8 C10 N9 H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 N9 1H12 2H12 CONECT N9 3 C9 C12 C13 CONECT C13 3 N9 C15 O13 CONECT O13 1 C13 CONECT C14 4 N13 1H14 2H14 3H14 CONECT N13 3 C14 C15 HN3 CONECT C15 4 C13 N13 C16 H15 CONECT C16 4 C15 C17 1H16 2H16 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 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT HN7 1 N7 CONECT H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT HN3 1 N13 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 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 15 CONECT P 3 OA1 O3 O2B CONECT OA1 2 P HOA CONECT O3 1 P CONECT O2B 2 P C2B CONECT C2B 4 O2B H2B C1B C3B CONECT C1B 4 C2B 1H1B 2H1B 3H1B CONECT C3B 4 C2B 1H3B 2H3B 3H3B CONECT HOA 1 OA1 CONECT H2B 1 C2B CONECT 1H1B 1 C1B CONECT 2H1B 1 C1B CONECT 3H1B 1 C1B CONECT 1H3B 1 C3B CONECT 2H3B 1 C3B CONECT 3H3B 1 C3B END HET MIP 15 HETNAM MIP MONOISOPROPYL ESTER PHOSPHONIC ACID GROUP FORMUL MIP C3 H8 O3 P1 RESIDUE MIS 28 CONECT N 3 CA 1HN 2HN CONECT CA 4 N C CB HA CONECT CB 4 CA OG 1HB 2HB CONECT OG 2 CB P CONECT P 4 OG O1P O2P O3P CONECT O1P 2 P 1HOP CONECT O2P 1 P CONECT O3P 2 P C1 CONECT C1 4 O3P C2 C3 H1 CONECT C2 4 C1 1H2 2H2 3H2 CONECT C3 4 C1 1H3 2H3 3H3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HOP 1 O1P CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 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 1H6 2H6 CONECT C7 4 C6 C8 C23 H7 CONECT C8 4 C7 N9 1H8 2H8 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 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 N19 1H18 2H18 CONECT N19 3 C18 C20 9HN1 CONECT C20 3 N19 N21 N22 CONECT N21 2 C20 HN1 CONECT N22 3 C20 1HN2 2HN2 CONECT C23 4 C7 1H23 2H23 3H23 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 1H28 2H28 CONECT C29 4 C28 C30 C35 H29 CONECT C30 4 C29 C31 1H30 2H30 CONECT C31 4 N26 C30 1H31 2H31 CONECT C32 3 C27 O33 O34 CONECT O33 1 C32 CONECT O34 2 C32 HO3 CONECT C35 4 C29 1H35 2H35 3H35 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT HN9 1 N9 CONECT HN2 1 N12 CONECT H13 1 C13 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 9HN1 1 N19 CONECT HN1 1 N21 CONECT 1HN2 1 N22 CONECT 2HN2 1 N22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT HO3 1 O34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 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 1H27 2H27 CONECT C28 4 C27 N29 1H28 2H28 CONECT N29 3 C28 C30 C32 CONECT C30 4 N29 C31 1H30 2H30 CONECT C31 4 N26 C30 1H31 2H31 CONECT C32 4 N29 C33 1H32 2H32 CONECT C16 4 C13 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 N19 1H18 2H18 CONECT N19 2 C18 C20 CONECT C20 3 N19 N21 N22 CONECT N21 3 C20 1H21 2H21 CONECT N22 3 C20 1H22 2H22 CONECT C33 4 C32 C8 1H33 2H33 CONECT C8 4 C33 N9 1H8C 2H8C CONECT N9 3 C8 1H9N 2H9N CONECT H2 1 C2 CONECT H10 1 C10 CONECT H12 1 N12 CONECT H13 1 C13 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H21 1 N21 CONECT 2H21 1 N21 CONECT 1H22 1 N22 CONECT 2H22 1 N22 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 1H9N 1 N9 CONECT 2H9N 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}- HETNAM 2 MIU 4-[(DIAMINOMETHYLENE)AMINO]BUTYL}-3-(TRIFLUOROMETHYL) HETNAM 3 MIU BENZENESULFONAMIDE FORMUL MIU C20 H32 N7 O3 F3 S1 RESIDUE MIX 60 CONECT OAC 2 CAK HAC CONECT CAK 4 OAC CAM 1HAK 2HAK CONECT CAM 4 CAK NAS 1HAM 2HAM CONECT NAS 3 CAM CAO HAS CONECT CAO 4 NAS CAQ 1HAO 2HAO CONECT CAQ 4 CAO NAU 1HAQ 2HAQ 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 CBC OAA CONECT OAA 1 CBA CONECT CBC 3 CBA CAW CBD CONECT CAW 3 CBC CAG OAE CONECT OAE 2 CAW HAE CONECT CAG 3 CAW CAH HAG CONECT CAH 3 CAG CAX HAH CONECT CAX 3 CAH CBD OAF CONECT OAF 2 CAX HAF CONECT CBD 3 CBC CAX CBB CONECT CBB 3 CBD CBF OAB 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 1HAR 2HAR CONECT CAP 4 CAR NAT 1HAP 2HAP CONECT NAT 3 CAP CAN HAT CONECT CAN 4 NAT CAL 1HAN 2HAN CONECT CAL 4 CAN OAD 1HAL 2HAL CONECT OAD 2 CAL HAD CONECT HAC 1 OAC CONECT 1HAK 1 CAK CONECT 2HAK 1 CAK CONECT 1HAM 1 CAM CONECT 2HAM 1 CAM CONECT HAS 1 NAS CONECT 1HAO 1 CAO CONECT 2HAO 1 CAO CONECT 1HAQ 1 CAQ CONECT 2HAQ 1 CAQ CONECT HAU 1 NAU CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAV 1 NAV CONECT 1HAR 1 CAR CONECT 2HAR 1 CAR CONECT 1HAP 1 CAP CONECT 2HAP 1 CAP CONECT HAT 1 NAT CONECT 1HAN 1 CAN CONECT 2HAN 1 CAN CONECT 1HAL 1 CAL CONECT 2HAL 1 CAL CONECT HAD 1 OAD CONECT HAF 1 OAF CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAE 1 OAE END HET MIX 60 HETSYN MIX MITOXANTRONE, 1,4-DIHYDROXY-5,8-BIS({2-[(2- HETSYN 2 MIX HYDROXYETHYL)AMINO]ETHYL}AMINO)ANTHRA-9,10-QUINONE HETNAM MIX 1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL} HETNAM 2 MIX AMINO)-9,10-ANTHRACENEDIONE FORMUL MIX C22 H28 N4 O6 RESIDUE MIY 60 CONECT O8 1 C21 CONECT C21 3 O8 C2 N2 CONECT N2 3 C21 1HN2 2HN2 CONECT C2 3 C21 C1 C3 CONECT C1 3 C2 C18 O1 CONECT O1 1 C1 CONECT C3 3 C2 O2 C4 CONECT O2 2 C3 HO2 CONECT C4 4 C3 H4 N1 C5 CONECT N1 3 C4 C20 C19 CONECT C20 4 N1 1H20 2H20 3H20 CONECT C19 4 N1 1H19 2H19 3H19 CONECT C5 4 C4 C18 H5 C6 CONECT C18 4 C1 C5 C17 O7 CONECT O7 2 C18 HO7 CONECT C17 3 C18 C16 O6 CONECT O6 2 C17 HO6 CONECT C16 3 C17 C15 C7 CONECT C7 4 C16 C6 H7 C8 CONECT C6 4 C5 C7 1H6 2H6 CONECT C15 3 C16 C14 O5 CONECT O5 1 C15 CONECT C14 3 C15 C9 C13 CONECT C9 3 C14 C10 C8 CONECT C8 4 C7 C9 1H8 2H8 CONECT C13 3 C14 O4 C12 CONECT O4 2 C13 HO4 CONECT C12 3 C13 H12 C11 CONECT C11 3 C12 H11 C10 CONECT C10 3 C9 C11 N7 CONECT N7 3 C10 CN7 C71 CONECT CN7 4 N7 1HN7 2HN7 3HN7 CONECT C71 4 N7 1H71 2H71 3H71 CONECT HO4 1 O4 CONECT H12 1 C12 CONECT H11 1 C11 CONECT 1HN7 1 CN7 CONECT 2HN7 1 CN7 CONECT 3HN7 1 CN7 CONECT 1H71 1 C71 CONECT 2H71 1 C71 CONECT 3H71 1 C71 CONECT HO6 1 O6 CONECT HO7 1 O7 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HO2 1 O2 CONECT H4 1 C4 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 END HET MIY 60 HETSYN MIY MINOCYCLINE HETNAM MIY (4S,4AS,5AR,12AS)-4,7-BIS(DIMETHYLAMINO)-3,10,12,12A- HETNAM 2 MIY TETRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A- HETNAM 3 MIY OCTAHYDROTETRACENE-2-CARBOXAMIDE FORMUL MIY C23 H27 N3 O7 RESIDUE MJI 76 CONECT C1 4 O1 C2 1H1 2H1 CONECT O1 2 C1 C11 CONECT C2 4 C1 O2 C3 1H2 CONECT O2 2 C2 P2 CONECT C3 4 C2 O3 1H3 2H3 CONECT O3 2 C3 C31 CONECT C31 4 O3 C32 1H31 2H31 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 1HO2 CONECT C2P 4 O23 1H2P 2H2P 3H2P CONECT O23 2 P2 C2P CONECT C11 4 O1 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 1H26 2H26 3H26 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1HO2 1 O22 CONECT 1H2P 1 C2P CONECT 2H2P 1 C2P CONECT 3H2P 1 C2P END HET MJI 76 HETSYN MJI MJ33 INHIBITOR HETNAM MJI 1-HEXADECYL-3-TRIFLUOROETHYL-SN-GLYCERO-2-PHOSPHATE HETNAM 2 MJI METHANE FORMUL MJI C22 H44 O6 F3 P1 RESIDUE MK1 92 CONECT N1 3 C1 C9 C31 CONECT C1 4 N1 C2 1H1 2H1 CONECT C2 4 C1 C3 N3 H2 CONECT C3 3 C2 N2 O1 CONECT O1 1 C3 CONECT N2 3 C3 C4 HN2 CONECT C4 4 N2 C5 C6 C7 CONECT C5 4 C4 1H5 2H5 3H5 CONECT C6 4 C4 1H6 2H6 3H6 CONECT C7 4 C4 1H7 2H7 3H7 CONECT N3 3 C2 C8 C10 CONECT C8 4 N3 C9 1H8 2H8 CONECT C9 4 N1 C8 1H9 2H9 CONECT C10 4 N3 C11 1H10 2H10 CONECT C11 4 C10 C12 O2 H11 CONECT O2 2 C11 HO2 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C21 H13 CONECT C14 4 C13 C15 1H14 2H14 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 N4 O3 CONECT O3 1 C21 CONECT N4 3 C21 C22 HN4 CONECT C22 4 N4 C23 C30 H22 CONECT C23 4 C22 C24 O4 H23 CONECT O4 2 C23 HO4 CONECT C24 4 C23 C25 1H24 2H24 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 1H31 2H31 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 C11 CONECT HO2 1 O2 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 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 1H24 1 C24 CONECT 2H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT 1H31 1 C31 CONECT 2H31 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 HETNAM 2 MK1 BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S) HETNAM 3 MK1 -HYDROXY-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 N10 O9 CONECT O9 1 C9 CONECT N10 3 C9 C11 HN1 CONECT C11 3 N10 C12 O11 CONECT O11 1 C11 CONECT C12 3 C7 C11 C14 CONECT C13 4 C1 C7 1H13 2H13 CONECT C14 4 C12 C15 C16 H14 CONECT C15 4 C14 1H15 2H15 3H15 CONECT C16 4 C14 1H16 2H16 3H16 CONECT C17 4 N8 O17 1H17 2H17 CONECT O17 2 C17 C18 CONECT C18 4 O17 C19 1H18 2H18 CONECT C19 4 C18 1H19 2H19 3H19 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 1H13 1 C13 CONECT 2H13 1 C13 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 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 1HN 2HN CONECT CA 4 N C CB HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 3 CG OE1 OE2 CONECT OE1 2 CD HE1 CONECT OE2 1 CD CONECT C 3 CA CMK O CONECT O 1 C CONECT CMK 4 C 1HMK 2HMK 3HMK CONECT 1HMK 1 CMK CONECT 2HMK 1 CMK CONECT 3HMK 1 CMK CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT HE1 1 OE1 END HET MKE 21 HETSYN MKE METHYLKETONE GLUTAMATE HETNAM MKE (4S)-4-AMINO-5-OXOHEXANOIC ACID FORMUL MKE C6 H11 N1 O3 RESIDUE MLA 11 CONECT C1 3 O1A O1B C2 CONECT O1A 2 C1 H1A CONECT O1B 1 C1 CONECT C2 4 C1 C3 1HC2 2HC2 CONECT C3 3 C2 O3A O3B CONECT O3A 1 C3 CONECT O3B 2 C3 H3B CONECT H1A 1 O1A CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT H3B 1 O3B END HET MLA 11 HETSYN MLA DICARBOXYLIC ACID C3; PROPANEDIOLIC ACID; HETSYN 2 MLA METAHNEDICARBOXYLIC 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 1HN6 2HN6 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' 1H5' 2H5' 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 1HPB 2HPB CONECT CPA 4 CPB CP7 CP9 CP8 CONECT CP7 4 CPA OP3 CP6 HP7 CONECT CP9 4 CPA 1HP9 2HP9 3HP9 CONECT CP8 4 CPA 1HP8 2HP8 3HP8 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 1HP5 2HP5 CONECT CP4 4 CP5 CP3 1HP4 2HP4 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HP1 CONECT CP2 4 NP1 CP1 1HP2 2HP2 CONECT CP1 4 CP2 S 1HP1 2HP1 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 1HM2 2HM2 CONECT CM3 3 CM2 OM3 OM4 CONECT OM2 1 CM1 CONECT OM3 2 CM3 HO3 CONECT OM4 1 CM3 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H12 1 O12 CONECT H22 1 O22 CONECT H31 1 O31 CONECT H32 1 O32 CONECT 1HPB 1 CPB CONECT 2HPB 1 CPB CONECT 1HP8 1 CP8 CONECT 2HP8 1 CP8 CONECT 3HP8 1 CP8 CONECT 1HP9 1 CP9 CONECT 2HP9 1 CP9 CONECT 3HP9 1 CP9 CONECT HP7 1 CP7 CONECT HP3 1 OP3 CONECT HP2 1 NP2 CONECT 1HP5 1 CP5 CONECT 2HP5 1 CP5 CONECT 1HP4 1 CP4 CONECT 2HP4 1 CP4 CONECT HP1 1 NP1 CONECT 1HP2 1 CP2 CONECT 2HP2 1 CP2 CONECT 1HP1 1 CP1 CONECT 2HP1 1 CP1 CONECT 1HM2 1 CM2 CONECT 2HM2 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 1HAA 2HAA 3HAA CONECT CAB 3 CAA N2 OAC CONECT OAC 1 CAB CONECT N2 3 CAB C2 HN2 CONECT C2 4 N2 C3 C1 H2 CONECT C3 4 C2 C4 H3 O3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H4 O4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 H5 C6 CONECT C6 4 C5 1H6 2H6 O6 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 CA3 HA4 CA5 CONECT CA5 4 CA4 HA5 OA5 CA6 CONECT OA5 2 CA5 CA1 CONECT CA6 4 CA5 OA6 1HA6 2HA6 CONECT OA6 2 CA6 CA1 CONECT CA1 4 OA5 OA6 HA1 CA2 CONECT CA2 4 CA1 CA3 HA2 NAD CONECT NAD 3 CA2 HNAD CAE CONECT CAE 3 NAD OAG CAF CONECT CAF 4 CAE 1HAF 2HAF 3HAF CONECT OAG 1 CAE CONECT CA3 4 CA4 CA2 OAH HA3 CONECT OAH 2 CA3 CAI CONECT CAI 4 OAH CAL HAI CAJ CONECT CAJ 4 CAI 1HAJ 2HAJ 3HAJ CONECT CAL 3 CAI N OAM CONECT OAM 1 CAL CONECT N 3 CAL CA HN CONECT CA 4 N C HA CB CONECT CB 4 CA 1HB 2HB 3HB CONECT C 3 CA NAN O CONECT O 1 C CONECT NAN 3 C CAO HNAN CONECT CAO 4 NAN CBB HAO CAP CONECT CAP 3 CAO OAQ OBA CONECT OBA 2 CAP HOBA CONECT OAQ 1 CAP CONECT CBB 4 CAO CBC 1HBB 2HBB CONECT CBC 4 CBB CBD 1HBC 2HBC CONECT CBD 3 CBC NBF OBE CONECT OBE 1 CBD CONECT NBF 3 CBD CBG HNBF CONECT CBG 4 NBF CBH HBG CBP CONECT CBH 3 CBG NBJ OBI CONECT OBI 1 CBH CONECT NBJ 3 CBH CBK HNBJ CONECT CBK 4 NBJ CBM HBK CBL CONECT CBL 4 CBK 1HBL 2HBL 3HBL CONECT CBM 3 CBK OBN OBO CONECT OBO 1 CBM CONECT OBN 2 CBM HOBN CONECT CBP 4 CBG 1HBP 2HBP CBQ CONECT CBQ 4 CBP 1HBQ 2HBQ CBR CONECT CBR 4 CBQ 1HBR 2HBR CBS CONECT CBS 4 CBR HBS NBW CBT CONECT CBT 3 CBS OBV OBU CONECT OBV 1 CBT CONECT OBU 2 CBT HOBU CONECT NBW 3 CBS 1HBW 2HBW CONECT HOBN 1 OBN CONECT HBK 1 CBK CONECT HNBJ 1 NBJ CONECT HBG 1 CBG CONECT HNBF 1 NBF CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT HAO 1 CAO CONECT HNAN 1 NAN CONECT HA 1 CA CONECT HN 1 N CONECT HAI 1 CAI CONECT HA3 1 CA3 CONECT HA4 1 CA4 CONECT H1 1 C1 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 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 HN2 1 N2 CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 3HAA 1 CAA CONECT HA5 1 CA5 CONECT HA1 1 CA1 CONECT 1HA6 1 CA6 CONECT 2HA6 1 CA6 CONECT HA2 1 CA2 CONECT HNAD 1 NAD CONECT 1HAF 1 CAF CONECT 2HAF 1 CAF CONECT 3HAF 1 CAF CONECT 1HAJ 1 CAJ CONECT 2HAJ 1 CAJ CONECT 3HAJ 1 CAJ CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 3HB 1 CB CONECT HOBA 1 OBA CONECT 1HBP 1 CBP CONECT 2HBP 1 CBP CONECT 1HBQ 1 CBQ CONECT 2HBQ 1 CBQ CONECT 1HBR 1 CBR CONECT 2HBR 1 CBR CONECT HBS 1 CBS CONECT 1HBW 1 NBW CONECT 2HBW 1 NBW CONECT HOBU 1 OBU CONECT 1HBL 1 CBL CONECT 2HBL 1 CBL CONECT 3HBL 1 CBL END HET MLD 123 HETSYN MLD 2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOPYRANOSE(BETA1-4)-2- HETSYN 2 MLD ACETAMIDO-1,6-ANHYDRO-3-O-[(R)-1-CARBOXYETHYL]-2-DEOXY HETSYN 3 MLD -BETA-D-GLUCOPYRANOSE-L-ALANYL-GAMMA-D-GLUTAMYL-MESO- HETSYN 4 MLD DIAMINOPIMELYL-D-ALANINE HETNAM MLD GLCNAC(BETA1-4)-MURNAC(1,6-ANHYDRO)-L-ALA-GAMMA-D-GLU- HETNAM 2 MLD MESO-A2PM-D-ALA FORMUL MLD C37 H59 N7 O20 RESIDUE MLE 25 CONECT N 3 CA CN HN CONECT CN 4 N 1HN 2HN 3HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG 1HD1 2HD1 3HD1 CONECT CD2 4 CG 1HD2 2HD2 3HD2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN 1 N CONECT 1HN 1 CN CONECT 2HN 1 CN CONECT 3HN 1 CN CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 CG CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 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 C01 H06 C05 CONECT C05 3 C06 H05 C04 CONECT C04 3 C05 CL08 C03 CONECT CL08 1 C04 CONECT C03 3 C04 H03 C02 CONECT C02 3 C03 C01 CL07 CONECT CL07 1 C02 CONECT C01 3 C06 C02 O09 CONECT O09 2 C01 C10 CONECT C11 4 C12 1H11 2H11 C10 CONECT C10 4 O09 C11 1H10 2H10 CONECT C12 4 C11 N13 1H12 2H12 CONECT N13 3 C12 C14 C17 CONECT C17 4 N13 1H17 2H17 3H17 CONECT C14 4 N13 C15 1H14 2H14 CONECT C15 2 C14 C16 CONECT C16 2 C15 H16 CONECT H16 1 C16 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H06 1 C06 CONECT H05 1 C05 CONECT H03 1 C03 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- HETNAM 2 MLG YNYLAMINE FORMUL MLG C13 H15 N1 O1 CL2 RESIDUE MLI 9 CONECT C1 4 C2 C3 1H1 2H1 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 1H1 1 C1 CONECT 2H1 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 1H9C 2H9C CONECT C10 4 C9 C12 C11 H10 CONECT C12 4 C10 1H12 2H12 3H12 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 1H15 2H15 CONECT C16 4 C15 C21 C17 C23 CONECT C21 4 C16 C20 1H21 2H21 CONECT C20 4 C21 C19 1H20 2H20 CONECT C19 4 C20 O19 C18 H19 CONECT O19 2 C19 C22 CONECT C22 4 O19 1H22 2H22 3H22 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 1H24 2H24 CONECT C25 4 C24 1H25 3H25 2H25 CONECT C23 4 C16 N23 1H23 2H23 CONECT C30 4 C18 C33 C31 H30 CONECT C33 4 C30 C34 1H33 2H33 CONECT C34 4 C33 C35 C38 H34 CONECT C35 4 C34 O35 C36 H35 CONECT O35 2 C35 C37 CONECT C37 4 O35 1H37 2H37 3H37 CONECT C36 4 C35 C32 1H36 2H36 CONECT C31 4 C30 C38 C32 H31 CONECT C38 4 C34 C31 O38 H38 CONECT O38 2 C38 C39 CONECT C39 4 O38 1H39 2H39 3H39 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 1H29 2H29 3H29 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H17 1 C17 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H19 1 C19 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT H26 1 C26 CONECT H30 1 C30 CONECT H28 1 C28 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT H31 1 C31 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H38 1 C38 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT H32 1 O32 CONECT H27 1 O27 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 END HET MLK 99 HETNAM MLK METHYLLYCACONITINE FORMUL MLK C37 H50 N2 O10 RESIDUE MLL 25 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD2 CD1 HG CONECT CD2 4 CG 1HD2 2HD2 3HD2 CONECT CD1 4 CG 1HD1 2HD1 3HD1 CONECT C 3 CA O O9 CONECT O 1 C CONECT O9 2 C C10 CONECT C10 4 O9 1H10 2H10 3H10 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 CG CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 1 CD2 CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 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 1H2C 2H2C CONECT C3 3 C2 O3 N6 CONECT O3 1 C3 CONECT N6 3 C3 1H6N 2H6N CONECT H1 1 O1 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 1H6N 1 N6 CONECT 2H6N 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 3HOP CONECT P1 4 O3 O1 O2 O4 CONECT O1 1 P1 CONECT O2 2 P1 C5 CONECT O4 2 P1 4HOP CONECT C5 4 O2 C6 C7 1HC5 CONECT C6 3 C5 O11 N12 CONECT C7 4 C5 C8 1HC7 2HC7 CONECT C8 4 C7 C9 1HC8 2HC8 CONECT C9 4 C8 C10 1HC9 2HC9 CONECT C10 4 C9 1H10 2H10 3H10 CONECT O11 1 C6 CONECT N12 3 C6 C13 HN12 CONECT C13 4 N12 C14 C18 HC13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 C17 HC15 CONECT C16 4 C15 1H16 2H16 3H16 CONECT C17 4 C15 1H17 2H17 3H17 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 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 1HC5 1 C5 CONECT HN12 1 N12 CONECT HC13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT HC15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT HN19 1 N19 CONECT HC22 1 C22 CONECT HC23 1 C23 CONECT HC25 1 C25 CONECT HC26 1 C26 CONECT 3HOP 1 O3 CONECT 4HOP 1 O4 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 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C1 C2 P5 N4 CONECT N4 3 C3 1HN4 2HN4 CONECT P5 4 C3 O6 O7 O8 CONECT O6 2 P5 HO6 CONECT O7 1 P5 CONECT O8 1 P5 CONECT HO6 1 O6 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 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 1H6A 2H6A CONECT O1X 2 C1A H1X CONECT O2A 2 C2A 2HOA CONECT O3A 2 C3A 3HOA CONECT O4A 2 C4A C1B CONECT O5A 2 C1A C5A CONECT O6A 2 C6A 6HOA 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 1H6B 2H6B CONECT O2B 2 C2B 2HOB CONECT O3B 2 C3B 3HOB CONECT O4B 2 C4B C1C CONECT O5B 2 C1B C5B CONECT O6B 2 C6B 6HOB 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 1H6C 2H6C CONECT O2C 2 C2C 2HOC CONECT O3C 2 C3C 3HOC CONECT O4C 2 C4C 4HOC CONECT O5C 2 C1C C5C CONECT O6C 2 C6C 6HOC CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT 1H6A 1 C6A CONECT 2H6A 1 C6A CONECT H1X 1 O1X CONECT 2HOA 1 O2A CONECT 3HOA 1 O3A CONECT 6HOA 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT 1H6B 1 C6B CONECT 2H6B 1 C6B CONECT 2HOB 1 O2B CONECT 3HOB 1 O3B CONECT 6HOB 1 O6B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT 1H6C 1 C6C CONECT 2H6C 1 C6C CONECT 2HOC 1 O2C CONECT 3HOC 1 O3C CONECT 4HOC 1 O4C CONECT 6HOC 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 C3 O3 H2 CONECT O3 2 C2 HO3 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 3 C3 O4 O5 CONECT O4 1 C4 CONECT O5 2 C4 HO5 CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 END HET MLT 14 HETNAM MLT MALATE ION FORMUL MLT C4 H5 O5 1- RESIDUE MLY 30 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG CE 1HD 2HD CONECT CE 4 CD NZ 1HE 2HE CONECT NZ 3 CE CH1 CH2 CONECT CH1 4 NZ 1HC1 2HC1 3HC1 CONECT CH2 4 NZ 1HC2 2HC2 3HC2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 1HC1 1 CH1 CONECT 2HC1 1 CH1 CONECT 3HC1 1 CH1 CONECT 1HC2 1 CH2 CONECT 2HC2 1 CH2 CONECT 3HC2 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 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG CE 1HD 2HD CONECT CE 4 CD NZ 1HE 2HE CONECT NZ 3 CE CM HZ CONECT CM 4 NZ 1HCM 2HCM 3HCM CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT HZ 1 NZ CONECT 1HCM 1 CM CONECT 2HCM 1 CM CONECT 3HCM 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 N14 N4 N7 N11 CONECT C1 4 N14 C2 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 N4 1H3 2H3 CONECT N4 4CU1 C3 C5 HN4 CONECT C5 4 N4 C6 1H5 2H5 CONECT C6 4 C5 N7 1H6 2H6 CONECT N7 4CU1 C6 C8 HN7 CONECT C8 4 N7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 N11 1H10 2H10 CONECT N11 4CU1 C10 C12 H11 CONECT C12 4 N11 C13 1H12 2H12 CONECT C13 4 C12 N14 1H13 2H13 CONECT N14 4CU1 C1 C13 H14 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H14 1 N14 CONECT H11 1 N11 CONECT HN7 1 N7 CONECT HN4 1 N4 END HET MM1 39 HETSYN MM1 CU-CYCLAM HETNAM MM1 1,4,8,11-TETRAAZA-CYCLOTETRADECANE CU(II) FORMUL MM1 C10 H24 N4 CU1 4+ RESIDUE MM2 92 CONECT CU1 4 N7 N4 N14 N11 CONECT C1 4 C2 N14 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 N4 1H3 2H3 CONECT N4 4CU1 C3 C5 C28 CONECT C5 4 N4 C6 1H5 2H5 CONECT C6 4 C5 N7 1H6 2H6 CONECT N7 4CU1 C6 C8 HN7 CONECT C8 4 N7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 N11 1H10 2H10 CONECT N11 4CU1 C10 C12 H11 CONECT C12 4 N11 C13 1H12 2H12 CONECT C13 4 C12 N14 1H13 2H13 CONECT N14 4CU1 C1 C13 H14 CONECT CU2 4 N1 N2 N3 N5 CONECT C4 4 C7 N5 1H4 2H4 CONECT C7 4 C4 C11 1H7 2H7 CONECT C11 4 C7 N1 1H11 2H11 CONECT N1 4CU2 C11 C14 C27 CONECT C14 4 N1 C15 1H14 2H14 CONECT C15 4 C14 N2 1H15 2H15 CONECT N2 4CU2 C15 C16 HN2 CONECT C16 4 N2 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 N3 1H18 2H18 CONECT N3 4CU2 C18 C19 HN3 CONECT C19 4 N3 C20 1H19 2H19 CONECT C20 4 C19 N5 1H20 2H20 CONECT N5 4CU2 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 1H27 2H27 CONECT C28 4 N4 C25 1H28 2H28 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT H14 1 N14 CONECT HN7 1 N7 CONECT H11 1 N11 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 END HET MM2 92 HETSYN MM2 CU-BICYCLAM HETNAM MM2 1,1'-[1,4-PHENYLENEBIS(METHYLENE)]BIS[1,4,8,11- HETNAM 2 MM2 TETRAAZA-CYCLOTETRADECANE]CU(II)2 FORMUL MM2 C28 H54 N8 CU2 RESIDUE MM3 46 CONECT C1 3 C2 C6 S9 CONECT C2 3 C1 C3 1H2 CONECT C3 3 C2 C4 1H3 CONECT C4 3 C3 C5 O7 CONECT C5 3 C4 C6 1H5 CONECT C6 3 C1 C5 1H6 CONECT O7 2 C4 C8 CONECT C8 4 O7 1H8 2H8 3H8 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 1H13 CONECT C14 4 C13 S15 C19 C20 CONECT S15 2 C14 C16 CONECT C16 4 S15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 N12 C17 1H18 2H18 CONECT C19 4 C14 1H19 2H19 3H19 CONECT C20 4 C14 1H20 2H20 3H20 CONECT C 3 C13 NA OB CONECT NA 3 C OA HNA CONECT OA 2 NA HOA CONECT OB 1 C CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H5 1 C5 CONECT 1H3 1 C3 CONECT 1H6 1 C6 CONECT 1H2 1 C2 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H13 1 C13 CONECT HNA 1 NA CONECT HOA 1 OA CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 END HET MM3 46 HETNAM MM3 N-HYDROXY-4-[(4-METHOXYLPHENYL)SULFONYL]-2,2-DIMETHYL- HETNAM 2 MM3 HEXAHYDRO-1,4-THIAZEPINE-3(S)-CARBOXAMIDE FORMUL MM3 C15 H22 N2 O5 S2 RESIDUE MM4 3 CONECT MO 2 OM1 OM2 CONECT OM1 1MO CONECT OM2 1MO END HET MM4 3 HETNAM MM4 MOLYBDENUM (IV) OXIDE FORMUL MM4 O2 MO1 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 1H6 2H6 CONECT C7 4 O1 1H7 2H7 3H7 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 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 MMC 5 CONECT HG 1 C CONECT C 4HG 1H 2H 3H CONECT 1H 1 C CONECT 2H 1 C CONECT 3H 1 C END HET MMC 5 HETNAM MMC METHYL MERCURY ION FORMUL MMC C1 H3 HG1 1+ RESIDUE MME 23 CONECT N 3 CA H CM CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB SD 1HG 2HG CONECT SD 2 CG CE CONECT CE 4 SD 1HE 2HE 3HE CONECT OXT 2 C HXT CONECT CM 4 N 1HM 2HM 3HM CONECT H 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 3HE 1 CE CONECT HXT 1 OXT CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM END HET MME 23 HETNAM MME N-METHYL METHIONINE FORMUL MME C6 H13 N1 O2 S1 RESIDUE MMI 114 CONECT C11 4 C15 H11 N1 C12 CONECT C12 4 C11 H12 C13 C14 CONECT C13 4 C12 1H13 2H13 3H13 CONECT C14 4 C12 1H14 2H14 3H14 CONECT N1 3 C11 HN1 C16 CONECT C16 3 N1 O12 O13 CONECT O12 1 C16 CONECT O13 2 C16 C17 CONECT C17 4 O13 1H17 2H17 C28 CONECT C15 3 C11 N21 O11 CONECT O11 1 C15 CONECT N21 3 C15 C21 H2 CONECT C21 4 N21 C29 H21 C22 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 3 C22 N22 O22 CONECT O22 1 C23 CONECT N22 3 C23 C24 H22 CONECT C29 3 C21 N3 O21 CONECT O21 1 C29 CONECT C28 4 C17 1H28 2H28 C27 CONECT C27 4 C28 1H27 2H27 C26 CONECT C26 4 C27 1H26 2H26 C25 CONECT C25 4 C26 1H25 2H25 C24 CONECT C24 4 N22 C25 1H24 2H24 CONECT N3 3 C29 C31 HN3 CONECT C31 4 N3 C32 H1 C33 CONECT C32 4 C31 O31 H32 C37 CONECT O31 2 C32 H31 CONECT C33 4 C31 1H33 2H33 C34 CONECT C34 4 C33 H34 C35 C36 CONECT C35 4 C34 1H35 2H35 3H35 CONECT C36 4 C34 1H36 2H36 3H36 CONECT C37 4 C32 1H37 2H37 C38 CONECT C38 4 C37 H38 C30 C39 CONECT C39 4 C38 1H39 2H39 3H39 CONECT C30 3 C38 O32 N4 CONECT O32 1 C30 CONECT N4 3 C30 HN4 C41 CONECT C41 4 N4 H41 C45 C42 CONECT C42 4 C41 H42 C44 C43 CONECT C45 3 C41 O4 N5 CONECT O4 1 C45 CONECT C44 4 C42 1H44 2H44 3H44 CONECT C43 4 C42 1H43 2H43 3H43 CONECT N5 3 C45 HN5 C51 CONECT C51 4 N5 1H51 2H51 C52 CONECT C52 3 C51 C53 C57 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 H31 1 O31 CONECT H32 1 C32 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT H38 1 C38 CONECT HN4 1 N4 CONECT H41 1 C41 CONECT HN5 1 N5 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H57 1 C57 CONECT H42 1 C42 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 3H43 1 C43 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT H1 1 C31 CONECT HN3 1 N3 CONECT H21 1 C21 CONECT H2 1 N21 CONECT H11 1 C11 CONECT HN1 1 N1 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H22 1 N22 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 END HET MMI 114 HETSYN MMI MMI-175 HETNAM MMI N-[(4S,5S,7R)-8-({(S)-1-[(BENZYLAMINO)OXOMETHYL]-2- HETNAM 2 MMI METHYLPROPYL}AMINO)-5-HYDROXY-2,7-DIMETHYL-8-OXO-OCT- HETNAM 3 MMI 4-YL]-(4S,7S)-4-ISOPROPYL-2,5,9-TRIOXO-1-OXA-3,6,10- HETNAM 4 MMI TRIAZACYCLOHEXADECANE-7-CARBOXAMIDE FORMUL MMI C38 H62 N6 O8 RESIDUE MMN 34 CONECT C8 4 C7 1H8 2H8 3H8 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 1H1 2H1 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 1H6 2H6 CONECT O6 2 C6 HO6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 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 1H6 1 C6 CONECT 2H6 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 1HCB 2HCB CONECT CG 4 CB CD 1HCG 2HCG CONECT CD 4 CG NE 1HCD 2HCD CONECT NE 2 CD CZ CONECT CZ 3 NE NH2 NH1 CONECT NH2 3 CZ 1HH2 2HH2 CONECT NH1 3 CZ 1HH1 2HH1 CONECT CN 4 N 1HC 2HC 3HC CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT 1HC 1 CN CONECT 2HC 1 CN CONECT 3HC 1 CN CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT 1HCG 1 CG CONECT 2HCG 1 CG CONECT 1HCD 1 CD CONECT 2HCD 1 CD CONECT 1HH2 1 NH2 CONECT 2HH2 1 NH2 CONECT 1HH1 1 NH1 CONECT 2HH1 1 NH1 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 1H1 2H1 3H1 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 1H16 2H16 3H16 CONECT C17 4 C13 C18 1H17 2H17 CONECT C18 4 C17 1H18 2H18 3H18 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 1H26 2H26 3H26 CONECT C27 4 C23 C28 1H27 2H27 CONECT C28 4 C27 1H28 2H28 3H28 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 1H36 2H36 3H36 CONECT C37 4 C33 C38 1H37 2H37 CONECT C38 4 C37 C39 1H38 2H38 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 1H46 2H46 3H46 CONECT C47 4 C42 C48 1H47 2H47 CONECT C48 4 C47 C49 1H48 2H48 CONECT C49 3 C48 O41 O42 CONECT O41 2 C49 HO41 CONECT O42 1 C49 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H15 1 C15 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT H25 1 C25 CONECT HN3 1 N3 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT HO31 1 O31 CONECT H35 1 C35 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 3H46 1 C46 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT HO41 1 O41 CONECT H45 1 C45 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 1HC1 2HC1 CONECT HS1 1 S1 CONECT 1HC1 1 C1P CONECT 2HC1 1 C1P END HET MMQ 9 HETNAM MMQ MERCAPTOMETHYL PHOSPHONATE FORMUL MMQ C1 H3 O3 P1 S1 2- RESIDUE MMT 39 CONECT CO3* 41HC3 2HC3 3HC3 NP CONECT NP 3CO3* CP O5* CONECT CP 4 NP 1HNP 2HNP 3HNP CONECT O5* 2 NP C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* C2* H1* N1 CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H3T 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 1H5M 2H5M 3H5M CONECT 1HC3 1CO3* CONECT 2HC3 1CO3* CONECT 3HC3 1CO3* CONECT 1HNP 1 CP CONECT 2HNP 1 CP CONECT 3HNP 1 CP CONECT H3T 1 O3* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT H3* 1 C3* CONECT 2H2* 1 C2* CONECT H3 1 N3 CONECT H6 1 C6 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 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 N3 S2 CONECT S2 1 C2 CONECT N3 3 C2 C4 C3A CONECT C3A 3 C1A N3 H3A CONECT C4 4 N3 1H4 2H4 3H4 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT H3A 1 C3A CONECT H1A 1 C1A CONECT HN1 1 N1 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 CONECT MN 0 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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 C H4 CONECT C 3 C4 O1 O2 CONECT O1 1 C CONECT O2 2 C HO2 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 N1 C5 1H6 2H6 CONECT HN1 1 N1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT HO2 1 O2 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 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 1H7 2H7 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 C10 1H9 2H9 CONECT C10 4 C9 C 1H10 2H10 CONECT C 3 C10 O1 O2 CONECT O1 1 C CONECT O2 2 C HO2 CONECT C11 4 C4 N12 1H11 2H11 CONECT N12 4 C11 1HN2 2HN2 3HN2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT HN8 1 N8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT HO2 1 O2 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1HN2 1 N12 CONECT 2HN2 1 N12 CONECT 3HN2 1 N12 END HET MN2 32 HETNAM MN2 1-CARBOXYETHYLAMINOMETHYL-4-AMINOMETHYLBENZENE FORMUL MN2 C11 H17 N2 O2 1+ RESIDUE MN3 1 CONECT MN 0 END HET MN3 1 HETNAM MN3 MANGANESE (III) ION FORMUL MN3 MN1 3+ RESIDUE MN5 16 CONECT MN 5 O1 O2 O3 O4 O5 CONECT O1 3MN 1HO1 2HO1 CONECT O2 3MN 1HO2 2HO2 CONECT O3 3MN 1HO3 2HO3 CONECT O4 3MN 1HO4 2HO4 CONECT O5 3MN 1HO5 2HO5 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 CONECT 1HO2 1 O2 CONECT 2HO2 1 O2 CONECT 1HO3 1 O3 CONECT 2HO3 1 O3 CONECT 1HO4 1 O4 CONECT 2HO4 1 O4 CONECT 1HO5 1 O5 CONECT 2HO5 1 O5 END HET MN5 16 HETNAM MN5 MANGANESE ION, 5 WATERS COORDINATED FORMUL MN5 H10 O5 MN1 2+ RESIDUE MN6 19 CONECT MN 6 O1 O2 O3 O4 O5 O6 CONECT O1 3MN 1HO1 2HO1 CONECT O2 3MN 1HO2 2HO2 CONECT O3 3MN 1HO3 2HO3 CONECT O4 3MN 1HO4 2HO4 CONECT O5 3MN 1HO5 2HO5 CONECT O6 3MN 1HO6 2HO6 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 CONECT 1HO2 1 O2 CONECT 2HO2 1 O2 CONECT 1HO3 1 O3 CONECT 2HO3 1 O3 CONECT 1HO4 1 O4 CONECT 2HO4 1 O4 CONECT 1HO5 1 O5 CONECT 2HO5 1 O5 CONECT 1HO6 1 O6 CONECT 2HO6 1 O6 END HET MN6 19 HETNAM MN6 MANGANESE ION, 6 WATERS COORDINATED FORMUL MN6 H12 O6 MN1 2+ RESIDUE MN7 32 CONECT C1 3 C2 C6 C 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 1H7 2H7 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 C10 1H9 2H9 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT C12 4 C10 1H12 2H12 3H12 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT HN8 1 N8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 END HET MN7 32 HETNAM MN7 1-CARBOXY-4-ISOBUTYLAMINOMETHYLBENZENE FORMUL MN7 C12 H17 N1 O2 RESIDUE MN8 39 CONECT C1 3 C2 O1 O2 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 1H5 2H5 3H5 CONECT C6 4 C4 1H6 2H6 3H6 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 1H12 2H12 CONECT C13 3 C12 C14 C19 CONECT C14 3 C13 C15 C16 CONECT C15 4 C10 C14 1H15 2H15 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 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT H10 1 C10 CONECT HN1 1 N11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H15 1 C15 CONECT 2H15 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 O6 O2 CONECT C3 4 C2 C4 1H3 2H3 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 1H9 2H9 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT C12 4 O2 1H12 2H12 3H12 CONECT N5 3 C5 C10 HN5 CONECT O1A 1 C1 CONECT O1B 2 C1 1HOB 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 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT HN5 1 N5 CONECT 1HOB 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 HS5 1 S5 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC6 1 C6 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 1H1 2H1 3H1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 END HET MNC 6 HETNAM MNC METHYL ISOCYANIDE FORMUL MNC C2 H3 N1 RESIDUE MNG 70 CONECT C1 3 O1 C2 C16 CONECT C2 3 C1 C5* C3 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 C19 C8 O7 H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 C9M O9 CONECT C10 4 C9 C20 1H10 2H10 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* H4* O4* CONECT C5* 4 C2 C4* C5M O1* CONECT C5M 4 C5* 1H5M 2H5M 3H5M CONECT C1M 4 N1 1H1M 2H1M 3H1M CONECT C2M 4 N1 1H2M 2H2M 3H2M CONECT C7M 4 O7 1H7M 2H7M 3H7M CONECT C9M 4 C9 1H9M 2H9M 3H9M 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 HO4 1 O4 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT 1H7M 1 C7M CONECT 2H7M 1 C7M CONECT 3H7M 1 C7M CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT HO9 1 O9 CONECT 1H9M 1 C9M CONECT 2H9M 1 C9M CONECT 3H9M 1 C9M CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 C11 CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT *HO2 1 O2* CONECT H3* 1 C3* CONECT 1H1M 1 C1M CONECT 2H1M 1 C1M CONECT 3H1M 1 C1M CONECT 1H2M 1 C2M CONECT 2H2M 1 C2M CONECT 3H2M 1 C2M CONECT H4* 1 C4* CONECT *HO4 1 O4* CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M END HET MNG 70 HETNAM MNG MENOGARIL FORMUL MNG C28 H31 N1 O10 RESIDUE MNH 75 CONECT MN 4 N D N C N B N A CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C1B C4A HHB CONECT CHC 3 C1C C4B HHC CONECT CHD 3 C1D C4C HHD CONECT N A 3MN C4A C1A 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 1HMA 2HMA 3HMA CONECT CAA 4 C2A CBA 1HAA 2HAA CONECT CBA 4 CAA CGA 1HBA 2HBA CONECT CGA 3 CBA O2A O1A CONECT O1A 2 CGA H1A CONECT O2A 1 CGA CONECT N B 3MN C4B C1B 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 1HMB 2HMB 3HMB CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB 1HBB 2HBB CONECT N C 3MN C4C C1C 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 1HMC 2HMC 3HMC CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC 1HBC 2HBC CONECT N D 3MN C4D C1D CONECT C1D 3 CHD N D C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D CAD C4D CONECT C4D 3 CHA N D C3D CONECT CMD 4 C2D 1HMD 2HMD 3HMD CONECT CAD 4 C3D CBD 1HAD 2HAD CONECT CBD 4 CAD CGD 1HBD 2HBD CONECT CGD 3 CBD O2D O1D 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 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT H1A 1 O1A CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT HAB 1 CAB CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT HAC 1 CAC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HBD 1 CBD CONECT 2HBD 1 CBD CONECT H2D 1 O2D END HET MNH 75 HETNAM MNH MANGANESE PROTOPORPHYRIN IX FORMUL MNH C34 H32 N4 O4 MN1 4+ RESIDUE MNL 28 CONECT N 3 CA CM1 HN 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 1HB 2HB CONECT CG 4 CB CD CM4 HG CONECT CD 4 CG CE 1HD 2HD CONECT CE 4 CD 1HE 2HE 3HE CONECT CM1 4 N 1HM1 2HM1 3HM1 CONECT CM4 4 CG 1HM4 2HM4 3HM4 CONECT HN 1 N CONECT HXT 1 OXT CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 3HE 1 CE CONECT 1HM1 1 CM1 CONECT 2HM1 1 CM1 CONECT 3HM1 1 CM1 CONECT 1HM4 1 CM4 CONECT 2HM4 1 CM4 CONECT 3HM4 1 CM4 END HET MNL 28 HETNAM MNL 4,N-DIMETHYLNORLEUCINE FORMUL MNL C8 H17 N1 O2 RESIDUE MNM 24 CONECT C1 4 C2 HC1 O4 C3 CONECT C2 4 C1 N6 HC2 O5 CONECT C3 4 C1 C8 HC3 O7 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 HC8 C10 CONECT C9 4 C8 O11 1HC9 2HC9 CONECT C10 4 N6 C8 H1 H10 CONECT O11 2 C9 H11 CONECT H11 1 O11 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT HC8 1 C8 CONECT H1 1 C10 CONECT H10 1 C10 CONECT HN6 1 N6 CONECT HC2 1 C2 CONECT HO5 1 O5 CONECT HC1 1 C1 CONECT HO4 1 O4 CONECT HC3 1 C3 CONECT HO7 1 O7 END HET MNM 24 HETNAM MNM (2S,3S,4R,5R)-2,3,4-TRIHYDROXY-5-HYDROXYMETHYL- HETNAM 2 MNM PIPERIDINE 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 1H16 2H16 3H16 CONECT C17 4 C14 1H17 2H17 3H17 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 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 N2 C21 1H22 2H22 CONECT N3 3 C19 C26 HN3 CONECT C24 4 C25 C26 1H24 2H24 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 1H15 2H15 3H15 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 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT HN3 1 N3 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT HN4 1 N4 CONECT H26 1 C26 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT H27 1 C27 END HET MNO 70 HETNAM MNO (3S)-N-METHANESULFONYL-3-({1-[N-(2-NAPHTOYL)-L-VALYL]- HETNAM 2 MNO L-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' 1H2 2H2 CONECT C1' 3 C2 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' N3' 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 1H2 1 C2 CONECT 2H2 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 1BE CONECT F2 1BE CONECT F3 1BE CONECT PB 4 OB1 OB2 OB3 OA3 CONECT OB1 1 PB CONECT OB2 2 PB 2HOB CONECT OB3 2BE PB CONECT OA3 2 PB PA CONECT PA 4 OA3 OA1 OA2 OE2 CONECT OA1 2 PA 2HOA CONECT OA2 1 PA CONECT OE2 2 PA CA1 CONECT NA3 3 CA2 C1 1HNA CONECT CA2 4 NA3 CA1 1HA2 2HA2 CONECT CA1 4 OE2 CA2 1HA1 2HA1 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 2HOB 1 OB2 CONECT 2HOA 1 OA1 CONECT 1HA1 1 CA1 CONECT 2HA1 1 CA1 CONECT 1HA2 1 CA2 CONECT 2HA2 1 CA2 CONECT 1HNA 1 NA3 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 HETNAM 2 MNQ TRIFLUORIDE FORMUL MNQ C8 H11 N2 O9 BE1 F3 P2 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 N A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB C3A N A CONECT CMA 4 C3A 1HMA 2HMA 3HMA CONECT CAA 4 C2A CBA 1HAA 2HAA CONECT CBA 4 CAA CGA 1HBA 2HBA CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT C1B 3 CHB C2B N B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC C3B N B CONECT CMB 4 C2B 1HMB 2HMB 3HMB CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB 1HBB 2HBB CONECT C1C 3 CHC C2C N C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD C3C N C CONECT CMC 4 C2C 1HMC 2HMC 3HMC CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC 1HBC 2HBC CONECT C1D 3 CHD C2D N D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA C3D N D CONECT CMD 4 C2D 1HMD 2HMD 3HMD CONECT CAD 4 C3D CBD 1HAD 2HAD CONECT CBD 4 CAD CGD 1HBD 2HBD CONECT CGD 3 CBD O1D O2D CONECT O1D 2 CGD H1D CONECT O2D 1 CGD CONECT MN 4 N A N B N C N D CONECT N A 3 C1A C4A MN CONECT N B 3 C1B C4B MN CONECT N C 3 C1C C4C MN CONECT N D 3 C1D C4D MN CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT H2A 1 O2A CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT HAB 1 CAB CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT HAC 1 CAC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HBD 1 CBD CONECT 2HBD 1 CBD CONECT H1D 1 O1D END HET MNR 75 HETNAM MNR PROTOPORPHYRIN IX CONTAINING MN FORMUL MNR C34 H32 N4 O4 MN1 3+ 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 1HM1 2HM1 3HM1 CONECT CM2 4 N 1HM2 2HM2 3HM2 CONECT S 4 C1 O1S O2S N3S CONECT O1S 1 S CONECT O2S 1 S CONECT N3S 3 S 1HN3 2HN3 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 1HM1 1 CM1 CONECT 2HM1 1 CM1 CONECT 3HM1 1 CM1 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT 1HN3 1 N3S CONECT 2HN3 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 2HOB CONECT O3B 2 PB 3HOB CONECT PA 4 O1A O2A O3A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PB PA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* O3* C2* H3* CONECT O3* 2 C3* C' CONECT C2* 4 C3* C1* 1H2* 2H2* 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 1HN6 2HN6 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' C3' N2' CONECT N2' 3 C2' CM' 'HN2 CONECT CM' 4 N2' 1HM' 2HM' 3HM' 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 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 3HOB 1 O3B CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H2 1 C2 CONECT 'HN2 1 N2' CONECT 1HM' 1 CM' CONECT 2HM' 1 CM' CONECT 3HM' 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 O5* O3P O2P O1P CONECT O2P 2 P 2HOP CONECT O1P 1 P CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 C5 O4 CONECT O4 1 C4 CONECT C5 3 C6 C4 C7 CONECT C7 4 C5 N8 1H7 2H7 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 1H9 2H9 3H9 CONECT C2* 4 C1* C3* O2* H2* CONECT O2* 2 C2* 2HO* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H3T CONECT O3P 2 P 3HOP CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT HN8 1 N8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H6 1 C6 CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT HN3 1 N3 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, HETNAM 3 MNU 4-DIOL-5'-MONOPHOSPHATE FORMUL MNU C11 H18 N3 O9 P1 RESIDUE MNV 23 CONECT N 3 CA CN HN CONECT CN 4 N 1HN 2HN 3HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB 1HG1 2HG1 3HG1 CONECT CG2 4 CB 1HG2 2HG2 3HG2 CONECT C 3 CA O NT CONECT O 1 C CONECT NT 3 C 1HNT 2HNT CONECT HN 1 N CONECT 1HN 1 CN CONECT 2HN 1 CN CONECT 3HN 1 CN CONECT HA 1 CA CONECT HB 1 CB CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 3HG1 1 CG1 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 1 CG2 CONECT 1HNT 1 NT CONECT 2HNT 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 HO1 1 O1 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HO22 1 O22 CONECT HC23 1 C23 CONECT HC24 1 C24 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 1H22 2H22 CONECT N25 3 C25 1H25 2H25 CONECT O4 2 C4 HO4 CONECT HO4 1 O4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HO1 1 O1 CONECT 1H22 1 N22 CONECT 2H22 1 N22 CONECT HC23 1 C23 CONECT HC24 1 C24 CONECT 1H25 1 N25 CONECT 2H25 1 N25 END HET MNY 30 HETNAM MNY 5,8-DI-AMINO-1,4-DIHYDROXY-ANTHRAQUINONE FORMUL MNY C14 H10 N2 O4 RESIDUE MO 1 CONECT MO 0 END HET MO 1 HETNAM MO MOLYBDENUM ATOM FORMUL MO MO1 RESIDUE MO1 4 CONECT MG 1 O1 CONECT O1 3MG 1HO1 2HO1 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 END HET MO1 4 HETNAM MO1 MAGNESIUM ION, 1 WATER COORDINATED FORMUL MO1 H2 O1 MG1 2+ RESIDUE MO2 7 CONECT MG 2 O1 O2 CONECT O1 3MG 1HO1 2HO1 CONECT O2 3MG 1HO2 2HO2 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 CONECT 1HO2 1 O2 CONECT 2HO2 1 O2 END HET MO2 7 HETNAM MO2 MAGNESIUM ION, 2 WATERS COORDINATED FORMUL MO2 H4 O2 MG1 2+ RESIDUE MO3 10 CONECT MG 3 O1 O2 O3 CONECT O1 3MG 1HO1 2HO1 CONECT O2 3MG 1HO2 2HO2 CONECT O3 3MG 1HO3 2HO3 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 CONECT 1HO2 1 O2 CONECT 2HO2 1 O2 CONECT 1HO3 1 O3 CONECT 2HO3 1 O3 END HET MO3 10 HETNAM MO3 MAGNESIUM ION, 3 WATERS COORDINATED FORMUL MO3 H6 O3 MG1 2+ RESIDUE MO4 13 CONECT MG 4 O1 O2 O3 O4 CONECT O1 3MG 1HO1 2HO1 CONECT O2 3MG 1HO2 2HO2 CONECT O3 3MG 1HO3 2HO3 CONECT O4 3MG 1HO4 2HO4 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 CONECT 1HO2 1 O2 CONECT 2HO2 1 O2 CONECT 1HO3 1 O3 CONECT 2HO3 1 O3 CONECT 1HO4 1 O4 CONECT 2HO4 1 O4 END HET MO4 13 HETNAM MO4 MAGNESIUM ION, 4 WATERS COORDINATED FORMUL MO4 H8 O4 MG1 2+ RESIDUE MO5 16 CONECT MG 5 O1 O2 O3 O4 O5 CONECT O1 3MG 1HO1 2HO1 CONECT O2 3MG 1HO2 2HO2 CONECT O3 3MG 1HO3 2HO3 CONECT O4 3MG 1HO4 2HO4 CONECT O5 3MG 1HO5 2HO5 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 CONECT 1HO2 1 O2 CONECT 2HO2 1 O2 CONECT 1HO3 1 O3 CONECT 2HO3 1 O3 CONECT 1HO4 1 O4 CONECT 2HO4 1 O4 CONECT 1HO5 1 O5 CONECT 2HO5 1 O5 END HET MO5 16 HETNAM MO5 MAGNESIUM ION, 5 WATERS COORDINATED FORMUL MO5 H10 O5 MG1 2+ RESIDUE MO6 19 CONECT MG 6 O1 O2 O3 O4 O5 O6 CONECT O1 3MG 1HO1 2HO1 CONECT O2 3MG 1HO2 2HO2 CONECT O3 3MG 1HO3 2HO3 CONECT O4 3MG 1HO4 2HO4 CONECT O5 3MG 1HO5 2HO5 CONECT O6 3MG 1HO6 2HO6 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 CONECT 1HO2 1 O2 CONECT 2HO2 1 O2 CONECT 1HO3 1 O3 CONECT 2HO3 1 O3 CONECT 1HO4 1 O4 CONECT 2HO4 1 O4 CONECT 1HO5 1 O5 CONECT 2HO5 1 O5 CONECT 1HO6 1 O6 CONECT 2HO6 1 O6 END HET MO6 19 HETNAM MO6 MAGNESIUM ION, 6 WATERS COORDINATED FORMUL MO6 H12 O6 MG1 2+ RESIDUE MO7 31 CONECT MO1 6 O1 O2 O3 O4 O5 O17 CONECT O1 2MO1 MO5 CONECT O2 4MO1 MO2 MO3 MO6 CONECT O3 3MO1 MO3 MO4 CONECT O4 2MO1 MO2 CONECT O5 4MO1 MO4 MO5 MO7 CONECT MO2 6 O2 O4 O6 O7 O8 O18 CONECT O6 1MO2 CONECT O7 2MO2 MO3 CONECT O8 1MO2 CONECT MO3 6 O2 O3 O7 O9 O10 O11 CONECT O9 2MO3 MO4 CONECT O10 1MO3 CONECT O11 1MO3 CONECT MO4 6 O3 O5 O9 O12 O13 O14 CONECT O12 2MO4 MO5 CONECT O13 1MO4 CONECT O14 1MO4 CONECT MO5 6 O1 O5 O12 O15 O16 O19 CONECT O15 1MO5 CONECT O16 1MO5 CONECT O17 3MO1 MO6 MO7 CONECT O18 2MO2 MO6 CONECT O19 2MO5 MO7 CONECT MO6 6 O2 O17 O18 O20 O21 O22 CONECT MO7 6 O5 O17 O19 O20 O23 O24 CONECT O20 2MO6 MO7 CONECT O21 1MO6 CONECT O22 1MO6 CONECT O23 1MO7 CONECT O24 1MO7 END HET MO7 31 HETNAM MO7 HEPTAMOLYBDATE FORMUL MO7 O24 MO7 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 1H7 2H7 CONECT C9 4 S8 C10 1H9 2H9 CONECT C10 4 C9 O11 C12 H10 CONECT C12 3 C10 O16 N15 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 1H17 2H17 CONECT C18 2 C17 N31 CONECT C19 3 O11 N20 O21 CONECT N20 3 C19 C26 C22 CONECT O21 1 C19 CONECT C22 4 N20 C23 1H22 2H22 CONECT C23 4 C22 O24 1H23 2H23 CONECT O24 2 C23 C25 CONECT C25 4 O24 C26 1H25 2H25 CONECT C26 4 N20 C25 1H26 2H26 CONECT O27 2 C1 C28 CONECT C28 4 O27 F30 F29 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H10 1 C10 CONECT HN15 1 N15 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H28 1 C28 END HET MO9 52 HETNAM MO9 (1R)-2-[(CYANOMETHYL)AMINO]-1-({[2-(DIFLUOROMETHOXY) HETNAM 2 MO9 BENZYL]SULFONYL}METHYL)-2-OXOETHYL MORPHOLINE-4- HETNAM 3 MO9 CARBOXYLATE FORMUL MO9 C18 H21 N3 O7 F2 S1 RESIDUE MOA 43 CONECT C1 3 C16 O1 O2 CONECT C2 3 C3 C17 1H2 CONECT C3 3 C2 C4 C9 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 3 C5 O5 O6 CONECT C7 4 C12 1H7 2H7 3H7 CONECT C8 4 O3 1H8 2H8 3H8 CONECT C9 4 C3 1H9 2H9 3H9 CONECT C10 4 C11 O2 1H1O 2H10 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 1H17 2H17 CONECT O1 1 C1 CONECT O2 2 C1 C10 CONECT O3 2 C8 C13 CONECT O4 2 C15 1HO4 CONECT O5 2 C6 1HO5 CONECT O6 1 C6 CONECT 1H1O 1 C10 CONECT 2H10 1 C10 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H2 1 C2 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1HO5 1 O5 CONECT 1HO4 1 O4 END HET MOA 43 HETSYN MOA 6-(1,3-DIHYDRO-7-HYDROXY-5-METHOXY-4-METHYL-1- HETSYN 2 MOA OXOISOBENZOFURAN-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 3CH3 4 O3' 1H3 2H3 3H3 CONECT 5CH3 4 O5' 1H5 2H5 3H5 CONECT N1 2 C1 N1' CONECT N1' 2 C1' N1 CONECT O 1 C CONECT OXT 2 C HXT CONECT O3' 2 C3' 3CH3 CONECT O4' 2 C4' 'HO4 CONECT O5' 2 C5' 5CH3 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 1H3 13CH3 CONECT 2H3 13CH3 CONECT 3H3 13CH3 CONECT 1H5 15CH3 CONECT 2H5 15CH3 CONECT 3H5 15CH3 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 1H1 2H1 CONECT C2 4 C1 C3 N2 H2 CONECT N2 3 C2 1HN2 2HN2 CONECT C3 4 C2 N4 1H3 2H3 CONECT N4 3 C3 C4A C9A CONECT C4A 3 N4 C5 C8A CONECT C5 3 C4A C6 O5 CONECT O5 1 C5 CONECT C6 3 C5 C7 CM6 CONECT CM6 4 C6 1HM6 2HM6 3HM6 CONECT C7 3 C6 C8 N7 CONECT N7 3 C7 1HN7 2HN7 CONECT C8 3 C7 C8A O8 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 1H10 2H10 CONECT O10 2 C10 C11 CONECT C11 3 O10 N12 O11 CONECT O11 1 C11 CONECT N12 3 C11 1H12 2H12 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1HM6 1 CM6 CONECT 2HM6 1 CM6 CONECT 3HM6 1 CM6 CONECT 1HN7 1 N7 CONECT 2HN7 1 N7 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H12 1 N12 CONECT 2H12 1 N12 END HET MOC 38 HETNAM MOC CARBAMIC ACID 2,6-DIAMINO-5-METHYL-4,7-DIOXO-2,3,4,7- HETNAM 2 MOC TETRAHYDRO-1H-3A-AZA-CYCLOPENTA[A]INDEN-8-YLMETHYL HETNAM 3 MOC ESTER FORMUL MOC C14 H16 N4 O4 RESIDUE MOD 55 CONECT N2 3 CA 1HN2 2HN2 CONECT CA 4 N2 CB C9 HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB SD 1HG 2HG CONECT SD 2 CG CE CONECT CE 4 SD 1HE 2HE 3HE CONECT C9 4 CA O1 1H9 2H9 CONECT O1 2 C9 P1 CONECT P1 4 O1 O1S O2S O5* CONECT O1S 1 P1 CONECT O2S 2 P1 H2S CONECT O5* 2 P1 C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H2 CONECT C2* 4 C3* C1* O2* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H3 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 3HE 1 CE CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HA 1 CA CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H2S 1 O2S CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT H1 1 O2* CONECT H3* 1 C3* CONECT H2 1 O3* CONECT H8 1 C8 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H3 1 C2 END HET MOD 55 HETNAM MOD L-METHIONYL ADENYLATE FORMUL MOD C15 H25 N6 O7 P1 S1 RESIDUE MOE 12 CONECT O2* 1 CA* CONECT CA* 4 O2* CB* 1HA* 2HA* CONECT CB* 4 CA* OC* 1HB* 2HB* CONECT OC* 2 CB* CD* CONECT CD* 4 OC* 1HD* 2HD* 3HD* CONECT 1HA* 1 CA* CONECT 2HA* 1 CA* CONECT 1HB* 1 CB* CONECT 2HB* 1 CB* CONECT 1HD* 1 CD* CONECT 2HD* 1 CD* CONECT 3HD* 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 C32 C33 CONECT C33 3 C34 C30 H33 CONECT C32 3 C34 C29 H32 CONECT C29 3 C32 C26 C24 CONECT C26 4 C29 C20 1H26 2H26 CONECT C24 4 C29 C30 C31 C19 CONECT C30 3 C33 C24 H30 CONECT C31 4 C24 1H31 2H31 3H31 CONECT C19 4 C24 C14 CL25 C15 CONECT CL25 1 C19 CONECT C15 4 C19 O21 C7 H15 CONECT O21 2 C15 H21 CONECT C14 4 C19 C6 C20 H14 CONECT C20 4 C26 C14 1H20 2H20 CONECT C6 4 C14 C9 C2 H6 CONECT C9 4 C6 C3 1H9 2H9 CONECT C3 4 C9 C10 C1 H3 CONECT C10 4 C3 1H10 2H10 3H10 CONECT C2 4 C6 C7 C8 C1 CONECT C7 4 C15 C2 1H7 2H7 CONECT C8 4 C2 1H8 2H8 3H8 CONECT C1 4 C3 C2 O4 C5 CONECT C5 3 C1 O13 C12 CONECT O13 1 C5 CONECT C12 4 C5 CL18 1H12 2H12 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 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT H3 1 C3 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H6 1 C6 CONECT H14 1 C14 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT H15 1 C15 CONECT H21 1 O21 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT H22 1 C22 CONECT H27 1 C27 CONECT H28 1 C28 CONECT 1H12 1 C12 CONECT 2H12 1 C12 END HET MOF 65 HETNAM MOF MOMETASONE FUROATE FORMUL MOF C27 H30 O6 CL2 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 1H10 2H10 3H10 CONECT N2 3 C2 1HN2 2HN2 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 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 1H 2H 3H CONECT O 2 C HO CONECT 1H 1 C CONECT 2H 1 C CONECT 3H 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 H1 C10 CONECT C2 4 C3 C17 1H2 2H2 CONECT C3 3 C1 C2 C4 CONECT C4 3 C3 C5 C12 CONECT C5 4 C4 C6 C7 C13 CONECT C6 4 C5 C16 H6 C17 CONECT C7 4 C5 1H7 2H7 C8 CONECT C8 4 C7 1H8 2H8 N1 CONECT C9 41H9 2H9 3H9 N1 CONECT C10 3 C1 C11 H10 CONECT C11 3 C10 O1 C12 CONECT C12 3 C4 C11 O3 CONECT C13 4 C5 O3 H13 C14 CONECT C14 4 C13 H14 O2 C15 CONECT C15 3 C14 H15 C16 CONECT C16 3 C6 C15 H16 CONECT C17 4 C2 C6 H17 N1 CONECT N1 3 C8 C9 C17 CONECT O1 2 C11 HO1 CONECT O2 2 C14 HO2 CONECT O3 2 C12 C13 CONECT HO1 1 O1 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HO2 1 O2 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H6 1 C6 CONECT H17 1 C17 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H1 1 C1 CONECT H10 1 C10 CONECT 1H2 1 C2 CONECT 2H2 1 C2 END HET MOI 40 HETSYN MOI MORPHINE, (5A,6A)-7,8-DIDEHYDRO-4,5-EPOXY-17- HETSYN 2 MOI METHYLMORPHINIAN-3,6-DIOL, MORPHIUM, MORPHIA, HETSYN 3 MOI DOLCONTIN, DUROMORPH, MORPHINA, NEPENTHE HETNAM MOI (7R,7AS,12BS)-3-METHYL-2,3,4,4A,7,7A-HEXAHYDRO-1H-4, HETNAM 2 MOI 12-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 1HN1 2HN1 CONECT N2 3 N3 C8 C14 CONECT N3 3 N2 C11 C12 CONECT O1 1 C8 CONECT C7 4 C1 C9 1H7 2H7 CONECT C8 3 N2 O1 C9 CONECT C9 4 N1 C7 C8 C10 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 N3 C10 1H11 2H11 CONECT C12 4 N3 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 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 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 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 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 1H5 2H5 CONECT C6 4 N2 C10 1H6 2H6 CONECT C7 3 N3 N11 N12 CONECT C8 3 N4 N11 S13 CONECT C9 4 C5 N14 1H9 2H9 CONECT C10 4 C6 N14 1H10 2H10 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 1H15 2H15 CONECT C16 4 S13 C18 1H16 2H16 CONECT C17 4 C15 C19 1H17 2H17 CONECT C18 4 C16 C20 1H18 2H18 CONECT C19 3 C17 C21 C22 CONECT C20 4 C18 2H20 C23 1H20 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 3CL3 CONECT 3CL3 1 C32 CONECT H31 1 O31 CONECT H25 1 C25 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H24 1 C24 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H12 1 N12 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H14 1 N14 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H26 1 C26 END HET MON 62 HETNAM MON 4-(2-{[4-{[3-(4-CHLOROPHENYL)PROPYL]SULFANYL}-6-(1- HETNAM 2 MON PIPERAZINYL)-1,3,5-TRIAZIN-2-YL]AMINO}ETHYL)PHENOL FORMUL MON C24 H29 N6 O1 CL1 S1 RESIDUE MOO 5 CONECT MO 4 O1 O2 O3 O4 CONECT O1 1MO CONECT O2 1MO CONECT O3 1MO CONECT O4 1MO END HET MOO 5 HETSYN MOO MOLYBDATE HETNAM MOO MOLYBDATE ION FORMUL MOO O4 MO1 2- RESIDUE MOP 19 CONECT C1 3 C2 O1 H1 CONECT O1 1 C1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 CM4 H4 CONECT C5 4 C4 1H5 2H5 3H5 CONECT CM4 4 C4 1HM4 2HM4 3HM4 CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT 1HM4 1 CM4 CONECT 2HM4 1 CM4 CONECT 3HM4 1 CM4 END HET MOP 19 HETNAM MOP 4-METHYLPENTANAL FORMUL MOP C6 H12 O1 RESIDUE MOQ 118 CONECT N1 3 C21 C1 HN1 CONECT C1 4 N1 C2 C3 H1 CONECT C2 3 C1 O1 O3 CONECT O1 1 C2 CONECT C3 4 C1 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 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 1H6 2H6 3H6 CONECT C7 4 N2 C8 C9 H7 CONECT C8 3 C7 N3 O4 CONECT O4 1 C8 CONECT C9 4 C7 C10 1H9 2H9 CONECT C10 4 C9 1H10 2H10 3H10 CONECT C11 3 O5 O6 C12 CONECT O5 1 C11 CONECT O6 2 C11 HO6 CONECT C12 4 C11 C13 N3 H12 CONECT N3 3 C8 C12 HN3 CONECT C13 4 C12 C14 C15 H13 CONECT C14 3 C13 N4 O7 CONECT O7 1 C14 CONECT C15 4 C13 1H15 2H15 3H15 CONECT C16 4 C17 C18 N4 H16 CONECT C17 3 C16 O8 N5 CONECT O8 1 C17 CONECT C18 4 C16 C20 C19 H18 CONECT C19 4 C18 1H19 2H19 3H19 CONECT C20 4 C18 1H20 2H20 3H20 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 1H23 2H23 3H23 CONECT C24 4 C22 C25 N5 H24 CONECT N5 3 C17 C24 HN5 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C29 C28 H27 CONECT C28 4 C27 1H28 2H28 3H28 CONECT C29 4 C27 C30 1H29 2H29 CONECT C30 4 C29 C32 C31 H30 CONECT C31 4 C30 1H31 2H31 3H31 CONECT C32 4 C30 O10 C34 H32 CONECT O10 2 C32 C33 CONECT C33 4 O10 1H33 2H33 3H33 CONECT C34 4 C32 C35 1H34 2H34 CONECT C35 3 C34 C40 C36 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 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT HO3 1 O3 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT HO6 1 O6 CONECT H12 1 C12 CONECT HN3 1 N3 CONECT H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT HN4 1 N4 CONECT H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT H24 1 C24 CONECT HN5 1 N5 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT H40 1 C40 CONECT H39 1 C39 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H36 1 C36 END HET MOQ 118 HETSYN MOQ (2S,5R,6S,9S,12S,13S,16R)-2-ETHYL-9-ISOPROPYL-12-((5S, HETSYN 2 MOQ 6S)-6-METHOXY-3,5-DIMETHYL-7-PHENYLHEPTYL)-1,6,13- HETSYN 3 MOQ TRIMETHYL-3,7,10,14,19-PENTAOXO-1,4,8,11,15- HETSYN 4 MOQ PENTAAZACYCLONONADECANE-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 1H2 2H2 CONECT C3 4 C2 N4 1H3 2H3 CONECT N4 3 C3 C5 C CONECT C5 4 N4 C6 1H5 2H5 CONECT C6 4 O1 C5 1H6 2H6 CONECT C 3 N4 O H CONECT O 1 C CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 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 O2 O1 CONECT S 2MO H1 CONECT O1 1MO CONECT O2 1MO CONECT H1 1 S END HET MOS 5 HETNAM MOS DIOXOTHIOMOLYBDENUM(VI) ION FORMUL MOS H1 O2 MO1 S1 RESIDUE MOT 54 CONECT N1 2 C2 C8A CONECT C2 3 N1 N3 NA2 CONECT NA2 3 C2 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C4A NA4 CONECT NA4 3 C4 1HN4 2HN4 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 1H9 2H9 CONECT N10 3 C9 C14 CM CONECT CM 4 N10 1HM 2HM 3HM 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 N O CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CT HA CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD 2HOE CONECT 1HN2 1 NA2 CONECT 2HN2 1 NA2 CONECT 1HN4 1 NA4 CONECT 2HN4 1 NA4 CONECT H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 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 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 2HOE 1 OE2 END HET MOT 54 HETNAM MOT N-[4-[(2,4-DIAMINOFURO[2,3D]PYRIMIDIN-5-YL)METHYL] HETNAM 2 MOT METHYLAMINO]-BENZOYL]-L-GLUTAMATE FORMUL MOT C20 H22 N6 O6 RESIDUE MOU 103 CONECT C 4 O3 O C32 C31 CONECT O 2 C C1 CONECT C1 3 O C2 O37 CONECT C2 4 C1 C38 H2 O3 CONECT O3 2 C C2 CONECT C4 3 C5 C20 C9 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 C7 C10 H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C14 C11 C9 CONECT C9 4 C4 C8 C10 C23 CONECT C10 4 C6 C9 C26 C13 CONECT C11 3 C8 H11 O12 CONECT O12 1 C11 CONECT C13 4 C10 1H13 2H13 C15 CONECT C14 4 C8 C18 C15 H14 CONECT C15 4 C13 C14 H15 C16 CONECT C16 4 C15 H16 C19 C17 CONECT C17 4 C16 1H17 2H17 C18 CONECT C18 4 C14 C17 1H18 2H18 CONECT C19 4 C16 1H19 2H19 3H19 CONECT C20 4 C4 H20 C21 C22 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C22 4 C20 1H22 2H22 3H22 CONECT C23 3 C9 O24 O25 CONECT O24 1 C23 CONECT O25 2 C23 H25 CONECT C26 4 C10 O27 1H26 2H26 CONECT O27 2 C26 C28 CONECT C28 4 O27 C32 H28 O29 CONECT O29 2 C28 C30 CONECT C30 4 O29 H30 C34 C31 CONECT C31 4 C C30 H31 O35 CONECT C32 4 C C28 H32 O33 CONECT O33 2 C32 H33 CONECT C34 4 C30 1H34 2H34 3H34 CONECT O35 2 C31 C36 CONECT C36 4 O35 1H36 2H36 3H36 CONECT O37 1 C1 CONECT C38 4 C2 C39 1H38 2H38 CONECT C39 4 C38 C40 1H39 2H39 CONECT C40 4 C39 C41 1H40 2H40 CONECT C41 4 C40 C42 1H41 2H41 CONECT C42 4 C41 C43 1H42 2H42 CONECT C43 4 C42 C44 1H43 2H43 CONECT C44 4 C43 C45 1H44 2H44 CONECT C45 3 C44 O46 O47 CONECT O46 2 C45 H46 CONECT O47 1 C45 CONECT H46 1 O46 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT H2 1 C2 CONECT H32 1 C32 CONECT H33 1 O33 CONECT H28 1 C28 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H14 1 C14 CONECT H11 1 C11 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT H25 1 O25 CONECT H30 1 C30 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT H31 1 C31 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 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- HETNAM 2 MOU CARBOXYHEPTYL)-6-HYDROXY-10-METHOXY-9-METHYL-3-OXO-1, HETNAM 3 MOU 4,8-TRIOXASPIRO[4.5]DEC-7-YL]OXY}METHYL)-9-FORMYL-13- HETNAM 4 MOU ISOPROPYL-5-METHYLTETRACYCLO[7.4.0.02,11.04.8]TRIDEC- HETNAM 5 MOU 12-ENE-1-CARBOXYLIC 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 1H62 2H62 3H62 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 1H5 2H5 CONECT C6 3 C7 C5 C9 CONECT C9 4 C6 1H9 2H9 3H9 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 H3 1 C3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT H82 1 O82 CONECT 1H62 1 C62 CONECT 2H62 1 C62 CONECT 3H62 1 C62 CONECT HN2 1 N2 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H26 1 O26 CONECT H31 1 O31 END HET MOX 47 HETSYN MOX MOXALACTAM DERIVATIVE HETNAM MOX 7-METHOXY-3-METHYL-7-(3-METHYL-2-PHENYL-BUT-3- HETNAM 2 MOX ENOYLAMINO)-8-OXO-5-OXA-1-AZA-BICYCLO[4.2.0]OCT-2-ENE- HETNAM 3 MOX 2-CARBOXYLIC ACID FORMUL MOX C18 H18 N2 O9 RESIDUE MP1 83 CONECT CU 4 N1 N2 N3 N4 CONECT C1 4 N1 1H1 2H1 3H1 CONECT N1 4CU 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 1H16 2H16 3H16 CONECT C17 4 C13 C18 1H17 2H17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT N2 3CU 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 1H26 2H26 3H26 CONECT C27 4 C23 C28 1H27 2H27 CONECT C28 4 C27 1H28 2H28 3H28 CONECT N3 3CU 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 1H36 2H36 3H36 CONECT C37 4 C33 C38 1H37 2H37 CONECT C38 4 C37 C39 1H38 2H38 CONECT C39 3 C38 O31 O32 CONECT O31 2 C39 HO31 CONECT O32 1 C39 CONECT N4 3CU 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 1H46 2H46 3H46 CONECT C47 4 C42 C48 1H47 2H47 CONECT C48 4 C47 C49 1H48 2H48 CONECT C49 3 C48 O41 O42 CONECT O41 2 C49 HO41 CONECT O42 1 C49 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H15 1 C15 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT H25 1 C25 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT HO31 1 O31 CONECT H35 1 C35 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 3H46 1 C46 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT HO41 1 O41 CONECT H45 1 C45 END HET MP1 83 HETNAM MP1 N-METHYLMESOPORPHYRIN CONTAINING COPPER FORMUL MP1 C35 H39 N4 O4 CU1 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 1H3 2H3 CONECT OPC 2 C3 PC CONECT PC 4 OPC OC1 OC2 OC3 CONECT OC1 1 PC CONECT OC2 2 PC 2HOC CONECT OC3 2 PC 3HOC CONECT HO2 1 O2 CONECT H2 1 C2 CONECT HO 1 OH CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 2HOC 1 OC2 CONECT 3HOC 1 OC3 END HET MP3 18 HETNAM MP3 3-PHOSPHOGLYCERIC ACID FORMUL MP3 C3 H7 O7 P1 RESIDUE MP5 24 CONECT C1 3 C3 C6 C2 CONECT C2 3 C1 N2 N1 CONECT C3 4 C1 O1 1H3 2H3 CONECT N1 3 C2 1HN1 2HN1 CONECT N2 2 C2 C4 CONECT C4 3 N2 N3 C5 CONECT C5 4 C4 1H5 2H5 3H5 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 HO2 1 O2 CONECT HO4 1 O4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H6 1 C6 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 END HET MP5 24 HETNAM MP5 (4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL DIHYDROGEN HETNAM 2 MP5 PHOSPHATE FORMUL MP5 C6 H10 N3 O4 P1 RESIDUE MPA 51 CONECT C1 4 C2 P1 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 1H6 2H6 3H6 CONECT C7 4 C8 C12 O1 H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 C13 H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C7 C11 C14 H12 CONECT C13 4 C9 1H13 2H13 3H13 CONECT C14 4 C12 C15 C16 H14 CONECT C15 4 C14 1H15 2H15 3H15 CONECT C16 4 C14 1H16 2H16 3H16 CONECT O1 2 C7 P1 CONECT O2 1 P1 CONECT P1 3 C1 O1 O2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 END HET MPA 51 HETNAM MPA (1R)-MENTHYL HEXYL PHOSPHONATE GROUP FORMUL MPA C16 H32 O2 P1 RESIDUE MPB 19 CONECT C 3 C1 O1 O2 CONECT O1 1 C CONECT O2 2 C CM CONECT CM 4 O2 1HM 2HM 3HM 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 H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM CONECT HO4 1 O4 END HET MPB 19 HETNAM MPB 4-HYDROXY-BENZOIC ACID METHYL ESTER FORMUL MPB C8 H8 O3 RESIDUE MPC 51 CONECT C1 4 C2 P1 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 1H6 2H6 3H6 CONECT C7 4 C8 C12 O1 H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 C13 H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C7 C11 C14 H12 CONECT C13 4 C9 1H13 2H13 3H13 CONECT C14 4 C12 C15 C16 H14 CONECT C15 4 C14 1H15 2H15 3H15 CONECT C16 4 C14 1H16 2H16 3H16 CONECT O1 2 C7 P1 CONECT O2 1 P1 CONECT P1 3 C1 O1 O2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 END HET MPC 51 HETNAM MPC (1S)-MENTHYL HEXYL PHOSPHONATE GROUP FORMUL MPC C16 H32 O2 P1 RESIDUE MPD 22 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 C3 CM O2 CONECT O2 2 C2 HO2 CONECT CM 4 C2 1HM 2HM 3HM CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 1H5 2H5 3H5 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT HO2 1 O2 CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 END HET MPD 22 HETNAM MPD 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 1H3 2H3 CONECT C2 4 C3 S1 1H2 2H2 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 H1 1 S1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H5 1 N5 CONECT H6 1 C6 CONECT H8 1 O8 CONECT H11 1 C11 CONECT H12 1 N12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 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 2H2 1H2 CONECT C3 4 C2 C4 2H3 1H3 CONECT C4 4 C3 C5 2H4 1H4 CONECT C5 4 C4 C6 2H5 1H5 CONECT C6 4 C5 C7 2H6 1H6 CONECT C7 4 C6 C8 2H7 1H7 CONECT C8 4 C7 C9 2H8 1H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 2H11 1H11 CONECT C12 4 C11 C13 2H12 1H12 CONECT C13 4 C12 C14 2H13 1H13 CONECT C14 4 C13 C15 2H14 1H14 CONECT C15 4 C14 C16 2H15 1H15 CONECT C16 4 C15 C17 2H16 1H16 CONECT C17 4 C16 C18 2H17 1H17 CONECT C18 4 C17 3H18 2H18 1H18 CONECT O1 2 C1 1C11 CONECT C1 4 C2 O1 2H1 1H1 CONECT O11 11C11 CONECT 1C12 4 O2 C21 1C11 H12 CONECT O2 21C12 H2 CONECT C21 41C12 O3 2H21 1H21 CONECT O3 2 C21 H3 CONECT 1C11 3 O1 O11 1C12 CONECT 2H2 1 C2 CONECT 1H2 1 C2 CONECT 2H3 1 C3 CONECT 1H3 1 C3 CONECT 2H4 1 C4 CONECT 1H4 1 C4 CONECT 2H5 1 C5 CONECT 1H5 1 C5 CONECT 2H6 1 C6 CONECT 1H6 1 C6 CONECT 2H7 1 C7 CONECT 1H7 1 C7 CONECT 2H8 1 C8 CONECT 1H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT 2H11 1 C11 CONECT 1H11 1 C11 CONECT 2H12 1 C12 CONECT 1H12 1 C12 CONECT 2H13 1 C13 CONECT 1H13 1 C13 CONECT 2H14 1 C14 CONECT 1H14 1 C14 CONECT 2H15 1 C15 CONECT 1H15 1 C15 CONECT 2H16 1 C16 CONECT 1H16 1 C16 CONECT 2H17 1 C17 CONECT 1H17 1 C17 CONECT 3H18 1 C18 CONECT 2H18 1 C18 CONECT 1H18 1 C18 CONECT 2H1 1 C1 CONECT 1H1 1 C1 CONECT H12 11C12 CONECT H2 1 O2 CONECT 2H21 1 C21 CONECT 1H21 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 P CB HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB SD 1HG 2HG CONECT SD 2 CG CE CONECT CE 4 SD 1HE 2HE 3HE 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 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 3HE 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 P CB HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB SD 1HG 2HG CONECT SD 2 CG CE CONECT CE 4 SD 1HE 2HE 3HE 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 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 3HE 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 2HOP CONECT O3P 2 P 3HOP CONECT O4P 2 P C5A CONECT C5A 4 O4P C5 1H5 2H5 CONECT C5 3 C5A C4 C6 CONECT N1 3 C1 C2 C6 CONECT C1 4 N1 1H1 2H1 3H1 CONECT C6 3 C5 N1 H6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 1H2 2H2 3H2 CONECT C3 3 C2 C4 O3 CONECT O3 2 C3 HO3 CONECT C4 3 C5 C3 C4A CONECT C4A 3 C4 O H CONECT O 1 C4A CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5 1 C5A CONECT 2H5 1 C5A CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H6 1 C6 CONECT 1H2 1 C2A CONECT 2H2 1 C2A CONECT 3H2 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 CH4A CONECT C2 3 C3 N1 C2A CONECT C6 3 C5 N1 HC6 CONECT O1 2 C3 HO1 CONECT C5A 4 C5 O2 1H5A 2H5A CONECT N2 2 C4A C CONECT N1 2 C2 C6 CONECT C2A 4 C2 1H2A 2H2A 3H2A CONECT O2 2 C5A P1 CONECT C 4 N2 CA2 CA1 P2 CONECT P1 4 O2 O3 O5 O4 CONECT CA2 4 C CA3 1HA2 2HA2 CONECT CA1 4 C 1HA1 2HA1 3HA1 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 1HA3 2HA3 3HA3 CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT HO5 1 O5 CONECT HO4 1 O4 CONECT HO8 1 O8 CONECT HO6 1 O6 CONECT HO1 1 O1 CONECT HC6 1 C6 CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 1HA2 1 CA2 CONECT 2HA2 1 CA2 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT 3HA3 1 CA3 CONECT 1HA1 1 CA1 CONECT 2HA1 1 CA1 CONECT 3HA1 1 CA1 CONECT CH4A 1 C4A END HET MPM 44 HETNAM MPM (1R)-1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY) HETNAM 2 MPM METHYL]PYRIDIN-4-YL}METHYLENE)AMINO]-1- HETNAM 3 MPM METHYLPROPYLPHOSPHONIC ACID FORMUL MPM C12 H20 N2 O8 P2 RESIDUE MPN 36 CONECT O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O4' CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O4' 2 P C4' CONECT C4' 4 O4' C3' 1H4' 2H4' 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 1H2 2H2 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H4' 1 C4' CONECT 2H4' 1 C4' CONECT H3' 1 C3' CONECT H6 1 C6 CONECT H7 1 C7 CONECT H5 1 N5 CONECT H8 1 N8 CONECT H1 1 N1 CONECT 1H2 1 N2 CONECT 2H2 1 N2 END HET MPN 36 HETNAM MPN PHOSPHORIC ACID MONO-(2-AMINO-4-OXO-5,6-DITHIOXO-1,5, HETNAM 2 MPN 6,7,8A,9,10,10A-OCTAHYDRO-4H-8-OXA-1,3,9,10-TETRAAZA- HETNAM 3 MPN ANTHRACEN-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 1H1 2H1 CONECT O3 2 S1 HO3 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 N1 C2 1H3 2H3 CONECT C4 4 N1 C5 1H4 2H4 CONECT C5 4 O4 C4 1H5 2H5 CONECT C6 4 O4 C7 1H6 2H6 CONECT C7 4 N1 C6 1H7 2H7 CONECT HO3 1 O3 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 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 1HA 2HA CONECT C 3 CA OT1 OT2 CONECT OT1 1 C CONECT OT2 2 C HO2 CONECT CB 4 CA CG 1HB 2HB 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 1HEA 2HEA 3HEA CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OZA CONECT OZA 2 CZ CZA CONECT CZA 4 OZA 1HZA 2HZA 3HZA CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT HO2 1 OT2 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HEA 1 CEA CONECT 2HEA 1 CEA CONECT 3HEA 1 CEA CONECT 1HZA 1 CZA CONECT 2HZA 1 CZA CONECT 3HZA 1 CZA CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 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 1HM 2HM 3HM CONECT CA 4 N CG C 1HA CONECT CG 3 CA CD1 CD2 CONECT CD1 3 CG CE1 1HD1 CONECT CD2 3 CG CE2 1HD2 CONECT CE1 3 CD1 CZ 1HE1 CONECT CE2 3 CD2 CZ 1HE2 CONECT CZ 3 CE1 CE2 1HZ CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HD2 1 CD2 CONECT 1HE2 1 CE2 CONECT 1HZ 1 CZ CONECT 1HE1 1 CE1 CONECT 1HD1 1 CD1 CONECT 1HA 1 CA CONECT H 1 N CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM 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 C2 O H1 CONECT O 1 C1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 S3 1H3 2H3 CONECT S3 2 C3 HS3 CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 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 1HM 2HM 3HM CONECT P 4 CM O1 O2 H CONECT O1 1 P CONECT O2 2 P HO2 CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 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 1HA 2HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG 1HB 2HB CONECT SG 2 CB HG CONECT OXT 2 C HXT CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 MPX 40 CONECT C1 3 C6 C2 S7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N10 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N10 3 C4 C16 H10 CONECT C16 3 N10 N17 S25 CONECT S25 1 C16 CONECT N17 3 C16 N18 H17 CONECT N18 3 N17 C19 C23 CONECT C23 4 N18 C22 1H23 2H23 CONECT C22 4 C23 N21 1H22 2H22 CONECT N21 3 C22 C24 C20 CONECT C24 4 N21 1H24 2H24 3H24 CONECT C20 4 N21 C19 1H20 2H20 CONECT C19 4 N18 C20 1H19 2H19 CONECT S7 4 C1 N15 O14 O13 CONECT N15 3 S7 1H15 2H15 CONECT O14 1 S7 CONECT O13 1 S7 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H17 1 N17 CONECT H10 1 N10 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT 1H15 1 N15 CONECT 2H15 1 N15 END HET MPX 40 HETNAM MPX 4-({[(4-METHYLPIPERAZIN-1-YL)AMINO]CARBONOTHIOYL} HETNAM 2 MPX AMINO)BENZENESULFONAMIDE FORMUL MPX C12 H19 N5 O2 S2 RESIDUE MPY 68 CONECT N1 3 C16 C25 C15 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 H9 C10 CONECT C10 3 C9 H10 C24 CONECT C11 3 H11 C12 C24 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 1H18 2H18 C19 CONECT C19 4 C18 1H19 2H19 N20 CONECT N20 3 C19 C23 C21 CONECT C21 4 N20 C22 1H21 2H21 CONECT C22 4 N17 C21 1H22 2H22 CONECT C23 4 N20 1H23 2H23 3H23 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 1H32 2H32 CONECT C33 3 C29 C35 H33 CONECT C34 4 C29 C37 1H34 2H34 CONECT C35 3 C31 C33 H35 CONECT C36 4 C32 1H36 2H36 3H36 CONECT C37 4 C34 1H37 2H37 3H37 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 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT H30 1 N30 CONECT H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 END HET MPY 68 HETNAM MPY (3E)-N-(2,6-DIETHYLPHENYL)-3-{[4-(4-METHYLPIPERAZIN-1- HETNAM 2 MPY YL)BENZOYL]IMINO}PYRROLO[3,4-C]PYRAZOLE-5(3H)- HETNAM 3 MPY CARBOXAMIDE FORMUL MPY C28 H31 N7 O2 RESIDUE MPZ 65 CONECT O16 1 C15 CONECT C15 3 O16 C14 N17 CONECT C14 3 C15 C11 C13 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 1H08 2H08 CONECT N07 3 C08 C04 C06 CONECT C06 4 N07 C05 1H06 2H06 CONECT C05 4 C06 NP2 1H05 2H05 CONECT C04 4 N07 C03 1H04 2H04 CONECT C03 4 C04 NP2 1H03 2H03 CONECT NP2 3 C05 C03 C01 CONECT C01 4 NP2 1H01 2H01 3H01 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 1H01 1 C01 CONECT 2H01 1 C01 CONECT 3H01 1 C01 CONECT 1H03 1 C03 CONECT 2H03 1 C03 CONECT 1H04 1 C04 CONECT 2H04 1 C04 CONECT 1H06 1 C06 CONECT 2H06 1 C06 CONECT 1H05 1 C05 CONECT 2H05 1 C05 CONECT 1H08 1 C08 CONECT 2H08 1 C08 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H12 1 C12 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- HETSYN 2 MPZ PYRIDINYL)-2-PYRIMIDINYL]AMINO]PHENYL]-BENZAMIDE HETNAM MPZ 4-[(4-METHYLPIPERAZIN-1-YL)METHYL]-N-{3-[(4-PYRIDIN-3- HETNAM 2 MPZ YLPYRIMIDIN-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 1H20 2H20 CONECT N19 3 C20 1HN9 2HN9 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 1HN9 1 N19 CONECT 2HN9 1 N19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT HC4 1 C4 CONECT HC3 1 C3 CONECT HC2 1 C2 CONECT HC1 1 C1 CONECT HC12 1 C12 CONECT HC13 1 C13 CONECT HC22 1 C22 CONECT HC21 1 C21 CONECT HC19 1 C19 CONECT HC18 1 C18 CONECT HC17 1 C17 CONECT HC28 1 C28 CONECT HC27 1 C27 CONECT HC26 1 C26 CONECT HC25 1 C25 CONECT HC24 1 C24 END HET MQ0 48 HETSYN MQ0 CYANOCINNOLINE HETNAM MQ0 (3-AMINOMETHYL-CINNOLIN-4-YL)-(3,3-DIPHENYL- HETNAM 2 MQ0 ALLYLIDENE)-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 1H7 2H7 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 1H14 2H14 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 1H33 2H33 3H33 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H8 1 C8 CONECT 1H7 1 N7 CONECT 2H7 1 N7 CONECT 1H14 1 N14 CONECT 2H14 1 N14 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 1H2M 2H2M 3H2M 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 1H11 2H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C13 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C19 4 C18 1H19 2H19 3H19 CONECT C20 4 C18 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 4 C23 1H24 2H24 3H24 CONECT C25 4 C23 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C30 CONECT C29 4 C28 1H29 2H29 3H29 CONECT C30 4 C28 C31 1H30 2H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 C35 CONECT C34 4 C33 1H34 2H34 3H34 CONECT C35 4 C33 C36 1H35 2H35 CONECT C36 4 C35 C37 1H36 2H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 C40 CONECT C39 4 C38 1H39 2H39 3H39 CONECT C40 4 C38 C41 1H40 2H40 CONECT C41 4 C40 C42 1H41 2H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 C45 CONECT C44 4 C43 1H44 2H44 3H44 CONECT C45 4 C43 1H45 2H45 3H45 CONECT 1H2M 1 C2M CONECT 2H2M 1 C2M CONECT 3H2M 1 C2M CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H22 1 C22 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H27 1 C27 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT H32 1 C32 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT H37 1 C37 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT H42 1 C42 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 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 1H2M 2H2M 3H2M 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 1H6 CONECT C7 3 C6 C8 1H7 CONECT C8 3 C7 C9 1H8 CONECT C9 3 C8 C10 1H9 CONECT C10 3 C1 C5 C9 CONECT C11 4 C3 C12 1H11 2H11 CONECT C12 3 C11 C13 1H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C13 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 3 C16 C18 1H17 CONECT C18 3 C17 C19 C20 CONECT C19 4 C18 1H19 2H19 3H19 CONECT C20 4 C18 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 3 C21 C23 1H22 CONECT C23 3 C22 C24 C25 CONECT C24 4 C23 1H24 2H24 3H24 CONECT C25 4 C23 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 3 C26 C28 1H27 CONECT C28 3 C27 C29 C30 CONECT C29 4 C28 1H29 2H29 3H29 CONECT C30 4 C28 C31 1H30 2H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 3 C31 C33 1H32 CONECT C33 3 C32 C34 C35 CONECT C34 4 C33 1H34 2H34 3H34 CONECT C35 4 C33 C36 1H35 2H35 CONECT C36 4 C35 C37 1H36 2H36 CONECT C37 3 C36 C38 1H37 CONECT C38 3 C37 C39 C40 CONECT C39 4 C38 1H39 2H39 3H39 CONECT C40 4 C38 C41 1H40 2H40 CONECT C41 4 C40 C42 1H41 2H41 CONECT C42 3 C41 C43 1H42 CONECT C43 3 C42 C44 C45 CONECT C44 4 C43 C46 1H44 2H44 CONECT C45 4 C43 1H45 2H45 3H45 CONECT C46 4 C44 C47 1H46 2H46 CONECT C47 3 C46 C48 1H47 CONECT C48 3 C47 C49 C50 CONECT C49 4 C48 1H49 2H49 3H49 CONECT C50 4 C48 1H50 2H50 3H50 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 3H49 1 C49 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT 3H50 1 C50 CONECT 1H47 1 C47 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 1 C45 CONECT 1H42 1 C42 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT 1H37 1 C37 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT 1H32 1 C32 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H2M 1 C2M CONECT 2H2M 1 C2M CONECT 3H2M 1 C2M CONECT 1H9 1 C9 CONECT 1H8 1 C8 CONECT 1H7 1 C7 CONECT 1H6 1 C6 END HET MQ8 125 HETSYN MQ8 2-METHYL-3-(3,7,11,15,19,23,27,31-OCTAMETHYL- HETSYN 2 MQ8 DOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL)-[1,4] HETSYN 3 MQ8 NAPTHOQUINONE HETNAM MQ8 MENAQUINONE 8 FORMUL MQ8 C51 H72 O2 RESIDUE MQ9 138 CONECT C5 3 C5M C4 C6 CONECT C5M 4 C5 3H5M 2H5M 1H5M 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 2H7 1H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 4 C9 3H10 2H10 1H10 CONECT C11 4 C9 C12 2H11 1H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 4 C14 3H15 2H15 1H15 CONECT C16 4 C14 C17 2H16 1H16 CONECT C17 4 C16 C18 2H17 1H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C21 CONECT C20 4 C19 3H20 2H20 1H20 CONECT C21 4 C19 C22 2H21 1H21 CONECT C22 4 C21 C23 2H22 1H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C26 CONECT C25 4 C24 3H25 2H25 1H25 CONECT C26 4 C24 C27 2H26 1H26 CONECT C27 4 C26 C28 2H27 1H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 4 C29 3H30 2H30 1H30 CONECT C31 4 C29 C32 2H31 1H31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 C36 CONECT C35 4 C34 3H35 2H35 1H35 CONECT C36 4 C34 C37 2H36 1H36 CONECT C37 4 C36 C38 2H37 1H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 C41 CONECT C40 4 C39 3H40 2H40 1H40 CONECT C41 4 C39 C42 2H41 1H41 CONECT C42 4 C41 C43 2H42 1H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 C46 CONECT C45 4 C44 3H45 2H45 1H45 CONECT C46 4 C44 C47 2H46 1H46 CONECT C47 4 C46 C48 2H47 1H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C50 C51 CONECT C50 4 C49 3H50 2H50 1H50 CONECT C51 4 C49 3H51 2H51 1H51 CONECT 3H5M 1 C5M CONECT 2H5M 1 C5M CONECT 1H5M 1 C5M CONECT H3A 1 C3A CONECT H3B 1 C3B CONECT H3C 1 C3C CONECT H3D 1 C3D CONECT 2H7 1 C7 CONECT 1H7 1 C7 CONECT H8 1 C8 CONECT 3H10 1 C10 CONECT 2H10 1 C10 CONECT 1H10 1 C10 CONECT 2H11 1 C11 CONECT 1H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 3H15 1 C15 CONECT 2H15 1 C15 CONECT 1H15 1 C15 CONECT 2H16 1 C16 CONECT 1H16 1 C16 CONECT 2H17 1 C17 CONECT 1H17 1 C17 CONECT H18 1 C18 CONECT 3H20 1 C20 CONECT 2H20 1 C20 CONECT 1H20 1 C20 CONECT 2H21 1 C21 CONECT 1H21 1 C21 CONECT 2H22 1 C22 CONECT 1H22 1 C22 CONECT H23 1 C23 CONECT 3H25 1 C25 CONECT 2H25 1 C25 CONECT 1H25 1 C25 CONECT 2H26 1 C26 CONECT 1H26 1 C26 CONECT 2H27 1 C27 CONECT 1H27 1 C27 CONECT H28 1 C28 CONECT 3H30 1 C30 CONECT 2H30 1 C30 CONECT 1H30 1 C30 CONECT 2H31 1 C31 CONECT 1H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H33 1 C33 CONECT 3H35 1 C35 CONECT 2H35 1 C35 CONECT 1H35 1 C35 CONECT 2H36 1 C36 CONECT 1H36 1 C36 CONECT 2H37 1 C37 CONECT 1H37 1 C37 CONECT H38 1 C38 CONECT 3H40 1 C40 CONECT 2H40 1 C40 CONECT 1H40 1 C40 CONECT 2H41 1 C41 CONECT 1H41 1 C41 CONECT 2H42 1 C42 CONECT 1H42 1 C42 CONECT H43 1 C43 CONECT 3H45 1 C45 CONECT 2H45 1 C45 CONECT 1H45 1 C45 CONECT 2H46 1 C46 CONECT 1H46 1 C46 CONECT 2H47 1 C47 CONECT 1H47 1 C47 CONECT H48 1 C48 CONECT 3H50 1 C50 CONECT 2H50 1 C50 CONECT 1H50 1 C50 CONECT 3H51 1 C51 CONECT 2H51 1 C51 CONECT 1H51 1 C51 END HET MQ9 138 HETNAM MQ9 MENAQUINONE-9 FORMUL MQ9 C56 H80 O2 RESIDUE MQD 23 CONECT C1 4 C2 1H1C 2H1C 3H1C CONECT C2 4 C1 O2 CM C3 CONECT O2 2 C2 H2 CONECT CM 4 C2 O6 1HMC 2HMC CONECT C3 4 C2 C4 1H3C 2H3C CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HA CONECT C5 4 C4 1H5C 2H5C 3H5C CONECT O6 2 CM H6 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 3H1C 1 C1 CONECT H2 1 O2 CONECT 1HMC 1 CM CONECT 2HMC 1 CM CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT H6 1 O6 CONECT H4 1 C4 CONECT HA 1 O4 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT 3H5C 1 C5 END HET MQD 23 HETNAM MQD 2-METHYLPENTANE-1,2,4-TRIOL FORMUL MQD C6 H14 O3 RESIDUE MQI 22 CONECT S 3 C8 O1 O2 CONECT O1 1 S CONECT O2 1 S CONECT C1 3 C2 H1 N 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 1H10 2H10 3H10 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 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 END HET MQI 22 HETNAM MQI 2-METHYL-8-QUINOLINESULFONYL FORMUL MQI C10 H8 N1 O2 S1 RESIDUE MQQ 83 CONECT N3 3 C4 C11 C2 CONECT O6 2 C5 C3 CONECT C2 4 N3 C3 1H2 2H2 CONECT C3 4 O6 C2 1H3 2H3 CONECT C4 4 N3 C5 1H4 2H4 CONECT C5 4 O6 C4 1H5 2H5 CONECT C11 3 N3 N1 O1 CONECT O1 1 C11 CONECT N1 3 C11 CA HN1 CONECT CA 4 N1 CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB SD 1HG 2HG CONECT SD 4 CG CE O3 O2 CONECT CE 3 SD CD2 CD1 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 1HM 2HM CONECT N2 3 C CA1 HN2 CONECT CA1 4 N2 CT CB3 HA1 CONECT CB3 4 CA1 CB2 1HB3 2HB3 CONECT CG1 3 CB2 1CD1 1CD2 CONECT 1CD1 3 CG1 CE1 HCD1 CONECT 1CD2 3 CG1 CE2 HCD2 CONECT CE1 31CD1 CZ1 HE1 CONECT CE2 31CD2 CZ1 HE2 CONECT CZ1 3 CE1 CE2 HZ1 CONECT CB2 4 CB3 CG1 1HB2 2HB2 CONECT CT 4 CM CA1 1HT 2HT CONECT C1 3 C6 C21 H1 CONECT C21 3 C1 C31 H21 CONECT C31 3 C21 C41 H31 CONECT C41 3 C31 S1 C51 CONECT C51 3 C41 C6 H51 CONECT C6 3 C1 C51 H6 CONECT S1 4 CM C41 O21 O11 CONECT O11 1 S1 CONECT O21 1 S1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT HN1 1 N1 CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HX1 1 CX1 CONECT HX2 1 CX2 CONECT HZ 1 CZ CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT HN2 1 N2 CONECT HA1 1 CA1 CONECT 1HB3 1 CB3 CONECT 2HB3 1 CB3 CONECT HCD1 11CD1 CONECT HCD2 11CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ1 1 CZ1 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 1HT 1 CT CONECT 2HT 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] HETNAM 2 MQQ PROPYL}AMINO)CARBONYL]-3-(PHENYLSULFONYL)PROPYL] HETNAM 3 MQQ MORPHOLINE-4-CARBOXAMIDE FORMUL MQQ C32 H39 N3 O7 S2 RESIDUE MQU 41 CONECT C1 4 C2 C5 N24 H1 CONECT C2 4 C1 O8 1H2 2H2 CONECT O8 2 C2 C14 CONECT C14 4 O8 1H14 2H14 3H14 CONECT C5 4 C1 O11 1H5 2H5 CONECT O11 2 C5 C18 CONECT C18 4 O11 1H18 2H18 3H18 CONECT N22 2 C27 C28 CONECT N23 2 C28 C29 CONECT N24 3 C1 C33 C34 CONECT N25 3 C28 1H25 2H25 CONECT N26 3 C29 1H26 2H26 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 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H1 1 C1 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H35 1 C35 CONECT H36 1 C36 CONECT 1H26 1 N26 CONECT 2H26 1 N26 CONECT 1H25 1 N25 CONECT 2H25 1 N25 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 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 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 1H4 2H4 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 1H9 2H9 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 1H14 2H14 3H14 CONECT C15 4 C3 1H15 2H15 3H15 CONECT C16 4 C8 O5 1H16 2H16 CONECT C1* 3 O1P O1Q C2* CONECT O1P 2 C1* 1HOP CONECT O1Q 1 C1* CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C3* 4 C2* C4* 1H3* 2H3* CONECT C4* 4 C3* C5* 1H4* 2H4* CONECT C5* 4 C4* C6* 1H5* 2H5* CONECT C6* 4 C5* C7* 1H6* 2H6* CONECT C7* 4 C6* C8* 1H7* 2H7* CONECT C8* 4 C7* C9* 1H8* 2H8* CONECT C9* 4 C8* O1A 1H9* 2H9* 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 1H17 2H17 3H17 CONECT O13 2 C13 HO13 CONECT H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1HOP 1 O1P CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT 1H3* 1 C3* CONECT 2H3* 1 C3* CONECT 1H4* 1 C4* CONECT 2H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT 1H7* 1 C7* CONECT 2H7* 1 C7* CONECT 1H8* 1 C8* CONECT 2H8* 1 C8* CONECT 1H9* 1 C9* CONECT 2H9* 1 C9* CONECT HO7 1 O7 CONECT HO6 1 O6 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 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 1H1C 2H1C 3H1C CONECT C2 4 C1 O2 CM C3 CONECT O2 2 C2 H2 CONECT CM 4 C2 1HMC 2HMC 3HMC CONECT C3 4 C2 C4 1H3C 2H3C CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HA CONECT C5 4 C4 1H5C 2H5C 3H5C CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 3H1C 1 C1 CONECT H2 1 O2 CONECT 1HMC 1 CM CONECT 2HMC 1 CM CONECT 3HMC 1 CM CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT H4 1 C4 CONECT HA 1 O4 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT 3H5C 1 C5 END HET MRD 22 HETNAM MRD (4R)-2-METHYLPENTANE-2,4-DIOL FORMUL MRD C6 H14 O2 RESIDUE MRG 47 CONECT P 4 O1P O2P O5* O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP 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 1H2 CONECT C21 4 N2 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 S24 1H23 2H23 CONECT S24 2 C23 H24 CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* H3T CONECT O3P 2 P 3HOP CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3T 1 O3* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H1 1 N1 CONECT 1H2 1 N2 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H24 1 S24 END HET MRG 47 HETNAM MRG N2-(3-MERCAPTOPROPYL)-2'-DEOXYGUANOSINE-5'- HETNAM 2 MRG MONOPHOSPHATE 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 C10 O8 CONECT O8 1 C7 CONECT C9 3 N23 C15 C10 CONECT C10 3 C7 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 S16 CONECT C13 3 C12 C15 F14 CONECT F14 1 C13 CONECT C15 3 C9 C13 H15 CONECT S16 2 C12 C18 CONECT N17 3 C21 C18 C22 CONECT C18 3 S16 N17 N19 CONECT N19 2 C18 C20 CONECT C20 3 N19 H20 C21 CONECT C21 3 N17 C20 H21 CONECT C22 4 N17 1H22 2H22 3H22 CONECT N23 3 C9 1H23 2H23 CONECT 1H23 1 N23 CONECT 2H23 1 N23 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT H11 1 C11 CONECT HN6 1 N6 CONECT H3 1 C3 CONECT H2 1 C2 END HET MRK 35 HETNAM MRK 2-AMINO-4-FLUORO-5-[(1-METHYL-1H-IMIDAZOL-2-YL) HETNAM 2 MRK SULFANYL]-N-(1,3-THIAZOL-2-YL)BENZAMIDE FORMUL MRK C14 H12 N5 O1 F1 S2 RESIDUE MRM 22 CONECT NB 3 CM1 1HNB 2HNB CONECT CM1 4 NB CM2 CM5 HM1 CONECT CM2 4 CM1 CM3 1HM2 2HM2 CONECT CM5 4 CM1 CM4 1HM5 2HM5 CONECT CM3 4 CM2 NM 1HM3 2HM3 CONECT NM 3 CM3 CM4 C CONECT CM4 4 CM5 NM 1HM4 2HM4 CONECT C 3 NM O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HNB 1 NB CONECT 2HNB 1 NB CONECT HM1 1 CM1 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 1HM5 1 CM5 CONECT 2HM5 1 CM5 CONECT 1HM3 1 CM3 CONECT 2HM3 1 CM3 CONECT 1HM4 1 CM4 CONECT 2HM4 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 1H6 2H6 3H6 CONECT C7 4 O3 1H7 2H7 3H7 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 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 MRY 18 CONECT OAB 2 HAB CAA CONECT CAA 4 OAB 1HAA 2HAA CAC CONECT CAC 4 CAA HAC OAD CAE CONECT OAD 2 CAC HAD CONECT CAE 4 CAC HAE CAG OAF CONECT OAF 2 CAE HAF CONECT CAG 4 CAE 1HAG 2HAG OAH CONECT OAH 2 CAG HAH CONECT HAB 1 OAB CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT HAC 1 CAC CONECT HAD 1 OAD CONECT HAE 1 CAE CONECT HAF 1 OAF CONECT 1HAG 1 CAG CONECT 2HAG 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 HE1 CD CONECT CD 3 OE1 OE2 CG CONECT OE2 1 CD CONECT CG 4 CD 1HG 2HG CB CONECT CB 4 CG 1HB 2HB CA CONECT CA 4 CB HA N C CONECT N 3 CA HN C17 CONECT C17 3 N O17 C14 CONECT O17 1 C17 CONECT C14 3 C17 C13 C15 CONECT C13 3 C14 H13 C12 CONECT C12 3 C13 H12 C11 CONECT C11 3 C12 C16 N10 CONECT C16 3 C11 H16 C15 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 H2P C3P CONECT C3P 3 C2P H3P C4P CONECT C4P 3 C3P C5P N9 CONECT C5P 3 C4P N7 C6 CONECT N7 2 C5P C8 CONECT C8 3 N7 H8 N9 CONECT N9 3 C4P C8 C1 CONECT C1 4 N9 H1 O1 C2 CONECT O1 2 C1 C4 CONECT C4 4 O1 H4 C5 C3 CONECT C5 4 C4 1H5 2H5 O6 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 H3 O3 C2 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 H2 O2 CONECT O2 2 C2 HO2 CONECT C6 3 C5P O62 N1 CONECT O62 1 C6 CONECT N1 3 C6 1HN1 2HN1 CONECT C9 4 N10 1H9 2H9 C6F 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 1H2F 2H2F CONECT N3F 3 C2F H3F C4F CONECT C4F 3 C4A N3F O4F CONECT O4F 1 C4F CONECT C8F 3 C8A H8F C7F 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 1HG 1 CG CONECT 2HG 1 CG CONECT 1HB 1 CB CONECT 2HB 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 1H5 1 C5 CONECT 2H5 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 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H2F 1 N2F CONECT 2H2F 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] HETNAM 2 MS1 PYRIMIDIN-6-YLMETHYL)-{3-[5-CARBAMOYL-3-(3,4- HETNAM 3 MS1 DIHYDROXY-5-PHOSPHONOOXYMETHYL-TETRAHYDRO-FURAN-2-YL)- HETNAM 4 MS1 3H-IMIDAZOL-4-YL]-ACRYLOYL}-AMINO)-BENZOYLAMINO]- HETNAM 5 MS1 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 3BR1 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 1H6 2H6 3H6 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 1H12 2H12 3H12 CONECT H99 1 N1 CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT H17 1 C17 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT H3B 1 C3B CONECT H2B 1 C2B CONECT H2A 1 C2A CONECT H3A 1 C3A END HET MS2 37 HETNAM MS2 2,2-DICHLORO-1-METHANESULFINYL-3-METHYL- HETNAM 2 MS2 CYCLOPROPANECARBOXYLIC ACID [1-(4-BROMO-PHENYL)-ETHYL] HETNAM 3 MS2 -AMIDE FORMUL MS2 C14 H16 N1 O2 BR1 CL2 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 1H13 2H13 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 1H24 2H24 3H24 CONECT C25 4 C23 1H25 2H25 3H25 CONECT C26 3 C22 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 H28 CONECT C29 4 N28 C51 1H29 2H29 CONECT O30 2 C18 C31 CONECT C31 4 C01 O30 1H31 2H31 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 1H39 2H39 3H39 CONECT C40 4 C38 1H40 2H40 3H40 CONECT C41 3 C37 O42 N43 CONECT O42 1 C41 CONECT N43 3 C41 C44 H43 CONECT C44 4 N43 C45 1H44 2H44 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 H55 1 C55 CONECT H54 1 C54 CONECT H53 1 C53 CONECT H52 1 C52 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT H28 1 N28 CONECT H22 1 C22 CONECT H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT H21 1 N21 CONECT H18 1 C18 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C04 CONECT H5 1 C05 CONECT H6 1 C06 CONECT H17 1 C17 CONECT H32 1 O32 CONECT H16 1 C16 CONECT H33 1 O33 CONECT H15 1 C15 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H8 1 C08 CONECT H9 1 C09 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H36 1 N36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 1 C40 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT H43 1 N43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 END HET MS3 108 HETSYN MS3 INHIBITOR MSA367 HETNAM MS3 N,N-[2,5-O-DIBENZYL-GLUCARYL]-DI-[VALINYL- HETNAM 2 MS3 AMINOMETHANYL-PYRIDINE] FORMUL MS3 C42 H52 N6 O8 RESIDUE MSA 17 CONECT N 3 CA CN HN 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 1HN 2HN 3HN CONECT SB 2 CA CG CONECT CG 4 SB 1HG 2HG 3HG CONECT HN 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT 1HN 1 CN CONECT 2HN 1 CN CONECT 3HN 1 CN CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 3HG 1 CG END HET MSA 17 HETNAM MSA (2-S-METHYL) SARCOSINE FORMUL MSA C4 H9 N1 O2 S1 RESIDUE MSB 18 CONECT S 3 OB1 OB2 CG 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 1HH 2HH 3HH CONECT 1HH 1 CH CONECT 2HH 1 CH CONECT 3HH 1 CH CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 END HET MSB 18 HETNAM MSB 1-METHYLOXY-4-SULFONE-BENZENE FORMUL MSB C7 H7 O3 S1 RESIDUE MSC 83 CONECT C01 4 O02 C03 C31 1H01 CONECT O02 2 C01 1H02 CONECT C03 4 C01 O04 C12 1H03 CONECT O04 2 C03 C05 CONECT C05 4 O04 C06 1H05 2H05 CONECT C06 3 C05 C07 C11 CONECT C07 3 C06 C08 1H07 CONECT C08 3 C07 C09 1H08 CONECT C09 3 C08 C10 1H09 CONECT C10 3 C09 C11 1H10 CONECT C11 3 C06 C10 1H11 CONECT C12 3 C03 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C15 1H14 CONECT C15 4 N14 C16 C23 1H15 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 1H17 CONECT C18 3 C17 C19 1H18 CONECT C19 3 C18 C20 1H19 CONECT C20 3 C19 C21 1H20 CONECT C21 3 C16 C20 C22 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C15 C22 O24 1H23 CONECT O24 2 C23 1H24 CONECT C31 4 C01 O32 C33 1H31 CONECT O32 2 C31 1H32 CONECT C33 4 C31 O34 C42 1H33 CONECT O34 2 C33 C35 CONECT C35 4 O34 C36 1H35 2H35 CONECT C36 3 C35 C37 C41 CONECT C37 3 C36 C38 1H37 CONECT C38 3 C37 C39 1H38 CONECT C39 3 C38 C40 1H39 CONECT C40 3 C39 C41 1H40 CONECT C41 3 C36 C40 1H41 CONECT C42 3 C33 O43 N44 CONECT O43 1 C42 CONECT N44 3 C42 C45 1H44 CONECT C45 4 N44 C46 1H45 2H45 CONECT C46 3 C45 C47 C51 CONECT C47 3 C46 C48 F CONECT C48 3 C47 C49 1H48 CONECT C49 3 C48 C50 1H49 CONECT C50 3 C49 C51 1H50 CONECT C51 3 C46 C50 CL CONECT CL 1 C51 CONECT F 1 C47 CONECT 1H50 1 C50 CONECT 1H49 1 C49 CONECT 1H48 1 C48 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H44 1 N44 CONECT 1H33 1 C33 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H37 1 C37 CONECT 1H38 1 C38 CONECT 1H39 1 C39 CONECT 1H40 1 C40 CONECT 1H41 1 C41 CONECT 1H32 1 O32 CONECT 1H31 1 C31 CONECT 1H01 1 C01 CONECT 1H02 1 O02 CONECT 1H03 1 C03 CONECT 1H05 1 C05 CONECT 2H05 1 C05 CONECT 1H07 1 C07 CONECT 1H08 1 C08 CONECT 1H09 1 C09 CONECT 1H10 1 C10 CONECT 1H11 1 C11 CONECT 1H14 1 N14 CONECT 1H15 1 C15 CONECT 1H23 1 C23 CONECT 1H24 1 O24 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H20 1 C20 CONECT 1H19 1 C19 CONECT 1H18 1 C18 CONECT 1H17 1 C17 END HET MSC 83 HETSYN MSC INHIBITOR MSL370 HETNAM MSC 2,5-DIBENZYLOXY-3,4-DIHYDROXY-HEXANEDIOIC ACID 2- HETNAM 2 MSC CHLORO-6-FLUORO-BENZYLAMIDE (2-HYDROXY-INDAN-1- YL)- HETNAM 3 MSC AMIDE FORMUL MSC C36 H36 N2 O7 CL1 F1 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 NH11 CONECT C12 4 N11 C13 C14 CH12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C12 C13 C15 CH14 CONECT C15 3 C14 C16 C21 CONECT C16 3 C15 C18 O41 CONECT C18 3 C16 C19 CH18 CONECT C19 3 C18 C20 CH19 CONECT C20 3 C19 C21 C23 CONECT C21 3 C15 C20 O22 CONECT O22 2 C21 OH22 CONECT C23 3 C20 O24 C25 CONECT O24 1 C23 CONECT C25 4 C23 1H25 2H25 3H25 CONECT O41 2 C16 C44 CONECT C42 2 C2 N43 CONECT N43 1 C42 CONECT C44 4 O41 1H44 2H44 3H44 CONECT HC3 1 C3 CONECT HC7 1 C7 CONECT HC6 1 C6 CONECT HN8 1 N8 CONECT NH11 1 N11 CONECT CH12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT CH14 1 C14 CONECT OH22 1 O22 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT CH19 1 C19 CONECT CH18 1 C18 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 END HET MSD 45 HETNAM MSD 1-[2-(3-ACETYL-2-HYDROXY-6-METHOXY-PHENYL)- HETNAM 2 MSD CYCLOPROPYL]-3-(5-CYANO-PYRIDIN-2-YL)-THIOUREA FORMUL MSD C19 H18 N4 O3 S1 RESIDUE MSE 20 CONECT N 3 CA 1HN 2HN 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 1HB 2HB CONECT CG 4 CB SE 1HG 2HG CONECT SE 2 CG CE CONECT CE 4SE 1HE 2HE 3HE CONECT HXT 1 OXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 3HE 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 1H2 2H2 CONECT SE3 2 C2 C4 CONECT C4 4SE3 1H4 2H4 3H4 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 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* 1H5* 2H5* 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 1H1 2H1 3H1 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N1 S6 CONECT S6 1 C6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 N2 CONECT N2 3 C2 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C2* 4 C1* C3* O2* H2* CONECT O2* 2 C2* H2 CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H8 1 C8 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H5* 1 O5* CONECT H3* 1 C3* CONECT H1 1 O3* CONECT H2* 1 C2* CONECT H2 1 O2* 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 1HC4 2HC4 3HC4 CONECT C5 4 C6 1HC5 2HC5 3HC5 CONECT C6 4 C5 C7 1HC6 2HC6 CONECT C7 4 S1 C6 C8 1HC7 CONECT C8 4 C7 C9 1HC8 2HC8 CONECT C9 4 C8 C10 1HC9 2HC9 CONECT C10 4 C9 1H10 2H10 3H10 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 3HC4 1 C4 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 3HC5 1 C5 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HC7 1 C7 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 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 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 N2 C11 1H12 2H12 CONECT C13 4 O1 C20 1H13 2H13 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 1HC1 2HC1 3HC1 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 3HC1 1 C1 CONECT HC7 1 C7 CONECT HC6 1 C6 CONECT HC4 1 C4 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H20 1 C20 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT HC15 1 C15 CONECT HC16 1 C16 CONECT HC17 1 C17 CONECT HC18 1 C18 CONECT HC19 1 C19 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 HXT C CONECT C 3 OXT O CA CONECT O 1 C CONECT CA 4 C HA N CB CONECT N 3 CA 1HN 2HN CONECT CB 4 CA 1HB 2HB CG CONECT CG 4 CB 1HG 2HG SD CONECT SD 4 CG OE NE CE CONECT OE 1 SD CONECT NE 2 SD HNE CONECT CE 4 SD 1HE 2HE 3HE CONECT HXT 1 OXT CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT HNE 1 NE CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 3HE 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 41HB1 2HB1 3HB1 SG1 CONECT SG1 2 CB1 CD1 CONECT CD1 4 SG1 1HD1 2HD1 3HD1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 3HB1 1 CB1 CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 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 1HN5 2HN5 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 1H7 2H7 3H7 CONECT H5 1 C5 CONECT 1HN5 1 N5 CONECT 2HN5 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 END HET MSN 24 HETNAM MSN (1R,2R,3R,4S,5R)-4-AMINO-5-(METHYLTHIO)CYCLOPENTANE-1, HETNAM 2 MSN 2,3-TRIOL FORMUL MSN C6 H13 N1 O3 S1 RESIDUE MSO 21 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HCA CONECT CB 4 CA CG 1HCB 2HCB CONECT C 3 CA O OXT CONECT CG 4 CB SE 1HCG 2HCG CONECT SE 3 CG OE CE CONECT OE 1SE CONECT CE 4SE 1HC 2HC 3HC CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HCA 1 CA CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT 1HCG 1 CG CONECT 2HCG 1 CG CONECT 1HC 1 CE CONECT 2HC 1 CE CONECT 3HC 1 CE CONECT HXT 1 OXT END HET MSO 21 HETNAM MSO SELENOMETHIONINE SELENOXIDE FORMUL MSO C5 H11 N1 O3 SE1 RESIDUE MSP 54 CONECT N2 3 CA 1HN2 2HN2 CONECT CA 4 N2 CB C9 HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB SD 1HG 2HG CONECT SD 2 CG CE CONECT CE 4 SD 1HE 2HE 3HE CONECT C9 3 CA O1 N8 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* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H2 CONECT C2* 4 C3* C1* O2* 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 C6 3 C5 N1 N6 CONECT N6 3 C6 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H3 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O1 1 C9 CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 3HE 1 CE CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HA 1 CA CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN8 1 N8 CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT H1 1 O2* CONECT H3* 1 C3* CONECT H2 1 O3* CONECT H8 1 C8 CONECT H3 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 END HET MSP 54 HETNAM MSP 5'-O-[(L-METHIONYL)-SULPHAMOYL]ADENOSINE FORMUL MSP C15 H23 N7 O7 S2 RESIDUE MSQ 40 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 1H2 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 1H7 CONECT C8 3 C7 C9 O26 CONECT C9 3 C8 C10 O31 CONECT C10 3 C5 C9 1H10 CONECT N12 3 C6 C14 1H12 CONECT C14 3 N12 C15 C19 CONECT C15 3 C14 C16 1H15 CONECT C16 3 C15 C17 S21 CONECT C17 3 C16 C18 1H17 CONECT C18 3 C17 C19 1H18 CONECT C19 3 C14 C18 1H19 CONECT S21 2 C16 C22 CONECT C22 4 S21 1H22 2H22 3H22 CONECT O26 2 C8 C27 CONECT C27 4 O26 1H27 2H27 3H27 CONECT O31 2 C9 C32 CONECT C32 4 O31 1H32 2H32 3H32 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT 1H7 1 C7 CONECT 1H10 1 C10 CONECT 1H2 1 C2 CONECT 1H12 1 N12 CONECT 1H19 1 C19 CONECT 1H18 1 C18 CONECT 1H17 1 C17 CONECT 1H15 1 C15 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 END HET MSQ 40 HETNAM MSQ 4-[3-METHYLSULFANYLANILINO]-6,7-DIMETHOXYQUINAZOLINE FORMUL MSQ C17 H17 N3 O2 S1 RESIDUE MSS 38 CONECT N1 2 C2 C10 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 1H2N 2H2N 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' 1H4' 2H4' CONECT O4' 2 C4' P CONECT P 4 O4' O3P O1P O2P CONECT O1P 2 P 1HP CONECT O2P 2 P 2HP CONECT O3P 1 P CONECT MOM1 3 S1' S2' OM1 CONECT OM1 1MOM1 CONECT 1HP 1 O1P CONECT 2HP 1 O2P CONECT 1H2N 1 N2 CONECT 2H2N 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 1H4' 1 C4' CONECT 2H4' 1 C4' END HET MSS 38 HETNAM MSS (MOLYBDOPTERIN-S,S)-OXO-MOLYBDENUM FORMUL MSS C10 H12 N5 O7 MO1 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 3H8 2H8 1H8 CONECT N3 2 C2 C4 CONECT C4 3 N3 N9 N5 CONECT N9 3 C4 H9 C10 CONECT C10 4 N9 C11 C12 C13 CONECT C11 4 C10 3H11 2H11 1H11 CONECT C12 4 C10 3H12 2H12 1H12 CONECT C13 4 C10 3H13 2H13 1H13 CONECT N5 2 C4 C6 CONECT C6 3 N1 N5 N14 CONECT N14 3 C6 C15 H14 CONECT C15 4 N14 C16 2H15 1H15 CONECT C16 4 C15 3H16 2H16 1H16 CONECT 3H8 1 C8 CONECT 2H8 1 C8 CONECT 1H8 1 C8 CONECT H9 1 N9 CONECT 3H11 1 C11 CONECT 2H11 1 C11 CONECT 1H11 1 C11 CONECT 3H12 1 C12 CONECT 2H12 1 C12 CONECT 1H12 1 C12 CONECT 3H13 1 C13 CONECT 2H13 1 C13 CONECT 1H13 1 C13 CONECT H14 1 N14 CONECT 2H15 1 C15 CONECT 1H15 1 C15 CONECT 3H16 1 C16 CONECT 2H16 1 C16 CONECT 1H16 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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 3 C3 OT1 OT2 CONECT OT1 1 C4 CONECT OT2 2 C4 CT CONECT CT 4 OT2 1HT 2HT 3HT CONECT OXT 2 C1 HXT CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1HT 1 CT CONECT 2HT 1 CT CONECT 3HT 1 CT CONECT HXT 1 OXT END HET MSU 17 HETNAM MSU SUCCINIC ACID MONOMETHYL ESTER FORMUL MSU C5 H8 O4 RESIDUE MTA 35 CONECT CS 4 S5* 1HCS 2HCS 3HCS CONECT S5* 2 CS C5* CONECT C5* 4 S5* C4* 1H5* 2H5* 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 1H6 2H6 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 C8 CONECT 1H6 1 N6 CONECT 2H6 1 N6 CONECT H2 1 C2 CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT HO2* 1 O2* CONECT H3T 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 1HCS 1 CS CONECT 2HCS 1 CS CONECT 3HCS 1 CS 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' 1CH3 2CH3 3CH3 CONECT 1CH3 4 CT3 1H1 2H1 3H1 CONECT 2CH3 4 CT3 1H2 2H2 3H2 CONECT 3CH3 4 CT3 1H3 2H3 3H3 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 1H1 11CH3 CONECT 2H1 11CH3 CONECT 3H1 11CH3 CONECT 1H2 12CH3 CONECT 2H2 12CH3 CONECT 3H2 12CH3 CONECT 1H3 13CH3 CONECT 2H3 13CH3 CONECT 3H3 13CH3 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 1H1 2H1 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 O8 C13 CONECT C9 4 C8 C10 1H9 2H9 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 1H15 2H15 CONECT C16 4 S3 1H16 2H16 3H16 CONECT C17 3 N11 O71 O72 CONECT C18 4 O72 1H18 2H18 3H18 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H11 1 N11 CONECT HO8 1 O8 END HET MTC 43 HETNAM MTC [1,8-DIHYDROXY-11-OXO-13-(2-METHYLTRITHIO-ETHYLIDENE)- HETNAM 2 MTC BICYCLO[7.3.1]TRIDECA-4,9-DIENE-2,6-DIYN-10-YL]- HETNAM 3 MTC CARBAMIC 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 1H2 2H2 CONECT TE3 2 C2 C4 CONECT C4 4TE3 1H4 2H4 3H4 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 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 1HN2 2HN2 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 C2' S1' CONECT S1' 2 C1' H1S CONECT C2' 3 C1' C3' S2' CONECT S2' 2 C2' H2S CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C7 C3' CONECT C4' 4 C3' O4' 1H4' 2H4' CONECT O4' 2 C4' P CONECT P 4 O4' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT 1HN2 1 N2 CONECT 2HN2 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 1H4' 1 C4' CONECT 2H4' 1 C4' CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P END HET MTE 38 HETNAM MTE PHOSPHONIC ACIDMONO-(2-AMINO-5,6-DIMERCAPTO-4-OXO-3,7, HETNAM 2 MTE 8A,9,10,10A-HEXAHYDRO-4H-8-OXA-1,3,9,10-TETRAAZA- HETNAM 3 MTE ANTHRACEN-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 1HM 2HM 3HM CONECT H 1 C CONECT HN 1 N CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 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 1H2 2H2 CONECT S3 2 C2 C4 CONECT C4 4 S3 1H4 2H4 3H4 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 END HET MTG 11 HETNAM MTG [METHYLTHIO]ACETATE FORMUL MTG C3 H5 O2 S1 1- RESIDUE MTH 36 CONECT CS 4 S5* 1HCS 2HCS 3HCS CONECT S5* 2 CS C5* CONECT C5* 4 S5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* 1H4* CONECT O4* 2 C4* C1* CONECT C2* 4 O2* C3* C1* 1H2* CONECT O2* 2 C2* 1HO2 CONECT C3* 4 C4* C2* O3* 1H3* CONECT O3* 2 C3* 1HO3 CONECT C1* 4 O4* C2* N9 1H1* CONECT N9 3 C1* C8 C4 CONECT C8 3 N9 C7 1HC8 CONECT C7 3 C8 C5 1HC7 CONECT C5 3 C7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 1HC2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT 1HC2 1 C2 CONECT 1HC7 1 C7 CONECT 1HC8 1 C8 CONECT 1H1* 1 C1* CONECT 1H2* 1 C2* CONECT 1HO2 1 O2* CONECT 1HO3 1 O3* CONECT 1H3* 1 C3* CONECT 1H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 1HCS 1 CS CONECT 2HCS 1 CS CONECT 3HCS 1 CS END HET MTH 36 HETSYN MTH 5'-DEOXY-5'-(METHYLTHIO)-TUBERCIDIN HETNAM MTH 2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5- HETNAM 2 MTH METHYLSULFANYLMETHYL-TETRAHYDRO-FURAN-3,4-DIOL FORMUL MTH C12 H16 N4 O3 S1 RESIDUE MTI 37 CONECT CS 4 S5* 1HS 2HS 3HS CONECT S5* 2 CS C5* CONECT C5* 4 S5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* H4* N4* CONECT N4* 4 C4* 1H4* 2H4* C1* CONECT C2* 4 O2* H1 C3* C1* CONECT O2* 2 C2* H2* CONECT C3* 4 C4* C2* H3* O3* CONECT O3* 2 C3* H2 CONECT C1* 4 N4* C2* H1* C9 CONECT C9 3 C1* C8 C4 CONECT C8 3 C9 H8 N7 CONECT N7 3 C8 HN7 C5 CONECT C5 3 N7 C4 C6 CONECT C6 3 C5 N1 O6 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 H2* 1 O2* CONECT H1 1 C2* CONECT H3* 1 C3* CONECT H2 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 1HS 1 CS CONECT 2HS 1 CS CONECT 3HS 1 CS CONECT 1H4* 1 N4* CONECT 2H4* 1 N4* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT HN7 1 N7 CONECT H3 1 C2 CONECT HN1 1 N1 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- HETNAM 2 MTI DIHYDRO-3H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)PYRROLIDINIUM FORMUL MTI C12 H17 N4 O3 S1 RESIDUE MTJ 30 CONECT N 3 CA CN HN1 CONECT CN 4 N 1HN 2HN 3HN CONECT CA 4 N CB HA C CONECT CB 4 CA CG 1HB 2HB CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 HE1 CZ CONECT CZ 3 CE1 CE2 OM CONECT OM 2 CZ CM CONECT CM 4 OM 1HM 2HM 3HM 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 HE1 1 CE1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HA 1 CA CONECT 1HN 1 CN CONECT 2HN 1 CN CONECT 3HN 1 CN CONECT HN1 1 N CONECT H28 1 O28 END HET MTJ 30 HETNAM MTJ N,O-DIMETHYL-L-TYROSINE FORMUL MTJ C11 H15 N1 O3 RESIDUE MTL 26 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 1H1 2H1 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 1H6 2H6 CONECT O6 2 C6 HO6 CONECT HO1 1 O1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H4 1 C4 CONECT HO5 1 O5 CONECT H5 1 C5 CONECT HO6 1 O6 CONECT 1H6 1 C6 CONECT 2H6 1 C6 END HET MTL 26 HETNAM MTL D-MANNITOL FORMUL MTL C6 H14 O6 RESIDUE MTM 37 CONECT CS 4 S5* 1HCS 2HCS 3HCS CONECT S5* 2 CS C5* CONECT C5* 4 S5* C4* 1H5* 2H5* CONECT C4* 4 C5* N4* C3* H4* CONECT N4* 3 C4* C1* HN4 CONECT C2* 4 O2* C3* C1* H2* CONECT O2* 2 C2* 2HO* 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 3 C5 N6 N1 CONECT N6 3 C6 1H6 2H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 C9 C5 N3 CONECT 1HCS 1 CS CONECT 2HCS 1 CS CONECT 3HCS 1 CS CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT HN4 1 N4* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H7 1 N7 CONECT 1H6 1 N6 CONECT 2H6 1 N6 CONECT H2 1 C2 END HET MTM 37 HETSYN MTM (1S)-1-(9-DEAZAADENIN-9-YL)-1,4,5-TRIDEOXY-1,4-IMINO- HETSYN 2 MTM 5-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 H17 N5 O2 S1 RESIDUE MTN 29 CONECT O1 2 HO1 N1 CONECT N1 3 O1 C1 C5 CONECT C1 4 N1 C2 C8 C9 CONECT C2 3 C1 H2 C3 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 1H4 2H4 S1 CONECT S1 2 C4 HS1 CONECT C5 4 N1 C3 C6 C7 CONECT C6 4 C5 1H6 2H6 3H6 CONECT C7 4 C5 1H7 2H7 3H7 CONECT C8 4 C1 1H8 2H8 3H8 CONECT C9 4 C1 1H9 2H9 3H9 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT HS1 1 S1 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 END HET MTN 29 HETNAM MTN 2,2,5,5-TETRAMETHYL-3-(SULFANYLMETHYL)-2,5-DIHYDRO-1H- HETNAM 2 MTN PYRROL-1-OL FORMUL MTN C9 H17 N1 O1 S1 RESIDUE MTO 3 CONECT O 21H 2H CONECT 1H 1 O CONECT 2H 1 O END HET MTO 3 HETNAM MTO BOUND WATER FORMUL MTO H2 O1 RESIDUE MTP 34 CONECT O5' 2 H5' C5' CONECT C5' 4 O5' 1H5' 2H5' C4' CONECT C4' 4 C5' H4' O4' C3' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' H1' N9 C2' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 H8 N7 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 1HS 2HS 3HS CONECT N1 2 C6 C2 CONECT C2 3 N1 H2 N3 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C2' 4 C1' H2' O2' C3' CONECT O2' 2 C2' H1 CONECT C3' 4 C4' C2' H3' O3' CONECT O3' 2 C3' H3 CONECT H5' 1 O5' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT 1HS 1 CS CONECT 2HS 1 CS CONECT 3HS 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)- HETNAM 2 MTP TETRAHYDRO-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 1HN2 2HN2 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 C2' S1' CONECT S1' 2 C1' MOM1 CONECT C2' 3 C1' C3' S2' CONECT S2' 2 C2' MOM1 CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C7 C3' CONECT C4' 4 C3' O4' 1H4' 2H4' CONECT O4' 2 C4' P CONECT P 4 O4' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT MOM1 5 S1' S2' SM1 OM2 OM1 CONECT SM1 2MOM1 HSM1 CONECT OM1 1MOM1 CONECT OM2 1MOM1 CONECT 1HN2 1 N2 CONECT 2HN2 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 1H4' 1 C4' CONECT 2H4' 1 C4' CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT HSM1 1 SM1 END HET MTQ 41 HETNAM MTQ (MOLYBDOPTERIN-S,S)-DIOXO-THIO-MOLYBDENUM(V) FORMUL MTQ C10 H13 N5 O8 MO1 P1 S3 RESIDUE MTR 36 CONECT P 4 O1P O2P O5* O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP 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 1H5M 2H5M 3H5M CONECT C2* 4 C1* C3* 2H2* 1H2* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 3HOP CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H3 1 N3 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT H6 1 C6 CONECT H3T 1 O3* CONECT H2 1 C2 END HET MTR 36 HETNAM MTR (5-METHYL-6-OXO-1,6-DIHYDRO-PYRIDIN-3-YL)-1,2-DIDEOXY- HETNAM 2 MTR RIBOFURANOSE-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 1HN3 2HN3 CONECT N14 3 C5 C18 HN4 CONECT C15 4 C7 1H15 2H15 3H15 CONECT O16 1 S8 CONECT O17 1 S8 CONECT C18 4 N14 1H18 2H18 3H18 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT 1HN3 1 N13 CONECT 2HN3 1 N13 CONECT HN4 1 N14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 END HET MTS 32 HETNAM MTS (4S-TRANS)-4-(METHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H- HETNAM 2 MTS THIENO(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 1H14 CONECT C13 4 C14 O13 C12 1H13 CONECT O13 2 C13 HO13 CONECT C12 4 C13 O12 C11 1H12 CONECT O12 2 C12 HO12 CONECT C11 4 C12 O15 O24 1H11 CONECT C15 4 C14 O15 C16 1H15 CONECT O15 2 C11 C15 CONECT C16 4 C15 O16 1H16 2H16 CONECT O16 2 C16 HO16 CONECT O24 2 C11 C24 CONECT C24 4 O24 C23 C25 1H24 CONECT C23 4 C24 O23 C22 1H23 CONECT O23 2 C23 HO23 CONECT C22 4 C23 O22 C21 1H22 CONECT O22 2 C22 HO22 CONECT C21 4 C22 O25 O34 1H21 CONECT C25 4 C24 O25 C26 1H25 CONECT O25 2 C21 C25 CONECT C26 4 C25 O26 1H26 2H26 CONECT O26 2 C26 HO26 CONECT O34 2 C21 C34 CONECT C34 4 O34 C33 C35 1H34 CONECT C33 4 C34 O33 C32 1H33 CONECT O33 2 C33 HO33 CONECT C32 4 C33 O32 C31 1H32 CONECT O32 2 C32 HO32 CONECT C31 4 C32 O35 O44 1H31 CONECT C35 4 C34 O35 C36 1H35 CONECT O35 2 C31 C35 CONECT C36 4 C35 O36 1H36 2H36 CONECT O36 2 C36 HO36 CONECT O44 2 C31 C44 CONECT C44 4 O44 C43 C45 1H44 CONECT C43 4 C44 O43 C42 1H43 CONECT O43 2 C43 HO43 CONECT C42 4 C43 O42 C41 1H42 CONECT O42 2 C42 HO42 CONECT C41 4 C42 O41 O45 1H41 CONECT O41 2 C41 HO41 CONECT C45 4 C44 O45 C46 1H45 CONECT O45 2 C41 C45 CONECT C46 4 C45 O46 1H46 2H46 CONECT O46 2 C46 HO46 CONECT HO14 1 O14 CONECT 1H14 1 C14 CONECT 1H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT HO16 1 O16 CONECT 1H11 1 C11 CONECT 1H12 1 C12 CONECT HO12 1 O12 CONECT 1H13 1 C13 CONECT HO13 1 O13 CONECT 1H24 1 C24 CONECT 1H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT HO26 1 O26 CONECT 1H21 1 C21 CONECT 1H22 1 C22 CONECT HO22 1 O22 CONECT 1H23 1 C23 CONECT HO23 1 O23 CONECT 1H34 1 C34 CONECT 1H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT HO36 1 O36 CONECT 1H31 1 C31 CONECT 1H32 1 C32 CONECT HO32 1 O32 CONECT 1H33 1 C33 CONECT HO33 1 O33 CONECT 1H44 1 C44 CONECT 1H45 1 C45 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT HO46 1 O46 CONECT 1H41 1 C41 CONECT 1H42 1 C42 CONECT HO42 1 O42 CONECT 1H43 1 C43 CONECT HO43 1 O43 CONECT HO41 1 O41 END HET MTT 87 HETNAM MTT MALTOTETRAOSE FORMUL MTT C24 H42 O21 RESIDUE MTU 37 CONECT P 4 O5* O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 1HN2 2HN2 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* O2* H2* CONECT O2* 2 C2* 2HO* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H3T CONECT O3P 2 P 3HOP CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT 2HOP 1 O2P 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 1H2N 2H2N CONECT N3 3 C2 1H3N C4 CONECT C4 3 N3 O4 C9 CONECT O4 1 C4 CONECT N5 31H5N C6 C9 CONECT C6 4 N5 1H6C C7 C1' 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' 1H3' O3' C4' CONECT O3' 2 C7 C3' CONECT C4' 4 C3' O4' 1H4' 2H4' CONECT O4' 2 C4' P CONECT P 4 O4' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 1H2P CONECT O3P 2 P 1H3P CONECT MOM1 5 S1' S2' OM1 OM2 SM1 CONECT SM1 2MOM1 HSM1 CONECT OM1 1MOM1 CONECT OM2 2MOM1 1HM2 CONECT 1H2N 1 N2 CONECT 2H2N 1 N2 CONECT H7 1 C7 CONECT H8 1 N8 CONECT 1H4' 1 C4' CONECT 2H4' 1 C4' CONECT 1H2P 1 O2P CONECT 1H3P 1 O3P CONECT 1HM2 1 OM2 CONECT HSM1 1 SM1 CONECT 1H3N 1 N3 CONECT 1H5N 1 N5 CONECT 1H6C 1 C6 CONECT 1H3' 1 C3' END HET MTV 42 HETNAM MTV (MOLYBDOPTERIN-S,S)-DIOXO-THIO-MOLYBDENUM(IV) FORMUL MTV C10 H14 N5 O8 MO1 P1 S3 RESIDUE MTW 44 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 1H2C 2H2C 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 1H8C 2H8C 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 2 N6 HO2 CONECT O1 1 N6 CONECT H 1 C CONECT H1 1 C1 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT H4 1 C4 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H6 1 C6 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT HO2 1 O2 END HET MTW 44 HETNAM MTW HYDROXY(OXO)(3-{[(2Z)-4-[3-(1H-1,2,4-TRIAZOL-1- HETNAM 2 MTW YLMETHYL)PHENYL]PYRIMIDIN-2(5H)-YLIDENE]AMINO}PHENYL) HETNAM 3 MTW AMMONIUM FORMUL MTW C19 H16 N7 O2 1+ RESIDUE MTX 55 CONECT N1 2 C2 C8A CONECT C2 3 N1 N3 NA2 CONECT NA2 3 C2 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C4A NA4 CONECT NA4 3 C4 1HN4 2HN4 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 1H9 2H9 CONECT N10 3 C9 C14 CM CONECT CM 4 N10 1HM 2HM 3HM 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 N O CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CT HA CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD 2HOE CONECT 1HN2 1 NA2 CONECT 2HN2 1 NA2 CONECT 1HN4 1 NA4 CONECT 2HN4 1 NA4 CONECT H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 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 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 2HOE 1 OE2 END HET MTX 55 HETNAM MTX METHOTREXATE FORMUL MTX C20 H22 N8 O5 RESIDUE MTY 24 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB 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 HOH CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HZ 1 CZ CONECT HOH 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 1H14 2H14 CONECT C15 4 C14 O 1H15 2H15 CONECT O 2 C15 C16 CONECT C16 4 O C17 1H16 2H16 CONECT C17 4 C16 N5 1H17 2H17 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 1H7C 2H7C 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 1H2C 2H2C 3H2C CONECT N1 2 C1 C CONECT C 3 S N1 N CONECT N 3 C 1HN 2HN CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H6 1 C6 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 3H2C 1 C2 CONECT 1HN 1 N CONECT 2HN 1 N END HET MTZ 46 HETNAM MTZ 4-METHYL-5-{(2E)-2-[(4-MORPHOLIN-4-YLPHENYL)IMINO]-2, HETNAM 2 MTZ 5-DIHYDROPYRIMIDIN-4-YL}-1,3-THIAZOL-2-AMINE FORMUL MTZ C18 H20 N6 O1 S1 RESIDUE MUA 19 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 N9 C5 CONECT C5 3 C4 N7 C6 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 1H10 2H10 3H10 CONECT O8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT HN7 1 N7 CONECT HN1 1 N1 CONECT HN3 1 N3 END HET MUA 19 HETNAM MUA 9-METHYL URIC ACID FORMUL MUA C6 H6 N4 O3 RESIDUE MUG 42 CONECT O1 2 C2 C8A CONECT C2 3 O1 C3 O2 CONECT O2 1 C2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A CM4 CONECT CM4 4 C4 1HM4 2HM4 3HM4 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 C2' O1' O5' H1' CONECT O1' 2 C7 C1' CONECT C2' 4 C1' C3' O2' H2' CONECT O2' 2 C2' 'HO2 CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' 'HO3 CONECT C4' 4 C3' C5' O4' H4' CONECT O4' 2 C4' 'HO4 CONECT C5' 4 C4' C6' O5' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' 1H6' 2H6' CONECT O6' 2 C6' 'HO6 CONECT H3 1 C3 CONECT 1HM4 1 CM4 CONECT 2HM4 1 CM4 CONECT 3HM4 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 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 'HO6 1 O6' END HET MUG 42 HETNAM MUG 4-METHYLUMBELLIFERYL-ALPHA-D-GLUCOSE FORMUL MUG C16 H18 O8 RESIDUE MUI 84 CONECT O45 1 C46 CONECT C46 3 O45 C47 C40 CONECT C47 4 C46 1H47 2H47 3H47 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 C25 C26 CONECT C26 3 N24 O27 O28 CONECT O27 1 C26 CONECT O28 2 C26 C29 CONECT C25 4 N24 C29 1H25 2H25 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 1H32 2H32 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 C16 O18 H17 CONECT O18 2 C17 HO18 CONECT C16 4 C17 N11 1H16 2H16 CONECT N11 3 C16 S8 C12 CONECT C12 4 N11 C13 1H12 2H12 CONECT C13 4 C12 C14 C15 H13 CONECT C15 4 C13 1H15 2H15 3H15 CONECT C14 4 C13 1H14 2H14 3H14 CONECT S8 4 N11 O9 O10 C5 CONECT O10 1 S8 CONECT O9 1 S8 CONECT C5 3 S8 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C2 H7 CONECT C2 3 C7 C3 O19 CONECT O19 2 C2 C18 CONECT C18 4 O19 1H18 2H18 3H18 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 H4 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 3H47 1 C47 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H45 1 C45 CONECT H44 1 C44 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H29 1 C29 CONECT HN20 1 N20 CONECT H19 1 C19 CONECT 1H32 1 C32 CONECT 2H32 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 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT H6 1 C6 CONECT H7 1 C7 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 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- HETNAM 2 MUI 3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]-2- HETNAM 3 MUI OXO-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 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 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 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 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 1H13 2H13 CONECT C14 4 C5 C13 O3 H14 CONECT C15 4 C5 1H15 2H15 3H15 CONECT C16 4 C6 1H16 2H16 3H16 CONECT C17 4 C10 1H17 2H17 3H17 CONECT C18 4 C12 1H18 2H18 3H18 CONECT C19 3 C12 C20 H19 CONECT C20 3 C19 1H20 2H20 CONECT O3 2 C14 C21 CONECT C21 3 O3 C22 O4 CONECT O4 1 C21 CONECT C22 4 C21 S1 1H22 2H22 CONECT S1 2 C22 C23 CONECT C23 4 S1 C24 1H23 2H23 CONECT C24 4 C23 N1 1H24 2H24 CONECT N1 3 C24 C25 C27 CONECT C25 4 N1 C26 1H25 2H25 CONECT C26 4 C25 1H26 2H26 3H26 CONECT C27 4 N1 C28 1H27 2H27 CONECT C28 4 C27 1H28 2H28 3H28 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H11 1 C11 CONECT HO2 1 O2 CONECT H10 1 C10 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H6 1 C6 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT H4 1 C4 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 END HET MUL 81 HETSYN MUL (4R,5S,6S,8R,9AR,10R)-5-HYDROXY-4,6,9,10-TETRAMETHYL- HETSYN 2 MUL 1-OXO-6-VINYLDECAHYDRO-3A,9-PROPANOCYCLOPENTA[8] HETSYN 3 MUL ANNULEN-8-YL {[2-(DIETHYLAMINO)ETHYL]SULFANYL}ACETATE HETNAM MUL TIAMULIN FORMUL MUL C28 H47 N1 O4 S1 RESIDUE MUP 43 CONECT C1 4 C2 P 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT CM 4 O2P 1HM 2HM 3HM CONECT O1P 1 P CONECT O2P 2 CM P CONECT O3P 2 P 3HOP CONECT P 4 C1 O1P O2P O3P CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM CONECT 3HOP 1 O3P END HET MUP 43 HETNAM MUP METHOXYUNDECYLPHOSPHINIC ACID FORMUL MUP C12 H27 O3 P1 RESIDUE MUR 34 CONECT C1 4 C2 O1 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 N2 H2 CONECT N2 3 C2 1HN2 2HN2 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 C7 CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 1H6 2H6 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 1H9 2H9 3H9 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT HO9 1 O9 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 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 1H16 2H16 CONECT C15 4 C16 C14 H15 O15 CONECT O15 2 C15 H2 CONECT C14 4 C15 C13 H14 O14 CONECT O14 2 C14 H1 CONECT C13 4 C14 O13 H13 C12 CONECT O13 2 C13 C9 CONECT C12 4 C13 H12 N12 C11 CONECT N12 3 C12 H4 C17 CONECT C17 3 N12 O17 C18 CONECT C18 4 C17 1H18 2H18 3H18 CONECT O17 1 C17 CONECT C11 4 C12 H11 O11 C10 CONECT O11 2 C11 H7 CONECT C10 4 C11 C9 1H10 2H10 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 H6 C5 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 H3 C4 CONECT C4 3 C4A C3 CM4 CONECT CM4 4 C4 1HM4 2HM4 3HM4 CONECT H19 1 O19 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 CONECT 1HM4 1 CM4 CONECT 2HM4 1 CM4 CONECT 3HM4 1 CM4 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H1 1 O14 CONECT H15 1 C15 CONECT H2 1 O15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H16 1 O16 CONECT H12 1 C12 CONECT H4 1 N12 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H11 1 C11 CONECT H7 1 O11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 END HET MUS 58 HETSYN MUS METHYLUMBELLIFERYL SIALIC ACID HETNAM MUS 4-METHYL-2-OXO-2H-CHROMEN-7-YL 5-(ACETYLAMINO)-3,5- HETNAM 2 MUS DIDEOXY-L-ERYTHRO-NON-2-ULOPYRANOSIDONIC ACID FORMUL MUS C21 H25 N1 O11 RESIDUE MUT 84 CONECT O9 1 S8 CONECT S8 4 O9 O10 N11 C5 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 C7 O19 CONECT O19 2 C2 C18 CONECT C18 4 O19 1H18 2H18 3H18 CONECT C7 3 C2 C6 H7 CONECT C6 3 C5 C7 H6 CONECT N11 3 S8 C16 C12 CONECT C12 4 N11 C13 1H12 2H12 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C13 1H15 2H15 3H15 CONECT C16 4 N11 C17 1H16 2H16 CONECT C17 4 C16 C19 O18 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT C32 4 C19 C38 1H32 2H32 CONECT C38 3 C32 C37 C33 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 C29 O22 CONECT O22 1 C21 CONECT C29 4 C21 C25 O28 H29 CONECT O28 2 C29 C26 CONECT C26 3 O28 N24 O27 CONECT O27 1 C26 CONECT C25 4 C29 N24 1H25 2H25 CONECT N24 3 C26 C25 C43 CONECT C43 3 N24 C42 C44 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 C47 O45 CONECT O45 1 C46 CONECT C47 4 C46 1H47 2H47 3H47 CONECT H4 1 C4 CONECT H3 1 C3 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H7 1 C7 CONECT H6 1 C6 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT 1H32 1 C32 CONECT 2H32 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 1H25 1 C25 CONECT 2H25 1 C25 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H40 1 C40 CONECT H42 1 C42 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 3H47 1 C47 END HET MUT 84 HETNAM MUT (5S)-3-(3-ACETYLPHENYL)-N-[(1S,2R)-1-BENZYL-2-HYDROXY- HETNAM 2 MUT 3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]-2- HETNAM 3 MUT OXO-1,3-OXAZOLIDINE-5-CARBOXAMIDE FORMUL MUT C33 H39 N3 O8 S1 RESIDUE MVA 22 CONECT N 3 CA CN HN CONECT CN 4 N 1HN 2HN 3HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB 1HG1 2HG1 3HG1 CONECT CG2 4 CB 1HG2 2HG2 3HG2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN 1 N CONECT 1HN 1 CN CONECT 2HN 1 CN CONECT 3HN 1 CN CONECT HA 1 CA CONECT HB 1 CB CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 3HG1 1 CG1 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 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 C10 O2 O3 CONECT O2 1 C1 CONECT O3 2 C1 C7 CONECT O5 2 C20 HO5 CONECT C7 4 O3 C12 C8 H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 O1 C8 C10 H9 CONECT C10 4 C1 C9 1H10 2H10 CONECT C11 4 C15 1H11 2H11 3H11 CONECT C12 4 C7 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C19 C15 H14 CONECT C15 4 C11 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C23 C19 CONECT C19 4 C14 C18 C20 H19 CONECT C20 4 O5 C19 C21 H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 3 C18 C22 H23 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H20 1 C20 CONECT HO5 1 O5 CONECT H19 1 C19 CONECT H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H9 1 C9 CONECT HO1 1 O1 CONECT 1H10 1 C10 CONECT 2H10 1 C10 END HET MVB 48 HETNAM MVB (1S,7S,8S,8AR)-1,2,3,7,8,8A-HEXAHYDRO-7-METHYL-8-[2- HETNAM 2 MVB [(2R,4R)-TETRAHYDRO-4-HY DROXY-6-OXO-2H-PYRAN-2-YL] HETNAM 3 MVB ETHYL]-1-NAPHTHALENOL FORMUL MVB C18 H26 O4 RESIDUE MVD 77 CONECT O3 2 C3 HO3 CONECT O25 2 C25 H25 CONECT C1 4 O1 H1 C10 C2 CONECT C2 4 C1 C3 H2 C28 CONECT C3 4 O3 C2 C4 H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 3 C4 C10 C6 CONECT C6 3 C5 H6 C7 CONECT C7 3 C6 H7 C8 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 1H9 2H9 C11 CONECT C10 3 C1 C5 C19 CONECT C11 4 C9 1H11 2H11 C12 CONECT C12 4 C11 1H12 2H12 C13 CONECT C13 4 C12 C18 C14 C17 CONECT C14 4 C8 C13 H14 C15 CONECT C15 4 C14 1H15 2H15 C16 CONECT C16 4 C15 1H16 2H16 C17 CONECT C17 4 C13 C16 H17 C20 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C19 3 C10 1H19 2H19 CONECT C20 4 C17 H20 C21 C22 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C22 4 C20 1H22 2H22 C23 CONECT C23 4 C22 1H23 2H23 C24 CONECT C24 4 C23 1H24 2H24 C25 CONECT C25 4 O25 C24 C26 C27 CONECT C26 4 C25 1H26 2H26 3H26 CONECT C27 4 C25 1H27 2H27 3H27 CONECT O1 2 C1 HO1 CONECT C28 4 C2 1H28 2H28 3H28 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H6 1 C6 CONECT H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H25 1 O25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 END HET MVD 77 HETSYN MVD 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2- HETSYN 2 MVD METHYL-,(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 3MN 1HO1 2HO1 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 END HET MW1 4 HETNAM MW1 MANGANESE ION, 1 WATER COORDINATED FORMUL MW1 H2 O1 MN1 2+ RESIDUE MW2 7 CONECT MN 2 O1 O2 CONECT O1 3MN 1HO1 2HO1 CONECT O2 3MN 1HO2 2HO2 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 CONECT 1HO2 1 O2 CONECT 2HO2 1 O2 END HET MW2 7 HETNAM MW2 MANGANESE DIHYDRATE ION FORMUL MW2 H4 O2 MN1 2+ RESIDUE MW3 10 CONECT MN 3 O1 O2 O3 CONECT O1 3MN 1HO1 2HO1 CONECT O2 3MN 1HO2 2HO2 CONECT O3 3MN 1HO3 2HO3 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 CONECT 1HO2 1 O2 CONECT 2HO2 1 O2 CONECT 1HO3 1 O3 CONECT 2HO3 1 O3 END HET MW3 10 HETNAM MW3 MANGANESE ION, 3 WATERS COORDINATED FORMUL MW3 H6 O3 MN1 2+ RESIDUE MX1 48 CONECT O4 2 C7 HO4 CONECT C7 3 O4 C4 O3 CONECT O3 1 C7 CONECT C4 3 C7 C5 N1 CONECT N1 2 C4 C3 CONECT C5 3 C4 C6 C8 CONECT C8 3 C5 1H8 2H8 CONECT C6 4 C5 O2 1H6 2H6 CONECT O2 2 C6 C3 CONECT C3 4 N1 O2 C2 H3 CONECT C2 4 C3 O5 N2 C1 CONECT C1 3 C2 O32 O31 CONECT O32 2 C1 H32 CONECT O31 1 C1 CONECT O5 2 C2 C9 CONECT C9 4 O5 1H9 2H9 3H9 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 C18 C14 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 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT HO8 1 O8 CONECT H18 1 C18 CONECT H17 1 C17 CONECT HO9 1 O9 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H3 1 C3 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT HO4 1 O4 CONECT H32 1 O32 END HET MX1 48 HETSYN MX1 MOXALACTAM (HYDROLYZED) HETNAM MX1 (2R)-2-((R)-CARBOXY{[CARBOXY(4-HYDROXYPHENYL)ACETYL] HETNAM 2 MX1 AMINO}METHOXYMETHYL)-5-METHYLENE-5,6-DIHYDRO-2H-1,3- HETNAM 3 MX1 OXAZINE-4-CARBOXYLIC ACID FORMUL MX1 C18 H18 N2 O10 RESIDUE MX3 40 CONECT C1 3 C7 C6 C2 CONECT C2 3 C1 C3 H2 CONECT N20 3 N2 1H20 2H20 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 1H7C 2H7C CONECT C9 4 C10 C15 1H9C 2H9C CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 3 C10 N2 O6 CONECT C15 3 C9 N3 O4 CONECT C12 4 N2 C13 1H12 2H12 CONECT C13 3 C12 O7 O8 CONECT C14 4 N3 1H14 2H14 3H14 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 1H20 1 N20 CONECT 2H20 1 N20 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H8 1 O8 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 END HET MX3 40 HETSYN MX3 AZA-ASPARTATE-N-BENZYL-N-METHYL-ACRYLAMIDE HETNAM MX3 (1-{4-[BENZYL(METHYL)AMINO]-4-OXOBUTANOYL}HYDRAZINO) HETNAM 2 MX3 ACETIC ACID FORMUL MX3 C14 H19 N3 O4 RESIDUE MX4 36 CONECT C2 4 C3 C7 1H2C 2H2C CONECT C3 4 C2 C4 1H3C 2H3C 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 1H10 2H10 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 1H9C 2H9C CONECT O19 1 C18 CONECT N16 3 N9 1H16 2H16 CONECT O20 2 C18 H20 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H16 1 N16 CONECT 2H16 1 N16 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 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 1H2C 2H2C CONECT N20 3 N2 1H20 2H20 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 1H9C 2H9C CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 3 C10 N2 O6 CONECT C15 3 C9 N3 O4 CONECT C12 4 C13 N2 1H12 2H12 CONECT C13 3 C12 O7 O8 CONECT C14 4 N3 C19 1H14 2H14 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 1H19 2H19 CONECT O8 2 C13 H8 CONECT C24 3 C4 C7 H24 CONECT H6 1 C6 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT H5 1 C5 CONECT 1H20 1 N20 CONECT 2H20 1 N20 CONECT H4 1 C4 CONECT H24 1 C24 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H8 1 O8 CONECT 1H14 1 C14 CONECT 2H14 1 C14 END HET MX5 41 HETSYN MX5 {N-[(E)-4-(3,4-DIHYDRO-2H-QUINOLIN-1-YL)-4-OXO-BUT-2- HETSYN 2 MX5 ENOYL]-HYDRAZINO}-ACETIC ACID HETNAM MX5 {1-[4-(3,4-DIHYDROQUINOLIN-1(2H)-YL)-4-OXOBUTANOYL] HETNAM 2 MX5 HYDRAZINO}ACETIC ACID FORMUL MX5 C15 H19 N3 O4 RESIDUE MXA 43 CONECT N1 2 C2 C8A CONECT C2 3 N1 N3 N2 CONECT N2 3 C2 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C4A N4 CONECT N4 3 C4 1HN4 2HN4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 C5M CONECT C5M 4 C5 1H5M 2H5M 3H5M 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' 1H9 2H9 CONECT C1' 3 C9 C2' C6' CONECT C2' 3 C1' C3' O2' CONECT O2' 2 C2' C21 CONECT C21 4 O2' 1H21 2H21 3H21 CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' O5' CONECT O5' 2 C5' C51 CONECT C51 4 O5' 1H51 2H51 3H51 CONECT C6' 3 C1' C5' H6' CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 3H51 1 C51 CONECT H6' 1 C6' END HET MXA 43 HETNAM MXA 6-(2,5-DIMETHOXY-BENZYL)-5-METHYL-PYRIDO[2,3-D] HETNAM 2 MXA PYRIMIDINE-2,4-DIAMINE FORMUL MXA C17 H19 N5 O2 RESIDUE MXE 13 CONECT O1 2 HO1 C1 CONECT C1 4 O1 1H1 2H1 C2 CONECT C2 4 C1 1H2 2H2 O2 CONECT O2 2 C2 C3 CONECT C3 4 O2 1H3 2H3 3H3 CONECT HO1 1 O1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 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 1H35 2H35 3H35 CONECT N32 3 C33 C30 H32 CONECT C30 4 N32 C31 C28 H30 CONECT C31 4 C30 1H31 2H31 3H31 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 1H22 2H22 CONECT C21 4 C22 C19 1H21 2H21 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 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 N17 1H16 2H16 CONECT N17 3 C16 1H17 2H17 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 1HC3 2HC3 CONECT C2 4 S1 C3 1HC2 2HC2 CONECT HO4 1 O4A CONECT 1HC3 1 C3A CONECT 2HC3 1 C3A CONECT HC6 1 C6 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HN9 1 N9 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 N17 CONECT 2H17 1 N17 CONECT H18 1 N18 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H23 1 C23 CONECT H26 1 O26 CONECT H27 1 N27 CONECT H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT H32 1 N32 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 END HET MXG 76 HETNAM MXG 2-(1-{2-[4-(2-ACETYLAMINO-PROPIONYLAMINO)-4-CARBOXY- HETNAM 2 MXG BUTYRYLAMINO]-6-AMINO-HEXANOYLAMINO}-2-OXO-ETHYL)-5- HETNAM 3 MXG METHYLENE-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC HETNAM 4 MXG 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 1H3 CONECT N1 3 C1 C3 C4 CONECT C4 3 N1 C5 C7 CONECT C5 3 C4 C6 C8 CONECT C6 4 C5 O2 1H6 2H6 CONECT O2 2 C3 C6 CONECT C7 3 C4 O3 O4 CONECT O3 1 C7 CONECT O4 2 C7 1HO4 CONECT C8 4 C5 S1 1H8 2H8 CONECT O5 2 C2 C9 CONECT C9 4 O5 1H9 2H9 3H9 CONECT N2 3 C2 C10 1HN2 CONECT C10 3 N2 O6 C11 CONECT O6 1 C10 CONECT C11 4 C10 C12 C13 1H11 CONECT C12 3 C11 O7 O8 CONECT O7 2 C12 1HO7 CONECT O8 1 C12 CONECT C13 3 C11 C14 C18 CONECT C14 3 C13 C15 1H14 CONECT C15 3 C14 C16 1H15 CONECT C16 3 C15 C17 O9 CONECT C17 3 C16 C18 1H17 CONECT C18 3 C13 C17 1H18 CONECT O9 2 C16 1HO9 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 1H20 2H20 3H20 CONECT 1HO9 1 O9 CONECT 1H15 1 C15 CONECT 1H14 1 C14 CONECT 1H17 1 C17 CONECT 1H18 1 C18 CONECT 1H11 1 C11 CONECT 1HN2 1 N2 CONECT 1HO7 1 O7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H3 1 C3 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1HO4 1 O4 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 END HET MXL 56 HETSYN MXL 7-((CARBOXY(4-HYDROXYPHENYL)ACETYL)AMINO)-7-METHOXY- HETSYN 2 MXL (3-((1-METHYL-1H-TETRAZOL-5-YL)THIO)METHYL)-8-OXO-5- HETSYN 3 MXL OXA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID HETNAM MXL MOXALACTAM FORMUL MXL C20 H20 N6 O9 S1 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 1HCM 2HCM 3HCM CONECT C6 4 C5 1H6 2H6 3H6 CONECT OGL 2 C1 HOG CONECT HO4 1 O4 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT H2 1 C2 CONECT 1HCM 1 CM CONECT 2HCM 1 CM CONECT 3HCM 1 CM CONECT HOG 1 OGL CONECT H1 1 C1 END HET MXY 26 HETNAM MXY 2-O-METHYL FUCOSE FORMUL MXY C7 H14 O5 RESIDUE MXZ 26 CONECT C1 4 O1 O5 1H1C C2 CONECT C2 4 C1 O2 C3 H2 CONECT C3 4 C2 O3 C4 H3 CONECT C4 4 C3 O4 C5 H4 CONECT C5 4 C4 C6 O5 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 1HMC 2HMC 3HMC CONECT C6 4 C5 1H6C 2H6C 3H6C CONECT 1H1C 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT 1HMC 1 CM CONECT 2HMC 1 CM CONECT 3HMC 1 CM CONECT H1 1 O1 CONECT HA 1 O3 CONECT H4 1 C4 CONECT HB 1 O4 CONECT H5 1 C5 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 3H6C 1 C6 END HET MXZ 26 HETNAM MXZ 6-DEOXY-2-O-METHYL-ALPHA-L-GALACTOPYRANOSE FORMUL MXZ C7 H14 O5 RESIDUE MYA 125 CONECT N6A 3 C6A 1H6A 2H6A CONECT C6A 3 N6A N1A C5A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A CH2A 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 CH8A CONECT CFM 4 CEM 1HFM 2HFM 3HFM CONECT CBM 4 CCM CAM 1HBM 2HBM CONECT CCM 4 CBM CDM 1HCM 2HCM CONECT CDM 4 CCM CEM 1HDM 2HDM CONECT CEM 4 CFM CDM 1HEM 2HEM CONECT CAM 4 CBM C9M 1HAM 2HAM CONECT C9M 4 CAM C8M 1H9M 2H9M CONECT C8M 4 C9M C7M 1H8M 2H8M CONECT C7M 4 C8M C6M 1H7M 2H7M CONECT C3M 4 C4M C2M 1H3M 2H3M CONECT C4M 4 C3M C5M 1H4M 2H4M CONECT C5M 4 C4M C6M 1H5M 2H5M CONECT C6M 4 C7M C5M 1H6M 2H6M CONECT C2M 3 C3M O2M S1 CONECT O2M 1 C2M CONECT P3X 4 O7A O8A O9A O3X CONECT O7A 2 P3X OH7A CONECT O8A 2 P3X OH8A CONECT O9A 1 P3X CONECT O3X 2 P3X C3X CONECT S1 2 C2M C2 CONECT N4 3 C5 C3 1HN4 CONECT C5 3 N4 O5 C6 CONECT O5 1 C5 CONECT C6 4 C5 C7 1HC6 2HC6 CONECT C7 4 C6 N8 1HC7 2HC7 CONECT N8 3 C7 C9 1HN8 CONECT C9 3 N8 O9 C10 CONECT O9 1 C9 CONECT C13 4 C11 1H13 2H13 3H13 CONECT C11 4 C13 C14 C12 C10 CONECT C14 4 C11 1H14 2H14 3H14 CONECT C12 4 C11 O6A 1H12 2H12 CONECT P1A 4 O2A O1A O3A O5X CONECT O2A 2 P1A OH2A CONECT O1A 1 P1A CONECT O3A 2 P1A P2A CONECT O5X 2 P1A C5X CONECT C4X 5 O4X C3X C5X 1H4X 1H3X CONECT O4X 2 C4X C1X CONECT C1X 4 N9A O4X C2X CH1X CONECT C2X 4 C1X O2X C3X CH2X CONECT O2X 2 C2X OH2X CONECT C3X 3 O3X C4X C2X CONECT C5X 4 O5X C4X 1H5X 2H5X CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 2 P2A OH4A CONECT O5A 1 P2A CONECT O6A 2 C12 P2A CONECT C10 5 C9 C11 O10 CH10 OH10 CONECT O10 1 C10 CONECT C3 4 N4 C2 1HC3 2HC3 CONECT C2 4 S1 C3 1HC2 2HC2 CONECT 1HFM 1 CFM CONECT 2HFM 1 CFM CONECT 3HFM 1 CFM CONECT 1HEM 1 CEM CONECT 2HEM 1 CEM CONECT 1HDM 1 CDM CONECT 2HDM 1 CDM CONECT 1HCM 1 CCM CONECT 2HCM 1 CCM CONECT 1HBM 1 CBM CONECT 2HBM 1 CBM CONECT 1HAM 1 CAM CONECT 2HAM 1 CAM CONECT 1H9M 1 C9M CONECT 2H9M 1 C9M CONECT 1H8M 1 C8M CONECT 2H8M 1 C8M CONECT 1H7M 1 C7M CONECT 2H7M 1 C7M CONECT 1H6M 1 C6M CONECT 2H6M 1 C6M CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 1H4M 1 C4M CONECT 2H4M 1 C4M CONECT 1H3M 1 C3M CONECT 2H3M 1 C3M CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 1HN4 1 N4 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 1HN8 1 N8 CONECT CH10 1 C10 CONECT OH10 1 C10 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT OH4A 1 O4A CONECT OH2A 1 O2A CONECT 1H5X 1 C5X CONECT 2H5X 1 C5X CONECT 1H4X 1 C4X CONECT 1H3X 1 C4X CONECT OH7A 1 O7A CONECT OH8A 1 O8A CONECT CH2X 1 C2X CONECT OH2X 1 O2X CONECT CH1X 1 C1X CONECT CH8A 1 C8A CONECT CH2A 1 C2A CONECT 1H6A 1 N6A CONECT 2H6A 1 N6A 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- HETSYN 2 MYC BENZOPYRAN-4-ONE; 3,3',4',5,5',7-HEXAHYDROXYFLAVONE; HETSYN 3 MYC MYRICETIN; 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 1H53 2H53 3H53 CONECT O51 2 C53 C46 CONECT C46 3 O51 C47 C39 CONECT C47 3 C46 C52 C48 CONECT C52 4 C47 1H52 2H52 3H52 CONECT C48 3 C47 C49 C41 CONECT C49 4 C48 O50 1H49 2H49 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 1H38 2H38 CONECT C37 4 C38 O36 1H37 2H37 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 1H34 2H34 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 1H28 2H28 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 1H11 2H11 CONECT 1H11 1 N11 CONECT 2H11 1 N11 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 O21 CONECT H25 1 O25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H44 1 O44 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT H45 1 O45 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT H31 1 O31 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 3H53 1 C53 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT 3H52 1 C52 CONECT 1H49 1 C49 CONECT 2H49 1 C49 END HET MYD 72 HETSYN MYD C2-MYCOPHENOLIC ADENINE DINUCLEOTIDE HETNAM MYD {[5-(6-AMINO-PURIN-7-YL)-3,4-DIHYDROXY-TETRAHYDRO- HETNAM 2 MYD FURAN-2-YLMETHOXY]-HYDROXY-PHOSPHORYLMETHYL}- HETNAM 3 MYD PHOSPHONIC ACID MONO-[2-(4-HYDROXY-6-METHOXY-7-METHYL- HETNAM 4 MYD 3-OXO-1,3-DIHYDRO-ISOBENZOFURAN-5-YL)-ETHYL] ESTER FORMUL MYD C23 H29 N5 O13 P2 RESIDUE MYE 56 CONECT C2 4 C3 C1 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C26 N6 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 1H10 2H10 CONECT C11 4 C10 C12 C13 H11 CONECT C12 4 C11 1H12 2H12 3H12 CONECT C13 4 C11 1H13 2H13 3H13 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 1H18 2H18 CONECT C19 3 C18 C25 C20 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C24 BR2 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 1H1 2H1 3H1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT H26 1 C26 CONECT HN6 1 N6 CONECT H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT H14 1 N14 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H21 1 C21 CONECT H20 1 C20 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 END HET MYE 56 HETNAM MYE N2-({[(4-BROMOPHENYL)METHYL]OXY}CARBONYL)-N1-[(1S)-1- HETNAM 2 MYE FORMYLPENTYL]-L-LEUCINAMIDE FORMUL MYE C20 H29 N2 O4 BR1 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 1H12 2H12 CONECT N8 3 C8 1HN8 2HN8 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 0HO1 CONECT O11 2 C7 C11 CONECT O12 2 C12 2HO1 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 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1HN8 1 N8 CONECT 2HN8 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 0HO1 1 O10 CONECT 2HO1 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 5 C22 C24 N4 1H23 2H23 CONECT C21 4 N3 C22 1H21 2H21 CONECT C22 4 C23 C21 1H22 2H22 CONECT C25 4 N3 C24 1H25 2H25 CONECT C24 4 C23 C25 1H24 2H24 CONECT C20 3 N3 O4 N2 CONECT O4 1 C20 CONECT N4 3 C23 C29 C26 CONECT C29 4 N4 C28 1H29 2H29 CONECT C28 4 C29 O5 1H28 2H28 CONECT C26 4 N4 C27 1H26 2H26 CONECT C27 4 C26 O5 1H27 2H27 CONECT O5 2 C28 C27 CONECT N2 3 C20 C12 HN2 CONECT C12 3 N2 C13 C11 CONECT C13 4 C12 C14 1H13 2H13 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 1HC8 2HC8 CONECT C10 4 C9 1H10 2H10 3H10 CONECT C9 4 C8 C10 1HC9 2HC9 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 HC3 1 C3 CONECT HC2 1 C2 CONECT HC1 1 C1 CONECT HC6 1 C6 CONECT HC5 1 C5 CONECT HCM 1 CM CONECT HCT 1 CT CONECT HC7 1 C7 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 END HET MYP 83 HETNAM MYP 4-MORPHOLIN-4-YL-PIPERIDINE-1-CARBOXYLIC ACID [1-(3- HETNAM 2 MYP BENZENESULFONYL-1-PROPYL-ALLYLCARBAMOYL)-2- HETNAM 3 MYP PHENYLETHYL]-AMIDE 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 HO3 C4 CONECT O4 1 C4 CONECT C1 3 O1 O2 C2 CONECT C2 4 S C1 C3 H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 3 O3 O4 C3 CONECT AU 1 S CONECT HO3 1 O3 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET MYQ 15 HETSYN MYQ MYOCRISIN HETNAM MYQ (S)-(1,2-DICARBOXYETHYLTHIO)GOLD FORMUL MYQ C4 H5 O4 AU1 S1 RESIDUE MYR 44 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT HO2 1 O2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 END HET MYR 44 HETNAM MYR MYRISTIC ACID FORMUL MYR C14 H28 O2 RESIDUE MYS 47 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 1H15 2H15 3H15 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 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 1H9 2H9 3H9 CONECT C10 4 C7 C9 C11 C12 CONECT C11 4 C10 1H11 2H11 3H11 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 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 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 MYX 66 CONECT O1 1 C1 CONECT C1 3 O1 N1 C2 CONECT N1 3 C1 1HN1 2HN1 CONECT C2 3 C1 H2 C3 CONECT C3 3 C2 O2 C5 CONECT O2 2 C3 C4 CONECT C4 4 O2 1H4 2H4 3H4 CONECT C5 4 C3 H5 C6 C7 CONECT C6 4 C5 1H6 2H6 3H6 CONECT C7 4 C5 H7 O3 C9 CONECT O3 2 C7 C8 CONECT C8 4 O3 1H8 2H8 3H8 CONECT C9 3 C7 H9 C10 CONECT C10 3 C9 H10 C11 CONECT C11 3 C10 C12 N2 CONECT C12 3 C11 H12 S1 CONECT N2 2 C11 C13 CONECT C13 3 N2 S1 C14 CONECT C14 3 C13 C15 N3 CONECT C15 3 C14 H15 S2 CONECT N3 2 C14 C16 CONECT C16 3 N3 S2 C17 CONECT C17 4 C16 H17 C19 C18 CONECT C18 4 C17 1H18 2H18 3H18 CONECT C19 3 C17 H19 C20 CONECT C20 3 C19 H20 C21 CONECT C21 3 C20 H21 C22 CONECT C22 3 C21 H22 C23 CONECT C23 4 C22 H23 C24 C25 CONECT C24 4 C23 1H24 2H24 3H24 CONECT C25 4 C23 1H25 2H25 3H25 CONECT S1 2 C12 C13 CONECT S2 2 C15 C16 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 END HET MYX 66 HETSYN MYX 7-[2'-(1,6-DIMETHYL-HEPTA-2,4-DIENYL)-[2,4'] HETSYN 2 MYX BITHIAZOLYL-4-YL]-3,5-DIMETHOXY-4-METHYL-HEPTA-2,6- HETSYN 3 MYX DIENOIC ACID AMIDE; MYXOTHIAZOL HETNAM MYX (2Z,6E)-7-{2'-[(2E,4E)-1,6-DIMETHYLHEPTA-2,4-DIENYL]- HETNAM 2 MYX 2,4'-BI-1,3-THIAZOL-4-YL}-3,5-DIMETHOXY-4-METHYLHEPTA- HETNAM 3 MYX 2,6-DIENAMIDE FORMUL MYX C25 H33 N3 O3 S2 RESIDUE MYY 108 CONECT C38 4 C37 1H38 2H38 3H38 CONECT C37 4 C38 C36 1H37 2H37 CONECT C36 4 C37 C35 1H36 2H36 CONECT C35 4 C36 C34 1H35 2H35 CONECT C34 4 C35 C33 1H34 2H34 CONECT C33 4 C34 C32 1H33 2H33 CONECT C32 4 C33 C31 1H32 2H32 CONECT C31 4 C32 C30 1H31 2H31 CONECT C30 4 C31 C29 1H30 2H30 CONECT C29 4 C30 C28 1H29 2H29 CONECT C28 4 C29 C27 1H28 2H28 CONECT C27 4 C28 C26 1H27 2H27 CONECT C26 4 C27 C25 1H26 2H26 CONECT C25 4 C26 C24 1H25 2H25 CONECT C24 4 C25 C23 1H24 2H24 CONECT C23 3 C24 O10 O8 CONECT O10 1 C23 CONECT O8 2 C23 C6 CONECT C6 4 O8 C5 1H6C 2H6C CONECT C5 4 C6 C4 O7 H5 CONECT C4 4 C5 O6 1H4C 2H4C 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 3 C5 C7 H7 CONECT C7 3 O7 O9 C8 CONECT O9 1 C7 CONECT C8 4 C7 C9 1H8C 2H8C CONECT C9 4 C8 C10 1H9C 2H9C CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 1H20 2H20 3H20 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 1 C38 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT H5 1 C5 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT H7 1 O7 CONECT H4 1 O4 CONECT H3 1 O3 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 END HET MYY 108 HETNAM MYY (2R)-3-(PHOSPHONOOXY)-2-(TETRADECANOYLOXY)PROPYL HETNAM 2 MYY PALMITATE FORMUL MYY C33 H66 O8 P1 RESIDUE MZM 23 CONECT N1 3 S1 1HN1 2HN1 CONECT S1 4 N1 C1 O1 O2 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 N3 C5 CONECT C5 4 N2 1H5 2H5 3H5 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 1H4 2H4 3H4 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HN4 1 N4 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 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* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* CH4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* O3* C2* CH3* CONECT O3* 2 C3* OH3* CONECT C2* 4 C3* O2* C1* CH2* CONECT O2* 2 C2* OH2* CONECT C1* 4 O4* C2* N1 CH1* 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 1HN6 2HN6 CONECT O5 1 C5 CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT CH4* 1 C4* CONECT CH3* 1 C3* CONECT OH3* 1 O3* CONECT CH2* 1 C2* CONECT OH2* 1 O2* CONECT CH1* 1 C1* CONECT HC2 1 C2 CONECT HN3 1 N3 CONECT 1HN6 1 N6 CONECT 2HN6 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 O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 2HO* CONECT C1* 4 O4* C2* H1* 2H1* CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H1* 1 C1* CONECT 2H1* 1 C1* CONECT H3T 1 O3* END HET N 24 HETNAM N ANY 5'-MONOPHOSPHATE NUCLEOTIDE FORMUL N C5 H11 O7 P1 RESIDUE N12 70 CONECT C1 3 O26 C2 O27 CONECT C2 4 C1 N3 1H2 2H2 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 C6 H4 CONECT C5 3 C4 N14 O13 CONECT C6 4 C4 C7 1H6 2H6 CONECT C7 4 C6 C12 C8 H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C7 C11 1H12 2H12 CONECT O13 1 C5 CONECT N14 3 C5 C15 HN14 CONECT C15 4 N14 C31 C16 C32 CONECT C16 3 C15 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 HN18 CONECT C19 4 N18 C20 1H19 2H19 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 N30 N29 CONECT N29 2 C28 HN29 CONECT N30 3 C28 1H30 2H30 CONECT C31 4 C15 C33 1H31 2H31 CONECT C32 4 C15 C34 1H32 2H32 CONECT C33 4 C31 C34 1H33 2H33 CONECT C34 4 C32 C33 1H34 2H34 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT HN14 1 N14 CONECT HN18 1 N18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT HO27 1 O27 CONECT HN29 1 N29 CONECT 1H30 1 N30 CONECT 2H30 1 N30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 END HET N12 70 HETNAM N12 N-[(1R)-2-[(1-{[({6-[AMINO(IMINO)METHYL]PYRIDIN-3-YL} HETNAM 2 N12 METHYL)AMINO]CARBONYL}CYCLOPENTYL)AMINO]-1- HETNAM 3 N12 (CYCLOHEXYLMETHYL)-2-OXOETHYL]GLYCINE FORMUL N12 C24 H36 N6 O4 RESIDUE N1H 47 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 1HN7 2HN7 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' C31' C4' CONECT C31' 4 C3' C32' 1H31 2H31 CONECT C32' 3C31' O33' O34' CONECT O33' 2C32' H33' CONECT O34' 1C32' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' C1'' CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' H6' CONECT C1'' 3 C5' C2'' C6'' CONECT C2'' 3C1'' C3'' H2'' CONECT C3'' 3C2'' C4'' H3'' CONECT C4'' 3C3'' C5'' H4'' CONECT C5'' 3C4'' N5'' C6'' CONECT N5'' 3C5'' O51 O52 CONECT O51 2N5'' H51 CONECT O52 1N5'' CONECT C6'' 3C1'' C5'' H6'' CONECT H2 1 C2 CONECT H3 1 C3 CONECT 1HN7 1 N7 CONECT 2HN7 1 N7 CONECT HN3 1 N3 CONECT HN4 1 CN4 CONECT H2' 1 C2' CONECT 1H31 1C31' CONECT 2H31 1C31' CONECT H33' 1O33' CONECT H4' 1 C4' CONECT H6' 1 O6' CONECT H2'' 1C2'' CONECT H3'' 1C3'' CONECT H4'' 1C4'' CONECT H51 1 O51 CONECT H6'' 1C6'' END HET N1H 47 HETNAM N1H {5-(5-AMINO-1H-PYRROLO[3,2-B]PYRIDIN-2-YL)-6-HYDROXY- HETNAM 2 N1H 3'-NITRO-BIPHENYL-3-YL]-ACETIC ACID FORMUL N1H C21 H17 N4 O5 RESIDUE N1T 45 CONECT C1' 3 C2' C6' H1' CONECT C2' 3 C1' N3' CM2 CONECT CM2 4 C2' 1HM2 2HM2 3HM2 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' C5' N4' CONECT N4' 3 C4' 1HN4 2HN4 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 C1' C5' H6' CONECT C7' 4 C5' N3 1H7' 2H7' 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 1HM4 2HM4 3HM4 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 O7 1H7 2H7 CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 1 PB CONECT O3B 2 PB 3HOB CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT H1' 1 C1' CONECT 1HN4 1 N4' CONECT 2HN4 1 N4' CONECT H6' 1 C6' CONECT 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT H2 1 C2 CONECT 1HM4 1 CM4 CONECT 2HM4 1 CM4 CONECT 3HM4 1 CM4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 2HOA 1 O2A CONECT 3HOB 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 N3 N1 N2 CONECT O23 2 C20 H23 CONECT C8 3 N7 H8 N9 CONECT C10 4 C11 1H10 2H10 O6 CONECT C11 4 C10 C12 C16 H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C11 C15 1H16 2H16 CONECT C19 3 C18 H19 C20 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 H9 C4 CONECT C4 3 C5 N9 N3 CONECT N3 2 C2 C4 CONECT N2 3 C2 H2 C17 CONECT C17 3 C22 N2 C18 CONECT C18 3 C19 C17 H18 CONECT H23 1 O23 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H2 1 N2 CONECT H9 1 N9 CONECT H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 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 1H8 2H8 3H8 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 1H15 2H15 CONECT C16 4 C15 C17 C18 C19 CONECT C17 4 N9 C16 1H17 2H17 CONECT C18 4 C16 1H18 2H18 3H18 CONECT C19 4 C16 1H19 2H19 3H19 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 1H34 2H34 3H34 CONECT O24 1 C23 CONECT O26 2 N25 HOQ CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT HNP 1 N25 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT HOQ 1 O26 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 END HET N25 61 HETNAM N25 1,3-BIS-(4-METHOXY-BENZENESULFONYL)-5,5-DIMETHYL- HETNAM 2 N25 HEXAHYDRO-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' 1H1' 2H1' CONECT C2' 4 C1' 1H2' 2H2' 3H2' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 3H2' 1 C2' END HET N2B 18 HETNAM N2B ETHYLBENZENE FORMUL N2B C8 H10 RESIDUE N2C 20 CONECT N 3 CN CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA SG 1HB 2HB CONECT SG 2 CB CD CONECT CD 4 SG 1HD 2HD 3HD CONECT CN 4 N 1HN 2HN 3HN CONECT C 3 CA OXT O CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 CN CONECT 2HN 1 CN CONECT 3HN 1 CN CONECT HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 3HD 1 CD 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 1HN 2HN 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 1HN 1 N CONECT 2HN 1 N END HET N2M 24 HETNAM N2M 5-AMINO-NAPHTALENE-2-MONOSULFONATE FORMUL N2M C10 H9 N1 O3 S1 RESIDUE N2P 21 CONECT C1 4 NE2 C2 1H1C 2H1C CONECT C2 4 C1 C3 1H2C 2H2C CONECT C3 4 C2 1H3C 2H3C C4 CONECT C4 4 C3 1H4C 2H4C C5 CONECT NE2 3 C1 1HE2 2HE2 CONECT C5 4 C4 N1 1H5C 2H5C CONECT N1 3 C5 1H1N 2H1N CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 1HE2 1 NE2 CONECT 2HE2 1 NE2 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT 1H1N 1 N1 CONECT 2H1N 1 N1 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 END HET N2P 21 HETNAM N2P PENTANE-1,5-DIAMINE FORMUL N2P C5 H14 N2 RESIDUE N2T 54 CONECT C1 3 C2 F41 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C10 C4 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 1H11 2H11 CONECT N12 3 C11 C8 C13 CONECT C13 4 N12 C14 C17 H13 CONECT C14 3 C10 C13 H14 CONECT C17 3 C13 C23 C19 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 C26 C35 CONECT C35 4 N1 C12 C15 H35 CONECT F40 1 C4 CONECT F41 1 C1 CONECT O2 1 C8 CONECT C15 4 C35 C9 1H15 2H15 CONECT C26 4 N1 1H26 2H26 3H26 CONECT C12 4 C35 C16 1H12 2H12 CONECT C9 4 C15 N2 1H9 2H9 CONECT C16 4 C12 N2 1H16 2H16 CONECT N2 3 C9 C16 HN2 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT H35 1 C35 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT HN2 1 N2 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H5 1 C5 END HET N2T 54 HETNAM N2T (2S)-4-(2,5-DIFLUOROPHENYL)-N-METHYL-2-PHENYL-N- HETNAM 2 N2T PIPERIDIN-4-YL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE FORMUL N2T C23 H25 N3 O1 F2 RESIDUE N3B 60 CONECT C1 3 C6 HA1 C2 CONECT C2 3 C1 F7 C3 CONECT C3 3 C2 HA2 C4 CONECT C4 3 C3 C5 HB1 CONECT C5 3 C4 C8 C6 CONECT C6 3 C1 C5 HB2 CONECT F7 1 C2 CONECT C8 3 C5 C13 C9 CONECT C9 3 C8 HC1 C10 CONECT C10 3 C9 C11 HD1 CONECT C11 3 C10 C14 C12 CONECT C12 3 C11 HD2 C13 CONECT C13 3 C8 C12 HC2 CONECT C14 3 C11 N16 O15 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 N29 C22 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 H51 C30 CONECT C30 4 N29 HH1 HH2 C31 CONECT C31 4 C30 HI1 HI2 S32 CONECT S32 2 C31 C33 CONECT C33 3 S32 C38 C34 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 H51 1 N29 CONECT HG 1 C19 CONECT HE 1 C23 CONECT HF 1 C22 CONECT H47 1 N16 CONECT HD2 1 C12 CONECT HC2 1 C13 CONECT HC1 1 C9 CONECT HD1 1 C10 CONECT HB2 1 C6 CONECT HA1 1 C1 CONECT HA2 1 C3 CONECT HB1 1 C4 CONECT HH1 1 C30 CONECT HH2 1 C30 CONECT HI1 1 C31 CONECT HI2 1 C31 CONECT HJ2 1 C38 CONECT HK2 1 C37 CONECT HL 1 C36 CONECT HK1 1 C35 CONECT HJ1 1 C34 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 N3 O5 F1 S2 RESIDUE N3E 46 CONECT O2 1 C2 CONECT C2 3 O2 N3 N1 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 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' 1H5' 2H5' 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' C8 C13 CONECT C13 4 N7 C12 1H13 2H13 CONECT C8 4 N7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C12 C11 H10 CONECT C12 4 C13 C10 1H12 2H12 CONECT C11 3 C10 O13 O12 CONECT O13 2 C11 H13 CONECT O12 1 C11 CONECT H5' 1 O5' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H13 1 O13 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN3 1 N3 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- HETNAM 2 N3E ARABINOFURANOSYL]PYRIMIDINE-2,4(1H,3H)-DIONE FORMUL N3E C15 H21 N3 O7 RESIDUE N3T 45 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' C3' CM2 CONECT CM2 4 C2' 1HM2 2HM2 3HM2 CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' N4' CONECT N4' 3 C4' 1HN4 2HN4 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 N1' C5' H6' CONECT C7' 4 C5' N3 1H7' 2H7' 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 1HM4 2HM4 3HM4 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 O7 1H7 2H7 CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 1 PB CONECT O3B 2 PB 3HOB CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT H3' 1 C3' CONECT 1HN4 1 N4' CONECT 2HN4 1 N4' CONECT H6' 1 C6' CONECT 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT H2 1 C2 CONECT 1HM4 1 CM4 CONECT 2HM4 1 CM4 CONECT 3HM4 1 CM4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 2HOA 1 O2A CONECT 3HOB 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 1H10 2H10 CONECT C11 4 C10 C12 C16 H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C11 C15 1H16 2H16 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 1H25 2H25 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 H2 1 N2 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT 1H25 1 N25 CONECT 2H25 1 N25 CONECT H8 1 C8 CONECT H9 1 N9 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' 1H1' 2H1' CONECT C2' 4 C1' C3' 1H2' 2H2' CONECT C3' 4 C2' C4' 1H3' 2H3' CONECT C4' 4 C3' 1H4' 2H4' 3H4' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H4' 1 C4' CONECT 2H4' 1 C4' CONECT 3H4' 1 C4' END HET N4B 24 HETNAM N4B N-BUTYLBENZENE FORMUL N4B C10 H14 RESIDUE N4T 46 CONECT C1 3 C2 F41 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C10 C4 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 1H11 2H11 CONECT N12 3 C11 C8 C13 CONECT C13 4 N12 C14 C17 H13 CONECT C14 3 C10 C13 H14 CONECT C17 3 C13 C23 C19 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 N1 C35 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 1H15 2H15 CONECT N1 3 C7 1HN1 2HN1 CONECT C12 4 C35 C15 1H12 2H12 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H7 1 C7 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H35 1 C35 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H12 1 C12 CONECT 2H12 1 C12 END HET N4T 46 HETNAM N4T (1S)-1-CYCLOPROPYL-2-[(2S)-4-(2,5-DIFLUOROPHENYL)-2- HETNAM 2 N4T PHENYL-2,5-DIHYDRO-1H-PYRROL-1-YL]-2-OXOETHANAMINE FORMUL N4T C21 H20 N2 O1 F2 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 1H5C 2H5C CONECT C6 4 C2 C5 1H6C 2H6C 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 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT 1H6C 1 C6 CONECT 2H6C 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 N5T 42 CONECT C1 3 C2 F41 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C10 C4 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 1H11 2H11 CONECT N12 3 C11 C29 C13 CONECT C13 4 N12 C14 C17 H13 CONECT C14 3 C10 C13 H14 CONECT C17 3 C13 C23 C19 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 1H31 2H31 3H31 CONECT C35 4 N30 1H35 2H35 3H35 CONECT O39 1 C29 CONECT F40 1 C4 CONECT F41 1 C1 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H5 1 C5 END HET N5T 42 HETNAM N5T (2S)-4-(2,5-DIFLUOROPHENYL)-N,N-DIMETHYL-2-PHENYL-2,5- HETNAM 2 N5T DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE FORMUL N5T C19 H18 N2 O1 F2 RESIDUE N69 44 CONECT N2 3 C2 1H2N 2H2N 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 1H19 2H19 3H19 CONECT C18 4 C17 1H18 2H18 3H18 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 1H10 2H10 CONECT C11 4 C10 C12 C16 H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C11 C15 1H16 2H16 CONECT 1H2N 1 N2 CONECT 2H2N 1 N2 CONECT H9 1 N9 CONECT H17 1 C17 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 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 O5* O1P O3P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 1HN2 2HN2 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 1HN6 2HN6 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 O2* 2 C2* 2HO* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H3T CONECT O3P 2 P 3HOP CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H8 1 C8 CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 END HET N6G 39 HETNAM N6G ((2R,3S,4R,5S)-5-(2,6-DIAMINO-9H-PURIN-9-YL)-3,4- HETNAM 2 N6G DIHYDROXY-TETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN HETNAM 3 N6G PHOSPHATE FORMUL N6G C10 H15 N6 O7 P1 RESIDUE N76 50 CONECT C2 3 N3 N1 N2 CONECT C8 3 N9 H8 N7 CONECT C10 4 C11 1H10 2H10 O6 CONECT C11 4 C10 C16 C12 H11 CONECT C12 4 C11 1H12 2H12 C13 CONECT C13 4 C12 1H13 2H13 C14 CONECT C14 4 C13 1H14 2H14 C15 CONECT C15 4 C14 1H15 2H15 C16 CONECT C16 4 C11 C15 1H16 2H16 CONECT C19 3 C18 H19 C20 CONECT C20 3 C19 C21 S23 CONECT N2 3 C2 1HN2 C22 CONECT C21 3 C20 H21 C22 CONECT C22 3 N2 C21 C17 CONECT N26 31H26 2H26 S23 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 O6 CONECT O6 2 C10 C6 CONECT C5 3 C6 N7 C4 CONECT N7 2 C8 C5 CONECT N9 3 C8 HN9 C4 CONECT C4 3 C5 N9 N3 CONECT N3 2 C2 C4 CONECT C17 3 C22 H17 C18 CONECT C18 3 C19 C17 H18 CONECT S23 4 C20 N26 O25 O24 CONECT O24 1 S23 CONECT O25 1 S23 CONECT 1H26 1 N26 CONECT 2H26 1 N26 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 C11 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1HN2 1 N2 CONECT HN9 1 N9 END HET N76 50 HETNAM N76 3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)- HETNAM 2 N76 BENZENESULFONAMIDE FORMUL N76 C18 H22 N6 O3 S1 RESIDUE N7P 22 CONECT O10 2 H10 C1 CONECT C1 3 O10 O11 C2 CONECT O11 1 C1 CONECT C2 4 C1 H2 N6 C3 CONECT N6 3 C2 C7 C5 CONECT C7 3 N6 O9 C8 CONECT O9 1 C7 CONECT C8 4 C7 1H8 2H8 3H8 CONECT C5 4 N6 1H5 2H5 C4 CONECT C4 4 C5 1H4 2H4 C3 CONECT C3 4 C2 C4 1H3 2H3 CONECT H10 1 O10 CONECT H2 1 C2 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 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 1H01 2H01 3H01 CONECT C02 4 C01 C03 1H02 2H02 CONECT C03 4 C02 C04 1H03 2H03 CONECT C04 4 C03 C05 1H04 2H04 CONECT C05 4 C04 C06 1H05 2H05 CONECT C06 4 C05 C07 1H06 2H06 CONECT C07 4 C06 C08 1H07 2H07 CONECT C08 4 C07 O09 1H08 2H08 CONECT O09 2 C08 C10 CONECT C10 4 O09 C11 1H10 2H10 CONECT C11 4 C10 O12 1H11 2H11 CONECT O12 2 C11 C13 CONECT C13 4 O12 C14 1H13 2H13 CONECT C14 4 C13 O15 1H14 2H14 CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 1H16 2H16 CONECT C17 4 C16 O18 1H17 2H17 CONECT O18 2 C17 C19 CONECT C19 4 O18 C20 1H19 2H19 CONECT C20 4 C19 O21 1H20 2H20 CONECT O21 2 C20 C22 CONECT C22 4 O21 C23 1H22 2H22 CONECT C23 4 C22 O24 1H23 2H23 CONECT O24 2 C23 H24 CONECT H24 1 O24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H08 1 C08 CONECT 2H08 1 C08 CONECT 1H07 1 C07 CONECT 2H07 1 C07 CONECT 1H06 1 C06 CONECT 2H06 1 C06 CONECT 1H05 1 C05 CONECT 2H05 1 C05 CONECT 1H04 1 C04 CONECT 2H04 1 C04 CONECT 1H03 1 C03 CONECT 2H03 1 C03 CONECT 1H02 1 C02 CONECT 2H02 1 C02 CONECT 1H01 1 C01 CONECT 2H01 1 C01 CONECT 3H01 1 C01 END HET N8E 62 HETSYN N8E N-OCTYLPENTAOXYETHYLENE; PENTAETHYLENE GLYCOL HETSYN 2 N8E MONOOCTYL ETHER; OCTYLPENTAGLYCOL N- HETSYN 3 N8E OCTYLPENTAOXYETHYLENE HETNAM N8E 3,6,9,12,15-PENTAOXATRICOSAN-1-OL FORMUL N8E C18 H38 O6 RESIDUE N8T 79 CONECT CBD 4 CBE CBC 1HBD 2HBD CONECT CBE 4 CBD CAQ 1HBE 2HBE CONECT CAQ 4 CBE CAP 1HAQ 2HAQ CONECT CAP 4 CAQ CAO 1HAP 2HAP 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 1HAB 2HAB CONECT CAC 4 CAB CAD 1HAC 2HAC CONECT CAD 4 CAC CAE 1HAD 2HAD CONECT CAE 4 CAD CAF 1HAE 2HAE CONECT CAF 4 CAE CAG 1HAF 2HAF CONECT CAG 4 CAF CAH 1HAG 2HAG CONECT CAH 4 CAG CAI 1HAH 2HAH CONECT CAI 4 CAH SAJ 1HAI 2HAI CONECT SAJ 2 CAI CAU CONECT CAU 3 SAJ CAV CAT CONECT CAV 3 CAU CAW CBJ CONECT CAW 4 CAV CAX 2HAW 1HAW CONECT CAX 4 CAW CBL 1HAX 2HAX CONECT CBL 4 CAX CBK 1HBL 2HBL CONECT CBK 4 CBL CBJ 1HBK 2HBK 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 1HBD 1 CBD CONECT 2HBD 1 CBD CONECT 1HBE 1 CBE CONECT 2HBE 1 CBE CONECT 1HAQ 1 CAQ CONECT 2HAQ 1 CAQ CONECT 1HAP 1 CAP CONECT 2HAP 1 CAP CONECT HAZ 1 CAZ CONECT HAY 1 CAY CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAA 1 NAA CONECT 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HAE 1 CAE CONECT 2HAE 1 CAE CONECT 1HAF 1 CAF CONECT 2HAF 1 CAF CONECT 1HAG 1 CAG CONECT 2HAG 1 CAG CONECT 1HAH 1 CAH CONECT 2HAH 1 CAH CONECT 1HAI 1 CAI CONECT 2HAI 1 CAI CONECT 1HAW 1 CAW CONECT 2HAW 1 CAW CONECT 1HAX 1 CAX CONECT 2HAX 1 CAX CONECT 1HBL 1 CBL CONECT 2HBL 1 CBL CONECT 1HBK 1 CBK CONECT 2HBK 1 CBK CONECT HBG 1 CBG CONECT HAS 1 CAS CONECT HAR 1 CAR CONECT HBF 1 CBF END HET N8T 79 HETSYN N8T N-(1,2,3,4-TETRAHYDROACRIDIN-9-YL)-8-[(1,2,3,4- HETSYN 2 N8T TETRAHYDROACRIDIN-9-YL)THIO]-O CTAN-1-AMINE HETNAM N8T N-[8-(1,2,3,4-TETRAHYDROACRIDIN-9-YLTHIO)OCTYL]-1,2,3, HETNAM 2 N8T 4-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 C10 C4 CONECT C4 3 C3 F40 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C3 C14 N1 CONECT N1 2 C10 N12 CONECT N12 3 N1 C29 C13 CONECT C13 4 N12 C17 C7 C14 CONECT C14 4 C10 C13 1H14 2H14 CONECT C17 3 C13 C23 C19 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 O39 N30 CONECT N30 3 C29 C31 HN30 CONECT C31 4 N30 C9 1H31 2H31 CONECT O39 1 C29 CONECT F40 1 C4 CONECT F41 1 C1 CONECT C7 4 C13 C8 1H7 2H7 CONECT C8 4 C7 C11 1H8 2H8 CONECT C9 4 C31 1H9 2H9 3H9 CONECT C11 4 C8 N2 1H11 2H11 CONECT N2 3 C11 1HN2 2HN2 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H14 1 C14 CONECT 2H14 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 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 END HET N9H 52 HETNAM N9H (5S)-5-(3-AMINOPROPYL)-3-(2,5-DIFLUOROPHENYL)-N-ETHYL- HETNAM 2 N9H 5-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOXAMIDE FORMUL N9H C21 H24 N4 O1 F2 RESIDUE NA 1 CONECT NA 0 END HET NA 1 HETNAM NA SODIUM ION FORMUL NA NA1 1+ RESIDUE NA1 33 CONECT C1 4 C2 O5 1H1C O1 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 1H6C 2H6C CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 1H8C 2H8C 3H8C CONECT N2 3 C2 C7 HA CONECT O1 2 C1 1HO CONECT O3 2 C3 HB CONECT O4 2 C4 HC CONECT O5 2 C1 C5 CONECT O6 2 C6 C9 CONECT C9 4 O6 1H9C 2H9C 3H9C CONECT O7 1 C7 CONECT 1H1C 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 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 3H8C 1 C8 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 3H9C 1 C9 CONECT 1HO 1 O1 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 3NA 1HO1 2HO1 CONECT O2 3NA 1HO2 2HO2 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 CONECT 1HO2 1 O2 CONECT 2HO2 1 O2 END HET NA2 7 HETNAM NA2 SODIUM ION, 2 WATER COORDINATED FORMUL NA2 H4 O2 NA1 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 N1 O4 CONECT O4 1 C5 CONECT N1 3 C5 C3 HN1 CONECT C3 4 N1 C4 C2 H3 CONECT C2 4 C3 C1 1H2 2H2 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 H4 1 C4 CONECT H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HO2 1 O2 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H7 1 C7 END HET NA3 26 HETNAM NA3 (3S)-3-{[(5-BROMOPYRIDIN-3-YL)CARBONYL]AMINO}-4- HETNAM 2 NA3 OXOBUTANOIC ACID FORMUL NA3 C10 H9 N2 O4 BR1 RESIDUE NA4 39 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C11 C9 CONECT C9 3 C8 H9 N2 CONECT N2 2 C9 C10 CONECT C10 3 N2 H10 C6 CONECT C6 3 C7 C10 C5 CONECT C5 3 C6 O4 N1 CONECT O4 1 C5 CONECT N1 3 C5 HN1 C3 CONECT C3 4 N1 H3 C4 C2 CONECT C2 4 C3 1H2 2H2 C1 CONECT C4 3 C3 H4 O3 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 HO5 1 O5 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H7 1 C7 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HO1 1 O1 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 NA 5 O1 O2 O3 O4 O5 CONECT O1 3NA 1HO1 2HO1 CONECT O2 3NA 1HO2 2HO2 CONECT O3 3NA 1HO3 2HO3 CONECT O4 3NA 1HO4 2HO4 CONECT O5 3NA 1HO5 2HO5 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 CONECT 1HO2 1 O2 CONECT 2HO2 1 O2 CONECT 1HO3 1 O3 CONECT 2HO3 1 O3 CONECT 1HO4 1 O4 CONECT 2HO4 1 O4 CONECT 1HO5 1 O5 CONECT 2HO5 1 O5 END HET NA5 16 HETNAM NA5 SODIUM ION, 5 WATERS COORDINATED FORMUL NA5 H10 O5 NA1 1+ RESIDUE NA6 19 CONECT NA 6 O1 O2 O3 O4 O5 O6 CONECT O1 3NA 1HO1 2HO1 CONECT O2 3NA 1HO2 2HO2 CONECT O3 3NA 1HO3 2HO3 CONECT O4 3NA 1HO4 2HO4 CONECT O5 3NA 1HO5 2HO5 CONECT O6 3NA 1HO6 2HO6 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 CONECT 1HO2 1 O2 CONECT 2HO2 1 O2 CONECT 1HO3 1 O3 CONECT 2HO3 1 O3 CONECT 1HO4 1 O4 CONECT 2HO4 1 O4 CONECT 1HO5 1 O5 CONECT 2HO5 1 O5 CONECT 1HO6 1 O6 CONECT 2HO6 1 O6 END HET NA6 19 HETNAM NA6 SODIUM ION, 6 WATERS COORDINATED FORMUL NA6 H12 O6 NA1 1+ RESIDUE NA9 66 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 N3 C8 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C7 C6 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 N11 1H7 2H7 CONECT C8 3 C2 N9 N10 CONECT N9 3 C8 1HN9 2HN9 CONECT N10 2 C8 HN10 CONECT N11 3 C7 C12 HN11 CONECT C12 3 N11 O14 C13 CONECT C13 4 C12 C15 N17 H13 CONECT O14 1 C12 CONECT C15 4 C13 1H15 2H15 3H15 CONECT C16 4 N17 1H16 2H16 3H16 CONECT N17 3 C13 C16 C18 CONECT C18 3 N17 O20 C19 CONECT C19 4 C18 N21 C26 H19 CONECT O20 1 C18 CONECT N21 3 C19 C22 HN21 CONECT C22 4 N21 C23 1H22 2H22 CONECT C23 3 C22 O25 O24 CONECT O24 2 C23 HO24 CONECT O25 1 C23 CONECT C26 4 C19 C27 1H26 2H26 CONECT C27 4 C26 C28 C32 H27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 4 C29 C31 1H30 2H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 4 C27 C31 1H32 2H32 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1HN9 1 N9 CONECT 2HN9 1 N9 CONECT HN10 1 N10 CONECT HN11 1 N11 CONECT H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT H19 1 C19 CONECT HN21 1 N21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT HO24 1 O24 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 END HET NA9 66 HETSYN NA9 2-((R)-1-(((S)-1-((6-CARBAMIMIDOYLPYRIDIN-3-YL) HETSYN 2 NA9 METHYLAMINO)-1-OXOPROPAN-2-YL)(METHYL)AMINO)-3- HETSYN 3 NA9 CYCLOHEXYL-1-OXOPROPAN-2-YLAMINO)ACETIC ACID HETNAM NA9 N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({6- HETNAM 2 NA9 [AMINO(IMINO)METHYL]PYRIDIN-3-YL}METHYL)-N~2~-METHYL-L HETNAM 3 NA9 -ALANINAMIDE FORMUL NA9 C22 H34 N6 O4 RESIDUE NAA 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 1H6 2H6 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 1H8 2H8 3H8 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT HN2 1 N2 CONECT HO1 1 O1 CONECT HO4 1 O4 CONECT HO3 1 O3 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 AP 4AO1 AO2 AO5* O3 CONECT AO1 1AP CONECT AO2 2AP 2HOA CONECT AO5* 2AP AC5* CONECT AC5* 4AO5* AC4* AH51 AH52 CONECT AC4* 4AC5* AO4* AC3* AH4* CONECT AO4* 2AC4* AC1* CONECT AC3* 4AC4* AO3* AC2* AH3* CONECT AO3* 2AC3* AHO3 CONECT AC2* 4AC3* AO2* AC1* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC1* 4AO4* AC2* AN9 AH1* CONECT AN9 3AC1* AC8 AC4 CONECT AC8 3AN9 AN7 AH8 CONECT AN7 2AC8 AC5 CONECT AC5 3AN7 AC6 AC4 CONECT AC6 3AC5 AN6 AN1 CONECT AN6 3AC6 AH61 AH62 CONECT AN1 2AC6 AC2 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN9 AC5 AN3 CONECT O3 2AP NP CONECT NP 4 O3 NO1 NO2 NO5* CONECT NO1 1NP CONECT NO2 1NP CONECT NO5* 2NP NC5* CONECT NC5* 4NO5* NC4* NH51 NH52 CONECT NC4* 4NC5* NO4* NC3* NH4* CONECT NO4* 2NC4* NC1* CONECT NC3* 4NC4* NO3* NC2* NH3* CONECT NO3* 2NC3* NHO3 CONECT NC2* 4NC3* NO2* NC1* NH2* CONECT NO2* 2NC2* NHO2 CONECT NC1* 4NO4* NC2* NN1 NH1* CONECT NN1 3NC1* NC2 NC6 CONECT NC2 3NN1 NC3 NH2 CONECT NC3 3NC2 NC7 NC4 CONECT NC7 3NC3 NO7 NC8 CONECT NO7 1NC7 CONECT NC8 4NC7 NH81 NH82 NH83 CONECT NC4 3NC3 NC5 NH4 CONECT NC5 3NC4 NC6 NH5 CONECT NC6 3NN1 NC5 NH6 CONECT 2HOA 1AO2 CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT AH4* 1AC4* CONECT AH3* 1AC3* CONECT AHO3 1AO3* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH1* 1AC1* CONECT AH8 1AC8 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH2 1AC2 CONECT NH51 1NC5* CONECT NH52 1NC5* CONECT NH4* 1NC4* CONECT NH3* 1NC3* CONECT NHO3 1NO3* CONECT NH2* 1NC2* CONECT NHO2 1NO2* CONECT NH1* 1NC1* CONECT NH2 1NC2 CONECT NH81 1NC8 CONECT NH82 1NC8 CONECT NH83 1NC8 CONECT NH4 1NC4 CONECT NH5 1NC5 CONECT NH6 1NC6 END HET NAC 72 HETNAM NAC 3-ACETYL PYRIDINE ADENINE DINUCLEOTIDE FORMUL NAC C22 H28 N6 O14 P2 RESIDUE NAD 71 CONECT AP 4AO1 AO2 AO5* O3 CONECT AO1 1AP CONECT AO2 2AP 2HOA CONECT AO5* 2AP AC5* CONECT AC5* 4AO5* AC4* AH51 AH52 CONECT AC4* 4AC5* AO4* AC3* AH4* CONECT AO4* 2AC4* AC1* CONECT AC3* 4AC4* AO3* AC2* AH3* CONECT AO3* 2AC3* AHO3 CONECT AC2* 4AC3* AO2* AC1* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC1* 4AO4* AC2* AN9 AH1* CONECT AN9 3AC1* AC8 AC4 CONECT AC8 3AN9 AN7 AH8 CONECT AN7 2AC8 AC5 CONECT AC5 3AN7 AC6 AC4 CONECT AC6 3AC5 AN6 AN1 CONECT AN6 3AC6 AH61 AH62 CONECT AN1 2AC6 AC2 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN9 AC5 AN3 CONECT O3 2AP NP CONECT NP 4 O3 NO1 NO2 NO5* CONECT NO1 1NP CONECT NO2 1NP CONECT NO5* 2NP NC5* CONECT NC5* 4NO5* NC4* NH51 NH52 CONECT NC4* 4NC5* NO4* NC3* NH4* CONECT NO4* 2NC4* NC1* CONECT NC3* 4NC4* NO3* NC2* NH3* CONECT NO3* 2NC3* NHO3 CONECT NC2* 4NC3* NO2* NC1* NH2* CONECT NO2* 2NC2* NHO2 CONECT NC1* 4NO4* NC2* NN1 NH1* CONECT NN1 3NC1* NC2 NC6 CONECT NC2 3NN1 NC3 NH2 CONECT NC3 3NC2 NC7 NC4 CONECT NC7 3NC3 NO7 NN7 CONECT NO7 1NC7 CONECT NN7 3NC7 NH71 NH72 CONECT NC4 3NC3 NC5 NH4 CONECT NC5 3NC4 NC6 NH5 CONECT NC6 3NN1 NC5 NH6 CONECT 2HOA 1AO2 CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT AH4* 1AC4* CONECT AH3* 1AC3* CONECT AHO3 1AO3* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH1* 1AC1* CONECT AH8 1AC8 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH2 1AC2 CONECT NH51 1NC5* CONECT NH52 1NC5* CONECT NH4* 1NC4* CONECT NH3* 1NC3* CONECT NHO3 1NO3* CONECT NH2* 1NC2* CONECT NHO2 1NO2* CONECT NH1* 1NC1* CONECT NH2 1NC2 CONECT NH71 1NN7 CONECT NH72 1NN7 CONECT NH4 1NC4 CONECT NH5 1NC5 CONECT NH6 1NC6 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 2HOA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' 1H5' 2H5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' 3HO' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' 2HO' 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 1H6A 2H6A 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 O5* CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5* 2 PN C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* O3* C2* H3* CONECT O3* 2 C3* 3HO* CONECT C2* 4 C3* O2* C1* H2* CONECT O2* 2 C2* 2HO* CONECT C1* 4 O4* C2* N1N H1* CONECT N1N 3 C1* 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 1H7N 2H7N CONECT C4N 3 C3N C5N C4P CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT C4P 4 C4N C3P 1H4P 2H4P CONECT C3P 3 C4P OP C2P CONECT OP 1 C3P CONECT C2P 4 C3P 1H2P 2H2P 3H2P CONECT 2HOA 1 O2A CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT 3HO' 1 O3' CONECT H2' 1 C2' CONECT 2HO' 1 O2' CONECT H1' 1 C1' CONECT H8A 1 C8A CONECT 1H6A 1 N6A CONECT 2H6A 1 N6A CONECT H2A 1 C2A CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 3HO* 1 O3* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H1* 1 C1* CONECT H2N 1 C2N CONECT 1H7N 1 N7N CONECT 2H7N 1 N7N CONECT H5N 1 C5N CONECT H6N 1 C6N CONECT 1H4P 1 C4P CONECT 2H4P 1 C4P CONECT 1H2P 1 C2P CONECT 2H2P 1 C2P CONECT 3H2P 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 C2' O1' O2' 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 1HM1 2HM1 3HM1 CONECT CM2 4 N1 1HM2 2HM2 3HM2 CONECT CM3 4 N1 1HM3 2HM3 3HM3 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 1HM1 1 CM1 CONECT 2HM1 1 CM1 CONECT 3HM1 1 CM1 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT 1HM3 1 CM3 CONECT 2HM3 1 CM3 CONECT 3HM3 1 CM3 END HET NAF 32 HETNAM NAF M-(N,N,N-TRIMETHYLAMMONIO)-2,2,2-TRIFLUORO-1,1- HETNAM 2 NAF DIHYDROXYETHYLBENZENE FORMUL NAF C11 H15 N1 O2 F3 1+ RESIDUE NAG 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 1H6 2H6 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 1H8 2H8 3H8 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT HN2 1 N2 CONECT HO1 1 O1 CONECT HO4 1 O4 CONECT HO3 1 O3 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 AP 4AO1 AO2 AO5* O3 CONECT AO1 1AP CONECT AO2 2AP 2HOA CONECT AO5* 2AP AC5* CONECT AC5* 4AO5* AC4* AH51 AH52 CONECT AC4* 4AC5* AO4* AC3* AH4* CONECT AO4* 2AC4* AC1* CONECT AC3* 4AC4* AO3* AC2* AH3* CONECT AO3* 2AC3* AHO3 CONECT AC2* 4AC3* AO2* AC1* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC1* 4AO4* AC2* AN9 AH1* CONECT AN9 3AC1* AC8 AC4 CONECT AC8 3AN9 AN7 AH8 CONECT AN7 2AC8 AC5 CONECT AC5 3AN7 AC6 AC4 CONECT AC6 3AC5 AN6 AN1 CONECT AN6 3AC6 AH61 AH62 CONECT AN1 2AC6 AC2 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN9 AC5 AN3 CONECT O3 2AP NP CONECT NP 4 O3 NO1 NO2 NO5* CONECT NO1 1NP CONECT NO2 1NP CONECT NO5* 2NP NC5* CONECT NC5* 4NO5* NC4* NH51 NH52 CONECT NC4* 4NC5* NO4* NC3* NH4* CONECT NO4* 2NC4* NC1* CONECT NC3* 4NC4* NO3* NC2* NH3* CONECT NO3* 2NC3* NHO3 CONECT NC2* 4NC3* NO2* NC1* NH2* CONECT NO2* 2NC2* NHO2 CONECT NC1* 4NO4* NC2* NN1 NH1* CONECT NN1 3NC1* NC2 NC6 CONECT NC2 3NN1 NC3 NH2 CONECT NC3 3NC2 NC7 NC4 CONECT NC7 3NC3 NO7 NN7 CONECT NO7 1NC7 CONECT NN7 3NC7 NH71 NH72 CONECT NC4 3NC3 NC5 NH4 CONECT NC5 3NC4 NC6 NH5 CONECT NC6 3NN1 NC5 NH6 CONECT 2HOA 1AO2 CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT AH4* 1AC4* CONECT AH3* 1AC3* CONECT AHO3 1AO3* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH1* 1AC1* CONECT AH8 1AC8 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH2 1AC2 CONECT NH51 1NC5* CONECT NH52 1NC5* CONECT NH4* 1NC4* CONECT NH3* 1NC3* CONECT NHO3 1NO3* CONECT NH2* 1NC2* CONECT NHO2 1NO2* CONECT NH1* 1NC1* CONECT NH2 1NC2 CONECT NH71 1NN7 CONECT NH72 1NN7 CONECT NH4 1NC4 CONECT NH5 1NC5 CONECT NH6 1NC6 END HET NAH 71 HETNAM NAH NICOTINAMIDE-ADENINE-DINUCLEOTIDE FORMUL NAH C21 H27 N7 O14 P2 RESIDUE NAI 73 CONECT AP 4AO1 AO2 AO5* O3 CONECT AO1 1AP CONECT AO2 2AP 2HOA CONECT AO5* 2AP AC5* CONECT AC5* 4AO5* AC4* AH51 AH52 CONECT AC4* 4AC5* AO4* AC3* AH4* CONECT AO4* 2AC4* AC1* CONECT AC3* 4AC4* AO3* AC2* AH3* CONECT AO3* 2AC3* AHO3 CONECT AC2* 4AC3* AO2* AC1* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC1* 4AO4* AC2* AN9 AH1* CONECT AN9 3AC1* AC8 AC4 CONECT AC8 3AN9 AN7 AH8 CONECT AN7 2AC8 AC5 CONECT AC5 3AN7 AC6 AC4 CONECT AC6 3AC5 AN6 AN1 CONECT AN6 3AC6 AH61 AH62 CONECT AN1 2AC6 AC2 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN9 AC5 AN3 CONECT O3 2AP NP CONECT NP 4 O3 NO1 NO2 NO5* CONECT NO1 2NP 1NHO CONECT NO2 1NP CONECT NO5* 2NP NC5* CONECT NC5* 4NO5* NC4* NH51 NH52 CONECT NC4* 4NC5* NO4* NC3* NH4* CONECT NO4* 2NC4* NC1* CONECT NC3* 4NC4* NO3* NC2* NH3* CONECT NO3* 2NC3* NHO3 CONECT NC2* 4NC3* NO2* NC1* NH2* CONECT NO2* 2NC2* NHO2 CONECT NC1* 4NO4* NC2* NN1 NH1* CONECT NN1 3NC1* NC2 NC6 CONECT NC2 3NN1 NC3 NH2 CONECT NC3 3NC2 NC7 NC4 CONECT NC7 3NC3 NO7 NN7 CONECT NO7 1NC7 CONECT NN7 3NC7 NH71 NH72 CONECT NC4 4NC3 NC5 NH4 2NH4 CONECT NC5 3NC4 NC6 NH5 CONECT NC6 3NN1 NC5 NH6 CONECT 2HOA 1AO2 CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT AH4* 1AC4* CONECT AH3* 1AC3* CONECT AHO3 1AO3* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH1* 1AC1* CONECT AH8 1AC8 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH2 1AC2 CONECT NH51 1NC5* CONECT NH52 1NC5* CONECT NH4* 1NC4* CONECT NH3* 1NC3* CONECT NHO3 1NO3* CONECT NH2* 1NC2* CONECT NHO2 1NO2* CONECT NH1* 1NC1* CONECT NH2 1NC2 CONECT NH71 1NN7 CONECT NH72 1NN7 CONECT NH4 1NC4 CONECT NH5 1NC5 CONECT NH6 1NC6 CONECT 2NH4 1NC4 CONECT 1NHO 1NO1 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 AP 4AO1 AO2 AO5* O3 CONECT AO1 1AP CONECT AO2 1AP CONECT AO5* 2AP AC5* CONECT AC5* 4AO5* AC4* AH51 AH52 CONECT AC4* 4AC5* AO4* AC3* AH4* CONECT AO4* 2AC4* AC1* CONECT AC3* 4AC4* AO3* AC2* AH3* CONECT AO3* 2AC3* AHO3 CONECT AC2* 4AC3* AO2* AC1* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC1* 4AO4* AC2* AN9 AH1* CONECT AN9 3AC1* AC8 AC4 CONECT AC8 3AN9 AN7 AH8 CONECT AN7 2AC8 AC5 CONECT AC5 3AN7 AC6 AC4 CONECT AC6 3AC5 AN6 AN1 CONECT AN6 3AC6 AH61 AH62 CONECT AN1 3AC6 AC2 AH1 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN9 AC5 AN3 CONECT O3 2AP NP CONECT NP 4 O3 NO1 NO2 NO5* CONECT NO1 1NP CONECT NO2 1NP CONECT NO5* 2NP NC5* CONECT NC5* 4NO5* NC4* NH51 NH52 CONECT NC4* 4NC5* NO4* NC3* NH4* CONECT NO4* 2NC4* NC1* CONECT NC3* 4NC4* NO3* NC2* NH3* CONECT NO3* 2NC3* NHO3 CONECT NC2* 4NC3* NO2* NC1* NH2* CONECT NO2* 2NC2* NHO2 CONECT NC1* 4NO4* NC2* NN1 NH1* CONECT NN1 3NC1* NC2 NC6 CONECT NC2 3NN1 NC3 NH2 CONECT NC3 3NC2 NC7 NC4 CONECT NC7 3NC3 NO7 NN7 CONECT NO7 1NC7 CONECT NN7 3NC7 NH71 NH72 CONECT NC4 3NC3 NC5 NH4 CONECT NC5 3NC4 NC6 NH5 CONECT NC6 3NN1 NC5 NH6 CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT AH4* 1AC4* CONECT AH3* 1AC3* CONECT AHO3 1AO3* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH1* 1AC1* CONECT AH8 1AC8 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH2 1AC2 CONECT AH1 1AN1 CONECT NH51 1NC5* CONECT NH52 1NC5* CONECT NH4* 1NC4* CONECT NH3* 1NC3* CONECT NHO3 1NO3* CONECT NH2* 1NC2* CONECT NHO2 1NO2* CONECT NH1* 1NC1* CONECT NH2 1NC2 CONECT NH71 1NN7 CONECT NH72 1NN7 CONECT NH4 1NC4 CONECT NH5 1NC5 CONECT NH6 1NC6 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 CAG OAD CONECT OAD 1 CAF CONECT CAG 3 CAF NAB CAE CONECT CAE 4 CAG 1HAE 2HAE 3HAE CONECT NAB 3 CAG 1HAB 2HAB CONECT 1HAB 1 NAB CONECT 2HAB 1 NAB CONECT 1HAE 1 CAE CONECT 2HAE 1 CAE CONECT 3HAE 1 CAE 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 1H9 2H9 CONECT C10 4 C9 C11 N H10 CONECT C11 3 C10 O1 O2 CONECT N 3 C10 1HN 2HN CONECT O1 1 C11 CONECT O2 2 C11 HO2 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 1H9 1 C9 CONECT 2H9 1 C9 CONECT H10 1 C10 CONECT HO2 1 O2 CONECT 1HN 1 N CONECT 2HN 1 N END HET NAL 29 HETNAM NAL BETA-(2-NAPHTHYL)-ALANINE FORMUL NAL C13 H13 N1 O2 RESIDUE NAM 30 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT C 3 CA O NXT CONECT O 1 C CONECT NXT 3 C 1HNX 2HNX 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 CD2 CH1 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HNX 1 NXT CONECT 2HNX 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 O6 O2 CONECT C3 4 C2 C4 1H3 2H3 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 1H9 2H9 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT N5 3 C5 C10 HN5 CONECT O1A 1 C1 CONECT O1B 2 C1 1HOB 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 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT HN5 1 N5 CONECT 1HOB 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 3NA 1HO1 2HO1 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 END HET NAO 4 HETNAM NAO SODIUM ION, 1 WATER COORDINATED FORMUL NAO H2 O1 NA1 1+ RESIDUE NAP 76 CONECT AP 4AO1 AO2 AO5* O3 CONECT AO1 1AP CONECT AO2 2AP 2HOA CONECT AO5* 2AP AC5* CONECT AC5* 4AO5* AC4* AH51 AH52 CONECT AC4* 4AC5* AO4* AC3* AH4* CONECT AO4* 2AC4* AC1* CONECT AC3* 4AC4* AO3* AC2* AH3* CONECT AO3* 2AC3* AHO3 CONECT AC2* 4AC3* AO2* AC1* AH2* CONECT AO2* 2AC2* AP2* CONECT AC1* 4AO4* AC2* AN9 AH1* CONECT AN9 3AC1* AC8 AC4 CONECT AC8 3AN9 AN7 AH8 CONECT AN7 2AC8 AC5 CONECT AC5 3AN7 AC6 AC4 CONECT AC6 3AC5 AN6 AN1 CONECT AN6 3AC6 AH61 AH62 CONECT AN1 2AC6 AC2 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN9 AC5 AN3 CONECT O3 2AP NP CONECT NP 4 O3 NO1 NO2 NO5* CONECT NO1 1NP CONECT NO2 1NP CONECT NO5* 2NP NC5* CONECT NC5* 4NO5* NC4* NH51 NH52 CONECT NC4* 4NC5* NO4* NC3* NH4* CONECT NO4* 2NC4* NC1* CONECT NC3* 4NC4* NO3* NC2* NH3* CONECT NO3* 2NC3* NHO3 CONECT NC2* 4NC3* NO2* NC1* NH2* CONECT NO2* 2NC2* NHO2 CONECT NC1* 4NO4* NC2* NN1 NH1* CONECT NN1 3NC1* NC2 NC6 CONECT NC2 3NN1 NC3 NH2 CONECT NC3 3NC2 NC7 NC4 CONECT NC7 3NC3 NO7 NN7 CONECT NO7 1NC7 CONECT NN7 3NC7 NH71 NH72 CONECT NC4 3NC3 NC5 NH4 CONECT NC5 3NC4 NC6 NH5 CONECT NC6 3NN1 NC5 NH6 CONECT AP2* 4AO2* AOP1 AOP2 AOP3 CONECT AOP1 1AP2* CONECT AOP2 2AP2* 2HOP CONECT AOP3 2AP2* 3HOP CONECT 2HOA 1AO2 CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT AH4* 1AC4* CONECT AH3* 1AC3* CONECT AHO3 1AO3* CONECT AH2* 1AC2* CONECT AH1* 1AC1* CONECT AH8 1AC8 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH2 1AC2 CONECT NH51 1NC5* CONECT NH52 1NC5* CONECT NH4* 1NC4* CONECT NH3* 1NC3* CONECT NHO3 1NO3* CONECT NH2* 1NC2* CONECT NHO2 1NO2* CONECT NH1* 1NC1* CONECT NH2 1NC2 CONECT NH71 1NN7 CONECT NH72 1NN7 CONECT NH4 1NC4 CONECT NH5 1NC5 CONECT NH6 1NC6 CONECT 2HOP 1AOP2 CONECT 3HOP 1AOP3 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 2HOA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' 1H5' 2H5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' 3HO' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' 2HO' 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 1H6A 2H6A 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 O5* CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5* 2 PN C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* O3* C2* H3* CONECT O3* 2 C3* 3HO* CONECT C2* 4 C3* O2* C1* H2* CONECT O2* 2 C2* 2HO* CONECT C1* 4 O4* C2* N1N H1* CONECT N1N 3 C1* 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 1H7N 2H7N CONECT C4N 3 C3N C5N C4P CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT C5P 4 C4P 1H5P 2H5P 3H5P CONECT C4P 4 C4N C5P C3P H4P CONECT C3P 3 C4P OP C2P CONECT OP 1 C3P CONECT C2P 4 C3P C1P 1H2P 2H2P CONECT C1P 4 C2P 1H1P 2H1P 3H1P CONECT 2HOA 1 O2A CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT 3HO' 1 O3' CONECT H2' 1 C2' CONECT 2HO' 1 O2' CONECT H1' 1 C1' CONECT H8A 1 C8A CONECT 1H6A 1 N6A CONECT 2H6A 1 N6A CONECT H2A 1 C2A CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 3HO* 1 O3* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H1* 1 C1* CONECT H2N 1 C2N CONECT 1H7N 1 N7N CONECT 2H7N 1 N7N CONECT H5N 1 C5N CONECT H6N 1 C6N CONECT H4P 1 C4P CONECT 1H5P 1 C5P CONECT 2H5P 1 C5P CONECT 3H5P 1 C5P CONECT 1H2P 1 C2P CONECT 2H2P 1 C2P CONECT 1H1P 1 C1P CONECT 2H1P 1 C1P CONECT 3H1P 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 1H1 CONECT C2 3 C1 C3 O4 CONECT C3 3 C2 C4 1H3 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 1H8 2H8 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 1H11 CONECT C12 3 C11 C13 1H12 CONECT C13 3 C12 C14 O3 CONECT C14 3 C13 C15 1H14 CONECT C15 3 C10 C14 1H15 CONECT O3 2 C13 HO3 CONECT O4 2 C2 1H4 CONECT O5 2 C4 1H5 CONECT HO3 1 O3 CONECT 1H14 1 C14 CONECT 1H15 1 C15 CONECT 1H12 1 C12 CONECT 1H11 1 C11 CONECT H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H1 1 C1 CONECT 1H3 1 C3 CONECT 1H5 1 O5 CONECT 1H4 1 O4 END HET NAR 32 HETNAM NAR NARINGENIN FORMUL NAR C15 H12 O5 RESIDUE NAS 22 CONECT S 4 C2 O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S 3HOS 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 3HOS 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 20 CONECT C1 2 C2 C6 CONECT C2 3 C1 C7 C3 CONECT C3 2 C2 C4 CONECT C4 3 C3 C5 O13 CONECT C5 2 C4 C6 CONECT C6 2 C1 C5 CONECT C7 3 C2 N8 C12 CONECT N8 2 C7 C9 CONECT C9 3 N8 N10 S20 CONECT N10 2 C9 C11 CONECT C11 3 N10 C12 C18 CONECT C12 3 C7 C11 C14 CONECT O13 1 C4 CONECT C14 3 C12 O15 O19 CONECT O15 2 C14 C16 CONECT C16 2 O15 C17 CONECT C17 1 C16 CONECT C18 1 C11 CONECT O19 1 C14 CONECT S20 1 C9 END HET NAT 20 HETSYN NAT MONASTROL HETNAM NAT ETHYL 4-(3-HYDROXYPHENYL)-6-METHYL-2-THIOXO-1,2,3,4- HETNAM 2 NAT TETRAHYDROPYRIMIDINE-5-CARBOXYLATE FORMUL NAT C14 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 1HC2 2HC2 CONECT C3 4 C2 C4 1HC3 2HC3 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 1H11 2H11 3H11 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 1HC9 2HC9 CONECT O9 2 C9 HO9 CONECT O4A 2 C4 HO4A CONECT O4B 2 C4 HO4B CONECT HO9 1 O9 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT HC8 1 C8 CONECT HO8 1 O8 CONECT HO7 1 O7 CONECT HC7 1 C7 CONECT HO6 1 O6 CONECT HC6 1 C6 CONECT HC5 1 C5 CONECT HO4B 1 O4B CONECT HN2 1 N2 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT HO4A 1 O4A CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT HO1B 1 O1B END HET NAU 42 HETNAM NAU 4,4,6,7,8,9-HEXAHYDROXY-5-METHYLCARBOXAMIDONONANOIC HETNAM 2 NAU ACID 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 1HC2 2HC2 CONECT C3 4 C2 C4 1HC3 2HC3 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 1H11 2H11 3H11 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 1HC9 2HC9 CONECT O9 2 C9 HO9 CONECT O4 1 C4 CONECT HO9 1 O9 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT HC8 1 C8 CONECT HO8 1 O8 CONECT HO7 1 O7 CONECT HC7 1 C7 CONECT HC6 1 C6 CONECT HO6 1 O6 CONECT HC5 1 C5 CONECT HN2 1 N2 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT HO1A 1 O1A 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 3NA 1HO1 2HO1 CONECT O2 3NA 1HO2 2HO2 CONECT O3 3NA 1HO3 2HO3 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 CONECT 1HO2 1 O2 CONECT 2HO2 1 O2 CONECT 1HO3 1 O3 CONECT 2HO3 1 O3 END HET NAW 10 HETNAM NAW SODIUM ION, 3 WATERS COORDINATED FORMUL NAW H6 O3 NA1 1+ RESIDUE NAX 76 CONECT AP 4AO1 AO2 AO5* O3 CONECT AO1 1AP CONECT AO2 2AP 2HOA CONECT AO5* 2AP AC5* CONECT AC5* 4AO5* AC4* AH51 AH52 CONECT AC4* 4AC5* AO4* AC3* AH4* CONECT AO4* 2AC4* AC1* CONECT AC3* 4AC4* AO3* AC2* AH3* CONECT AO3* 2AC3* AHO3 CONECT AC2* 4AC3* AO2* AC1* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC1* 4AO4* AC2* AN9 AH1* CONECT AN9 3AC1* AC8 AC4 CONECT AC8 3AN9 AN7 AH8 CONECT AN7 2AC8 AC5 CONECT AC5 3AN7 AC6 AC4 CONECT AC6 3AC5 AN6 AN1 CONECT AN6 3AC6 AH61 AH62 CONECT AN1 2AC6 AC2 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN9 AC5 AN3 CONECT O3 2AP NP CONECT NP 4 O3 NO1 NO2 NO5* CONECT NO1 1NP CONECT NO2 2NP 2HNO CONECT NO5* 2NP NC5* CONECT NC5* 4NO5* NC4* 1H5* 2H5* CONECT NC4* 4NC5* NO4* NC3* NH4* CONECT NO4* 2NC4* NC1* CONECT NC3* 4NC4* NO3* NC2* NH3* CONECT NO3* 2NC3* NHO3 CONECT NC2* 4NC3* NO2* NC1* NH2* CONECT NO2* 2NC2* NHO2 CONECT NC1* 4NO4* NC2* NN1 NH1* CONECT NN1 3NC1* NC2 NC6 CONECT NC2 3NN1 NC3 NH2 CONECT NC3 3NC2 NC7 NC4 CONECT NC7 3NC3 NO7 NN7 CONECT NO7 1NC7 CONECT NN7 3NC7 NH71 NH72 CONECT NC4 4NC3 NC5 NH41 NH42 CONECT NC5 4NC4 NC6 NH51 NH52 CONECT NC6 4NN1 NC5 NO6 NH6 CONECT NO6 2NC6 NHO6 CONECT 2HOA 1AO2 CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT AH4* 1AC4* CONECT AH3* 1AC3* CONECT AHO3 1AO3* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH1* 1AC1* CONECT AH8 1AC8 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH2 1AC2 CONECT 2HNO 1NO2 CONECT 1H5* 1NC5* CONECT 2H5* 1NC5* CONECT NH4* 1NC4* CONECT NH3* 1NC3* CONECT NHO3 1NO3* CONECT NH2* 1NC2* CONECT NHO2 1NO2* CONECT NH1* 1NC1* CONECT NH2 1NC2 CONECT NH71 1NN7 CONECT NH72 1NN7 CONECT NH41 1NC4 CONECT NH42 1NC4 CONECT NH51 1NC5 CONECT NH52 1NC5 CONECT NH6 1NC6 CONECT NHO6 1NO6 END HET NAX 76 HETNAM NAX BETA-6-HYDROXY-1,4,5,6-TETRHYDRONICOTINAMIDE ADENINE HETNAM 2 NAX DINUCLEOTIDE 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 1HC3 2HC3 CONECT C4 4 C3 C5 1HC4 2HC4 CONECT C5 4 C4 N C6 HC5 CONECT N 3 C5 C10 HN CONECT C10 3 N C11 O10 CONECT C11 4 C10 1H11 2H11 3H11 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 1HC9 2HC9 CONECT O9 2 C9 HO9 CONECT HO1A 1 O1A CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT HC5 1 C5 CONECT HN 1 N CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 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 1HC9 1 C9 CONECT 2HC9 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 C32 N23 H36 H37 CONECT O2 1 C22 CONECT C3 4 C21 N4 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 O20 N18 CONECT C8 3 N18 N10 C9 CONECT C9 3 C8 C11 H45 CONECT N10 2 C8 C12 CONECT C11 3 C9 C13 H46 CONECT C12 3 N10 N17 C13 CONECT C13 3 C11 C12 C15 CONECT C14 3 C16 C15 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 N26 O34 C25 CONECT C25 3 C24 C27 H56 CONECT N26 3 C24 C28 H35 CONECT C27 3 C25 C29 H57 CONECT C28 3 N26 N33 C29 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 H35 1 N26 CONECT H56 1 C25 CONECT H57 1 C27 CONECT H59 1 C31 CONECT H58 1 C30 CONECT H36 1 C1 CONECT H37 1 C1 CONECT H55 1 N23 CONECT H53 1 C21 CONECT H54 1 C21 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 H49 1 N18 CONECT H47 1 C14 CONECT H48 1 C15 CONECT H46 1 C11 CONECT H45 1 C9 CONECT H50 1 C19 CONECT H51 1 C19 CONECT H52 1 C19 END HET NAZ 59 HETSYN NAZ NAPHTYRIDINE-AZAQUINOLONE HETNAM NAZ N~3~-{3-[(7-METHYL-1,8-NAPHTHYRIDIN-2-YL)AMINO]-3- HETNAM 2 NAZ OXOPROPYL}-N~1~-[(7-OXO-7,8-DIHYDRO-1,8-NAPHTHYRIDIN- HETNAM 3 NAZ 2-YL)METHYL]-BETA-ALANINAMIDE FORMUL NAZ C24 H25 N7 O3 RESIDUE NBA 40 CONECT O4 2 C4 4HO CONECT C4 4 O4 C5 O4L 4HC CONECT C5 4 C4 C6 1HC5 2HC5 CONECT C6 4 C5 N7 1HC6 2HC6 CONECT N7 3 C6 C8 7HN CONECT C8 4 N7 C9 1HC8 2HC8 CONECT C9 4 C8 C10 1HC9 2HC9 CONECT C10 4 C9 N11 1H10 2H10 CONECT N11 3 C10 C12 1HN1 CONECT C12 4 N11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 N15 1H14 2H14 CONECT N15 3 C14 C16 1HN5 CONECT C16 4 N15 1H16 2H16 3H16 CONECT O4L 2 C4 4HOL CONECT 4HO 1 O4 CONECT 4HC 1 C4 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 7HN 1 N7 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1HN1 1 N11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1HN5 1 N15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 4HOL 1 O4L END HET NBA 40 HETNAM NBA 3-[(3-{[3-(METHYLAMINO)PROPYL]AMINO}PROPYL)AMINO] HETNAM 2 NBA PROPANE-1,1-DIOL FORMUL NBA C10 H25 N3 O2 RESIDUE NBB 29 CONECT O1S 1 S CONECT S 4 O1S N10 O2S C4 CONECT O2S 1 S CONECT N10 3 S C11 H10 CONECT C11 4 N10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C4 3 S C3 C5 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 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H10 1 N10 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 END HET NBB 29 HETNAM NBB N-BUTYL-BENZENESULFONAMIDE FORMUL NBB C10 H15 N1 O2 S1 RESIDUE NBC 98 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 1H9 H10 CONECT C73 4 C74 S81 1H7 1H8 CONECT S81 2 C73 C1* CONECT C1* 3 S81 O1* C2* CONECT O1* 1 C1* CONECT C2* 4 C1* C3* 1H5 1H6 CONECT C3* 4 C2* C4* 1H3 1H4 CONECT C4* 4 C3* N5* 1H1 1H2 CONECT N5* 3 C4* O2* O3* CONECT O2* 1 N5* CONECT O3* 2 N5* H42 CONECT 1H1 1 C4* CONECT 1H2 1 C4* CONECT 1H3 1 C3* CONECT 1H4 1 C3* CONECT 1H5 1 C2* CONECT 1H6 1 C2* CONECT 1H7 1 C73 CONECT 1H8 1 C73 CONECT 1H9 1 C74 CONECT H10 1 C74 CONECT H11 1 N71 CONECT H12 1 C61 CONECT H13 1 C61 CONECT H14 1 C62 CONECT H15 1 C62 CONECT H16 1 N68 CONECT H17 1 O52 CONECT H18 1 C44 CONECT H19 1 C57 CONECT H20 1 C57 CONECT H21 1 C57 CONECT H22 1 C53 CONECT H23 1 C53 CONECT H24 1 C53 CONECT H25 1 C46 CONECT H26 1 C46 CONECT H27 1 O37 CONECT H28 1 O33 CONECT H29 1 C19 CONECT H30 1 C19 CONECT H31 1 C17 CONECT H32 1 O42 CONECT H33 1 O41 CONECT H34 1 C16 CONECT H35 1 O20 CONECT H36 1 C18 CONECT H37 1 C15 CONECT H38 1 C8 CONECT H39 1 C2 CONECT H40 1 N6 CONECT H41 1 N6 CONECT H42 1 O3* END HET NBC 98 HETNAM NBC S-4-NITROBUTYRYL-COA FORMUL NBC C25 H42 N8 O19 P3 S1 RESIDUE NBD 84 CONECT AP 4AO1P AO2P AO5* O3 CONECT AO1P 1AP CONECT AO2P 2AP 2HOA CONECT AO5* 2AP AC5* CONECT AC5* 4AO5* AC4* AH51 AH52 CONECT AC4* 4AC5* AO4* AC3* AH4* CONECT AO4* 2AC4* AC1* CONECT AC3* 4AC4* AO3* AC2* AH3* CONECT AO3* 2AC3* AHO3 CONECT AC2* 4AC3* AO2* AC1* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC1* 4AO4* AC2* AN9 AH1* CONECT AN9 3AC1* AC8 AC4 CONECT AC8 3AN9 AN7 AH8 CONECT AN7 2AC8 AC5 CONECT AC5 3AN7 AC6 AC4 CONECT AC6 3AC5 AN6 AN1 CONECT AN6 3AC6 CB1 AH6 CONECT AN1 2AC6 AC2 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN9 AC5 AN3 CONECT O3 2AP NP CONECT NP 4 O3 NO1P NO2P NO5* CONECT NO1P 1NP CONECT NO2P 1NP CONECT NO5* 2NP NC5* CONECT NC5* 4NO5* NC4* NH51 NH52 CONECT NC4* 4NC5* NO4* NC3* NH4* CONECT NO4* 2NC4* NC1* CONECT NC3* 4NC4* NO3* NC2* NH3* CONECT NO3* 2NC3* NHO3 CONECT NC2* 4NC3* NO2* NC1* NH2* CONECT NO2* 2NC2* NHO2 CONECT NC1* 4NO4* NC2* NN1 NH1* CONECT NN1 3NC1* NC2 NC6 CONECT NC2 3NN1 NC3 NH2 CONECT NC3 3NC2 NC7 NC4 CONECT NC7 3NC3 NO7 NN7 CONECT NO7 1NC7 CONECT NN7 3NC7 NH71 NH72 CONECT NC4 3NC3 NC5 NH4 CONECT NC5 3NC4 NC6 NH5 CONECT NC6 3NN1 NC5 NH6 CONECT CB1 4AN6 CB2 1HB1 2HB1 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 2HOA 1AO2P CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT AH4* 1AC4* CONECT AH3* 1AC3* CONECT AHO3 1AO3* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH1* 1AC1* CONECT AH8 1AC8 CONECT AH6 1AN6 CONECT AH2 1AC2 CONECT NH51 1NC5* CONECT NH52 1NC5* CONECT NH4* 1NC4* CONECT NH3* 1NC3* CONECT NHO3 1NO3* CONECT NH2* 1NC2* CONECT NHO2 1NO2* CONECT NH1* 1NC1* CONECT NH2 1NC2 CONECT NH71 1NN7 CONECT NH72 1NN7 CONECT NH4 1NC4 CONECT NH5 1NC5 CONECT NH6 1NC6 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB6 1 CB6 CONECT HB7 1 CB7 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 1H25 2H25 3H25 CONECT C24 4 C25 O23 1H24 2H24 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 1H7 2H7 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 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H10 1 N10 CONECT 1H7 1 C7 CONECT 2H7 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 N1 O4 B1 RESIDUE NBG 30 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 1H6 2H6 CONECT C7 3 C8 N1 O7 CONECT C8 4 C7 1H8 2H8 3H8 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT HN1 1 N1 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO3 1 O3 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 1H1 2H1 3H1 CONECT C2 4 C1 C4 H2 C3 CONECT C3 4 C2 1H3 2H3 3H3 CONECT C4 4 C2 C5 1H4 2H4 CONECT C5 4 C4 N6 H5 C17 CONECT N6 3 C5 HN6 C7 CONECT C7 3 N6 O8 O9 CONECT O8 1 C7 CONECT O9 2 C7 C10 CONECT C10 4 O9 1H10 2H10 C11 CONECT C11 3 C10 C16 C12 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 H19 C20 CONECT C20 4 N19 H20 C24 C21 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 N23 1H22 2H22 CONECT N23 3 C22 C24 C25 CONECT C24 4 C20 N23 1H24 2H24 CONECT C25 2 N23 N26 CONECT N26 1 C25 CONECT HN6 1 N6 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H5 1 C5 CONECT H19 1 N19 CONECT H20 1 C20 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 END HET NBL 52 HETNAM NBL N2-[(BENZYLOXY)CARBONYL]-N1-[(3S)-1-CYANOPYRROLIDIN-3- HETNAM 2 NBL YL]-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 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 1H4 2H4 3H4 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 END HET NBN 15 HETNAM NBN N-BUTYL ISOCYANIDE FORMUL NBN C5 H9 N1 RESIDUE NBP 76 CONECT AP 4AO1 AO2 AO5* O3 CONECT AO1 1AP CONECT AO2 2AP 2HOA CONECT AO5* 2AP AC5* CONECT AC5* 4AO5* AC4* AH51 AH52 CONECT AC4* 4AC5* AO4* AC3* AH4* CONECT AO4* 2AC4* AC1* CONECT AC3* 4AC4* AO3* AC2* AH3* CONECT AO3* 2AC3* AHO3 CONECT AC2* 4AC3* AO2* AC1* AH2* CONECT AO2* 2AC2* AP2* CONECT AC1* 4AO4* AC2* AN9 AH1* CONECT AN9 3AC1* AC8 AC4 CONECT AC8 3AN9 AN7 BR8 CONECT BR8 1AC8 CONECT AN7 2AC8 AC5 CONECT AC5 3AN7 AC6 AC4 CONECT AC6 3AC5 AN6 AN1 CONECT AN6 3AC6 AH61 AH62 CONECT AN1 2AC6 AC2 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN9 AC5 AN3 CONECT O3 2AP NP CONECT NP 4 O3 NO1 NO2 NO5* CONECT NO1 1NP CONECT NO2 1NP CONECT NO5* 2NP NC5* CONECT NC5* 4NO5* NC4* NH51 NH52 CONECT NC4* 4NC5* NO4* NC3* NH4* CONECT NO4* 2NC4* NC1* CONECT NC3* 4NC4* NO3* NC2* NH3* CONECT NO3* 2NC3* NHO3 CONECT NC2* 4NC3* NO2* NC1* NH2* CONECT NO2* 2NC2* NHO2 CONECT NC1* 4NO4* NC2* NN1 NH1* CONECT NN1 3NC1* NC2 NC6 CONECT NC2 3NN1 NC3 NH2 CONECT NC3 3NC2 NC7 NC4 CONECT NC7 3NC3 NO7 NN7 CONECT NO7 1NC7 CONECT NN7 3NC7 NH71 NH72 CONECT NC4 3NC3 NC5 NH4 CONECT NC5 3NC4 NC6 NH5 CONECT NC6 3NN1 NC5 NH6 CONECT AP2* 4AO2* AOP1 AOP2 AOP3 CONECT AOP1 1AP2* CONECT AOP2 2AP2* 2HOP CONECT AOP3 2AP2* 3HOP CONECT 2HOA 1AO2 CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT AH4* 1AC4* CONECT AH3* 1AC3* CONECT AHO3 1AO3* CONECT AH2* 1AC2* CONECT AH1* 1AC1* CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH2 1AC2 CONECT NH51 1NC5* CONECT NH52 1NC5* CONECT NH4* 1NC4* CONECT NH3* 1NC3* CONECT NHO3 1NO3* CONECT NH2* 1NC2* CONECT NHO2 1NO2* CONECT NH1* 1NC1* CONECT NH2 1NC2 CONECT NH71 1NN7 CONECT NH72 1NN7 CONECT NH4 1NC4 CONECT NH5 1NC5 CONECT NH6 1NC6 CONECT 2HOP 1AOP2 CONECT 3HOP 1AOP3 END HET NBP 76 HETNAM NBP NICOTINAMIDE 8-BROMO-ADENINE DINUCLEOTIDE PHOSPHATE FORMUL NBP C21 H27 N7 O17 BR1 P3 RESIDUE NBQ 53 CONECT N 3 H CA HN CONECT CA 4 N HA C CB CONECT CB 4 CA HB1 HB2 CQ1 CONECT CQ1 3 CB CQ6 CQ2 CONECT CQ2 3 CQ1 CQ3 OQ2 CONECT OQ2 2 CQ2 HQ2 CONECT CQ3 3 CQ2 CQ4 HQ3 CONECT CQ4 3 CQ3 CQ5 OQ4 CONECT OQ4 2 CQ4 HQ4 CONECT CQ5 3 CQ4 CQ6 NQ5 CONECT CQ6 3 CQ1 CQ5 HQ6 CONECT NQ5 3 CQ5 HQ5 CAD CONECT CAD 3 NQ5 CAC CAE CONECT CAC 3 CAD HAC CAB CONECT CAB 3 CAC HAB OAA CONECT OAA 1 CAB CONECT CAE 4 CAD 1HAE 2HAE OAF CONECT OAF 2 CAE CAG CONECT CAG 3 OAF CAP CAH CONECT CAP 3 CAG HAP CAO CONECT CAO 3 CAP HAO CAN CONECT CAN 3 CAO CAM CAI CONECT CAM 3 CAN HAM CAL CONECT CAI 3 CAN CAJ CAH 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 O1 O CONECT O 2 C HO CONECT O1 1 C CONECT H 1 N CONECT HA 1 CA CONECT HO 1 O CONECT HB1 1 CB CONECT HB2 1 CB CONECT HQ6 1 CQ6 CONECT HQ5 1 NQ5 CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT 1HAE 1 CAE CONECT 2HAE 1 CAE CONECT HAP 1 CAP CONECT HAO 1 CAO CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HQ3 1 CQ3 CONECT HN 1 N CONECT HQ4 1 OQ4 CONECT HQ2 1 OQ2 END HET NBQ 53 HETNAM NBQ 2-HYDROXY-5-({1-[(2-NAPHTHYLOXY)METHYL]-3-OXOPROP-1- HETNAM 2 NBQ ENYL}AMINO)TYROSINE FORMUL NBQ C23 H22 N2 O6 RESIDUE NBS 55 CONECT PB 4 O4P O5P O6P O3P CONECT O4P 2 PB 4HOP CONECT O5P 2 PB 5HOP CONECT O6P 1 PB CONECT PA 4 O1P O2P O3P O5* CONECT O1P 2 PA 1HOP CONECT O2P 1 PA CONECT O3P 2 PB PA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HB1 2HB1 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* 2HO* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* 3HO* CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB6 1 CB6 CONECT HB7 1 CB7 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT H6 1 N6 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT 2HO* 1 O2* CONECT 3HO* 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 1HOP 1 O1P CONECT 4HOP 1 O4P CONECT 5HOP 1 O5P 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 1H1C 2H1C 3H1C CONECT C2 4 C1 C3 NCG H2 CONECT C3 4 C2 C4 1H3C 2H3C CONECT C4 4 C3 1H4C 2H4C 3H4C CONECT O15 1 NCG CONECT O16 1 NCG CONECT NCG 3 C2 O15 O16 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 3H1C 1 C1 CONECT H2 1 C2 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 3H4C 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 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 6 CONECT N 2 HN C1 CONECT C1 4 N 1H1 2H1 3H1 CONECT HN 1 N CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 END HET NC 6 HETNAM NC METHYLAMINE GROUP FORMUL NC C1 H4 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 H2 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 H20 H21 CONECT CA 4 N CB C H19 CONECT CB 4 CA OG H17 H18 CONECT OG 2 C7 CB CONECT C 3 CA O O1 CONECT O 1 C CONECT O1 1 C CONECT H1 1 C26 CONECT H2 1 C28 CONECT H3 1 C29 CONECT H4 1 C23 CONECT H5 1 C22 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 N3 CONECT H9 1 C2 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 H17 1 CB CONECT H18 1 CB CONECT H19 1 CA CONECT H20 1 N CONECT H21 1 N END HET NC1 63 HETNAM NC1 NITROCEFIN ACYL-SERINE FORMUL NC1 C24 H21 N5 O11 S2 4- RESIDUE NC2 69 CONECT S1 2 C2 C6 CONECT C2 4 S1 N3 C9 H2 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 C19 HC4 CONECT C5 4 C4 H5 C6 C22 CONECT C6 4 S1 C5 1H6C 2H6C 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 1H13 2H13 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 1H22 CONECT C23 3 C22 C24 1H23 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 2 N30 H31 CONECT O32 1 N30 CONECT N33 3 C27 O34 O35 CONECT O34 2 N33 H34 CONECT O35 1 N33 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB HA C CONECT CB 4 CA OG 1HBC 2HBC CONECT OG 2 C7 CB CONECT O 2 C H CONECT C 3 O1 CA O CONECT H2 1 C2 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT H9 1 C9 CONECT 1H22 1 C22 CONECT H10 1 N10 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 O20 CONECT 1H23 1 C23 CONECT H29 1 C29 CONECT H26 1 C26 CONECT H28 1 C28 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HBC 1 CB CONECT 2HBC 1 CB CONECT H 1 O CONECT H5 1 C5 CONECT HN3 1 N3 CONECT HC4 1 C4 CONECT H31 1 O31 CONECT H34 1 O34 END HET NC2 69 HETNAM NC2 NITROCEFIN ACYL-SERINE FORMUL NC2 C24 H27 N5 O11 S2 2+ RESIDUE NC3 30 CONECT C1 4 N2 C14 C10 H1 CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 N4 O8 CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C6 1H5 2H5 CONECT C6 3 C5 O7 O9 CONECT O7 2 C6 HO7 CONECT O8 1 C3 CONECT O9 1 C6 CONECT C10 4 C1 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C1 C13 1H14 2H14 CONECT HO7 1 O7 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT HN4 1 N4 CONECT HN2 1 N2 CONECT H1 1 C1 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 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 C16 C12 H1 CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 N4 O10 CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 3 C7 O9 O11 CONECT O9 2 C8 HO9 CONECT O10 1 C3 CONECT O11 1 C8 CONECT C12 4 C1 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C1 C15 1H16 2H16 CONECT HO9 1 O9 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT HN4 1 N4 CONECT HN2 1 N2 CONECT H1 1 C1 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 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 C18 C14 H1 CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 N4 O10 CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C11 1H9 2H9 CONECT O10 1 C3 CONECT C11 3 C9 O12 O13 CONECT O12 2 C11 H12 CONECT O13 1 C11 CONECT C14 4 C1 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C1 C17 1H18 2H18 CONECT H12 1 O12 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT HN4 1 N4 CONECT HN2 1 N2 CONECT H1 1 C1 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 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 C19 C15 H1 CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 N4 O10 CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C11 1H9 2H9 CONECT O10 1 C3 CONECT C11 4 C9 C12 1H11 2H11 CONECT C12 3 C11 O13 O14 CONECT O13 2 C12 H13 CONECT O14 1 C12 CONECT C15 4 C1 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C1 C18 1H19 2H19 CONECT H13 1 O13 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT HN4 1 N4 CONECT HN2 1 N2 CONECT H1 1 C1 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 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 1HN7 2HN7 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1HN7 1 N7 CONECT 2HN7 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 HO CONECT CB 4 CA 3HB 2HB 1HB CONECT O3 1 C3 CONECT C3 3 N O3 N2 CONECT N2 3 C3 2H2 1H2 CONECT H 1 N CONECT HO 1 OXT CONECT 3HB 1 CB CONECT HA 1 CA CONECT 2HB 1 CB CONECT 1HB 1 CB CONECT 2H2 1 N2 CONECT 1H2 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' 1H5' 2H5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' 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 N4 N3 CONECT N4 3 C4 1HN4 2HN4 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 C10 O1B O1A CONECT O1B 2 C9 H1B CONECT O1A 1 C9 CONECT C10 4 O2P C9 C20 O6 CONECT O6 2 C10 C12 CONECT C12 4 O6 C16 C13 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 1H15 2H15 CONECT O9 2 C15 HO9 CONECT C16 4 C12 N5 C19 H16 CONECT N5 3 C16 C17 HN5 CONECT C17 3 N5 C18 O10 CONECT O10 1 C17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT C19 4 C16 O4 C20 H19 CONECT O4 2 C19 HO4 CONECT C20 4 C10 C19 1H20 2H20 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT HN5 1 N5 CONECT H16 1 C16 CONECT H19 1 C19 CONECT HO4 1 O4 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HO7 1 O7 CONECT H14 1 C14 CONECT HO8 1 O8 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT HO9 1 O9 CONECT H3P 1 O3P CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H6 1 C6 CONECT H5 1 C5 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT H1B 1 O1B 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 1H6 CONECT C61 3 C6 O61 O62 CONECT O61 2 C61 1H61 CONECT O62 1 C61 CONECT N1 3 C6 C2 1H1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 1H3 2H3 CONECT C5 4 C6 C4 1H5 2H5 CONECT C4 3 C5 O4 O5 CONECT O4 1 C4 CONECT O5 2 C4 1HO5 CONECT 1HO5 1 O5 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 1H61 1 O61 CONECT 1H1 1 N1 CONECT 1H3 1 N3 CONECT 2H3 1 N3 END HET NCD 20 HETNAM NCD N-CARBAMOYL-L-ASPARTATE FORMUL NCD C5 H8 N2 O5 RESIDUE NCF 36 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 1H2C 2H2C CONECT C3 4 C2 C4 1H3C 2H3C 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 2 C8 HO' CONECT N10 3 C7 C11 H10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 1H13 2H13 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 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT H6 1 C6 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT H4A 1 O4A CONECT H7 1 C7 CONECT H10 1 N10 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HO' 1 O9 CONECT H8 1 C8 END HET NCF 36 HETSYN NCF NITROCEFIN HETNAM NCF (2R)-2-{(1R)-2-OXO-1-[(2-THIENYLACETYL)AMINO]ETHYL}-5, HETNAM 2 NCF 6-DIHYDRO-2H-1,3-THIAZINE-4-CARBOXYLIC ACID FORMUL NCF C13 H15 N2 O4 S2 RESIDUE NCG 121 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 H12 SG CONECT C11 4 C10 C12 O26 H11 CONECT C12 4 C1 C11 O105 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 H8'' CONECT C71 3 C68 C70 C72 CONECT C72 3 C71 C73 C77 CONECT C73 3 C72 C74 C83 CONECT C74 3 C69 C73 H6'' CONECT C75 3 C68 C76 O82 CONECT C76 3 C75 C77 H3'' CONECT C77 3 C72 C76 H4'' 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 N108 H2' CONECT C95 4 C94 O96 O105 H1' CONECT O96 2 C95 C97 CONECT C97 4 O96 C99 H5' C102 CONECT C98 4 C94 C99 O118 H3' CONECT C99 4 C97 C98 O100 H4' CONECT O100 2 C99 H104 CONECT C102 4 C97 HFM1 HFM2 HFM3 CONECT O105 2 C12 C95 CONECT N108 4 C94 H108 C110 H2NH CONECT C110 4N108 H2M1 H2M2 H2M3 CONECT O118 2 C98 H120 CONECT N 3 CA H9 C20 CONECT CA 4 N HA CB C CONECT CB 4 CA HB1 HB2 SG CONECT SG 2 C10 CB CONECT C 3 CA O5 N1 CONECT O5 1 C CONECT N1 3 C H3 C21 CONECT C21 4 N1 H1 H7 C22 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 H14 H15 C14 CONECT C14 4 C18 H16 H17 C16 CONECT C16 4 C14 H18 C19 N2 CONECT C19 3 C16 O1 O4 CONECT O1 1 C19 CONECT O4 2 C19 H21 CONECT N2 3 C16 H19 H20 CONECT H13 1 C13 CONECT H8 1 C2 CONECT H2 1 C5 CONECT H6 1 C7 CONECT H14A 1 C17 CONECT H14B 1 C17 CONECT H12 1 C10 CONECT H66 1 O29 CONECT H5 1 C8 CONECT H8'' 1 C70 CONECT H6'' 1 C74 CONECT H3'' 1 C76 CONECT H4'' 1 C77 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 H92 1 O82 CONECT H11 1 C11 CONECT H5' 1 C97 CONECT H4' 1 C99 CONECT H104 1O100 CONECT H1' 1 C95 CONECT H10 1 C12 CONECT H108 1N108 CONECT H2' 1 C94 CONECT H2M1 1C110 CONECT H2M2 1C110 CONECT H2M3 1C110 CONECT H2NH 1N108 CONECT HFM1 1C102 CONECT HFM2 1C102 CONECT HFM3 1C102 CONECT H3' 1 C98 CONECT H120 1O118 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT H9 1 N 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 121 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- HETNAM 3 NCG DIDEOXYGALACTOPYRANOSYL-OXY)-(R)-11-(2-HYDROXY-5- HETNAM 4 NCG METHYL-7-METHOXY-1-NAPHTHOYL-OXY)-(R)-12-S- HETNAM 5 NCG GLUTATHIONYL-4,10,11,12-TETRAHYDROINDACENE FORMUL NCG C45 H53 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 1H1 2H1 CONECT C2 4 C1 N1 1H2 2H2 CONECT N1 4 C2 C3 C5 C4 CONECT C3 4 N1 1H3 2H3 3H3 CONECT C5 4 N1 1H5 2H5 3H5 CONECT C4 4 N1 1H4 2H4 3H4 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 H2A 1 C2A CONECT H3A 1 C3A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT HO1 1 O1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 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 1H3 2H3 CONECT C4 4 C3 C5 C7 H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C1 C5 1H6 2H6 CONECT C7 4 C1 C4 1H7 2H7 CONECT O2 1 C2 CONECT H1 1 C1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 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 1HOP CONECT O2P 1 P CONECT O3P 1 P CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* O3* C2* H3* CONECT O3* 2 C3* 3HO* CONECT C2* 4 C3* O2* C1* H2* CONECT O2* 2 C2* 2HO* 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 1HOP 1 O1P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 3HO* 1 O3* CONECT H2* 1 C2* CONECT 2HO* 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 CO 6 N1 N2 N3 N4 N5 N6 CONECT N1 4CO 1HN1 2HN1 3HN1 CONECT N2 4CO 1HN2 2HN2 3HN2 CONECT N3 4CO 1HN3 2HN3 3HN3 CONECT N4 4CO 1HN4 2HN4 3HN4 CONECT N5 4CO 1HN5 2HN5 3HN5 CONECT N6 4CO 1HN6 2HN6 3HN6 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 3HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 3HN2 1 N2 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT 3HN3 1 N3 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT 3HN4 1 N4 CONECT 1HN5 1 N5 CONECT 2HN5 1 N5 CONECT 3HN5 1 N5 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT 3HN6 1 N6 END HET NCO 25 HETNAM NCO COBALT HEXAMMINE ION FORMUL NCO H18 N6 CO1 3+ RESIDUE NCP 9 CONECT PT 4 N1 N2 CL1 CL2 CONECT CL1 1PT CONECT CL2 1PT CONECT N1 3PT 1HN1 2HN1 CONECT N2 3PT 1HN2 2HN2 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 END HET NCP 9 HETNAM NCP CIS-DIAMINODICHLOROPLATINUM FORMUL NCP H4 N2 CL2 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 1H7 2H7 3H7 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 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 C13 O9 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 C17 O14 H13 CONECT O14 2 C13 C15 CONECT C15 3 O14 O16 O15 CONECT O15 1 C15 CONECT O16 2 C15 C17 CONECT C17 4 C13 O16 1H17 2H17 CONECT O18 2 C11 C19 CONECT C19 3 O18 C20 O19 CONECT O19 1 C19 CONECT C20 4 C10 C19 C21 C25 CONECT C21 3 C20 C22 O21 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 C28 O27 CONECT O27 2 C27 C31 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 C30 CONECT C30 4 C29 1H30 2H30 3H30 CONECT C31 4 O27 1H31 2H31 3H31 CONECT O1* 2 C12 C1* CONECT C1* 4 O1* C2* O5* H1* CONECT C2* 4 C1* C3* N2* H2* CONECT N2* 4 C2* C2M 1HN2 2HN2 CONECT C2M 4 N2* 1HM2 2HM2 3HM2 CONECT C3* 4 C2* C4* O3* H3* CONECT O3* 2 C3* *HO3 CONECT C4* 4 C3* C5* O4* H4* CONECT O4* 2 C4* *HO4 CONECT C5* 4 C4* O5* C5M H5* CONECT C5M 4 C5* 1HM5 2HM5 3HM5 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 1H17 1 C17 CONECT 2H17 1 C17 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H28 1 C28 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT 1HN2 1 N2* CONECT 2HN2 1 N2* CONECT 1HM2 1 C2M CONECT 2HM2 1 C2M CONECT 3HM2 1 C2M CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT H4* 1 C4* CONECT *HO4 1 O4* CONECT H5* 1 C5* CONECT 1HM5 1 C5M CONECT 2HM5 1 C5M CONECT 3HM5 1 C5M END HET NCS 84 HETNAM NCS SPIRO[[7-METHOXY-5-METHYL-1,2-DIHYDRO-NAPHTHALENE]-3, HETNAM 2 NCS 1'-[5-HYDROXY-9-[2-METHYLAMINO-2,6- HETNAM 3 NCS DIDEOXYGALACTOPYRANOSYL-OXY]-5-(2-OXO-[1,3]DIOXOLAN-4- HETNAM 4 NCS YL)-3A,5,9,9A-TETRAHYDRO-3H-1-OXA-CYCLOPENTA[A]-S- HETNAM 5 NCS 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 1HC7 2HC7 CONECT C8 4 C7 C9 1HC8 2HC8 CONECT C9 4 N2 C8 1HC9 2HC9 CONECT C10 4 N2 1H10 2H10 3H10 CONECT HC1 1 C1 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 END HET NCT 26 HETSYN NCT (S)-(-)-NICOTINE, 3-[(2S)-1-METHYL-2-PYRROLIDINYL] HETSYN 2 NCT PYRIDINE HETNAM NCT (S)-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINE FORMUL NCT C10 H14 N2 RESIDUE NCY 17 CONECT N 3 CA CN HN CONECT CA 4 N CB C HA CONECT CB 4 CA SG 1HB 2HB CONECT SG 2 CB HG CONECT CN 4 N 1HCN 2HCN 3HCN CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 SG CONECT 1HCN 1 CN CONECT 2HCN 1 CN CONECT 3HCN 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 1H CONECT C6 3 C1 C5 C10 CONECT C5 3 C6 C7 C4 CONECT C7 3 C5 C8 7H CONECT C8 3 C7 C9 8H 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 2H1 CONECT C13 4 C12 C14 O5 3H1 CONECT C14 3 C13 C15 4H1 CONECT C15 3 C14 C16 5H1 CONECT C16 4 C12 C15 O6 6H1 CONECT O6 2 C16 6H CONECT O5 2 C13 5H CONECT O2 2 C9 2H CONECT C4 3 C5 C3 C18 CONECT C3 3 C4 3H C2 CONECT C2 3 C1 C3 O1 CONECT O1 2 C2 C17 CONECT C17 4 O1 1H17 2H17 3H17 CONECT C18 4 C4 1H18 2H18 3H18 CONECT 6H 1 O6 CONECT 6H1 1 C16 CONECT 5H1 1 C15 CONECT 4H1 1 C14 CONECT 5H 1 O5 CONECT 3H1 1 C13 CONECT 2H1 1 C12 CONECT 2H 1 O2 CONECT 8H 1 C8 CONECT 7H 1 C7 CONECT 3H 1 C3 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H 1 C1 END HET NCZ 42 HETNAM NCZ 2-HYDROXY-7-METHOXY-5-METHYL-NAPHTHALENE-1-CARBOXYLIC HETNAM 2 NCZ ACID MESO-2,5-DIHYDROXY-CYCLOPENT-3-ENYL ESTER FORMUL NCZ C18 H18 O6 RESIDUE ND4 5 CONECT N 41D 2D 3D 4D CONECT 1D 1 N CONECT 2D 1 N CONECT 3D 1 N CONECT 4D 1 N END HET ND4 5 HETNAM ND4 AMMONIUM CATION WITH D FORMUL ND4 D4 N1 1+ RESIDUE NDA 72 CONECT AP 4AO1 AO2 AO5* O3 CONECT AO1 1AP CONECT AO2 2AP 2HOA CONECT AO5* 2AP AC5* CONECT AC5* 4AO5* AC4* AH51 AH52 CONECT AC4* 4AC5* AO4* AC3* AH4* CONECT AO4* 2AC4* AC1* CONECT AC3* 4AC4* AO3* AC2* AH3* CONECT AO3* 2AC3* AHO3 CONECT AC2* 4AC3* AO2* AC1* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC1* 4AO4* AC2* AN9 AH1* CONECT AN9 3AC1* AC8 AC4 CONECT AC8 3AN9 AN7 AH8 CONECT AN7 2AC8 AC5 CONECT AC5 3AN7 AC6 AC4 CONECT AC6 3AC5 AN6 AN1 CONECT AN6 3AC6 AH61 AH62 CONECT AN1 2AC6 AC2 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN9 AC5 AN3 CONECT O3 2AP NP CONECT NP 4 O3 NO1 NO2 NO5* CONECT NO1 1NP CONECT NO2 1NP CONECT NO5* 2NP NC5* CONECT NC5* 4NO5* NC4* NH51 NH52 CONECT NC4* 4NC5* NO4* NC3* NH4* CONECT NO4* 2NC4* NC1* CONECT NC3* 4NC4* NO3* NC2* NH3* CONECT NO3* 2NC3* NHO3 CONECT NC2* 4NC3* NO2* NC1* NH2* CONECT NO2* 2NC2* NHO2 CONECT NC1* 4NO4* NC2* NN1 NH1* CONECT NN1 3NC1* NC2 NC6 CONECT NC2 3NN1 NC3 NH2 CONECT NC3 3NC2 NC7 NC4 CONECT NC7 4NC3 NN7 1HC7 2HC7 CONECT NN7 3NC7 NH71 NH72 CONECT NC4 3NC3 NC5 NH4 CONECT NC5 3NC4 NC6 NH5 CONECT NC6 3NN1 NC5 NH6 CONECT 2HOA 1AO2 CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT AH4* 1AC4* CONECT AH3* 1AC3* CONECT AHO3 1AO3* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH1* 1AC1* CONECT AH8 1AC8 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH2 1AC2 CONECT NH51 1NC5* CONECT NH52 1NC5* CONECT NH4* 1NC4* CONECT NH3* 1NC3* CONECT NHO3 1NO3* CONECT NH2* 1NC2* CONECT NHO2 1NO2* CONECT NH1* 1NC1* CONECT NH2 1NC2 CONECT NH71 1NN7 CONECT NH72 1NN7 CONECT NH4 1NC4 CONECT NH5 1NC5 CONECT NH6 1NC6 CONECT 1HC7 1NC7 CONECT 2HC7 1NC7 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 2HOA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' 1H5' 2H5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' 3HO' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' 2HO' 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 1H6A 2H6A 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 O5* CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5* 2 PN C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* O3* C2* H3* CONECT O3* 2 C3* 3HO* CONECT C2* 4 C3* O2* C1* H2* CONECT O2* 2 C2* 2HO* CONECT C1* 4 O4* C2* N1N H1* CONECT N1N 3 C1* 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 1H7N 2H7N 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 1HC2 2HC2 CONECT CC3 4 CC2 CC4 1HC3 2HC3 CONECT CC4 4 CC3 CC5 1HC4 2HC4 CONECT CC5 4 CC4 CC6 1HC5 2HC5 CONECT CC6 4 C4N CC1 CC5 HC6 CONECT 2HOA 1 O2A CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT 3HO' 1 O3' CONECT H2' 1 C2' CONECT 2HO' 1 O2' CONECT H1' 1 C1' CONECT H8A 1 C8A CONECT 1H6A 1 N6A CONECT 2H6A 1 N6A CONECT H2A 1 C2A CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 3HO* 1 O3* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H1* 1 C1* CONECT H2N 1 C2N CONECT 1H7N 1 N7N CONECT 2H7N 1 N7N CONECT H5N 1 C5N CONECT H6N 1 C6N CONECT 1HC2 1 CC2 CONECT 2HC2 1 CC2 CONECT 1HC3 1 CC3 CONECT 2HC3 1 CC3 CONECT 1HC4 1 CC4 CONECT 2HC4 1 CC4 CONECT 1HC5 1 CC5 CONECT 2HC5 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 NO7 1NC7 CONECT NC7 3NO7 NN7 NC3 CONECT NN7 3NC7 NH71 NH72 CONECT NC3 3NC7 NC4 NC2 CONECT NC4 3NC3 NC5 C3 CONECT NC5 3NC4 NC6 NH5 CONECT NC6 3NC5 NN1 NH6 CONECT NC2 3NC3 NN1 NH2 CONECT NN1 3NC6 NC2 NC1* CONECT NC1* 4NN1 NC2* NO4* NH1* CONECT NC2* 4NC1* NO2* NC3* NH2* CONECT NO2* 2NC2* NHO2 CONECT NC3* 4NC2* NO3* NC4* NH3* CONECT NO3* 2NC3* NHO3 CONECT NO4* 2NC1* NC4* CONECT NC4* 4NC3* NO4* NC5* NH4* CONECT NC5* 4NC4* NO5* NH51 NH52 CONECT NO5* 2NC5* NP CONECT NP 4NO5* NO1 NO2 O3 CONECT NO1 1NP CONECT NO2 1NP CONECT AP 4AO1 O3 AO2 AO5* CONECT AO1 1AP CONECT O3 2NP AP CONECT AO2 2AP 2HOA CONECT AO5* 2AP AC5* CONECT AC5* 4AO5* AC4* AH51 AH52 CONECT AC4* 4AC5* AO4* AC3* AH4* CONECT AO4* 2AC4* AC1* CONECT AC1* 4AO4* AC2* AN9 AH1* CONECT AC2* 4AC1* AO2* AC3* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC3* 4AC4* AC2* AO3* AH3* CONECT AO3* 2AC3* AHO3 CONECT AN9 3AC1* AC8 AC4 CONECT AC8 3AN9 AN7 AH8 CONECT AN7 2AC8 AC5 CONECT AC5 3AN7 AC6 AC4 CONECT AC6 3AC5 AN6 AN1 CONECT AN6 3AC6 AH61 AH62 CONECT AC4 3AN9 AC5 AN3 CONECT AN3 2AC4 AC2 CONECT AC2 3AN3 AN1 AH2 CONECT AN1 2AC6 AC2 CONECT P 4 O1P O2P O3P O1 CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O1 2 P C1 CONECT C1 4 O1 C2 1H1 2H1 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4NC4 C2 O31 1H3 CONECT O31 2 C3 1H31 CONECT 2HOA 1AO2 CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT AH4* 1AC4* CONECT AH3* 1AC3* CONECT AHO3 1AO3* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH1* 1AC1* CONECT AH8 1AC8 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH2 1AC2 CONECT NH51 1NC5* CONECT NH52 1NC5* CONECT NH4* 1NC4* CONECT NH3* 1NC3* CONECT NHO3 1NO3* CONECT NH2* 1NC2* CONECT NHO2 1NO2* CONECT NH1* 1NC1* CONECT NH2 1NC2 CONECT NH71 1NN7 CONECT NH72 1NN7 CONECT NH5 1NC5 CONECT NH6 1NC6 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H3 1 C3 CONECT 1H31 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 HETNAM 2 NDE WITH 3-(AMINOCARBONYL)-4-(1-HYDROXYL-2-OXO-3- HETNAM 3 NDE PHOSPHONOOXY-PROPYL)-1-BETA-D-RIBOFURANOSYLPYRIDINIUM HETNAM 4 NDE 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 1HB 2HB CONECT CA 4 CB N HA C CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT N 3 CA C2 HN CONECT C2 3 N C1 O2' CONECT O2' 1 C2 CONECT C1 3 C2 O1 O2 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT HO1 1 O1 CONECT HN 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HE1 1 CE1 CONECT HD1 1 CD1 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 1H6C 2H6C CONECT C7 3 C8 O7 N2 CONECT C8 4 C7 1H8C 2H8C 3H8C 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 HA 1 N2 CONECT H4 1 C4 CONECT HB 1 O3 CONECT H5 1 C5 CONECT HC 1 O4 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT H6 1 O6 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 3H8C 1 C8 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 H5 1 C5 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 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 C8 C6 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 1H12 2H12 CONECT C11 4 C12 C14 1H11 2H11 CONECT C14 4 C11 C13 1H14 2H14 CONECT C13 4 C14 1H13 2H13 3H13 CONECT C15 3 C10 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 C18 HN17 CONECT C18 4 N17 C24 C19 H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 N23 1H22 2H22 CONECT N23 3 C22 1H23 2H23 CONECT C24 3 C18 N26 O25 CONECT O25 1 C24 CONECT N26 3 C24 C27 HN26 CONECT C27 4 N26 C35 C28 H27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 4 C29 N31 1H30 2H30 CONECT N31 3 C30 C32 HN31 CONECT C32 3 N31 N33 N34 CONECT N33 3 C32 1H33 2H33 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 C39 C46 H38 CONECT C46 3 OXT C38 O47 CONECT O47 1 C46 CONECT C39 4 C38 C40 1H39 2H39 CONECT C40 4 C39 C41 1H40 2H40 CONECT C41 4 C40 N42 1H41 2H41 CONECT N42 3 C41 C43 HN42 CONECT C43 3 N42 N45 N44 CONECT N44 2 C43 HN44 CONECT N45 3 C43 1H45 2H45 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 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 N23 CONECT 2H23 1 N23 CONECT HN26 1 N26 CONECT H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT HN31 1 N31 CONECT 1H33 1 N33 CONECT 2H33 1 N33 CONECT HN34 1 N34 CONECT HN37 1 N37 CONECT H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT HN42 1 N42 CONECT HN44 1 N44 CONECT 1H45 1 N45 CONECT 2H45 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 24 CONECT CN9 4 N9 1HN9 2HN9 3HN9 CONECT N9 3 CN9 C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 1HN2 2HN2 CONECT N1 3 C2 C6 1HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 3 C5 CN7 C8 CONECT CN7 4 N7 1HN7 2HN7 3HN7 CONECT C8 4 N9 N7 1HC8 2HC8 CONECT 1HN9 1 CN9 CONECT 2HN9 1 CN9 CONECT 3HN9 1 CN9 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1HN1 1 N1 CONECT 1HN7 1 CN7 CONECT 2HN7 1 CN7 CONECT 3HN7 1 CN7 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 END HET NDM 24 HETNAM NDM 7,9-DIMETHYLGUANINE FORMUL NDM C7 H11 N5 O1 1+ RESIDUE NDO 75 CONECT AP 4AO1 AO2 AO5* O3 CONECT AO1 1AP CONECT AO2 2AP 2HOA CONECT AO5* 2AP AC5* CONECT AC5* 4AO5* AC4* AH51 AH52 CONECT AC4* 4AC5* AO4* AC3* AH4* CONECT AO4* 2AC4* AC1* CONECT AC3* 4AC4* AO3* AC2* AH3* CONECT AO3* 2AC3* AHO3 CONECT AC2* 4AC3* AO2* AC1* AH2* CONECT AO2* 2AC2* AP2* CONECT AC1* 4AO4* AC2* AN9 AH1* CONECT AN9 3AC1* AC8 AC4 CONECT AC8 3AN9 AN7 AH8 CONECT AN7 2AC8 AC5 CONECT AC5 3AN7 AC6 AC4 CONECT AC6 3AC5 AO6 AN1 CONECT AO6 2AC6 AHO6 CONECT AN1 2AC6 AC2 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN9 AC5 AN3 CONECT O3 2AP NP CONECT NP 4 O3 NO1 NO2 NO5* CONECT NO1 1NP CONECT NO2 1NP CONECT NO5* 2NP NC5* CONECT NC5* 4NO5* NC4* NH51 NH52 CONECT NC4* 4NC5* NO4* NC3* NH4* CONECT NO4* 2NC4* NC1* CONECT NC3* 4NC4* NO3* NC2* NH3* CONECT NO3* 2NC3* NHO3 CONECT NC2* 4NC3* NO2* NC1* NH2* CONECT NO2* 2NC2* NHO2 CONECT NC1* 4NO4* NC2* NN1 NH1* CONECT NN1 3NC1* NC2 NC6 CONECT NC2 3NN1 NC3 NH2 CONECT NC3 3NC2 NC7 NC4 CONECT NC7 3NC3 NO7 NN7 CONECT NO7 1NC7 CONECT NN7 3NC7 NH71 NH72 CONECT NC4 3NC3 NC5 NH4 CONECT NC5 3NC4 NC6 NH5 CONECT NC6 3NN1 NC5 NH6 CONECT AP2* 4AO2* AOP1 AOP2 AOP3 CONECT AOP1 1AP2* CONECT AOP2 2AP2* 2HOP CONECT AOP3 2AP2* 3HOP CONECT 2HOA 1AO2 CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT AH4* 1AC4* CONECT AH3* 1AC3* CONECT AHO3 1AO3* CONECT AH2* 1AC2* CONECT AH1* 1AC1* CONECT AH8 1AC8 CONECT AHO6 1AO6 CONECT AH2 1AC2 CONECT NH51 1NC5* CONECT NH52 1NC5* CONECT NH4* 1NC4* CONECT NH3* 1NC3* CONECT NHO3 1NO3* CONECT NH2* 1NC2* CONECT NHO2 1NO2* CONECT NH1* 1NC1* CONECT NH2 1NC2 CONECT NH71 1NN7 CONECT NH72 1NN7 CONECT NH4 1NC4 CONECT NH5 1NC5 CONECT NH6 1NC6 CONECT 2HOP 1AOP2 CONECT 3HOP 1AOP3 END HET NDO 75 HETNAM NDO NICOTINAMIDE-(6-DEAMINO-6-HYDROXY-ADENINE)- HETNAM 2 NDO DINUCLEOTIDE PHOSPHATE FORMUL NDO C21 H27 N6 O18 P3 RESIDUE NDP 78 CONECT AP 4AO1 AO2 AO5* O3 CONECT AO1 1AP CONECT AO2 2AP 2HOA CONECT AO5* 2AP AC5* CONECT AC5* 4AO5* AC4* AH51 AH52 CONECT AC4* 4AC5* AO4* AC3* AH4* CONECT AO4* 2AC4* AC1* CONECT AC3* 4AC4* AO3* AC2* AH3* CONECT AO3* 2AC3* AHO3 CONECT AC2* 4AC3* AO2* AC1* AH2* CONECT AO2* 2AC2* AP2* CONECT AC1* 4AO4* AC2* AN9 AH1* CONECT AN9 3AC1* AC8 AC4 CONECT AC8 3AN9 AN7 AH8 CONECT AN7 2AC8 AC5 CONECT AC5 3AN7 AC6 AC4 CONECT AC6 3AC5 AN6 AN1 CONECT AN6 3AC6 AH61 AH62 CONECT AN1 2AC6 AC2 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN9 AC5 AN3 CONECT O3 2AP NP CONECT NP 4 O3 NO1 NO2 NO5* CONECT NO1 1NP CONECT NO2 1NP CONECT NO5* 2NP NC5* CONECT NC5* 4NO5* NC4* NH51 NH52 CONECT NC4* 4NC5* NO4* NC3* NH4* CONECT NO4* 2NC4* NC1* CONECT NC3* 4NC4* NO3* NC2* NH3* CONECT NO3* 2NC3* NHO3 CONECT NC2* 4NC3* NO2* NC1* NH2* CONECT NO2* 2NC2* NHO2 CONECT NC1* 4NO4* NC2* NN1 NH1* CONECT NN1 3NC1* NC2 NC6 CONECT NC2 3NN1 NC3 NH2 CONECT NC3 4NC2 NC7 NC4 NH3 CONECT NC7 3NC3 NO7 NN7 CONECT NO7 1NC7 CONECT NN7 3NC7 NH71 NH72 CONECT NC4 4NC3 NC5 NH41 NH42 CONECT NC5 3NC4 NC6 NH5 CONECT NC6 3NN1 NC5 NH6 CONECT AP2* 4AO2* AOP1 AOP2 AOP3 CONECT AOP1 1AP2* CONECT AOP2 2AP2* 2HOP CONECT AOP3 2AP2* 3HOP CONECT 2HOA 1AO2 CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT AH4* 1AC4* CONECT AH3* 1AC3* CONECT AHO3 1AO3* CONECT AH2* 1AC2* CONECT AH1* 1AC1* CONECT AH8 1AC8 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH2 1AC2 CONECT NH51 1NC5* CONECT NH52 1NC5* CONECT NH4* 1NC4* CONECT NH3* 1NC3* CONECT NHO3 1NO3* CONECT NH2* 1NC2* CONECT NHO2 1NO2* CONECT NH1* 1NC1* CONECT NH2 1NC2 CONECT NH71 1NN7 CONECT NH72 1NN7 CONECT NH3 1NC3 CONECT NH41 1NC4 CONECT NH42 1NC4 CONECT NH5 1NC5 CONECT NH6 1NC6 CONECT 2HOP 1AOP2 CONECT 3HOP 1AOP3 END HET NDP 78 HETNAM NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE HETNAM 2 NDP PHOSPHATE 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 1H20 2H20 CONECT C19 3 C21 C17 H19 CONECT C17 3 C19 C15 C14 CONECT C15 4 C17 C9 1H15 2H15 CONECT C14 3 C17 C18 C8 CONECT C18 4 C20 C14 1H18 2H18 CONECT C8 3 C14 C3 C13 CONECT C3 3 C8 C9 C1 CONECT C9 4 C15 C3 1H9 2H9 CONECT C13 4 C8 C6 1H13 2H13 CONECT C6 4 C13 C2 1H6 2H6 CONECT C2 4 C6 C1 C7 C5 CONECT C1 3 C3 C2 C4 CONECT C7 4 C2 1H7 2H7 3H7 CONECT C5 4 C2 O12 C10 C11 CONECT O12 2 C5 H12 CONECT C10 4 C5 C4 1H10 2H10 CONECT C4 4 C1 C10 1H4 2H4 CONECT C11 2 C5 C16 CONECT C16 2 C11 H16 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H12 1 O12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H16 1 C16 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 END HET NDR 44 HETNAM NDR NORETHINDRONE FORMUL NDR C20 H22 O2 RESIDUE NDS 12 CONECT O3 1 S1 CONECT S1 4 O3 C4 O1 O2 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C4 2 S1 C3 CONECT C3 2 C4 C2 CONECT C2 2 C3 N1 CONECT N1 4 C2 C5 C1 C7 CONECT C1 1 N1 CONECT C7 1 N1 CONECT C5 2 N1 C6 CONECT C6 1 C5 END HET NDS 12 HETNAM NDS ETHYL DIMETHYL AMMONIO PROPANE SULFONATE FORMUL NDS C7 N1 O3 S1 RESIDUE NDT 34 CONECT C1 3 C2 C4 C8 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 1H21 2H21 3H21 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 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 END HET NDT 34 HETNAM NDT 2-(TOLUENE-4-SULFONYL)-2H-BENZO[D][1,2,3]DIAZABORININ- HETNAM 2 NDT 1-OL FORMUL NDT C14 H13 N2 O3 B1 S1 RESIDUE NE1 23 CONECT CL18 1 C10 CONECT C10 3CL18 C11 C9 CONECT C9 3 C10 CL17 C8 CONECT CL17 1 C9 CONECT C8 3 C9 C7 CL16 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 C5 C3 CONECT C3 3 C4 H3 C2 CONECT C2 3 C3 C1 CL14 CONECT CL14 1 C2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 CL13 CONECT CL13 1 C6 CONECT C1 3 C2 C6 O15 CONECT O15 2 C1 HO15 CONECT HO15 1 O15 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H12 1 C12 CONECT H11 1 C11 END HET NE1 23 HETNAM NE1 2',3,3',4',5-PENTACHLOROBIPHENYL-4-OL FORMUL NE1 C12 H5 O1 CL5 RESIDUE NE2 23 CONECT CL17 1 C9 CONECT C9 3CL17 C8 C10 CONECT C8 3 C9 C7 H8 CONECT C10 3 C9 CL16 C11 CONECT CL16 1 C10 CONECT C11 3 C10 H11 C12 CONECT C12 3 C11 C7 H12 CONECT C7 3 C8 C12 C3 CONECT C3 3 C7 C4 C2 CONECT C2 3 C3 H2 C1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 CL14 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 HO15 1 O15 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 END HET NE2 23 HETNAM NE2 3,3',4',5-TETRACHLOROBIPHENYL-4-OL FORMUL NE2 C12 H6 O1 CL4 RESIDUE NE8 38 CONECT C15 4 C14 C16 1H15 2H15 CONECT C14 4 C15 C5 1H14 2H14 CONECT C5 3 C14 C6 C4 CONECT C4 3 C5 C3 N10 CONECT N10 2 C4 C9 CONECT C9 3 N10 N23 N8 CONECT N23 3 C9 1H23 2H23 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 C21 C17 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 1H23 1 N23 CONECT 2H23 1 N23 CONECT HN8 1 N8 CONECT H2 1 C2 CONECT H11 1 N11 CONECT H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 END HET NE8 38 HETNAM NE8 6-AMINO-4-(2-PHENYLETHYL)-1,7-DIHYDRO-8H-IMIDAZO[4,5- HETNAM 2 NE8 G]QUINAZOLIN-8-ONE FORMUL NE8 C17 H15 N5 O1 RESIDUE NEA 40 CONECT N 3 CB 1HN 2HN CONECT CB 4 N CG 1HB 2HB CONECT CG 4 CB SD 1HG 2HG CONECT SD 2 CG C5* CONECT C5* 4 SD C4* 1H5* 2H5* 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* 2HO* 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 1H6 2H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 1H6 1 N6 CONECT 2H6 1 N6 CONECT H2 1 C2 CONECT H8 1 C8 CONECT 2HO* 1 O2* CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HN 1 N CONECT 2HN 1 N 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 1H1 2H1 3H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 N3 C4 H3 CONECT N3 3 C3 1H3 2H3 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 1H1 1 N1 CONECT 2H1 1 N1 CONECT 3H1 1 N1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT 1H3 1 N3 CONECT 2H3 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 C4* O5* N5* CONECT O5* 1 C5* CONECT N5* 3 C5* C51 HN5 CONECT C51 4 N5* C52 1H51 2H51 CONECT C52 4 C51 1H52 2H52 3H52 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 1HN6 2HN6 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 1H51 1 C51 CONECT 2H51 1 C51 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT 3H52 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 H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 END HET NEC 38 HETNAM NEC N-ETHYL-5'-CARBOXAMIDO ADENOSINE FORMUL NEC C12 H16 N6 O4 RESIDUE NED 28 CONECT C1 4 C2 O5 H1 O1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 4 C2 1H2 2H2 3H2 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 1H6 2H6 CONECT N6 4 C6 1HN6 2HN6 3H6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT 1H2 1 N2 CONECT 2H2 1 N2 CONECT 3H2 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT 3H6 1 N6 CONECT HO1 1 O1 END HET NED 28 HETNAM NED 2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSE FORMUL NED C6 H16 N2 O4 2+ RESIDUE NEH 9 CONECT N 2 H CA CONECT CA 4 N 2HA 3HA CB CONECT CB 4 CA 1HB 2HB 3HB CONECT H 1 N CONECT 2HA 1 CA CONECT 3HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 3HB 1 CB END HET NEH 9 HETNAM NEH ETHANAMINE FORMUL NEH C2 H6 N1 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 1HB 2HB 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 1HM 2HM 3HM CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 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 1H1 2H1 CONECT O2 1 C3 CONECT C2 3 O1 N1 C1 CONECT C3 3 N1 O2 C4 CONECT C4 4 C1 C3 1H4 2H4 CONECT C5 4 N1 C6 1H5 2H5 CONECT C6 4 C5 1H6 2H6 3H6 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H4 1 C4 CONECT 2H4 1 C4 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 1H13 2H13 CONECT C16 4 C8 O21 H16 C26 CONECT O21 2 C16 H21 CONECT C26 4 C16 O22 C28 H26 CONECT O22 2 C26 H22 CONECT C28 4 C26 O24 1H28 2H28 CONECT O24 2 C28 H24 CONECT O11 1 C1 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT 1H13 1 N13 CONECT 2H13 1 N13 CONECT H16 1 C16 CONECT H21 1 O21 CONECT H26 1 C26 CONECT H22 1 O22 CONECT 1H28 1 C28 CONECT 2H28 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 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB 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 1HOP CONECT O2P 2 P 2HOP CONECT O3P 1 P CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT 1HOP 1 O1P CONECT 2HOP 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 1H2 CONECT C3 3 C2 C4 1H3 CONECT C4 3 N1 O2 C3 CONECT C5 4 N1 C6 1H5 2H5 CONECT C6 4 C5 1H6 2H6 3H6 CONECT 1H2 1 C2 CONECT 1H3 1 C3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 1H24 2H24 3H24 CONECT O2 1 C1 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HO1 1 O1 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 1HC7 2HC7 CONECT C8 4 C7 S 1HC8 2HC8 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 1HC2 2HC2 CONECT C3 4 N4 C2 C4 C6 CONECT C4 4 C3 O5 1HC4 2HC4 CONECT O5 2 C4 HO5 CONECT C6 4 C3 O7 1HC6 2HC6 CONECT O7 2 C6 HO7 CONECT HO7 1 O7 CONECT HO5 1 O5 CONECT HO1 1 O1 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT HN4 1 N4 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT HXT 1 O1S END HET NES 29 HETNAM NES 2-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)- HETNAM 2 NES ETHANESULFONIC ACID FORMUL NES C6 H15 N1 O6 S1 RESIDUE NET 29 CONECT N1 4 C1 C3 C5 C7 CONECT C1 4 N1 C2 1H1 2H1 CONECT C2 4 C1 1H2 2H2 3H2 CONECT C3 4 N1 C4 1H3 2H3 CONECT C4 4 C3 1H4 2H4 3H4 CONECT C5 4 N1 C6 1H5 2H5 CONECT C6 4 C5 1H6 2H6 3H6 CONECT C7 4 N1 C8 1H7 2H7 CONECT C8 4 C7 1H8 2H8 3H8 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 END HET NET 29 HETNAM NET TETRAETHYLAMMONIUM ION FORMUL NET C8 H20 N1 1+ 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 1H12 2H12 3H12 CONECT O13 1 C6 CONECT C14 4 N11 C15 C16 H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C14 C15 1H16 2H16 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 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 END HET NEV 34 HETNAM NEV NEVIRAPINE FORMUL NEV C15 H14 N4 O1 RESIDUE NEW 24 CONECT O2 2 HO2 C9 CONECT C9 3 O2 C8 C10 CONECT C8 3 C9 CL2 C7 CONECT CL2 1 C8 CONECT C10 3 C9 C11 CL4 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 C4 C2 CONECT C2 3 C3 C1 H2 CONECT C4 3 C3 H4 C5 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 H7 1 C7 CONECT H11 1 C11 CONECT H4 1 C4 CONECT HO1 1 O1 CONECT H2 1 C2 END HET NEW 24 HETNAM NEW 3,3',5,5'-TETRACHLOROBIPHENYL-4,4'-DIOL FORMUL NEW C12 H6 O2 CL4 RESIDUE NEX 100 CONECT C1 4 C6 C16 C17 C2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 O3 C4 H3 CONECT C4 4 C3 C5 1H4 2H4 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 C20 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C35 H15 CONECT C16 4 C1 1H16 2H16 3H16 CONECT C17 4 C1 1H17 2H17 3H17 CONECT C18 4 C5 1H18 2H18 3H18 CONECT C19 4 C9 1H19 2H19 3H19 CONECT C20 4 C13 1H20 2H20 3H20 CONECT O3 2 C3 HO3 CONECT O4 2 C5 HO4 CONECT C21 4 C22 C26 C36 C37 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 O23 H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 O24 C26 C38 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 1H36 2H36 3H36 CONECT C37 4 C21 1H37 2H37 3H37 CONECT C38 4 C25 1H38 2H38 3H38 CONECT C39 4 C29 1H39 2H39 3H39 CONECT C40 4 C33 1H40 2H40 3H40 CONECT O23 2 C23 H1 CONECT O24 2 C25 C26 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H35 1 C35 CONECT H34 1 C34 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 1 C40 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H30 1 C30 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT H28 1 C28 CONECT H27 1 C27 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 1 C38 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H23 1 C23 CONECT H1 1 O23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT H8 1 C8 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT HO4 1 O4 END HET NEX 100 HETSYN NEX (3S,5R,6R,3'S,5'R,6'S)-5',6'-EPOXY-6,7-DIDEHYDRO- 5,6, HETSYN 2 NEX 5',6'-TETRAHYDRO-BETA,BETA-CAROTENE-3,5,3'-TRIOL, 9'- HETSYN 3 NEX CIS-NEOXANTHIN HETNAM NEX (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R, HETNAM 2 NEX 6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT- HETNAM 3 NEX 1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13, HETNAM 4 NEX 15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3- HETNAM 5 NEX DIOL FORMUL NEX C40 H56 O4 RESIDUE NEZ 41 CONECT C14 4 C5 1H14 2H14 C15 CONECT C5 3 C14 C6 C4 CONECT C4 3 C5 N10 C3 CONECT N10 2 C4 C9 CONECT C9 3 N10 N23 N8 CONECT N23 3 C9 1H23 2H23 CONECT N8 3 C9 C7 HN8 CONECT C7 3 N8 C3 O22 CONECT O22 1 C7 CONECT C3 3 C4 C7 C2 CONECT C2 3 C3 H2 C1 CONECT C1 3 C2 N11 C6 CONECT N11 3 C1 H11 C12 CONECT C12 3 N11 H12 N13 CONECT N13 2 C12 C6 CONECT C6 3 C5 C1 N13 CONECT C15 4 C14 1H15 2H15 C16 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 H17 C18 CONECT C18 3 C17 H18 C19 CONECT C19 3 C18 C20 C24 CONECT C24 4 C19 1H24 2H24 3H24 CONECT C20 3 C19 H20 C21 CONECT C21 3 C16 C20 H21 CONECT 1H23 1 N23 CONECT 2H23 1 N23 CONECT H2 1 C2 CONECT H11 1 N11 CONECT H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT HN8 1 N8 END HET NEZ 41 HETNAM NEZ 6-AMINO-4-[2-(4-METHYLPHENYL)ETHYL]-1,7-DIHYDRO-8H- HETNAM 2 NEZ IMIDAZO[4,5-G]QUINAZOLIN-8-ONE FORMUL NEZ C18 H17 N5 O1 RESIDUE NF 69 CONECT 1O1 11C1 CONECT 1C1 31O1 1N2 1C10 CONECT 1N2 31C1 2C1 1C3 CONECT 2C1 41N2 2H11 2H12 2C2 CONECT 1C3 31N2 1O3 1C11 CONECT 1O3 11C3 CONECT 1C11 31C3 1C12 1C4 CONECT 1C12 31C11 1C10 1C13 CONECT 1C10 31C1 1C12 1C9 CONECT 1C9 31C10 1C8 1H9 CONECT 1C8 31C9 1C7 1H8 CONECT 1C7 31C8 1C13 1H7 CONECT 1C13 31C12 1C7 1C6 CONECT 1C6 31C13 1C5 1H6 CONECT 1C5 31C6 1C4 1H5 CONECT 1C4 31C11 1C5 1H4 CONECT 2C2 42C1 2N3 2H21 2H22 CONECT 2N3 42C2 2C4 2H31 2H32 CONECT 2C4 42N3 2C5 2H41 2H42 CONECT 2C5 42C4 2C6 2H51 2H52 CONECT 2C6 42C5 2N7 2H61 2H62 CONECT 2N7 42C6 2C8 2H71 2H72 CONECT 2C8 42N7 2H81 2H82 2C9 CONECT 3O1 13C1 CONECT 3C1 33O1 3N2 3C10 CONECT 3N2 33C1 2C9 3C3 CONECT 2C9 42C8 3N2 2H91 2H92 CONECT 3C3 33N2 3O3 3C11 CONECT 3O3 13C3 CONECT 3C11 33C3 3C12 3C4 CONECT 3C12 33C11 3C10 3C13 CONECT 3C10 33C1 3C12 3C9 CONECT 3C9 33C10 3C8 3H9 CONECT 3C8 33C9 3C7 3H8 CONECT 3C7 33C8 3C13 3H7 CONECT 3C13 33C12 3C7 3C6 CONECT 3C6 33C13 3C5 3H6 CONECT 3C5 33C6 3C4 3H5 CONECT 3C4 33C11 3C5 3H4 CONECT 2H11 12C1 CONECT 2H12 12C1 CONECT 1H9 11C9 CONECT 1H8 11C8 CONECT 1H7 11C7 CONECT 1H6 11C6 CONECT 1H5 11C5 CONECT 1H4 11C4 CONECT 2H21 12C2 CONECT 2H22 12C2 CONECT 2H31 12N3 CONECT 2H32 12N3 CONECT 2H41 12C4 CONECT 2H42 12C4 CONECT 2H51 12C5 CONECT 2H52 12C5 CONECT 2H61 12C6 CONECT 2H62 12C6 CONECT 2H71 12N7 CONECT 2H72 12N7 CONECT 2H81 12C8 CONECT 2H82 12C8 CONECT 2H91 12C9 CONECT 2H92 12C9 CONECT 3H9 13C9 CONECT 3H8 13C8 CONECT 3H7 13C7 CONECT 3H6 13C6 CONECT 3H5 13C5 CONECT 3H4 13C4 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 C5 F4 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 1HM 2HM 3HM CONECT C1* 4 C1 O4* C2* H1* CONECT O4* 2 C1* C4* CONECT C2* 4 C1* C3* O2* H2* CONECT O2* 2 C2* 2HO* CONECT C3* 4 C2* C4* O3* H3* CONECT O3* 2 C3* H3T CONECT C4* 4 O4* C3* C5* H4* CONECT C5* 4 C4* O5* 1H5* 2H5* CONECT O5* 2 C5* P CONECT P 4 O5* O3P O2P O1P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM CONECT H3 1 C3 CONECT H6 1 C6 CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HO* 1 O2* CONECT 2HOP 1 O2P CONECT H3T 1 O3* CONECT 3HOP 1 O3P CONECT H2* 1 C2* CONECT H3* 1 C3* END HET NF2 37 HETNAM NF2 (1S)-1,4-ANHYDRO-1-(2,4-DIFLUORO-5-METHYLPHENYL)-5-O- HETNAM 2 NF2 PHOSPHONO-D-RIBITOL FORMUL NF2 C12 H15 O7 F2 P1 RESIDUE NFA 24 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O NXT CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB 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 1HXT 2HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT 1HXT 1 NXT CONECT 2HXT 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 O4 C2 C1 CONECT C3 3FE H3 O3 CONECT C2 2FE N2 CONECT O3 1 C3 CONECT N2 1 C2 CONECT O1 1 C1 CONECT C1 3FE O1 H1 CONECT O4 2NI 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 N1 O3 FE1 NI1 RESIDUE NFC 12 CONECT NI 1 O4 CONECT FE 4 C3 C2 C1 O4 CONECT C3 3FE H3 O3 CONECT C2 2FE N2 CONECT O3 1 C3 CONECT N2 1 C2 CONECT O1 1 C1 CONECT C1 3FE O1 H1 CONECT O4 3NI 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 N1 O4 FE1 NI1 RESIDUE NFE 10 CONECT NI 1 S4 CONECT FE 4 S4 C1 C2 S3 CONECT C1 2FE O1 CONECT C2 2FE O2 CONECT S3 2FE O3 CONECT S4 2NI 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 O3 FE1 NI1 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 1H3O CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 1H4O CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 2H6 1H6 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 1H3O 1 O3 CONECT H4 1 C4 CONECT 1H4O 1 O4 CONECT H5 1 C5 CONECT 2H6 1 C6 CONECT 1H6 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- HETNAM 2 NFG ALLOPYRANOSIDE FORMUL NFG C12 H13 N2 O9 F1 RESIDUE NFL 29 CONECT F3 1 C15 CONECT C15 4 F3 C9 F1 F2 CONECT F1 1 C15 CONECT F2 1 C15 CONECT C9 3 C15 C14 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 N2 C12 CONECT C12 3 C11 H12 C13 CONECT C13 3 C12 H13 C14 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 H3 C4 CONECT C4 3 C3 H4 C5 CONECT C5 3 N1 C4 H5 CONECT HO8 1 O8 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN2 1 N2 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H10 1 C10 END HET NFL 29 HETSYN NFL 2-[(3-TRIFLUOROMETHYL)PHENYL]AMINO-3-PYRIDINE- HETSYN 2 NFL CARBOXYLIC ACID HETNAM NFL 2-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}NICOTINIC ACID FORMUL NFL C13 H9 N2 O2 F3 RESIDUE NFN 50 CONECT O1 2 C2 C17 CONECT C4 3 C3 H4 C10 CONECT C3 3 C4 C2 H3 CONECT C10 3 C4 C5 C9 CONECT C2 3 O1 C3 C1 CONECT C9 3 C10 C8 C1 CONECT C1 3 C2 C9 C11 CONECT C5 3 C10 H5 C6 CONECT C6 3 C5 H6 C7 CONECT C7 3 C6 H7 C8 CONECT C8 3 C9 C7 H8 CONECT O3 1 C14 CONECT C14 3 O3 C12 N2 CONECT N2 3 C14 C13 C16 CONECT C16 4 N2 C15 H16 C21 CONECT C21 3 C16 O4 O5 CONECT O4 1 C21 CONECT O5 1 C21 CONECT C15 4 C16 S1 C19 C20 CONECT C19 4 C15 1H19 2H19 3H19 CONECT C20 4 C15 1H20 2H20 3H20 CONECT S1 2 C15 C13 CONECT C13 4 N2 S1 C12 H13 CONECT C12 4 C14 C13 N1 H12 CONECT N1 3 C12 HN1 C11 CONECT C11 3 C1 N1 O2 CONECT O2 1 C11 CONECT C17 4 O1 1H17 2H17 C18 CONECT C18 4 C17 1H18 2H18 3H18 CONECT HN1 1 N1 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 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 H12 1 C12 CONECT H13 1 C13 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT H16 1 C16 END HET NFN 50 HETNAM NFN 6-[[(2-ETHOXY-1-NAPHTHALENYL)CARBONYL]AMINO]-3,3- HETNAM 2 NFN DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2- HETNAM 3 NFN CARBOXYLATE FORMUL NFN C21 H21 N2 O5 S1 RESIDUE NFO 11 CONECT NI 1 O4 CONECT FE 4 C2 C3 C1 O4 CONECT C3 3FE O3 H3 CONECT C2 2FE N2 CONECT O3 1 C3 CONECT N2 1 C2 CONECT O1 1 C1 CONECT C1 3FE O1 H1 CONECT O4 2NI FE CONECT H3 1 C3 CONECT H1 1 C1 END HET NFO 11 HETNAM NFO NI-FE OXIDIZED ACTIVE CENTER FORMUL NFO C3 H2 N1 O3 FE1 NI1 RESIDUE NFP 29 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 N H3 CONECT N 3 C3 1HN 2HN CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C1' 1H5 2H5 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 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 1FE CONECT FE 4NI C2 C3 C1 CONECT C3 3FE O3 H3 CONECT C2 2FE N2 CONECT O3 1 C3 CONECT N2 1 C2 CONECT O1 1 C1 CONECT C1 3FE 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 N1 O2 FE1 NI1 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 3FE1 FE2 FE4 CONECT S2 2NI1 FE1 CONECT S3 3NI1 FE3 FE4 CONECT S4 3FE2 FE3 FE4 CONECT S5 3NI1 FE2 FE3 END HET NFS 10 HETNAM NFS FE(4)-NI(1)-S(5) CLUSTER FORMUL NFS FE4 NI1 S5 RESIDUE NFZ 20 CONECT O4 1 C6 CONECT C6 3 O4 N4 N3 CONECT N4 3 C6 1HN4 2HN4 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 1HN4 1 N4 CONECT 2HN4 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 O1 OP1 OP2 OP3 CONECT OP1 2 P1 HP1 CONECT OP2 2 P1 HP2 CONECT OP3 1 P1 CONECT C1 4 O5 C2 O1 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 O4 C5 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 1H6 2H6 CONECT C7 3 C8 O7 N2 CONECT C8 4 C7 1H8 2H8 3H8 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 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO6 1 O6 CONECT H1 1 C1 CONECT HP1 1 OP1 CONECT HP2 1 OP2 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 O5 O1 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 1H6 2H6 CONECT C7 3 C8 N O7 CONECT C8 4 C7 1H8 2H8 3H8 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 3HOS CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HN 1 N CONECT 3HOS 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 O5 H1 O1 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 1H6 2H6 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 1H8 2H8 3H8 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT HN2 1 N2 CONECT HO1 1 O1 CONECT HO4 1 O4 CONECT HO3 1 O3 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 N1A C5A 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 N1A N2A CONECT N2A 3 C2A 1H2A 2H2A 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* C4* O3* H3* CONECT O3* 2 C3* HO3 CONECT C4* 4 O4* C3* C5* H4* CONECT C5* 4 C4* O5* 1H5 2H5 CONECT O5* 2 C5* PA CONECT PA 4 O5* O3 O2A O1A CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O3 2 PA PB CONECT PB 4 O3 RO5* O1B O2B CONECT O1B 1 PB CONECT O2B 2 PB HO2B CONECT RO5* 2 PB RC5* CONECT RC5* 4RO5* RC4* 1H5* 2H5* CONECT RC4* 4RC5* RO4* RC3* HC4* CONECT RC3* 4RC4* RO3* RC2* HC3* CONECT RO3* 2RC3* HO3* CONECT RC2* 4RC3* RO2* RC1* HC2* CONECT RO2* 2RC2* HO2* CONECT RO4* 2RC4* RC1* CONECT RC1* 4RC2* RO4* N1 HC1* CONECT N1 3RC1* 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 1HN7 2HN7 CONECT O7 1 C7 CONECT H8A 1 C8A CONECT 1H2A 1 N2A CONECT 2H2A 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 1H5 1 C5* CONECT 2H5 1 C5* CONECT HO1A 1 O1A CONECT HO2B 1 O2B CONECT 1H5* 1RC5* CONECT 2H5* 1RC5* CONECT HC4* 1RC4* CONECT HC3* 1RC3* CONECT HO3* 1RO3* CONECT HC2* 1RC2* CONECT HO2* 1RO2* CONECT HC1* 1RC1* CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 CONECT 1HN7 1 N7 CONECT 2HN7 1 N7 END HET NGD 73 HETSYN NGD NICOTINAMIDE GUANINE DINUCLEOTIDE HETNAM NGD 3-(AMINOCARBONYL)-1-[(2R,3R,4S,5R)-5-({[(S)-{[(S)-{ HETNAM 2 NGD [(2R,3S,4R,5R)-5-(2-AMINO-6-OXO-1,6-DIHYDRO-9H-PURIN- HETNAM 3 NGD 9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHOXY} HETNAM 4 NGD (HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]OXY} HETNAM 5 NGD METHYL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]PYRIDINIUM FORMUL NGD C21 H28 N7 O15 P2 1+ RESIDUE NGH 41 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O1 C4 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 1H7 2H7 3H7 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 1H9 2H9 CONECT C10 4 N C11 1H10 2H10 CONECT C11 3 C10 O5 N1 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 1H13 2H13 3H13 CONECT C14 4 C12 1H14 2H14 3H14 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT HN1 1 N1 CONECT HO4 1 O4 END HET NGH 41 HETNAM NGH N-ISOBUTYL-N-[4-METHOXYPHENYLSULFONYL]GLYCYL HETNAM 2 NGH HYDROXAMIC ACID FORMUL NGH C13 H20 N2 O5 S1 RESIDUE NGK 34 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 N C3 H2 CONECT C3 4 C2 O3 C4 H3 CONECT C4 4 C3 O4 C5 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 1H6C 2H6C CONECT C7 3 O7 C8 N CONECT C8 4 C7 1H8C 2H8C 3H8C 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 HA 1 O1 CONECT H2 1 C2 CONECT H 1 N CONECT H3 1 C3 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 3H8C 1 C8 CONECT HB 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H2S 1 O2S CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT H6 1 O6 END HET NGK 34 HETNAM NGK 2-(ACETYLAMINO)-2-DEOXY-4-O-SULFO-ALPHA-D- HETNAM 2 NGK GALACTOPYRANOSE FORMUL NGK C8 H15 N1 O9 S1 RESIDUE NGL 34 CONECT C1 4 C2 O5 O1 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 1H6 2H6 CONECT C7 3 C8 N O7 CONECT C8 4 C7 1H8 2H8 3H8 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 3HOS CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT HN 1 N CONECT 3HOS 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 1H8 2H8 CONECT C9 4 C8 C10 O9 C13 CONECT C10 4 C9 C14 C20 H10 CONECT C11 3 C20 C21 H11 CONECT C12 3 C16 C21 O12 CONECT C13 4 C9 1H13 2H13 3H13 CONECT C14 3 C10 O10 O14 CONECT C15 4 O10 1H15 2H15 3H15 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 1H22 2H22 3H22 CONECT C23 4 N1 1H23 2H23 3H23 CONECT C24 4 N1 1H24 2H24 3H24 CONECT C25 4 C5* 1H25 2H25 3H25 CONECT C26 4 O4* 1H26 2H26 3H26 CONECT C27 4 O3* 1H27 2H27 3H27 CONECT C28 4 C3* 1H28 2H28 3H28 CONECT C29 4 O2* 1H29 2H29 3H29 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 1H8 1 C8 CONECT 2H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 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 NGO 28 CONECT C1 4 C2 O1 O5 HC1 CONECT C2 4 C1 N2 C3 HC2 CONECT C3 4 C2 O3 C4 HC3 CONECT C4 4 C3 O4 C5 HC4 CONECT C5 4 C4 O5 C6 HC5 CONECT C6 4 C5 O6 1HC6 2HC6 CONECT C7 3 N2 O1 C8 CONECT C8 4 C7 1HC8 2HC8 3HC8 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 HO3 1 O3 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT HC5 1 C5 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT HO6 1 O6 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 3HC8 1 C8 CONECT HN 1 N2 END HET NGO 28 HETSYN NGO N-ACETYLGLUCOSAMINE-OXAZOLINIUM ION INTERMEDIATE HETNAM NGO 2-METHYL-4,5-DIHYDRO-(1,2-DIDEOXY-ALPHA-D- HETNAM 2 NGO GLUCOPYRANOSO)[2,1-D]-1,3-OXAZOLE FORMUL NGO C8 H14 N1 O5 1+ RESIDUE NGP 106 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 1H8 2H8 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 1H13 2H13 3H13 CONECT C14 3 C10 O10 O14 CONECT C15 4 O10 1H15 2H15 3H15 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 1H22 2H22 3H22 CONECT C23 4 N1 1H23 2H23 3H23 CONECT C24 4 N1 1H24 2H24 3H24 CONECT C25 4 C5* 1H25 2H25 3H25 CONECT C26 4 O4* 1H26 2H26 3H26 CONECT C27 4 O3* 1H27 2H27 3H27 CONECT C28 4 C3* 1H28 2H28 3H28 CONECT C29 4 O2* 1H29 2H29 3H29 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 1H8 1 C8 CONECT 2H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 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 CONECT HN1 1 N1 END HET NGP 106 HETNAM NGP NOGALAMYCIN (PROTONATED FORM) FORMUL NGP H50 C39 N1 O16 1+ RESIDUE NGS 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 1H6 2H6 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 1HH3 2HH3 3HH3 CONECT S 4 O6 O7 O8 O9 CONECT O7 1 S CONECT O8 1 S CONECT O9 1 S CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HN 1 N CONECT 1HH3 1 CH3 CONECT 2HH3 1 CH3 CONECT 3HH3 1 CH3 END HET NGS 33 HETNAM NGS N-ACETYL-D-GLUCOSAMINE-6-SULFATE GROUP FORMUL NGS C8 H14 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 1HC6 2HC6 CONECT C7 3 C8 N2 S1 CONECT C8 4 C7 1HC8 2HC8 3HC8 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 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 3HC8 1 C8 CONECT HC1 1 C1 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 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT HO6 1 O6 END HET NGT 27 HETNAM NGT 3AR,5R,6S,7R,7AR-5-HYDROXYMETHYL-2-METHYL-5,6,7,7A- HETNAM 2 NGT TETRAHYDRO-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 1H8 2H8 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 1H13 2H13 3H13 CONECT C14 3 C10 O10 O14 CONECT C15 4 O10 1H15 2H15 3H15 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* 1H25 2H25 3H25 CONECT C26 4 O4* 1H26 2H26 3H26 CONECT C27 4 O3* 1H27 2H27 3H27 CONECT C28 4 C3* 1H28 2H28 3H28 CONECT C29 4 O2* 1H29 2H29 3H29 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 1H22 2H22 3H22 CONECT C23 4 N1 O23 1H23 2H23 CONECT C24 4 N1 1H24 2H24 3H24 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 1H8 1 C8 CONECT 2H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 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 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 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 C10 O16 CONECT O16 2 C14 C15 CONECT C15 4 O16 1H15 2H15 3H15 CONECT C10 3 C14 C19 C9 CONECT C9 3 C10 C13 C8 CONECT C13 4 C9 1H13 2H13 3H13 CONECT C8 4 C9 1H8 2H8 C7 CONECT C19 3 C10 C11 C20 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 C12 C17 CONECT C17 3 C18 C6 C5 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 C21 O18 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 H19 1 O19 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H11 1 C11 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H21 1 O21 END HET NGV 42 HETSYN NGV NOGALAVIKETONE HETNAM NGV METHYL 5,7-DIHYDROXY-2-METHYL-4,6,11-TRIOXO-3,4,6,11- HETNAM 2 NGV TETRAHYDROTETRACENE-1-CARBOXYLATE FORMUL NGV C21 H14 O7 RESIDUE NGZ 30 CONECT C1 4 C2 O5 H1 O1 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 1H6 2H6 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 1H8 2H8 3H8 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT HN2 1 N2 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT HB 1 O4 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 H37 C23 CONECT C23 3 O4 C20 C25 CONECT C20 3 C23 H35 C17 CONECT C17 3 C20 H34 C29 CONECT C29 3 C17 C14 C8 CONECT C14 3 C29 H33 C25 CONECT C25 3 C23 C14 H36 CONECT C8 4 C29 H6 H7 C7 CONECT C7 4 C8 H4 H5 C3 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 H9 C12 CONECT C12 3 C24 C2 C11 CONECT C2 3 C12 N1 C15 CONECT N1 3 C2 H13 H14 CONECT C15 3 C2 H8 C18 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 H32 C13 C19 CONECT C13 4 C22 H24 H25 C28 CONECT C28 4 C13 H26 H27 C16 CONECT C16 4 C28 H28 H29 C19 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- HETNAM 2 NH1 CYCLOPENTYL-4-HYDROXY-6-[2-(4-HYDROXY-PHENYL)-ETHYL]- HETNAM 3 NH1 5,6-DIHYDRO-PYRAN-2-ONE FORMUL NH1 C29 H37 N1 O4 S1 RESIDUE NH2 3 CONECT N 21HN 2HN CONECT 1HN 1 N CONECT 2HN 1 N END HET NH2 3 HETNAM NH2 AMINO GROUP FORMUL NH2 H2 N1 RESIDUE NH3 4 CONECT N 31HN 2HN 3HN CONECT 1HN 1 N CONECT 2HN 1 N CONECT 3HN 1 N END HET NH3 4 HETNAM NH3 AMMONIA FORMUL NH3 H3 N1 RESIDUE NH4 5 CONECT N 41HN 2HN 3HN 4HN CONECT 1HN 1 N CONECT 2HN 1 N CONECT 3HN 1 N CONECT 4HN 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 1H16 2H16 3H16 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 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H19 1 C19 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] HETNAM 2 NHB SULFONYL}AMINO)BENZAMIDE FORMUL NHB C17 H15 N3 O4 S2 RESIDUE NHD 70 CONECT AP 4AO1 AO2 AO5* O3 CONECT AO1 1AP CONECT AO2 2AP 2HOA CONECT AO5* 2AP AC5* CONECT AC5* 4AO5* AC4* AH51 AH52 CONECT AC4* 4AC5* AO4* AC3* AH4* CONECT AO4* 2AC4* AC1* CONECT AC3* 4AC4* AO3* AC2* AH3* CONECT AO3* 2AC3* AHO3 CONECT AC2* 4AC3* AO2* AC1* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC1* 4AO4* AC2* AN9 AH1* CONECT AN9 3AC1* AC8 AC4 CONECT AC8 3AN9 AN7 AH8 CONECT AN7 2AC8 AC5 CONECT AC5 3AN7 AC6 AC4 CONECT AC6 3AC5 AO6 AN1 CONECT AO6 2AC6 AH6 CONECT AN1 2AC6 AC2 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN9 AC5 AN3 CONECT O3 2AP NP CONECT NP 4 O3 NO1 NO2 NO5* CONECT NO1 1NP CONECT NO2 1NP CONECT NO5* 2NP NC5* CONECT NC5* 4NO5* NC4* NH51 NH52 CONECT NC4* 4NC5* NO4* NC3* NH4* CONECT NO4* 2NC4* NC1* CONECT NC3* 4NC4* NO3* NC2* NH3* CONECT NO3* 2NC3* NHO3 CONECT NC2* 4NC3* NO2* NC1* NH2* CONECT NO2* 2NC2* NHO2 CONECT NC1* 4NO4* NC2* NN1 NH1* CONECT NN1 3NC1* NC2 NC6 CONECT NC2 3NN1 NC3 NH2 CONECT NC3 3NC2 NC7 NC4 CONECT NC7 3NC3 NO7 NN7 CONECT NO7 1NC7 CONECT NN7 3NC7 NH71 NH72 CONECT NC4 3NC3 NC5 NH4 CONECT NC5 3NC4 NC6 NH5 CONECT NC6 3NN1 NC5 NH6 CONECT 2HOA 1AO2 CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT AH4* 1AC4* CONECT AH3* 1AC3* CONECT AHO3 1AO3* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH1* 1AC1* CONECT AH8 1AC8 CONECT AH6 1AO6 CONECT AH2 1AC2 CONECT NH51 1NC5* CONECT NH52 1NC5* CONECT NH4* 1NC4* CONECT NH3* 1NC3* CONECT NHO3 1NO3* CONECT NH2* 1NC2* CONECT NHO2 1NO2* CONECT NH1* 1NC1* CONECT NH2 1NC2 CONECT NH71 1NN7 CONECT NH72 1NN7 CONECT NH4 1NC4 CONECT NH5 1NC5 CONECT NH6 1NC6 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' 1H3' 2H3' CONECT C2' 4 C3' C1' 1H2' 2H2' CONECT C1' 4 C2' C6' N 1HC' CONECT C6' 4 C1' C5' 1H6' 2H6' CONECT N 3 C1' C1 HN CONECT C1 4 N C2 1HC1 2HC1 CONECT C2 4 C1 S 1HC2 2HC2 CONECT S 4 C2 O1 O2 O3 CONECT O1 1 S CONECT O2 1 S CONECT O3 2 S 3HO CONECT C5' 4 C6' C4' 1H5' 2H5' CONECT C4' 4 C3' C5' 1H4' 2H4' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 1H4' 1 C4' CONECT 2H4' 1 C4' CONECT 1HC' 1 C1' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT HN 1 N CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 3HO 1 O3 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 NHM 128 CONECT N6A 3 C6A 1HN6 2HN6 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 1HEM 2HEM 3HEM CONECT CAM 4 CBM C9M 1HAM 2HAM CONECT CBM 4 CAM CCM 1HBM 2HBM CONECT CCM 4 CBM CDM 1HCM 2HCM CONECT CDM 4 CEM CCM 1HDM 2HDM CONECT C9M 4 CAM C8M 1H9M 2H9M CONECT C8M 4 C9M C7M 1H8M 2H8M CONECT C7M 4 C8M C6M 1H7M 2H7M CONECT C6M 4 C7M C5M 1H6M 2H6M CONECT C2M 4 C3M C1M 1H2M 2H2M CONECT C3M 4 C2M C4M 1H3M 2H3M CONECT C4M 4 C3M C5M 1H4M 2H4M CONECT C5M 4 C6M C4M 1H5M 2H5M CONECT C1M 3 C2M O1M CP CONECT O1M 1 C1M CONECT CP 4 C1M S1 1HP 2HP CONECT P3X 4 O7A O8A O9A O3X CONECT O7A 2 P3X AHO7 CONECT O8A 2 P3X AHO8 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 1H6 2H6 CONECT C7 4 C6 N8 1H7 2H7 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 O9 C10 CONECT O9 1 C9 CONECT C13 4 C11 1H13 2H13 3H13 CONECT C11 4 C13 C14 C12 C10 CONECT C14 4 C11 1H14 2H14 3H14 CONECT C12 4 C11 O6A 1H12 2H12 CONECT P1A 4 O2A O1A O3A O5X CONECT O2A 1 P1A CONECT O1A 2 P1A AHO1 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 XHO2 CONECT C3X 4 O3X C4X C2X H3X CONECT C5X 4 O5X C4X 1H5X 2H5X CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A AHO5 CONECT O6A 2 C12 P2A CONECT C10 4 C9 C11 O10 H10 CONECT O10 2 C10 HOA CONECT C3 4 N4 C2 1H3 2H3 CONECT C2 4 S1 C3 1H2 2H2 CONECT H2A 1 C2A CONECT 1HN6 1 N6A CONECT 2HN6 1 N6A CONECT H8A 1 C8A CONECT 1HEM 1 CEM CONECT 2HEM 1 CEM CONECT 3HEM 1 CEM CONECT 1HAM 1 CAM CONECT 2HAM 1 CAM CONECT 1HBM 1 CBM CONECT 2HBM 1 CBM CONECT 1HCM 1 CCM CONECT 2HCM 1 CCM CONECT 1HDM 1 CDM CONECT 2HDM 1 CDM CONECT 1H9M 1 C9M CONECT 2H9M 1 C9M CONECT 1H8M 1 C8M CONECT 2H8M 1 C8M CONECT 1H7M 1 C7M CONECT 2H7M 1 C7M CONECT 1H6M 1 C6M CONECT 2H6M 1 C6M CONECT 1H2M 1 C2M CONECT 2H2M 1 C2M CONECT 1H3M 1 C3M CONECT 2H3M 1 C3M CONECT 1H4M 1 C4M CONECT 2H4M 1 C4M CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 1HP 1 CP CONECT 2HP 1 CP CONECT AHO7 1 O7A CONECT AHO8 1 O8A CONECT HN4 1 N4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT HN8 1 N8 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT AHO1 1 O1A CONECT H4X 1 C4X CONECT H1X 1 C1X CONECT H2X 1 C2X CONECT XHO2 1 O2X CONECT H3X 1 C3X CONECT 1H5X 1 C5X CONECT 2H5X 1 C5X CONECT AHO5 1 O5A CONECT H10 1 C10 CONECT HOA 1 O10 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 END HET NHM 128 HETNAM NHM S-(2-OXO)PENTADECYLCOA FORMUL NHM C36 H64 N7 O17 P3 S1 RESIDUE NHO 89 CONECT PA 4 OPP O1A O2A O5' CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' 1H5' 2H5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3 CONECT C2' 4 C3' C1' O2' 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 1H6A 2H6A 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 O5* O1N O2N CONECT O1N 2 PN H1N CONECT O2N 1 PN CONECT O5* 2 PN C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* C1* O2* H2* CONECT O2* 2 C2* H5 CONECT C1* 4 O4* C2* N1N H1* CONECT N1N 3 C1* C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N N7N O7N CONECT O7N 1 C7N CONECT N7N 3 C7N 1H7N 2H7N 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 1H3R 2H3R CONECT C2R 4 C3R N1R C1R H2R CONECT N1R 3 C2R 1H1R 2H1R CONECT C1R 3 C2R O1R OR CONECT O1R 2 C1R H1R CONECT OR 1 C1R CONECT 1H7N 1 N7N CONECT 2H7N 1 N7N CONECT H2N 1 C2N CONECT H6N 1 C6N CONECT H5N 1 C5N CONECT H5R 1 C5R CONECT H1 1 O5R CONECT 1H3R 1 C3R CONECT 2H3R 1 C3R CONECT H2R 1 C2R CONECT 1H1R 1 N1R CONECT 2H1R 1 N1R CONECT H1R 1 O1R CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H1N 1 O1N CONECT H1A 1 O1A CONECT 1H5' 1 C5' CONECT 2H5' 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 1H6A 1 N6A CONECT 2H6A 1 N6A CONECT H2A 1 C2A CONECT H3* 1 C3* CONECT H4 1 O3* CONECT H2* 1 C2* CONECT H5 1 O2* END HET NHO 89 HETNAM NHO NICOTINAMIDE-ADENINE-DINUCLEOTIDE-5-HYDROXY-4- HETNAM 2 NHO OXONORVALINE FORMUL NHO C26 H35 N8 O18 P2 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 1HN1 2HN1 CONECT S1 2 C2 C7 CONECT C7 4 S1 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 P1 1H10 2H10 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 H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 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 NHR 57 CONECT N1 2 C2 C8A CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 1HNA 2HNA CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C4A CONECT O4 2 C4 OH4 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 1H9 2H9 CONECT C10 4 C9 CA1 C14 1H10 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 1H16 CONECT C11 3 C16 C17 C12 CONECT C17 3 C11 O17 N CONECT O17 1 C17 CONECT C12 3 C11 C13 1H12 CONECT C13 3 C12 C14 1H13 CONECT C14 3 C10 C13 C15 CONECT C15 3 C16 C14 1H15 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 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD 1HOE CONECT OT 2 C HOT CONECT OA2 2 CA1 1HOA CONECT 1HNA 1 NA2 CONECT 2HNA 1 NA2 CONECT OH4 1 O4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 1HOA 1 OA2 CONECT 1H15 1 C15 CONECT 1H16 1 C16 CONECT 1H13 1 C13 CONECT 1H12 1 C12 CONECT HN 1 N CONECT HOT 1 OT CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HOE 1 OE2 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- HETNAM 2 NHR ETHYL]-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 1HN2 2HN2 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 1H9 2H9 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 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD 2HOE 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 1HN2 1 NA2 CONECT 2HN2 1 NA2 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 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 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 2HOE 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 1HN2 2HN2 CONECT N1 3 C O1 HN1 CONECT O1 2 N1 HO1 CONECT 1HN2 1 N2 CONECT 2HN2 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 CONECT NI 0 END HET NI 1 HETNAM NI NICKEL (II) ION FORMUL NI NI1 2+ RESIDUE NI1 4 CONECT NI 1 O1 CONECT O1 3NI 1HO1 2HO1 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 END HET NI1 4 HETNAM NI1 NICKEL ION, 1 WATER COORDINATED FORMUL NI1 H2 O1 NI1 2+ RESIDUE NI2 7 CONECT NI 2 O1 O2 CONECT O1 3NI 1HO1 2HO1 CONECT O2 3NI 3HO1 4HO1 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 CONECT 3HO1 1 O2 CONECT 4HO1 1 O2 END HET NI2 7 HETNAM NI2 NICKEL (II) ION, 2 WATERS COORDINATED FORMUL NI2 H4 O2 NI1 2+ RESIDUE NI3 10 CONECT NI 3 O1 O2 O3 CONECT O1 3NI 1HO1 2HO1 CONECT O2 3NI 1HO2 2HO2 CONECT O3 3NI 1HO3 2HO3 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 CONECT 1HO2 1 O2 CONECT 2HO2 1 O2 CONECT 1HO3 1 O3 CONECT 2HO3 1 O3 END HET NI3 10 HETNAM NI3 NICKEL (II) ION, 3 WATERS COORDINATED FORMUL NI3 H6 O3 NI1 2+ 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' 1H5' 2H5' 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 1HN6 2HN6 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 1H5' 1 C5' CONECT 2H5' 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 1HN6 1 N6 CONECT 2HN6 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, HETNAM 2 NIA 4-DIHYDROXYTETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN HETNAM 3 NIA PHOSPHATE 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 N6 C4 H3 CONECT O7 2 C2 HO7 CONECT C4 4 C3 C5 1H4 2H4 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 H2 1 C2 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO7 1 O7 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 H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H9 1 C9 END HET NID 18 HETNAM NID 4-NITRO-INDEN-1-ONE FORMUL NID C9 H5 N1 O3 RESIDUE NIK 16 CONECT NI 5 O1 O2 O3 O4 O5 CONECT O1 3NI 1H1 2H1 CONECT O2 3NI 1H2 2H2 CONECT O3 3NI 1H3 2H3 CONECT O4 3NI 1H4 2H4 CONECT O5 3NI 1H5 2H5 CONECT 1H1 1 O1 CONECT 2H1 1 O1 CONECT 1H2 1 O2 CONECT 2H2 1 O2 CONECT 1H3 1 O3 CONECT 2H3 1 O3 CONECT 1H4 1 O4 CONECT 2H4 1 O4 CONECT 1H5 1 O5 CONECT 2H5 1 O5 END HET NIK 16 HETNAM NIK PENTAAQUANICKEL FORMUL NIK H10 O5 NI1 2+ RESIDUE NIM 33 CONECT O4 1 N2 CONECT N2 3 O4 C5 O3 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 HN1 S1 CONECT S1 4 N1 O1 O2 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C1 4 S1 1H1 2H1 3H1 CONECT C6 3 C5 H6 C7 CONECT C7 3 C2 C6 O5 CONECT O5 2 C7 C8 CONECT C8 3 O5 C9 C13 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 HN1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 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 1H7 2H7 CONECT C8 3 C7 O8 N9 CONECT O8 1 C8 CONECT N9 3 C8 C10 HN9 CONECT C10 4 N9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT HN9 1 N9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 END HET NIP 39 HETNAM NIP 4-HYDROXY-5-IODO-3-NITROPHENYLACETYL-EPSILON- HETNAM 2 NIP AMINOCAPROIC ACID ANION FORMUL NIP C14 H16 N2 O6 I1 1- RESIDUE NIR 32 CONECT N1 31H1N 2H1N C6 CONECT C4 3 C5 H4 N9 CONECT C5 3 C4 C6 C4N CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT C8 3 H8 N9 C5N CONECT N9 3 C4 C8 C1* CONECT C1* 4 N9 H1* C2* O4* CONECT C2* 4 C1* O2* H2* C3* CONECT O2* 2 C2* HB CONECT C3* 4 C2* O3* H3* C4* CONECT C4N 3 C5 C5N H4N CONECT O3* 2 C3* HA CONECT C4* 4 C3* O4* H4* C5* CONECT C5N 3 C8 C4N H5N CONECT O4* 2 C1* C4* CONECT C5* 4 C4* 1H5* 2H5* 3H5* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3H5* 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 H4 1 C4 CONECT H8 1 C8 CONECT H4N 1 C4N CONECT 1H1N 1 N1 CONECT 2H1N 1 N1 CONECT H5N 1 C5N END HET NIR 32 HETNAM NIR 3-(AMINOCARBONYL)-1-[(3R,4S,5R)-3,4-DIHYDROXY-5- HETNAM 2 NIR METHYLTETRAHYDRO-2-FURANYL]PYRIDINIUM FORMUL NIR C11 H15 N2 O4 1+ RESIDUE NIS 13 CONECT C1 41H1 2H1 3H1 C2 CONECT C2 4 C1 H2 N3 C4 CONECT C4 4 C2 1H4 2H4 3H4 CONECT N3 3 C2 O6 O5 CONECT O6 1 N3 CONECT O5 1 N3 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 END HET NIS 13 HETNAM NIS 2-NITROPROPANE FORMUL NIS C3 H7 N1 O2 RESIDUE NIT 16 CONECT N1 3 C1 1HN1 2HN1 CONECT C1 3 N1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N4 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 1HN1 1 N1 CONECT 2HN1 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 1HG2 2HG2 CONECT CG3 4 CG2 1HG3 2HG3 3HG3 CONECT CD1 4 CA4 CD2 1HD1 2HD1 CONECT CD2 4 CD1 CD3 1HD2 2HD2 CONECT CD3 4 CD2 CD4 1HD3 2HD3 CONECT CD4 4 CD3 CD5 1HD4 2HD4 CONECT CD5 4 CA5 CD4 1HD5 2HD5 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 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 1HG3 1 CG3 CONECT 2HG3 1 CG3 CONECT 3HG3 1 CG3 CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 1HD3 1 CD3 CONECT 2HD3 1 CD3 CONECT 1HD4 1 CD4 CONECT 2HD4 1 CD4 CONECT 1HD5 1 CD5 CONECT 2HD5 1 CD5 END HET NIU 44 HETNAM NIU 6,7,8,9-TETRAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL) HETNAM 2 NIU CYCLOHEPTA[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 C6 O1 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 1H12 2H12 3H12 CONECT C13 4 N4 C14 C15 H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C13 C14 1H15 2H15 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 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 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 1HE1 1HE2 CONECT C2E 4 C1E 2HE1 2HE2 2HE3 CONECT C1L 3 C3 O1L O2L CONECT O1L 1 C1L CONECT O2L 2 C1L 1H2L 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 1HE1 1 C1E CONECT 1HE2 1 C1E CONECT 2HE1 1 C2E CONECT 2HE2 1 C2E CONECT 2HE3 1 C2E CONECT 1H2L 1 O2L END HET NIX 29 HETNAM NIX NALIDIXIC ACID FORMUL NIX C12 H12 N2 O3 RESIDUE NIY 26 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 1HB 2HB 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 HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 NLA 24 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 1H3 CONECT C4 3 C3 C5 1H4 CONECT C5 3 C4 C6 1H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 1H7 CONECT C8 3 C7 C9 1H8 CONECT C9 3 C8 C10 1H9 CONECT C10 3 C1 C9 1H10 CONECT C11 4 C2 C12 1H11 2H11 CONECT C12 3 C11 O1 O2 CONECT O1 1 C12 CONECT O2 2 C12 H CONECT H 1 O2 CONECT 1H3 1 C3 CONECT 1H4 1 C4 CONECT 1H5 1 C5 CONECT 1H7 1 C7 CONECT 1H8 1 C8 CONECT 1H9 1 C9 CONECT 1H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 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 1H8C 2H8C 3H8C 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 1H6C 2H6C CONECT O6 2 C6 H6 CONECT O5 2 C1 C5 CONECT C12 4 O12 C10 H12 C13 CONECT O12 2 C12 HD CONECT C13 4 C12 O13 H13 C14 CONECT O13 2 C13 HC CONECT C14 4 C13 O40 H14 C15 CONECT C15 4 C14 O15 H15 C16 CONECT C16 4 C15 O16 1H16 2H16 CONECT C10 4 O4 C12 H10 O15 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 H3 1 C3 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 3H8C 1 C8 CONECT HB 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H10 1 C10 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT H6 1 O6 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H16 1 O16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H40 1 O40 CONECT H12 1 C12 CONECT HC 1 O13 CONECT HD 1 O12 END HET NLC 51 HETNAM NLC 2-(ACETYLAMINO)-2-DEOXY-4-O-BETA-D-GALACTOPYRANOSYL- HETNAM 2 NLC ALPHA-D-GLUCOPYRANOSE FORMUL NLC C14 H25 N1 O11 RESIDUE NLE 22 CONECT N 3 CA 1HN 2HN 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 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG CE 1HD 2HD CONECT CE 4 CD 1HE 2HE 3HE CONECT 1HN 1 N CONECT 2HN 1 N CONECT HXT 1 OXT CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 3HE 1 CE END HET NLE 22 HETNAM NLE NORLEUCINE FORMUL NLE C6 H13 N1 O2 RESIDUE NLG 24 CONECT CA 4 C CB HA N2 CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT CB 4 CA CG 1HBC 2HBC CONECT CG 4 CB CD 1HGC 2HGC 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 1H8C 2H8C 3H8C CONECT O7 1 C7 CONECT N2 3 CA C7 H2 CONECT H2 1 N2 CONECT HA 1 CA CONECT 1HBC 1 CB CONECT 2HBC 1 CB CONECT 1HGC 1 CG CONECT 2HGC 1 CG CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT HXT 1 OXT CONECT HE2 1 OE2 CONECT 3H8C 1 C8 END HET NLG 24 HETNAM NLG N-ACETYL-L-GLUTAMATE FORMUL NLG C7 H11 N1 O5 RESIDUE NLN 23 CONECT N 3 CA 1HN 2HN CONECT CA 4 N C CB HA CONECT C 3 CA O NH2 CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG CE 1HD 2HD CONECT CE 4 CD 1HE 2HE 3HE CONECT NH2 3 C 1HH2 2HH2 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 3HE 1 CE CONECT 1HH2 1 NH2 CONECT 2HH2 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 31HN 2HN CA CONECT CA 4 N HA C CB CONECT C 3 CA O OH CONECT O 1 C CONECT CB 4 CA 1HB 2HB CG CONECT CG 4 CB 1HG 2HG CD CONECT CD 4 CG 1HD 2HD CE CONECT CE 4 CD 1HE 2HE 3HE CONECT OH 2 C C1 CONECT C1 4 OH H11 H12 H13 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 3HE 1 CE END HET NLO 25 HETNAM NLO O-METHYL-L-NORLEUCINE FORMUL NLO C7 H15 N1 O2 RESIDUE NLP 24 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB P HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG CE 1HD 2HD CONECT CE 4 CD 1HE 2HE 3HE CONECT P 4 CA O1 O2 O3 CONECT O1 1 P CONECT O2 2 P HO2 CONECT O3 2 P HO3 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 3HE 1 CE CONECT HO2 1 O2 CONECT HO3 1 O3 END HET NLP 24 HETNAM NLP [(1R)-1-AMINOPENTYL]PHOSPHONIC ACID FORMUL NLP C5 H14 N1 O3 P1 RESIDUE NLQ 25 CONECT O 2 HO C CONECT C 3 O OXT CA CONECT OXT 1 C CONECT CA 4 C HA N CB CONECT N 3 CA HN C6 CONECT C6 3 N O4 C7 CONECT O4 1 C6 CONECT C7 4 C6 1H7 2H7 3H7 CONECT CB 4 CA 1HB 2HB CG CONECT CG 4 CB 1HG 2HG CD CONECT CD 3 CG OE1 NE2 CONECT NE2 3 CD 1HE2 2HE2 CONECT OE1 1 CD CONECT HO 1 O CONECT HA 1 CA CONECT HN 1 N CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HE2 1 NE2 CONECT 2HE2 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 CA HN C1 CONECT C1 3 N OL C2 CONECT OL 1 C1 CONECT C2 4 C1 1H2 2H2 C3 CONECT C3 4 C2 1H3 2H3 C4 CONECT C4 4 C3 1H4 2H4 C5 CONECT C5 4 C4 1H5 2H5 C6 CONECT C6 4 C5 1H6 2H6 C7 CONECT C7 4 C6 1H7 2H7 C8 CONECT C8 4 C7 1H8 2H8 C9 CONECT C9 4 C8 1H9 2H9 C10 CONECT C10 4 C9 1H10 2H10 C11 CONECT C11 4 C10 1H11 2H11 C12 CONECT C12 4 C11 1H12 2H12 3H12 CONECT CA 4 N C HA CB CONECT CB 4 CA 1HB 2HB CG CONECT CG 3 CB CD1 CD2 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 HO 1 O CONECT HA 1 CA CONECT HN 1 N CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HOH 1 OH CONECT HE2 1 CE2 CONECT HD2 1 CD2 END HET NLT 59 HETSYN NLT (S)-N-(DODECANOYL)-2-AMINO-3-(4-HYDROXYPHENYL)- HETSYN 2 NLT PROPANOIC ACID, N-LAURYL-L-TYROSINE, N-LAUROYL-L- HETSYN 3 NLT TYROSINE HETNAM NLT N-DODECANOYL-L-TYROSINE FORMUL NLT C21 H33 N1 O4 RESIDUE NLX 49 CONECT O1 2 C3 1HO1 CONECT O2 2 C4 C5 CONECT O3 1 C6 CONECT O4 2 C14 1HO4 CONECT N1 4 C9 C16 C17 C20 CONECT C1 3 C2 C11 1H1 CONECT C2 3 C1 C3 1H2 CONECT C3 3 O1 C2 C4 CONECT C4 3 O2 C3 C12 CONECT C5 4 O2 C6 C13 1H5 CONECT C6 3 O3 C5 C7 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C14 1H8 2H8 CONECT C9 4 N1 C10 C14 1H9 CONECT C10 4 C9 C11 1H10 2H10 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 1H15 2H15 CONECT C16 4 N1 C15 1H16 2H16 CONECT C17 4 N1 C18 1H17 2H17 CONECT C18 3 C17 C19 1H18 CONECT C19 3 C18 1H19 2H19 CONECT C20 4 N1 1H20 2H20 3H20 CONECT 1H1 1 C1 CONECT 1H2 1 C2 CONECT 1HO1 1 O1 CONECT 1H5 1 C5 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1HO4 1 O4 CONECT 1H9 1 C9 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H10 1 C10 CONECT 2H10 1 C10 END HET NLX 49 HETSYN NLX N-METHYLNALOXONIUM HETNAM NLX (5A,17R)-4,5-EPOXY-3,14-DIHYDROXY-17-METHYL-6-OXO-17- HETNAM 2 NLX (2-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 1H08 2H08 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 1H23 2H23 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 1H32 2H32 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 1H41 2H41 CONECT C51 3 C11 O52 N53 CONECT O52 1 C51 CONECT N53 3 C51 C54 H53 CONECT C54 4 N53 1H54 2H54 3H54 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT 1H08 1 C08 CONECT 2H08 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 1H23 1 C23 CONECT 2H23 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 1H32 1 C32 CONECT 2H32 1 C32 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT H53 1 N53 CONECT 1H54 1 C54 CONECT 2H54 1 C54 CONECT 3H54 1 C54 END HET NM1 82 HETSYN NM1 AHA047 HETNAM NM1 3-(7-BENZYL-4,5-DIHYDROXY-1,1-DIOXO-3,6-BIS- HETNAM 2 NM1 PHENOXYMETHYL-1L6-[1,2,7]THIADIAZEPAN-2-YLMETHYL)-N- HETNAM 3 NM1 METHYL-BENZAMIDE FORMUL NM1 C34 H37 N3 O7 S1 RESIDUE NMA 41 CONECT C4 3 C4A C5 C3 CONECT C4A 4 C4 N 1H4A 2H4A CONECT P 4 O1P O2P O3P O4P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O4P 2 P C5A CONECT C5A 4 O4P C5 1H5A 2H5A 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 1H2A 2H2A 3H2A 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 1H9 2H9 3H9 CONECT C10 4 C8 1H10 2H10 3H10 CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT H6 1 C6 CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT HO3 1 O3 CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT HN 1 N CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT HO8 1 O8 END HET NMA 41 HETSYN NMA N-PYRIDOXYL-2-METHYLALANINE-5-PHOSPHATE HETNAM NMA N-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4- HETNAM 2 NMA YLMETHYL]-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 1H08 2H08 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 1H23 2H23 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 1H32 2H32 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 1H41 2H41 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT 1H08 1 C08 CONECT 2H08 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 1H23 1 C23 CONECT 2H23 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 1H32 1 C32 CONECT 2H32 1 C32 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT 1H41 1 C41 CONECT 2H41 1 C41 END HET NMB 75 HETNAM NMB 2,7-DIBENZYL-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-[1,2,7] HETNAM 2 NMB THIADIAZEPANE-4,5-DIOL FORMUL NMB C32 H34 N2 O6 S1 RESIDUE NMC 20 CONECT N 3 CN CA H CONECT CA 4 N C 1HA 2HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CN 4 N CX1 1HCN 2HCN CONECT CX1 4 CN CX2 CX3 HCX1 CONECT CX2 4 CX1 CX3 1HC2 2HC2 CONECT CX3 4 CX1 CX2 1HC3 2HC3 CONECT OXT 2 C HXT CONECT H 1 N CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1HCN 1 CN CONECT 2HCN 1 CN CONECT HCX1 1 CX1 CONECT 1HC2 1 CX2 CONECT 2HC2 1 CX2 CONECT 1HC3 1 CX3 CONECT 2HC3 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* 1H5* 2H5* 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 1H11 2H11 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 1H2M 2H2M 3H2M 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 1H1M 2H1M 3H1M CONECT O5* 2 C5* *HO5 CONECT 1H1M 1 C1M CONECT 2H1M 1 C1M CONECT 3H1M 1 C1M CONECT 1H2M 1 C2M CONECT 2H2M 1 C2M CONECT 3H2M 1 C2M CONECT *HN2 1 N2* CONECT *HO3 1 O3* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT *HO5 1 O5* CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H1B 1 C1B CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H8A 1 C8A CONECT H2A 1 C2A CONECT H6A 1 N6A 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 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 1HN 2HN CONECT C 4 N 1H 2H 3H CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1H 1 C CONECT 2H 1 C CONECT 3H 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 1HD 2HD CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ 1HH1 2HH1 CONECT NH2 2 CZ HH2 CONECT O1 2 CG HO1 CONECT O2 1 CG CONECT 1HH1 1 NH1 CONECT 2HH1 1 NH1 CONECT HH2 1 NH2 CONECT HNE 1 NE CONECT 1HD 1 CD CONECT 2HD 1 CD 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 1HC7 2HC7 3HC7 CONECT C6 4 C7 C5 1HC6 2HC6 CONECT C5 4 C6 C4 1HC5 2HC5 CONECT C4 4 C5 C3 1HC4 2HC4 CONECT C3 4 C4 C2 1HC3 2HC3 CONECT C2 4 C3 C1 N HC2 CONECT C1 4 C2 1HC1 2HC1 3HC1 CONECT N 3 C2 C HN* CONECT C 3 N O HC* CONECT O 1 C CONECT HC* 1 C CONECT HN* 1 N CONECT HC2 1 C2 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 3HC1 1 C1 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 3HC7 1 C7 END HET NMH 27 HETNAM NMH (R)-N-(1-METHYL-HEXYL)-FORMAMIDE FORMUL NMH C8 H17 N1 O1 RESIDUE NMN 38 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O5R CONECT O1P 2 P OH1P CONECT O2P 2 P OH2P CONECT O5R 2 P C5R CONECT C5R 4 O5R C4R 1H5R 2H5R CONECT C4R 4 C5R O4R C3R CH4R CONECT O4R 2 C4R C1R CONECT C3R 4 C4R O3R C2R CH3R CONECT O3R 2 C3R OH3R CONECT C2R 4 C3R O2R C1R CH2R CONECT O2R 2 C2R OH2R CONECT C1R 4 O4R C2R N1 CH1R 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 1HN7 2HN7 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 N1 C5 HC6 CONECT 1HN7 1 N7 CONECT 2HN7 1 N7 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC2 1 C2 CONECT CH1R 1 C1R CONECT CH2R 1 C2R CONECT OH2R 1 O2R CONECT CH3R 1 C3R CONECT OH3R 1 O3R CONECT CH4R 1 C4R CONECT 1H5R 1 C5R CONECT 2H5R 1 C5R CONECT OH1P 1 O1P CONECT OH2P 1 O2P 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 1H26 2H26 CONECT C25 4 C26 C24 1H25 2H25 CONECT C24 4 C25 N23 1H24 2H24 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 1H22 2H22 3H22 CONECT N18 3 C19 C16 H18 CONECT C16 3 N18 O17 C15 CONECT O17 1 C16 CONECT C15 4 C16 N14 1H15 2H15 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 1H3 2H3 CONECT N1 2 C2 H1 CONECT C8 4 C5 C9 C13 H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C8 C12 1H13 2H13 CONECT H1 1 N1 CONECT 1H3 1 N3 CONECT 2H3 1 N3 CONECT H4 1 N4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H14 1 N14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H18 1 N18 CONECT H19 1 C19 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT H23 1 N23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H27 1 S27 END HET NMP 59 HETNAM NMP 2-[2-(2-CYCLOHEXYL-2-GUANIDINO-ACETYLAMINO)- HETNAM 2 NMP ACETYLAMINO]-N-(3-MERCAPTO-PROPYL)-PROPIONAMIDE FORMUL NMP C17 H32 N6 O3 S1 RESIDUE NMQ 39 CONECT BE 4 F1 F2 F3 OB3 CONECT F1 1BE CONECT F2 1BE CONECT F3 1BE CONECT PB 4 OB1 OB2 OB3 OA3 CONECT OB1 1 PB CONECT OB2 2 PB 2HOB CONECT OB3 2BE PB CONECT OA3 2 PB PA CONECT PA 4 OA3 OA1 OA2 OE2 CONECT OA1 2 PA 2HOA CONECT OA2 1 PA CONECT OE2 2 PA CA1 CONECT NA3 3 CA2 C1 CA3 CONECT CA2 4 NA3 CA1 1HA2 2HA2 CONECT CA1 4 OE2 CA2 1HA1 2HA1 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 1HA3 2HA3 3HA3 CONECT 2HOB 1 OB2 CONECT 2HOA 1 OA1 CONECT 1HA1 1 CA1 CONECT 2HA1 1 CA1 CONECT 1HA2 1 CA2 CONECT 2HA2 1 CA2 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT 3HA3 1 CA3 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 END HET NMQ 39 HETNAM NMQ N-METHYL O-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM HETNAM 2 NMQ TRIFLUORIDE FORMUL NMQ C9 H13 N2 O9 BE1 F3 P2 RESIDUE NMS 47 CONECT P 4 O5* O3P O2P O1P CONECT O2P 2 P 2HOP CONECT O1P 1 P CONECT O5* 2 P C5* CONECT N1 3 C1* C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 1H5M 2H5M 3H5M CONECT C2* 4 O6' C3* C1* H2* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* O4* 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 O6' 2 C2* C7' CONECT C7' 4 O6' C8' 1H7' 2H7' CONECT C8' 3 C7' N9' O8' CONECT O8' 1 C8' CONECT N9' 3 C8' C10 H9' CONECT C10 4 N9' 1H10 2H10 3H10 CONECT O3P 2 P 3HOP CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT H9' 1 N9' CONECT 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT H1* 1 C1* CONECT H6 1 C6 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT HN3 1 N3 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 O5* O3P O1P O2P CONECT O3P 2 P 3HOP CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT N1 3 C1* C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 1H5M 2H5M 3H5M CONECT C2* 4 O6' C3* C1* H2* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* O4* 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 O6' 2 C2* C7' CONECT C7' 4 O6' N8' O7' H7' CONECT N8' 3 C7' C9' H8' CONECT C9' 4 N8' 1H9' 2H9' 3H9' CONECT O7' 2 C7' H1 CONECT O1P 1 P CONECT 1H9' 1 C9' CONECT 2H9' 1 C9' CONECT 3H9' 1 C9' CONECT H8' 1 N8' CONECT H7' 1 C7' CONECT H1 1 O7' CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT H1* 1 C1* CONECT H6 1 C6 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT HN3 1 N3 CONECT 2HOP 1 O2P END HET NMT 46 HETNAM NMT 1-(O2-(METHYLCARBAMOYL)-O5-HYDROXYPHOSPHINYL-BETA-D- HETNAM 2 NMT RIBOFURANOSYL)THYMINE FORMUL NMT C12 H20 N3 O10 P1 RESIDUE NMU 11 CONECT C1 3 N3 O2 N4 CONECT O2 1 C1 CONECT N3 3 C1 1HN3 2HN3 CONECT N4 3 C1 HN4 C5 CONECT C5 4 N4 1H5 2H5 3H5 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT HN4 1 N4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 END HET NMU 11 HETNAM NMU N-METHYLUREA FORMUL NMU C2 H6 N2 O1 RESIDUE NMX 88 CONECT AN1 2AC2 AC6 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN3 AC5 AN9 CONECT AC5 3AC4 AC6 AN7 CONECT AC6 3AN1 AC5 AN6 CONECT AN6 3AC6 AH61 AH62 CONECT AN7 2AC5 AC8 CONECT AC8 3AN7 AN9 AH8 CONECT AN9 3AC4 AC8 AC1* CONECT AC1* 4AN9 AC2* AO4* AH1* CONECT AC2* 4AC1* AC3* AO2* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC3* 4AC2* AC4* AO3* AH3* CONECT AO3* 2AC3* AP3* CONECT AP3* 4AO3* AO7 AO8 AO9 CONECT AO7 1AP3* CONECT AO8 2AP3* 8HOA CONECT AO9 2AP3* 9HOA CONECT AC4* 4AC3* AC5* AO4* AH4* CONECT AO4* 2AC1* AC4* CONECT AC5* 4AC4* AO5* AH51 AH52 CONECT AO5* 2AC5* AP1 CONECT AP1 4AO5* AO1 AO2 AO3 CONECT AO1 1AP1 CONECT AO2 2AP1 2HOA CONECT AO3 2AP1 AP2 CONECT AP2 4AO3 AO4 AO5 AO6 CONECT AO4 1AP2 CONECT AO5 2AP2 5HOA CONECT AO6 2AP2 PC12 CONECT PC11 4PC10 PC12 PC13 PC14 CONECT PC12 4AO6 PC11 1H12 2H12 CONECT PC13 4PC11 1H13 2H13 3H13 CONECT PC14 4PC11 1H14 2H14 3H14 CONECT PC10 4PC11 PC9 PO10 H10 CONECT PO10 2PC10 HO1 CONECT PC9 3PC10 PO9 PN8 CONECT PO9 1PC9 CONECT PN8 3PC9 PC7 HN8 CONECT PC7 4PN8 PC6 1H7 2H7 CONECT PC6 4PC7 PC5 1H6 2H6 CONECT PC5 3PC6 PN4 PO5 CONECT PO5 1PC5 CONECT PN4 3PC5 PC3 HN4 CONECT PC3 4PN4 PC2 1H3 2H3 CONECT PC2 4PC3 IC1 1H2 2H2 CONECT IC1 4PC2 IN1 1HI1 2HI1 CONECT IN1 3IC1 IO1 IO2 CONECT IO1 1IN1 CONECT IO2 1IN1 CONECT AH2 1AC2 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH8 1AC8 CONECT AH1* 1AC1* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH3* 1AC3* CONECT 8HOA 1AO8 CONECT 9HOA 1AO9 CONECT AH4* 1AC4* CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT 2HOA 1AO2 CONECT 5HOA 1AO5 CONECT 1H12 1PC12 CONECT 2H12 1PC12 CONECT 1H13 1PC13 CONECT 2H13 1PC13 CONECT 3H13 1PC13 CONECT 1H14 1PC14 CONECT 2H14 1PC14 CONECT 3H14 1PC14 CONECT H10 1PC10 CONECT HO1 1PO10 CONECT HN8 1PN8 CONECT 1H7 1PC7 CONECT 2H7 1PC7 CONECT 1H6 1PC6 CONECT 2H6 1PC6 CONECT HN4 1PN4 CONECT 1H3 1PC3 CONECT 2H3 1PC3 CONECT 1H2 1PC2 CONECT 2H2 1PC2 CONECT 1HI1 1IC1 CONECT 2HI1 1IC1 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 1HN2 2HN2 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 1H6 2H6 CONECT C7 4 N7 C12 C8 H7 CONECT N7 3 C7 1H7 2H7 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 1H9 2H9 CONECT C8 4 C7 C9 1H8 2H8 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 1H17 2H17 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 1H23 2H23 CONECT N6 3 C6 1HN6 2HN6 CONECT O14 2 C14 1HO4 CONECT O20 2 C20 2HO2 CONECT O21 2 C21 1HO2 CONECT O17 2 C17 H17 CONECT O12 2 C12 2HO1 CONECT N19 3 C23 1H19 2H19 CONECT N23 3 C19 1HN3 2HN3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H7 1 C7 CONECT 1H7 1 N7 CONECT 2H7 1 N7 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT 1H9 1 N9 CONECT 2H9 1 N9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT 1HO4 1 O14 CONECT 2HO2 1 O20 CONECT 1HO2 1 O21 CONECT H17 1 O17 CONECT 2HO1 1 O12 CONECT 1H19 1 N19 CONECT 2H19 1 N19 CONECT 1HN3 1 N23 CONECT 2HN3 1 N23 END HET NMY 88 HETSYN NMY MYCIFRADIN; NEOMAS; PIMAVECORT; VONAMYCIN HETNAM NMY NEOMYCIN FORMUL NMY C23 H46 N6 O13 RESIDUE NNH 24 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 1HB 2HB CONECT CG 4 CB ND 1HG 2HG 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 HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 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 H4 1 C4 CONECT H5 1 C5 CONECT H2 1 C2 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 NNS 20 CONECT C 4 C7 1H1 2H1 3H1 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 1H1 1 C CONECT 2H1 1 C CONECT 3H1 1 C CONECT H1 1 N CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 O CONECT H5 1 C5 CONECT H6 1 C6 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 1HA 2HA CONECT C1 3 O1 C2 C1A 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 1HA 1 CA CONECT 2HA 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* 1H6* 2H6* CONECT O6* 2 C6* HO6* CONECT C5* 4 C4* C1* 1H5* 2H5* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 HC2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT HC2 1 C2 CONECT HC8 1 C8 CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT HC1* 1 C1* CONECT HO2* 1 O2* CONECT HC2* 1 C2* CONECT HC3* 1 C3* CONECT HO3* 1 O3* CONECT HC4* 1 C4* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT HO6* 1 O6* END HET NOC 34 HETSYN NOC NEPLANOCIN HETNAM NOC 3-(6-AMINO-PURIN-9-YL)-5-HYDROXYMETHYL-CYCLOPENTANE-1, HETNAM 2 NOC 2-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 C5 O4 CONECT O4 2 C4 C21 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 C7 O6 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 C9 O8 CONECT O8 2 C8 HO8 CONECT C9 3 C8 C10 C16 CONECT C10 4 C9 C11 O10 H10 CONECT O10 2 C10 C1* CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C15 O12 C13 CONECT O12 2 C12 2HO1 CONECT C13 3 C12 C14 O13 CONECT O13 1 C13 CONECT C14 4 C13 O14 1H14 2H14 CONECT O14 2 C14 4HO1 CONECT C15 4 C12 C16 1H15 2H15 CONECT C16 3 C9 C15 C17 CONECT C17 3 C16 C18 O17 CONECT O17 2 C17 7HO1 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 C20 O19 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT C21 4 O4 1H21 2H21 3H21 CONECT C1* 4 O10 C2* O5* H1* CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C3* 4 C2* C4* N3* H3* CONECT C4* 4 C3* C5* O4* H4* CONECT O4* 2 C4* *HO4 CONECT C5* 4 C4* C6* O5* H5* CONECT O5* 2 C1* C5* CONECT C6* 4 C5* 1H6* 2H6* 3H6* CONECT N3* 3 C3* HN3* C53 CONECT O16 2 H16 C63 CONECT C63 4 O16 C53 1H63 2H63 CONECT C53 4 N3* C63 1H53 2H53 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 2HO1 1 O12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 4HO1 1 O14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 7HO1 1 O17 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT *HO4 1 O4* CONECT H5* 1 C5* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT 3H6* 1 C6* CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 1H63 1 C63 CONECT 2H63 1 C63 CONECT HN3* 1 N3* CONECT H16 1 O16 END HET NOD 75 HETNAM NOD N-ETHYLHYDROXY-DOXORUBICIN FORMUL NOD C29 H33 N1 O12 RESIDUE NOE 9 CONECT C1 4 C2 N 1HC1 2HC1 CONECT C2 4 C1 1HC2 2HC2 3HC2 CONECT N 2 C1 O1 CONECT O1 1 N CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 3HC2 1 C2 END HET NOE 9 HETNAM NOE NITROSOETHANE FORMUL NOE C2 H5 N1 O1 RESIDUE NOG 51 CONECT C1 4 C2 C10 1HC1 2HC1 CONECT C2 4 C1 C3 1HC2 2HC2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 1HC6 2HC6 CONECT C7 4 C6 C8 1HC7 2HC7 CONECT C8 4 C7 C9 C14 HC8 CONECT C9 4 C8 C10 C11 HC9 CONECT C10 4 C1 C5 C9 CH10 CONECT C11 4 C9 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 CH14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C13 C16 C20 O17 CONECT C18 4 C13 C19 1H18 2H18 CONECT C19 4 C18 1H19 2H19 3H19 CONECT C20 2 C17 C21 CONECT C21 2 C20 CH21 CONECT O3 1 C3 CONECT O17 2 C17 OH17 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT HC4 1 C4 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT CH10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT CH14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT CH21 1 C21 CONECT OH17 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 1H1 2H1 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 N5 H5 CONECT N5 3 C1 C5 HN5 CONECT C6 4 C5 O6 1H6 2H6 CONECT O6 2 C6 HO6 CONECT 1H1 1 C1 CONECT 2H1 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO6 1 O6 END HET NOJ 24 HETNAM NOJ 1-DEOXYNOJIRIMYCIN FORMUL NOJ C6 H13 N1 O4 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 1H12 2H12 3H12 CONECT C15 4 C14 C16 1H15 2H15 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 HC11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT HC13 1 C13 CONECT HC14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 END HET NOM 34 HETSYN NOM NANAOMYCIN D HETNAM NOM 7-HYDROXY-5-METHYL-3,3A,5,11B-TETRAHYDRO-1,4-DIOXA- HETNAM 2 NOM CYCLOPENTA[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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 1H9 2H9 3H9 CONECT O1 1 C1 CONECT O2 2 C1 CM CONECT CM 4 O2 1HM 2HM 3HM CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM END HET NON 32 HETNAM NON METHYL NONANOATE (ESTER) FORMUL NON C10 H20 O2 RESIDUE NOP 27 CONECT N1 3 C2 C6 O1 CONECT O1 1 N1 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 1H2A 2H2A 3H2A 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 1H5A 2H5A CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT HO3 1 O3 CONECT H4A 1 C4A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT H6 1 C6 CONECT 2HOP 1 O2P CONECT 3HOP 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 C6 H2 C3 CONECT C3 3 C2 O1 C4 CONECT C4 3 C3 H4 C5 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 C20 1H11 2H11 N10 CONECT N10 3 C11 HN10 C18 CONECT C18 3 N10 O19 C12 CONECT O19 1 C18 CONECT C12 4 C18 H12 C16 C13 CONECT C16 4 C12 1H16 2H16 C17 CONECT C17 4 C16 1H17 2H17 C15 CONECT C15 4 C17 1H15 2H15 C14 CONECT C14 4 C15 1H14 2H14 C13 CONECT C13 4 C12 C14 H13 C30 CONECT C30 4 C13 1H30 2H30 S8 CONECT S8 4 C7 C30 O9 O41 CONECT O9 1 S8 CONECT O41 1 S8 CONECT C44 4 O1 1H44 2H44 3H44 CONECT C20 4 C11 N21 1H20 2H20 CONECT N21 3 C20 1H21 2H21 CONECT 1H21 1 N21 CONECT 2H21 1 N21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT HN10 1 N10 CONECT H12 1 C12 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H13 1 C13 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT H6 1 C6 CONECT H2 1 C2 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT H4 1 C4 CONECT H5 1 C5 END HET NOQ 50 HETNAM NOQ (1R,2R)-N-(2-AMINOETHYL)-2-{[(4-METHOXYPHENYL) HETNAM 2 NOQ SULFONYL]METHYL}CYCLOHEXANECARBOXAMIDE FORMUL NOQ C17 H26 N2 O4 S1 RESIDUE NOR 42 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CH CB HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG CE1 1HD1 2HD1 CONECT CD2 4 CG CE2 1HD2 2HD2 CONECT CE1 4 CD1 CZ 1HE1 2HE1 CONECT CE2 4 CD2 CZ 1HE2 2HE2 CONECT CZ 4 CE1 CE2 1HZ 2HZ CONECT CH 4 CA C OH 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 1HM1 2HM1 3HM1 CONECT CM2 4 CM 1HM2 2HM2 3HM2 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 CG CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 1HE1 1 CE1 CONECT 2HE1 1 CE1 CONECT 1HE2 1 CE2 CONECT 2HE2 1 CE2 CONECT 1HZ 1 CZ CONECT 2HZ 1 CZ CONECT HC 1 CH CONECT HH 1 OH CONECT HM 1 CM CONECT 1HM1 1 CM1 CONECT 2HM1 1 CM1 CONECT 3HM1 1 CM1 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 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* 1H5* 2H5* 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 1H5* 1 C5* CONECT 2H5* 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 1H1 2H1 3H1 CONECT O1 2 C1 C27 CONECT N1 3 C12 1HN1 2HN1 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 C30 O6 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 1H23 2H23 3H23 CONECT C26 4 C31 1H26 2H26 3H26 CONECT O8 2 C30 C3 CONECT C3 3 O8 C4 C11 CONECT C4 3 C3 C5 C2 CONECT C2 4 C4 1H2 2H2 3H2 CONECT C5 3 C4 C9 O10 CONECT C9 3 C5 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C3 C10 H11 CONECT O10 2 C5 C6 CONECT C6 3 O10 C7 O11 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 C14 O2 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 C18 O3 CONECT O3 2 C17 HO3 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 4 C16 C21 1H20 2H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C24 C25 CONECT C24 4 C22 1H24 2H24 3H24 CONECT C25 4 C22 1H25 2H25 3H25 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HO6 1 O6 CONECT H30 1 C30 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT H11 1 C11 CONECT H10 1 C10 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 1H20 1 C20 CONECT 2H20 1 C20 CONECT H21 1 C21 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 N1 C5 1H6 2H6 CONECT O7 1 N1 CONECT C8 4 N1 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 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 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 3 C21 O23 O24 CONECT O23 2 C22 HO3 CONECT O24 1 C22 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN6 1 N16 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 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 H4 C4 CONECT C4 4 O4 C5 HA C3 CONECT C3 4 C4 C2 H3 O3 CONECT O3 2 C3 HB CONECT C2 4 C3 N O2 2H1 CONECT N 3 C2 C7 H CONECT C7 4 N C5 1H7C 2H7C CONECT C5 4 C4 C7 C6 H5 CONECT C6 4 C5 1H6C 2H6C O6 CONECT O2 2 C2 2H2 CONECT O6 2 C6 3H6C 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 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 3H6C 1 O6 CONECT 2H1 1 C2 CONECT 2H2 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' C5' O4' CONECT O4' 2 C4' 'HO4 CONECT C5' 3 C4' C6' N5' 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 1H1 2H1 CONECT C2 3 C1 N3 O2 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT HN3 1 N3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 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 1HNZ 2HNZ CONECT CA 4 NZ CB 1HA 2HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB NE 1HG 2HG CONECT NE 3 CG CD HNE CONECT CD 3 NE CE1 CE2 CONECT CE1 3 CD CR1 HE1 CONECT CE2 3 CD CR2 NO2 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 1HM 2HM 3HM CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM CONECT HR1 1 CR1 CONECT HE1 1 CE1 CONECT HNE 1 NE CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1HNZ 1 NZ CONECT 2HNZ 1 NZ CONECT HR2 1 CR2 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 1HNZ 2HNZ CONECT CA 4 NZ CB 1HA 2HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB NE 1HG 2HG CONECT NE 3 CG CD HNE CONECT CD 3 NE CE1 CE2 CONECT CE1 3 CD CR1 HE1 CONECT CE2 3 CD CR2 NO2 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 1HNZ 1 NZ CONECT 2HNZ 1 NZ CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT HNE 1 NE CONECT HE1 1 CE1 CONECT HR1 1 CR1 CONECT HZ 1 CZ CONECT HR2 1 CR2 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 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* 1H5* 2H5* C4* CONECT C4* 4 C5* H4* O4* C3* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* H1* N1 C2* CONECT N1 3 C1* C5 C2 CONECT C5 3 N1 H5 C4 CONECT C2 3 N1 H2 C3 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* 1H2* 2H2* C3* CONECT C3* 4 C4* C2* H3* O3* CONECT O3* 2 C3* H3T CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H5 1 C5 CONECT H2 1 C2 CONECT H4 1 C4 CONECT 1H2* 1 C2* CONECT 2H2* 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'- HETNAM 2 NP3 PHOSPHATE 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 1H8C 2H8C CONECT C9 3 C8 C10 O5 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 O10 C15 1H16 2H16 CONECT O1 1 C1 CONECT O3 2 C3 H3 CONECT O4 2 C5 HA CONECT CL1 1 C6 CONECT O5 1 C9 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H4 1 C4 CONECT H3 1 O3 CONECT HA 1 O4 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 END HET NP4 39 HETNAM NP4 (5Z)-12-CHLORO-13,15-DIHYDROXY-4,7,8,9-TETRAHYDRO-2- HETNAM 2 NP4 BENZOXACYCLOTRIDECINE-1,10(3H,11H)-DIONE FORMUL NP4 C16 H17 O5 CL1 RESIDUE NP5 39 CONECT C1 3 O1 O10 C2 CONECT O10 2 C1 C16 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 O3 C4 CONECT C4 3 C3 H4 C5 CONECT C5 3 C4 O4 C6 CONECT C6 3 C5 CL1 C7 CONECT C7 3 C2 C6 C8 CONECT C8 4 C7 1H8C 2H8C C9 CONECT C9 3 C8 O5 C10 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 O10 C15 1H16 2H16 CONECT O1 1 C1 CONECT O3 2 C3 H3 CONECT O4 2 C5 HA CONECT CL1 1 C6 CONECT O5 1 C9 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H4 1 C4 CONECT H3 1 O3 CONECT HA 1 O4 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 END HET NP5 39 HETNAM NP5 (5E)-12-CHLORO-13,15-DIHYDROXY-4,7,8,9-TETRAHYDRO-2- HETNAM 2 NP5 BENZOXACYCLOTRIDECINE-1,10(3H,11H)-DIONE FORMUL NP5 C16 H17 O5 CL1 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 1H7 2H7 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 1H7 1 C7 CONECT 2H7 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 1HO1 CONECT OB2 2 B 1HO2 CONECT CP1 3 B CP2 CP6 CONECT CP2 3 CP1 CP3 1HC2 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 1HC4 CONECT CP5 3 CP4 CP6 1HC5 CONECT CP6 3 CP1 CP5 1HC6 CONECT 1HO1 1 OB1 CONECT 1HO2 1 OB2 CONECT 1HC2 1 CP2 CONECT 1HC6 1 CP6 CONECT 1HC5 1 CP5 CONECT 1HC4 1 CP4 END HET NPB 18 HETNAM NPB 3-NITROPHENYLBORONIC ACID FORMUL NPB C6 H6 N1 O4 B1 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 1H7 2H7 CONECT C8 3 C7 O8 N9 CONECT O8 1 C8 CONECT N9 3 C8 C10 HN9 CONECT C10 4 N9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT HN9 1 N9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 END HET NPC 39 HETNAM NPC 4-HYDROXY-3-NITROPHENYLACETYL-EPSILON-AMINOCAPROIC HETNAM 2 NPC ACID ANION FORMUL NPC C14 H17 N2 O6 1- RESIDUE NPD 29 CONECT CN 4 CA 1HCN 2HCN 3HCN CONECT CA 4 CN CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 1HD1 CONECT CE1 3 CD1 CZ1 1HE1 CONECT CZ1 3 CE1 CE2 1HZ1 CONECT CE2 3 CZ1 CZ2 CD2 CONECT CZ2 3 CE2 CH2 1HZ2 CONECT CH2 3 CZ2 CZ3 1HH2 CONECT CZ3 3 CH2 CE3 1HZ3 CONECT CE3 3 CZ3 CD2 1HE3 CONECT CD2 3 CG CE2 CE3 CONECT C 3 CA O HC CONECT O 1 C CONECT HC 1 C CONECT 1HH2 1 CH2 CONECT 1HE3 1 CE3 CONECT 1HZ3 1 CZ3 CONECT 1HZ2 1 CZ2 CONECT 1HZ1 1 CZ1 CONECT 1HE1 1 CE1 CONECT 1HD1 1 CD1 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HA 1 CA CONECT 1HCN 1 CN CONECT 2HCN 1 CN CONECT 3HCN 1 CN END HET NPD 29 HETNAM NPD 2-METHYL-3-NAPHTHALEN-1-YL-PROPIONALDEHYDE FORMUL NPD C14 H14 O1 RESIDUE NPE 33 CONECT C1 3 C2 C6 N1 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 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 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' 2HO' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' 3HO' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' 4HO' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' 1H6' 2H6' 3H6' 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 2HO' 1 O2' CONECT 3HO' 1 O3' CONECT 4HO' 1 O4' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 3H6' 1 C6' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 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 1H5 2H5 CONECT C4 4 C5 C3 1H4 2H4 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 CD2 CD1 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 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H12 1 O12 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HE1 1 CE1 CONECT HD1 1 CD1 END HET NPG 31 HETNAM NPG N-SUCCINYL PHENYLGLYCINE FORMUL NPG C12 H13 N1 O5 RESIDUE NPH 41 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA SG 1HB 2HB CONECT SG 2 CB CD CONECT CD 4 SG CE 1HD 2HD CONECT CE 3 CD OZ NZ CONECT OZ 1 CE CONECT NZ 3 CE C6 HNZ 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 H2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT HNZ 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 H2 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 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C1 3 C2 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 HOC CONECT N2 3 C2 1HN2 2HN2 CONECT C7 3 C6 O71 O72 CONECT O71 1 C7 CONECT O72 2 C7 HO CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HOC 1 O12 CONECT 1HN2 1 N2 CONECT 2HN2 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 O5A O1A C2A H1A CONECT C2A 4 C1A O2A C3A H2A CONECT C3A 4 C2A O3A C4A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A 1H6A 2H6A 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 O5B C6B H5B CONECT C6B 4 C5B O6B 1H6B 2H6B 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 HO6A 1 O6A CONECT 1H6A 1 C6A CONECT 2H6A 1 C6A CONECT H5A 1 C5A CONECT H1A 1 C1A 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 H3C 1 C3C CONECT H2C 1 C2C CONECT H6C 1 C6C CONECT H5C 1 C5C CONECT H5B 1 C5B CONECT 1H6B 1 C6B CONECT 2H6B 1 C6B CONECT HO6B 1 O6B CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT H4A 1 C4A CONECT HO4A 1 O4A END HET NPJ 57 HETSYN NPJ P-NITROPHENYL MALTOSIDE HETNAM NPJ 4-NITROPHENYL 4-O-ALPHA-D-GLUCOPYRANOSYL-ALPHA-D- HETNAM 2 NPJ GALACTOPYRANOSIDE FORMUL NPJ C18 H25 N1 O13 RESIDUE NPL 33 CONECT N1 3 C1 C2 C6 CONECT C1 4 N1 1H1 2H1 3H1 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 1H2 2H2 3H2 CONECT C3 3 C2 C4 O3 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 C4A CONECT C4A 4 C4 N4 1H4 2H4 CONECT N4 3 C4A 1HN4 2HN4 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 O4P 1H5 2H5 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT C6 3 N1 C5 H6 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2A CONECT 2H2 1 C2A CONECT 3H2 1 C2A CONECT HO3 1 O3 CONECT 1H4 1 C4A CONECT 2H4 1 C4A CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT 1H5 1 C5A CONECT 2H5 1 C5A CONECT 2HOP 1 O2P CONECT 3HOP 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 C1G C1F CONECT N13 2 C1Q C1T CONECT N14 2 C1Y C1U 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 C1L C1H CONECT C1H 3 C1G C1I H1H CONECT C1I 3 C1H C1J H1I CONECT C1J 3 C1I C1M C1K CONECT C1K 3 C1J C1L H1K CONECT C1L 3 C1G C1K H1L CONECT C1M 4 C1J C1N 1H1M 2H1M CONECT C1N 3 C1M C1S C1O 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 1H1M 1 C1M CONECT 2H1M 1 C1M CONECT H1K 1 C1K CONECT H1L 1 C1L CONECT H1H 1 C1H CONECT H1I 1 C1I CONECT H1F 1 C1F CONECT H1D 1 C1D CONECT H1C 1 C1C CONECT H1B 1 C1B CONECT H1A 1 C1A CONECT H1S 1 C1S CONECT H1R 1 C1R CONECT H1P 1 C1P CONECT H1O 1 C1O 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- HETNAM 2 NPM 2-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 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 1H3 2H3 3H3 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 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 C3 CM1 CM2 CONECT CM1 4 C2 1HM1 2HM1 3HM1 CONECT CM2 4 C2 1HM2 2HM2 3HM2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 N2 C5 H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 N1 C5 CM3 CM4 CONECT CM3 4 C6 1HM3 2HM3 3HM3 CONECT CM4 4 C6 1HM4 2HM4 3HM4 CONECT N2 3 C4 C7 HN2 CONECT C7 3 N2 C8 C12 CONECT C8 3 C7 C9 N3 CONECT N3 3 C8 O2 O3 CONECT O2 1 N3 CONECT O3 1 N3 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 N4 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 1H13 2H13 CONECT C14 4 C13 N6 1H14 2H14 CONECT N6 3 C14 1HN6 2HN6 CONECT 1HM1 1 CM1 CONECT 2HM1 1 CM1 CONECT 3HM1 1 CM1 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1HM3 1 CM3 CONECT 2HM3 1 CM3 CONECT 3HM3 1 CM3 CONECT 1HM4 1 CM4 CONECT 2HM4 1 CM4 CONECT 3HM4 1 CM4 CONECT HN2 1 N2 CONECT H9 1 C9 CONECT H12 1 C12 CONECT HN5 1 N5 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 END HET NPP 55 HETNAM NPP N-(2-AMINO-ETHYL)-4,6-DINITRO-N'-(2,2,6,6-TETRAMETHYL- HETNAM 2 NPP 1-OXY-PIPERIDIN-4-YL)-BENZENE-1,3-DIAMINE FORMUL NPP C17 H27 N6 O5 1- RESIDUE NPR 31 CONECT N1 3 C2 1HN1 2HN1 CONECT C2 3 N1 N12 N3 CONECT N3 2 C2 C4 CONECT C4 3 N3 C6 O5 CONECT O5 1 C4 CONECT C6 3 C4 N7 C11 CONECT N7 2 C6 C8 CONECT C8 3 N7 C13 C9 CONECT C9 4 C8 N10 1H9 2H9 CONECT N10 3 C9 C11 H10 CONECT C11 3 C6 N10 N12 CONECT N12 3 C2 C11 H12 CONECT C13 4 C8 C15 H13 O14 CONECT O14 2 C13 H14 CONECT C15 4 C13 C17 H15 O16 CONECT O16 2 C15 H16 CONECT C17 4 C15 O18 1H17 2H17 CONECT O18 2 C17 H18 CONECT H18 1 O18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H15 1 C15 CONECT H16 1 O16 CONECT H13 1 C13 CONECT H14 1 O14 CONECT H12 1 N12 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H10 1 N10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 END HET NPR 31 HETSYN NPR 7,8-DIHYDRONEOPTERIN HETNAM NPR 2-AMINO-7,8-DIHYDRO-6-(1,2,3-TRIHYDROXYPROPYL)-4(1H)- HETNAM 2 NPR PTERIDINONE FORMUL NPR C9 H13 N5 O4 RESIDUE NPT 19 CONECT N 3 C1 1HN 2HN CONECT C1 4 N C2 1H1 2H1 CONECT C2 4 C1 C3 C4 C5 CONECT C3 4 C2 1H3 2H3 3H3 CONECT C4 4 C2 1H4 2H4 3H4 CONECT C5 4 C2 1H5 2H5 3H5 CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 END HET NPT 19 HETNAM NPT NEOPENTYLAMINE FORMUL NPT C5 H13 N1 RESIDUE NPY 17 CONECT C1 2 C2 C8A 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 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 17 HETNAM NPY NAPHTHYL GROUP FORMUL NPY C10 H7 RESIDUE NQ 19 CONECT OAB 1 CAK CONECT CAK 3 OAB CAM CAI CONECT CAM 3 CAK CAL CAG CONECT CAG 3 CAM HAG CAE CONECT CAE 3 CAG HAE CAD CONECT CAD 3 CAE HAD CAF CONECT CAF 3 CAD CAL HAF CONECT CAL 3 CAM CAF CAJ CONECT CAJ 3 CAL CAH OAA CONECT OAA 1 CAJ CONECT CAH 3 CAJ CAI HAH CONECT CAI 3 CAK CAH OAC CONECT OAC 2 CAI HAC CONECT HAC 1 OAC CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF END HET NQ 19 HETSYN NQ 2-HYDROXY-1,4-NAPHTHOQUINONE HETNAM NQ 2-HYDROXYNAPHTHOQUINONE FORMUL NQ C10 H6 O3 RESIDUE NR2 39 CONECT S1 4 C2 N24 O23 O22 CONECT N24 3 S1 1H24 2H24 CONECT O23 1 S1 CONECT O22 1 S1 CONECT C2 3 S1 C3 C7 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 N10 O13 CONECT O13 1 C9 CONECT N10 3 C9 S11 H10 CONECT S11 4 N10 C12 O15 O14 CONECT O15 1 S11 CONECT O14 1 S11 CONECT C12 3 S11 C16 C20 CONECT C20 3 C12 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C21 C17 CONECT C21 4 C18 1H21 2H21 3H21 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 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H10 1 N10 CONECT HN8 1 N8 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H6 1 C6 CONECT 1H24 1 N24 CONECT 2H24 1 N24 END HET NR2 39 HETNAM NR2 N-({[4-(AMINOSULFONYL)PHENYL]AMINO}CARBONYL)-4- HETNAM 2 NR2 METHYLBENZENESULFONAMIDE FORMUL NR2 C14 H15 N3 O5 S2 RESIDUE NRB 83 CONECT C1 4 C2 1H1C 2H1C 3H1C CONECT C2 4 C1 C3 1H2C 2H2C 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 1H6C 2H6C 3H6C CONECT C7 3 C5 O3 C8 CONECT O3 1 C7 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 1H9C 2H9C 3H9C 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 1H13 2H13 3H13 CONECT C14 4 C12 C15 1H14 2H14 CONECT C15 4 C14 N1 C18 H15 CONECT N1 3 C15 C16 C17 CONECT C16 4 N1 1H16 2H16 3H16 CONECT C17 4 N1 1H17 2H17 3H17 CONECT C18 4 C11 C15 O6 H18 CONECT O6 2 C18 H6 CONECT C19 4 C10 C20 C21 H19 CONECT C20 4 C19 1H20 2H20 3H20 CONECT C21 4 C19 C22 1H21 2H21 CONECT C22 4 C21 C23 C24 H22 CONECT C23 4 C22 1H23 2H23 3H23 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 1H28 2H28 3H28 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 3H1C 1 C1 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT H3 1 C3 CONECT H27 1 C27 CONECT H5 1 C5 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 3H6C 1 C6 CONECT H8 1 C8 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 3H9C 1 C9 CONECT H10 1 C10 CONECT H19 1 C19 CONECT H11 1 C11 CONECT H18 1 C18 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT H6 1 O6 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 END HET NRB 83 HETNAM NRB NARBOMYCIN FORMUL NRB C28 H47 N1 O7 RESIDUE NRG 28 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HCA CONECT CB 4 CA CG 1HCB 2HCB CONECT CG 4 CB CD 1HCG 2HCG CONECT CD 4 CG NE 1HCD 2HCD 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 HNH1 1 NH1 CONECT HNH2 1 NH2 CONECT HNE 1 NE CONECT 1HCD 1 CD CONECT 2HCD 1 CD CONECT 1HCG 1 CG CONECT 2HCG 1 CG CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT HCA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N 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 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C2* 4 C3* N1* 1H2* 2H2* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* C6* H4* CONECT C3* 4 C2* C4* O3* H3* CONECT C6* 4 C4* N1* 1H6* 2H6* CONECT N1* 3 C2* C6* 1HN* CONECT O3* 2 C3* 3HO* CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1HN* 1 N1* CONECT 3HO* 1 O3* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* 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 46 CONECT N1 3 CA1 1HN1 2HN1 CONECT CA1 4 N1 C1 HA1 CB1 CONECT CB1 4 CA1 1HB1 2HB1 CG1 CONECT CG1 4 CB1 1HG1 2HG1 SD1 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 CA3 C2 CONECT C2 4 N3 CA2 H2 O2 CONECT O2 2 C2 HO2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT CA3 4 N3 1HA3 2HA3 C CONECT CB2 4 CA2 CG2 1HB2 2HB2 CONECT CG2 3 CB2 CD2 CD1 CONECT CD1 3 CG2 HD1 CE1 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 H O CONECT O 1 C CONECT SD1 2 CG1 CE3 CONECT CE3 4 SD1 1HE3 2HE3 3HE3 CONECT HOH 1 OH CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT HA2 1 CA2 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT H 1 C CONECT H2 1 C2 CONECT HO2 1 O2 CONECT HA1 1 CA1 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 1HE3 1 CE3 CONECT 2HE3 1 CE3 CONECT 3HE3 1 CE3 END HET NRQ 46 HETSYN NRQ CHROMOPHORE (MET-TYR-GLY) HETNAM NRQ [(4R,5R)-2-[(1S)-1-AMINO-3-(METHYLSULFANYL)PROPYL]-5- HETNAM 2 NRQ HYDROXY-4-(4-HYDROXYBENZYL)-4,5-DIHYDRO-1H-IMIDAZOL-1- HETNAM 3 NRQ YL]ACETALDEHYDE FORMUL NRQ C16 H23 N3 O3 S1 RESIDUE NRT 30 CONECT C2 3 N1 N3 N2 CONECT C4 3 N9 N3 C5 CONECT C5 3 C4 N7 C6 CONECT C4* 4 C2* O4* H4* C60 CONECT O4* 2 C4* C14 CONECT C3* 4 C14 1H3* 2H3* C2* CONECT C2* 4 C4* C3* 1H2* 2H2* CONECT N9 3 C4 H9 C8 CONECT N3 2 C2 C4 CONECT N2 3 C2 1H2N 2H2N CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 O6 CONECT O6 2 C6 C60 CONECT C60 4 C4* O6 1H60 2H60 CONECT C14 4 O4* C3* 1H14 2H14 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT 1H2N 1 N2 CONECT 2H2N 1 N2 CONECT H8 1 C8 CONECT H9 1 N9 CONECT 1H60 1 C60 CONECT 2H60 1 C60 CONECT H4* 1 C4* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT 1H3* 1 C3* CONECT 2H3* 1 C3* CONECT 1H14 1 C14 CONECT 2H14 1 C14 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 41HN1 HN1 2HN1 RU CONECT RU 6 N1 N4 N5 N2 N3 N6 CONECT N4 4RU HN4 1HN4 2HN4 CONECT N5 4RU HN5 1HN5 2HN5 CONECT N2 4RU HN2 1HN2 2HN2 CONECT N3 4RU HN3 1HN3 2HN3 CONECT N6 4RU HN6 1HN6 2HN6 CONECT 1HN1 1 N1 CONECT HN1 1 N1 CONECT 2HN1 1 N1 CONECT HN4 1 N4 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT HN5 1 N5 CONECT 1HN5 1 N5 CONECT 2HN5 1 N5 CONECT HN2 1 N2 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN3 1 N3 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT HN6 1 N6 CONECT 1HN6 1 N6 CONECT 2HN6 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 1HM1 2HM1 3HM1 CONECT CM2 4 C1 1HM2 2HM2 3HM2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 3 C4 C6 C7 CONECT C6 4 C5 1H6 2H6 3H6 CONECT C7 3 C5 C8 H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 3 C9 C11 C12 CONECT C11 4 C10 1H11 2H11 3H11 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 1H16 2H16 3H16 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 1H22 2H22 3H22 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 1H27 2H27 3H27 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 1H32 2H32 3H32 CONECT C33 4 C31 C34 1H33 2H33 CONECT C34 4 C33 C35 1H34 2H34 CONECT C35 4 C34 C36 1H35 2H35 CONECT C36 4 C35 CM3 CM4 H36 CONECT CM3 4 C36 1HM3 2HM3 3HM3 CONECT CM4 4 C36 1HM4 2HM4 3HM4 CONECT 1HM1 1 CM1 CONECT 2HM1 1 CM1 CONECT 3HM1 1 CM1 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT H36 1 C36 CONECT 1HM3 1 CM3 CONECT 2HM3 1 CM3 CONECT 3HM3 1 CM3 CONECT 1HM4 1 CM4 CONECT 2HM4 1 CM4 CONECT 3HM4 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 1HM1 2HM1 3HM1 CONECT CM2 4 C1 1HM2 2HM2 3HM2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 3 C4 C6 C7 CONECT C6 4 C5 1H6 2H6 3H6 CONECT C7 3 C5 C8 H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 3 C9 C11 C12 CONECT C11 4 C10 1H11 2H11 3H11 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 1H16 2H16 3H16 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 1H22 2H22 3H22 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 1H27 2H27 3H27 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 1H32 2H32 3H32 CONECT C33 4 C31 C34 1H33 2H33 CONECT C34 4 C33 C35 1H34 2H34 CONECT C35 4 C34 C36 1H35 2H35 CONECT C36 4 C35 CM3 CM4 H36 CONECT CM3 4 C36 1HM3 2HM3 3HM3 CONECT CM4 4 C36 1HM4 2HM4 3HM4 CONECT 1HM1 1 CM1 CONECT 2HM1 1 CM1 CONECT 3HM1 1 CM1 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT H36 1 C36 CONECT 1HM3 1 CM3 CONECT 2HM3 1 CM3 CONECT 3HM3 1 CM3 CONECT 1HM4 1 CM4 CONECT 2HM4 1 CM4 CONECT 3HM4 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 4CL1 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 N1 O1 CL2 RESIDUE NSB 27 CONECT O50 2 S8 H50 CONECT S8 4 O50 C6 O46 O48 CONECT O46 1 S8 CONECT O48 1 S8 CONECT C6 4 S8 C4 1H6 2H6 CONECT C4 4 C6 C2 1H4 2H4 CONECT C2 4 C4 N1 1H2 2H2 CONECT N1 4 C2 C20 C18 C16 CONECT C20 4 N1 1H20 2H20 3H20 CONECT C18 4 N1 1H18 2H18 3H18 CONECT C16 4 N1 1H16 2H16 3H16 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H50 1 O50 END HET NSB 27 HETNAM NSB N,N,N-TRIMETHYL-3-SULFOPROPAN-1-AMINIUM FORMUL NSB C6 H16 N1 O3 S1 1+ RESIDUE NSC 49 CONECT C12 3 C3 C11 H12 CONECT C3 3 C12 C2 C4 CONECT C2 3 C3 C7 N1 CONECT N1 3 C2 1HN1 2HN1 CONECT C7 3 C2 C6 H7 CONECT C6 3 C7 N5 C8 CONECT C8 4 C6 1H8 2H8 3H8 CONECT N5 3 C6 C4 HN5 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 N15 O28 CONECT O28 1 C14 CONECT N15 3 C14 C16 H15 CONECT C16 3 N15 C27 C17 CONECT C17 3 C16 H17 C18 CONECT C18 3 C17 C24 C19 CONECT C24 3 C18 N25 C23 CONECT N25 3 C24 1H25 2H25 CONECT C23 3 C24 H23 C21 CONECT C21 3 C23 N22 C20 CONECT C20 4 C21 1H20 2H20 3H20 CONECT N22 2 C21 C19 CONECT C19 3 C18 N22 C26 CONECT C26 3 C19 H26 C27 CONECT C27 3 C16 C26 H27 CONECT 1H25 1 N25 CONECT 2H25 1 N25 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H15 1 N15 CONECT H13 1 N13 CONECT H10 1 C10 CONECT H9 1 C9 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H12 1 C12 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT H17 1 C17 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 END HET NSC 49 HETNAM NSC N,N'-BIS(4-AMINO-2-METHYLQUINOLIN-6-YL)UREA FORMUL NSC C21 H21 N6 O1 RESIDUE NSI 63 CONECT O52 1 S48 CONECT S48 4 O52 C51 O50 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 C13 O16 CONECT O16 1 C15 CONECT C13 3 C15 C7 N10 CONECT N10 3 C13 C6 C12 CONECT C12 4 N10 C34 1H12 2H12 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 C35 C43 CONECT C43 4 C39 F45 F47 F46 CONECT F47 1 C43 CONECT F46 1 C43 CONECT F45 1 C43 CONECT C35 3 C38 C39 H35 CONECT C6 3 N10 C3 C2 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 C14 C3 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 1H28 2H28 3H28 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 1H12 1 C12 CONECT 2H12 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 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 END HET NSI 63 HETNAM NSI 3-(4-METHOXYPHENYL)-N-(PHENYLSULFONYL)-1-[3- HETNAM 2 NSI (TRIFLUOROMETHYL)BENZYL]-1H-INDOLE-2-CARBOXAMIDE FORMUL NSI C30 H23 N2 O4 F3 S1 RESIDUE NSN 25 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 3 C1 N1 C3 CONECT C3 3 C2 N3 O1 CONECT O1 1 C3 CONECT N1 3 C2 C4 HN1 CONECT C4 4 N1 C5 C7 H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 3 C5 O2 O3 CONECT O2 1 C6 CONECT O3 1 C6 CONECT C7 3 C4 N2 O4 CONECT N2 3 C7 1HN2 2HN2 CONECT O4 1 C7 CONECT N3 3 C3 1HN3 2HN3 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT HN1 1 N1 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 1HN 2HN CONECT CA 4 N CP 1HCA 2HCA 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 1HQ2 2HQ2 CONECT NR2 2 CQ2 CS CONECT CS 3 NR1 NR2 CS1 CONECT CS1 4 CS 1HS1 2HS1 3HS1 CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HCA 1 CA CONECT 2HCA 1 CA CONECT HQ1 1 CQ1 CONECT 1HQ2 1 NQ2 CONECT 2HQ2 1 NQ2 CONECT 1HS1 1 CS1 CONECT 2HS1 1 CS1 CONECT 3HS1 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 NAT OAY O5* CONECT OAY 1 SBE CONECT NAT 3 SBE C HAT CONECT C 3 NAT CA O CONECT O 1 C CONECT CA 4 C CB N HA CONECT N 4 CA 1HN 2HN 3HN CONECT CB 4 CA CG 1HB 2HB CONECT CG 3 CB ND2 OD1 CONECT OD1 1 CG CONECT ND2 3 CG 1HD2 2HD2 CONECT O5* 2 SBE C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H2 CONECT C2* 4 C3* C1* O2* H2* CONECT O2* 2 C2* H1 CONECT C1* 4 C2* O4* N9 H1* CONECT O4* 2 C4* C1* CONECT N9 3 C1* C8 C4 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 C5 N6 CONECT N6 3 C6 1HN6 2HN6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT 1HD2 1 ND2 CONECT 2HD2 1 ND2 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT HAT 1 NAT CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT H1 1 O2* CONECT H3* 1 C3* CONECT H2 1 O3* CONECT H8 1 C8 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H3 1 C2 CONECT 3HN 1 N 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 S13 C2 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 C21 S20 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 H23 1 O23 CONECT H19 1 C19 CONECT H22 1 C22 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H4 1 C4 END HET NST 29 HETNAM NST 3-{[(3-NITROANILINE]SULFONYL}THIOPHENE-2-CARBOXYLIC HETNAM 2 NST ACID 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 1HN2 2HN2 CONECT N3 3 C1 C2 HN3 CONECT C2 4 N3 C3 1H2 2H2 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 1H8 2H8 3H8 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 1H14 2H14 3H14 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 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 3 C17 N9 N10 CONECT N9 2 C18 HN9 CONECT N10 3 C18 1HN0 2HN0 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN3 1 N3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT H7 1 C7 CONECT HN6 1 N6 CONECT H11 1 C11 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT H13 1 C13 CONECT HN8 1 N8 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT HN9 1 N9 CONECT 1HN0 1 N10 CONECT 2HN0 1 N10 END HET NT 57 HETNAM NT NETROPSIN FORMUL NT C18 H26 N10 O3 RESIDUE NT1 213 CONECT C10 4 C11 C16 1H10 2H10 CONECT C11 4 C10 C13 O12 H11 CONECT O12 2 C11 C1C CONECT C13 4 C11 O14 1H13 2H13 CONECT O14 2 C13 C15 CONECT C15 4 O14 1H15 2H15 3H15 CONECT C16 4 C10 O17 C19 H16 CONECT O17 2 C16 C18 CONECT C18 4 O17 1H18 2H18 3H18 CONECT C19 4 C16 O1A C1C H19 CONECT O1A 2 C19 C1B CONECT C1B 4 O1A 1H1B 2H1B 3H1B CONECT C1C 4 O12 C19 O1D H1C CONECT O1D 2 C1C C20 CONECT C20 4 O1D C21 C26 H20 CONECT C21 4 C20 C23 O22 H21 CONECT O22 2 C21 C2C CONECT C23 4 C21 O24 1H23 2H23 CONECT C26 4 C20 C29 O27 H26 CONECT O27 2 C26 C28 CONECT C28 4 O27 1H28 2H28 3H28 CONECT C29 4 C26 C2C O2A H29 CONECT O2A 2 C29 C2B CONECT C2B 4 O2A 1H2B 2H2B 3H2B CONECT C2C 4 O22 C29 O30 H2C CONECT O24 2 C23 C25 CONECT C25 4 O24 1H25 2H25 3H25 CONECT O30 2 C2C C32 CONECT C32 4 O30 C33 C3B H32 CONECT C33 4 C32 C35 O34 H33 CONECT O34 2 C33 C3H CONECT C35 4 C33 O36 1H35 2H35 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 C3E O3C H3B CONECT O3C 2 C3B C3D CONECT C3D 4 O3C 1H3D 2H3D 3H3D CONECT C3E 4 C3B C3H O3F H3E CONECT O3F 2 C3E C3G CONECT C3G 4 O3F 1H3G 2H3G 3H3G CONECT C3H 4 O34 C3E O3I H3H CONECT O3I 2 C3H C40 CONECT C40 4 O3I C46 C41 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 1H48 2H48 3H48 CONECT C49 4 C46 O4A C4C H49 CONECT O4A 2 C49 C4B CONECT C4B 4 O4A 1H4B 2H4B 3H4B CONECT C4C 4 O42 C49 O4D H4C CONECT O4D 2 C4C C50 CONECT C50 4 O4D C51 C59 H50 CONECT C51 4 C50 C53 O52 H51 CONECT O52 2 C51 C5L CONECT C53 4 C51 O54 1H53 2H53 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 C5F O5A 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 C5L O5G 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 C66 C61 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 1H68 2H68 3H68 CONECT C69 4 C66 O6A C6C H69 CONECT O6A 2 C69 C6B CONECT C6B 4 O6A 1H6B 2H6B 3H6B CONECT C6C 4 O62 C69 O6D H6C CONECT O6D 2 C6C C70 CONECT C70 4 O6D C71 C79 H70 CONECT C71 4 C70 C73 O72 H71 CONECT O72 2 C71 C7I CONECT C73 4 C71 O74 1H73 2H73 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 C7C O7A H79 CONECT O7A 2 C79 C7B CONECT C7B 4 O7A 1H7B 2H7B 3H7B CONECT C7C 4 C79 C7I O7D 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 1H7I 2H7I CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H16 1 C16 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H19 1 C19 CONECT 1H1B 1 C1B CONECT 2H1B 1 C1B CONECT 3H1B 1 C1B CONECT H1C 1 C1C CONECT H20 1 C20 CONECT H21 1 C21 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT H2C 1 C2C CONECT H32 1 C32 CONECT H33 1 C33 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT H38 1 O38 CONECT H3H 1 C3H CONECT H40 1 C40 CONECT H46 1 C46 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 3H48 1 C48 CONECT H49 1 C49 CONECT 1H4B 1 C4B CONECT 2H4B 1 C4B CONECT 3H4B 1 C4B CONECT H4C 1 C4C CONECT H41 1 C41 CONECT H43 1 C43 CONECT H44 1 O44 CONECT H45 1 O45 CONECT H50 1 C50 CONECT H51 1 C51 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT H56 1 O56 CONECT H5L 1 C5L CONECT H60 1 C60 CONECT H66 1 C66 CONECT 1H68 1 C68 CONECT 2H68 1 C68 CONECT 3H68 1 C68 CONECT H69 1 C69 CONECT 1H6B 1 C6B CONECT 2H6B 1 C6B CONECT 3H6B 1 C6B CONECT H6C 1 C6C CONECT H61 1 C61 CONECT H63 1 C63 CONECT H64 1 O64 CONECT H65 1 O65 CONECT H70 1 C70 CONECT H71 1 C71 CONECT 1H73 1 C73 CONECT 2H73 1 C73 CONECT H76 1 O76 CONECT 1H7I 1 C7I CONECT 2H7I 1 C7I CONECT H7C 1 C7C CONECT H7F 1 O7F CONECT H79 1 C79 CONECT 1H7B 1 C7B CONECT 2H7B 1 C7B CONECT 3H7B 1 C7B CONECT H5F 1 C5F CONECT H5I 1 O5I CONECT H59 1 C59 CONECT H5C 1 O5C CONECT H3E 1 C3E CONECT 1H3G 1 C3G CONECT 2H3G 1 C3G CONECT 3H3G 1 C3G CONECT H3B 1 C3B CONECT 1H3D 1 C3D CONECT 2H3D 1 C3D CONECT 3H3D 1 C3D CONECT H29 1 C29 CONECT 1H2B 1 C2B CONECT 2H2B 1 C2B CONECT 3H2B 1 C2B CONECT H26 1 C26 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 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 H83 C8C CONECT C84 4 C83 O85 H84 C86 CONECT O85 2 C84 C8O CONECT C86 4 C84 1H86 2H86 O87 CONECT O87 2 C86 S88 CONECT C8C 4 C83 H8C O8D C8I CONECT O8D 2 C8C S8E CONECT C8I 4 C8C C8O H8I O8J 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 H8P 1 O8P CONECT H8O 1 C8O CONECT H84 1 C84 CONECT 1H86 1 C86 CONECT 2H86 1 C86 CONECT H89 1 O89 CONECT H83 1 C83 CONECT H8S 1 O8S CONECT H8C 1 C8C CONECT H8H 1 O8H CONECT H8I 1 C8I 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 1H6 2H6 CONECT C10 4 N1 C11 1H10 2H10 CONECT C2 4 N1 C3 1H2 2H2 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 HO4 1 O4 CONECT HO12 1 O12 CONECT HO8 1 O8 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H6 1 C6 CONECT 2H6 1 C6 END HET NTA 22 HETNAM NTA NITRILOTRIACETIC ACID FORMUL NTA C6 H9 N1 O6 RESIDUE NTB 15 CONECT N 2 C HN CONECT C 4 N C1 C2 C3 CONECT C1 4 C 1H1 2H1 3H1 CONECT C2 4 C 1H2 2H2 3H2 CONECT C3 4 C 1H3 2H3 3H3 CONECT HN 1 N CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 END HET NTB 15 HETNAM NTB TERTIARY-BUTYLAMINO GROUP FORMUL NTB C4 H10 N1 RESIDUE NTC 20 CONECT N1 3 O1 O2 C2 CONECT O1 1 N1 CONECT O2 1 N1 CONECT C2 4 N1 C3 1H2 2H2 CONECT C3 4 C2 C6 O7 C4 CONECT O7 2 C3 HO7 CONECT C4 4 C3 C5 1H4 2H4 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO7 1 O7 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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C1 1H4 2H4 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 C10 C14 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 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] HETNAM 2 NTD METHYLENE}CYCLOHEXANE-1,3-DIONE FORMUL NTD C14 H10 N1 O5 F3 RESIDUE NTF 30 CONECT C1 4 O5 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 C3 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 1H6 2H6 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 HO6 1 O6 CONECT 1H6 1 C6 CONECT 2H6 1 C6 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 END HET NTF 30 HETNAM NTF N-TRIFLURO-ACETYL-BETA-D-GLUCOPYRANOSYLAMINE FORMUL NTF C8 H12 N1 O6 F3 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 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C13 C16 O17 H17 CONECT O17 2 C17 C20 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C20 3 O17 O20 C22 CONECT O20 1 C20 CONECT C21 4 C22 1H22 2H22 C23 CONECT C22 4 C20 C21 1H21 2H21 CONECT C23 3 C21 O23 O24 CONECT O23 1 C23 CONECT O24 2 C23 H24 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 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 H10 1 C10 CONECT H17 1 C17 CONECT 1H22 1 C21 CONECT 2H22 1 C21 CONECT 1H21 1 C22 CONECT 2H21 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, HETNAM 2 NTH 12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A] HETNAM 3 NTH PHENANTHREN-17-YL) ESTER FORMUL NTH C22 H30 O5 RESIDUE NTJ 19 CONECT O1 1 P1 CONECT P1 3 O1 N1 O2 CONECT N1 3 P1 C2 C1 CONECT C2 4 N1 1H2C 2H2C 3H2C CONECT C1 4 N1 1H1C 2H1C 3H1C CONECT O2 2 P1 C3 CONECT C3 4 O2 C4 1H3C 2H3C CONECT C4 4 C3 1H4C 2H4C 3H4C CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 3H2C 1 C2 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 3H1C 1 C1 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 3H4C 1 C4 END HET NTJ 19 HETNAM NTJ R-ETHYL N,N-DIMETHYLPHOSPHONAMIDOATE FORMUL NTJ C4 H11 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 1HZ 2HZ 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 1HZ 1 NZ CONECT 2HZ 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 H12 C1B CONECT C13 4 C12 O14 H13 C15 CONECT O14 2 C13 C1K CONECT C15 4 C13 1H15 2H15 O16 CONECT O16 2 C15 S17 CONECT S17 4 O16 O19 O1A O18 CONECT O18 2 S17 HO18 CONECT O19 1 S17 CONECT O1A 1 S17 CONECT C1B 4 C12 H1B O1C C1E CONECT O1C 2 C1B HO1C CONECT C1E 4 C1B C1K H1E N1F CONECT S1G 4 N1F O1H O1I O1J 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 C26 C21 H20 CONECT C21 4 C20 C23 H21 O22 CONECT O22 2 C21 C2C CONECT C23 3 C21 O24 O25 CONECT O24 2 C23 HO24 CONECT O25 1 C23 CONECT C26 4 C20 C29 H26 O27 CONECT O27 2 C26 HO27 CONECT C29 4 C26 C2C H29 O2A CONECT O2A 2 C29 HO2A CONECT C2C 4 O22 C29 H2C O2D CONECT O2D 2 C2C C30 CONECT C30 4 O2D H30 C31 C39 CONECT C31 4 C30 H31 O32 C33 CONECT O32 2 C31 C3L CONECT C33 4 C31 1H33 2H33 O34 CONECT O34 2 C33 S35 CONECT S35 4 O34 O36 O38 O37 CONECT O36 1 S35 CONECT O37 2 S35 HO37 CONECT O38 1 S35 CONECT C39 4 C30 C3F H39 O3A CONECT O3A 2 C39 S3B CONECT S3B 4 O3A O3D O3E O3C CONECT O3C 2 S3B HO3C CONECT O3D 1 S3B CONECT O3E 1 S3B CONECT C3F 4 C39 C3L H3F N3G CONECT S3H 4 N3G O3J O3K O3I CONECT O3I 2 S3H HO3I CONECT O3J 1 S3H CONECT O3K 1 S3H CONECT C3L 4 O32 C3F H3L O3M CONECT O3M 2 C3L C40 CONECT C40 4 O3M H40 C41 C46 CONECT C41 4 C40 H41 O42 C43 CONECT O42 2 C41 C4F CONECT C43 3 C41 O45 O44 CONECT O44 2 C43 HO44 CONECT O45 1 C43 CONECT C46 4 C40 C49 H46 O47 CONECT O47 2 C46 HO47 CONECT C49 4 C46 C4F H49 O4A CONECT O4A 2 C49 S4B CONECT S4B 4 O4A O4D O4E O4C CONECT O4C 2 S4B HO4C CONECT O4D 1 S4B CONECT O4E 1 S4B CONECT C4F 4 O42 C49 H4F O4G CONECT O4G 2 C4F C50 CONECT C50 4 O4G H50 C59 C51 CONECT C51 4 C50 O52 H51 C53 CONECT O52 2 C51 C5L CONECT C53 4 C51 1H53 2H53 O54 CONECT O54 2 C53 S55 CONECT S55 4 O54 O58 O56 O57 CONECT O56 1 S55 CONECT O57 2 S55 HO57 CONECT O58 1 S55 CONECT C59 4 C50 H59 O5A C5F CONECT O5A 2 C59 HO5A CONECT C5F 4 C59 H5F N5G C5L CONECT S5H 4 N5G O5I O5J O5K CONECT O5I 1 S5H CONECT O5J 1 S5H CONECT O5K 2 S5H HO5K CONECT C5L 4 O52 C5F H5L O5M CONECT O5M 2 C5L C5N CONECT C5N 4 O5M 1H5N 2H5N 3H5N CONECT N5G 3 C5F S5H HN5G CONECT N3G 3 C3F S3H HN3G CONECT N1F 3 C1E S1G HN1F CONECT HO24 1 O24 CONECT H21 1 C21 CONECT H2C 1 C2C CONECT H30 1 C30 CONECT H31 1 C31 CONECT H3L 1 C3L CONECT H40 1 C40 CONECT H41 1 C41 CONECT H4F 1 C4F CONECT H50 1 C50 CONECT H59 1 C59 CONECT HO5A 1 O5A CONECT H5F 1 C5F CONECT HN5G 1 N5G CONECT HO5K 1 O5K CONECT H5L 1 C5L CONECT 1H5N 1 C5N CONECT 2H5N 1 C5N CONECT 3H5N 1 C5N CONECT H51 1 C51 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT HO57 1 O57 CONECT H49 1 C49 CONECT HO4C 1 O4C CONECT H46 1 C46 CONECT HO47 1 O47 CONECT HO44 1 O44 CONECT H3F 1 C3F CONECT HN3G 1 N3G CONECT HO3I 1 O3I CONECT H39 1 C39 CONECT HO3C 1 O3C CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT HO37 1 O37 CONECT H29 1 C29 CONECT HO2A 1 O2A CONECT H26 1 C26 CONECT HO27 1 O27 CONECT H20 1 C20 CONECT H1K 1 C1K CONECT H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT HO18 1 O18 CONECT H12 1 C12 CONECT HO10 1 O10 CONECT H1B 1 C1B CONECT HO1C 1 O1C CONECT H1E 1 C1E CONECT HN1F 1 N1F CONECT HO1J 1 O1J 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 1H11 2H11 3H11 CONECT C12 4 O10 C13 C1B H12 CONECT C13 4 C12 O14 C15 H13 CONECT O14 2 C13 C1K CONECT C15 4 C13 O16 1H15 2H15 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 1H1D 2H1D 3H1D 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 1H28 2H28 3H28 CONECT C29 4 C26 O2A C2C H29 CONECT O2A 2 C29 C2B CONECT C2B 4 O2A 1H2B 2H2B 3H2B 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 1H33 2H33 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 DHO3 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 IHO3 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 1H48 2H48 3H48 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 1H53 2H53 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 DHO5 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 IHO5 CONECT O5J 1 S5H CONECT O5K 1 S5H CONECT C5L 4 O52 C5F O5M H5L CONECT O5M 2 C5L C5N CONECT C5N 4 O5M 1H5N 2H5N 3H5N CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT HO8 1 O18 CONECT H1B 1 C1B CONECT 1H1D 1 C1D CONECT 2H1D 1 C1D CONECT 3H1D 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 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT H29 1 C29 CONECT 1H2B 1 C2B CONECT 2H2B 1 C2B CONECT 3H2B 1 C2B CONECT H2C 1 C2C CONECT H30 1 C30 CONECT H31 1 C31 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT HO7 1 O37 CONECT H39 1 C39 CONECT DHO3 1 O3D CONECT H3F 1 C3F CONECT IHO3 1 O3I CONECT H3L 1 C3L CONECT H40 1 C40 CONECT H41 1 C41 CONECT H45 1 O45 CONECT H46 1 C46 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 3H48 1 C48 CONECT H49 1 C49 CONECT HO4 1 O4C CONECT H4F 1 C4F CONECT H50 1 C50 CONECT H51 1 C51 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT H58 1 O58 CONECT H59 1 C59 CONECT DHO5 1 O5D CONECT H5F 1 C5F CONECT IHO5 1 O5I CONECT H5L 1 C5L CONECT 1H5N 1 C5N CONECT 2H5N 1 C5N CONECT 3H5N 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* 1H2* 2H2* 3H2* CONECT S1* 2 C2* C1* CONECT N1 2 C1* C1 CONECT N2 3 C1* 1HN2 2HN2 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 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 N3 1H14 2H14 CONECT C4* 4 S2* 1H4* 2H4* 3H4* CONECT S2* 2 C4* C3* CONECT N3 2 C14 C3* CONECT N4 3 C3* 1HN4 2HN4 CONECT C3* 3 S2* N3 N4 CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT 3H2* 1 C2* CONECT 1HN2 1 N2 CONECT 2HN2 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 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H4* 1 C4* CONECT 2H4* 1 C4* CONECT 3H4* 1 C4* CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 END HET NTU 62 HETNAM NTU N1,N14-BIS((S-METHYL)ISOTHIOUREIDO)TETRADECANE FORMUL NTU C18 H38 N4 S2 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 1H6 2H6 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 1H6 1 C6 CONECT 2H6 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 1H9 2H9 3H9 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 HN2 1 N2 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT HO5 1 O5 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 C19 O3 C22 CONECT O3 1 S1 CONECT C22 4 S1 C23 1H22 2H22 CONECT C23 4 C22 N6 1H23 2H23 CONECT N6 3 C23 C24 HN6 CONECT C24 4 N6 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 O4 1H26 2H26 CONECT O4 2 C26 HO4 CONECT C19 3 S1 C20 C18 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 N2 C21 CONECT C21 3 C16 C20 H21 CONECT C20 3 C19 C21 H20 CONECT N2 3 C16 C2 HN2 CONECT C2 3 N2 N3 N1 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 O6 CONECT C5 3 C6 C4 N7 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 1H9 2H9 CONECT C10 4 C9 C11 C15 H10 CONECT C15 4 C10 C14 1H15 2H15 CONECT C14 4 C15 C13 1H14 2H14 CONECT C13 4 C14 C12 1H13 2H13 CONECT C12 4 C13 C11 1H12 2H12 CONECT C11 4 C10 C12 1H11 2H11 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT HN6 1 N6 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT HO4 1 O4 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN2 1 N2 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT HN9 1 N9 END HET NU5 66 HETNAM NU5 3-({2-[(4-{[6-(CYCLOHEXYLMETHOXY)-9H-PURIN-2-YL]AMINO} HETNAM 2 NU5 PHENYL)SULFONYL]ETHYL}AMINO)PROPAN-1-OL FORMUL NU5 C23 H32 N6 O4 S1 RESIDUE NVA 19 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG 1HD 2HD 3HD CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 3HD 1 CD CONECT HXT 1 OXT END HET NVA 19 HETNAM NVA NORVALINE FORMUL NVA C5 H11 N1 O2 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 1H7 2H7 CONECT H2 1 C2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 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 1HCB 2HCB CONECT CC 4 CA CB 1HCC 2HCC 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 1HCD 2HCD 3HCD 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 1HCD 1 CD CONECT 2HCD 1 CD CONECT 3HCD 1 CD CONECT HC5 1 C5 CONECT HC4 1 C4 CONECT HN8 1 N8 CONECT 1HCC 1 CC CONECT 2HCC 1 CC CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT HCA 1 CA 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- HETNAM 2 NVP B: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 2H1 1H1 CONECT C3 4 C1 C11 C7 H3 CONECT C11 4 C3 C10 2H11 1H11 CONECT C10 4 C11 C9 2H10 1H10 CONECT C9 4 C10 C8 2H9 1H9 CONECT C8 4 C9 C7 2H8 1H8 CONECT C7 4 C3 C8 2H7 1H7 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 3H9N 2H9N CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 N2 CONECT N2 3 C2 2H2 1H2 CONECT 2H1 1 C1 CONECT 1H1 1 C1 CONECT H3 1 C3 CONECT 2H11 1 C11 CONECT 1H11 1 C11 CONECT 2H10 1 C10 CONECT 1H10 1 C10 CONECT 2H9 1 C9 CONECT 1H9 1 C9 CONECT 2H8 1 C8 CONECT 1H8 1 C8 CONECT 2H7 1 C7 CONECT 1H7 1 C7 CONECT 3H9N 1 N9 CONECT 2H9N 1 N9 CONECT 2H2 1 N2 CONECT 1H2 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 1H2C 2H2C CONECT C3 4 C2 C4 1H3C 2H3C CONECT C5 4 O7 O8 C6 C4 CONECT O7 2 C5 H7 CONECT O8 2 C5 H8 CONECT C6 4 C5 1H6C 2H6C 3H6C CONECT C8 4 N1 1H8C 2H8C 3H8C CONECT C9 4 N1 1H9C 2H9C 3H9C CONECT C10 4 N1 1H10 2H10 3H10 CONECT C4 4 C3 C5 1H4C 2H4C CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 3H8C 1 C8 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 3H9C 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT H7 1 O7 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 3H6C 1 C6 CONECT H8 1 O8 END HET NWA 31 HETNAM NWA 4,4-DIHYDROXY-N,N,N-TRIMETHYLPENTAN-1-AMINIUM FORMUL NWA C8 H20 N1 O2 RESIDUE NWB 28 CONECT N1 4 C2 C10 C8 C9 CONECT C2 4 N1 C3 1H2C 2HA CONECT C3 4 C2 C14 1HA 2HB CONECT C5 3 O7 C6 C14 CONECT O7 2 C5 H7 CONECT C6 3 C5 1H6C 2H6C CONECT C10 4 N1 1H10 2H10 3H10 CONECT C8 4 N1 1H8C 2H8C 3H8C CONECT C14 4 C3 C5 1H14 2H14 CONECT C9 4 N1 1H9C 2H9C 3H9C CONECT 1H2C 1 C2 CONECT 2HA 1 C2 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 3H8C 1 C8 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 3H9C 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1HA 1 C3 CONECT 2HB 1 C3 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H7 1 O7 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 END HET NWB 28 HETNAM NWB N,N,N-TRIMETHYL-4-OXOPENTAN-1-AMINIUM FORMUL NWB C8 H18 N1 O1 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 1HBC 2HBC 3HBC CONECT OD1 2 C1 1HD CONECT OD2 1 C1 CONECT C1 3 N OD1 OD2 CONECT OXT 1 C CONECT H 1 N CONECT HA 1 CA CONECT 1HBC 1 CB CONECT 2HBC 1 CB CONECT 3HBC 1 CB CONECT HB 1 O CONECT 1HD 1 OD1 END HET NXA 16 HETNAM NXA N-CARBOXYALANINE FORMUL NXA C4 H7 N1 O4 RESIDUE NXD 50 CONECT C11 4 C10 1H11 2H11 3H11 CONECT C10 3 C11 N5 O10 CONECT O10 1 C10 CONECT N5 3 C10 C5 HN5 CONECT C5 4 N5 C6 H5 C4 CONECT C4 4 C5 H4 O4 C3 CONECT O4 2 C4 HO4 CONECT C3 4 C4 C2 1H3 2H3 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 1HB 2HB 3HB CONECT O6 2 C2 C6 CONECT C6 4 C5 O6 H6 C7 CONECT C7 4 C6 H7 O7 C8 CONECT O7 2 C7 HO7 CONECT C8 4 C7 H8 O8 C9 CONECT O8 2 C8 HO8 CONECT C9 4 C8 1H9 2H9 NAB CONECT NAB 3 C9 HAB CAC CONECT CAC 3 NAB OAD CAF CONECT OAD 1 CAC CONECT CAF 3 CAC OAG NAK CONECT OAG 1 CAF CONECT NAK 3 CAF 1HAK 2HAK CONECT H1A 1 O1A CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 3HB 1 CB CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT HAB 1 NAB CONECT 1HAK 1 NAK CONECT 2HAK 1 NAK CONECT H5 1 C5 CONECT HN5 1 N5 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 END HET NXD 50 HETSYN NXD ALPHA METHYL -9-(AMINOOXALYL-AMINO)-9-DEOXYNEU5AC, HETSYN 2 NXD OXAMIDO-NEU5AC HETNAM NXD METHYL 5-(ACETYLAMINO)-9-{[AMINO(OXO)ACETYL]AMINO}-3, HETNAM 2 NXD 5,9-TRIDEOXY-D-GLYCERO-ALPHA-D-GLUCO-NON-2- HETNAM 3 NXD ULOPYRANOSIDONIC 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 1H14 2H14 CONECT C15 4 C14 S19 1H15 2H15 CONECT S19 2 C15 H19 CONECT C9 4 C12 O18 1H9 2H9 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 C11 CL4 CONECT CL4 1 C8 CONECT C11 3 C8 C16 H11 CONECT C16 3 C5 C11 CL3 CONECT CL3 1 C16 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H11 1 C11 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H1 1 N1 CONECT H19 1 S19 END HET NXN 27 HETSYN NXN DICA HETNAM NXN 2-(2,4-DICHLORO-PHENOXY)-N-(2-MERCAPTO-ETHYL)-ACETAMIDE FORMUL NXN C10 H11 N1 O2 CL2 S1 RESIDUE NYC 44 CONECT C25 4 C23 1H25 2H25 3H25 CONECT C23 4 C25 O24 C22 H23 CONECT O24 2 C23 H24 CONECT C22 4 C23 N26 C14 H22 CONECT N26 3 C22 1H26 2H26 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 C19 1H18 2H18 CONECT C19 4 C18 O21 1H19 2H19 CONECT O21 2 C19 H21 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT H23 1 C23 CONECT H24 1 O24 CONECT H22 1 C22 CONECT 1H26 1 N26 CONECT 2H26 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 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H21 1 O21 END HET NYC 44 HETNAM NYC (5Z)-5-(1H-INDOL-3-YLMETHYLENE)-4H-IMIDAZOL-4-ONE FORMUL NYC C17 H20 N4 O3 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 1H13 2H13 CONECT C15 3 C13 C16 H15 CONECT C16 3 C15 1H16 2H16 CONECT HC5 1 C5 CONECT HC2 1 C2 CONECT HC7 1 C7 CONECT HC6 1 C6 CONECT HC3 1 C3 CONECT HN4 1 N4 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 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 1HC6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 1HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C7 CONECT C7 4 C5 1HC7 2HC7 3HC7 CONECT O4* 2 C1* C4* CONECT N3* 3 C3* 1H3* 2H3* CONECT C1* 4 N1 O4* C2* 1H1* CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C3* 4 N3* C2* C4* 1HC3 CONECT C4* 4 O4* C3* C5* 1H4* CONECT O5* 2 C5* P1 CONECT C5* 4 C4* O5* 1H5* 2H5* CONECT P1 4 O5* OP2 OP1 OP3 CONECT OP2 2 P1 1HP3 CONECT OP1 1 P1 CONECT OP3 2 P1 1HP2 CONECT 1HP3 1 OP2 CONECT 1HP2 1 OP3 CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 1H4* 1 C4* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT 1H1* 1 C1* CONECT 1HN3 1 N3 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 3HC7 1 C7 CONECT 1HC6 1 C6 CONECT 1HC3 1 C3* CONECT 1H3* 1 N3* CONECT 2H3* 1 N3* END HET NYM 37 HETSYN NYM PHOSPHORIC ACID MONO-[3-AMINO-5-(5-METHYL-2,4-DIOXO-3, HETSYN 2 NYM 4-DIHYDRO-2H-PYRIMIDIN-1-YL)-TETRAHYDRO-FURAN-2- HETSYN 3 NYM YLMETHYL] ESTER HETNAM NYM 3'-DEOXY-3'-AMINOTHYMIDINE MONOPHOSPHATE FORMUL NYM C10 H16 N3 O7 P1 RESIDUE NYP 26 CONECT C8N 4 N8 1H8N 2H8N 3H8N CONECT N8 3 C8N C9 C7 CONECT C9 3 N8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 2 C10 H11 CONECT C7 4 N8 C1 1HC7 2HC7 CONECT C1 4 C7 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 1H8N 1 C8N CONECT 2H8N 1 C8N CONECT 3H8N 1 C8N CONECT H9 1 C9 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1 1 C1 END HET NYP 26 HETNAM NYP N-[(E)-METHYL](PHENYL)-N-[(E)-2-PROPENYLIDENE] HETNAM 2 NYP METHANAMINIUM FORMUL NYP C11 H14 N1 RESIDUE NZH 24 CONECT N 31HN 2HN CA CONECT CA 4 N HA C CB CONECT CB 4 CA 1HB 2HB CG CONECT CG 3 CB CD2 ND1 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 H O 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT H 1 C CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 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- HETNAM 2 NZH YL]PROPANAL FORMUL NZH C7 H9 N7 O1 RESIDUE NZQ 82 CONECT AOP1 1AP2* CONECT AP2* 4AOP1 AOP2 AOP3 AO2* CONECT AOP2 2AP2* HAK CONECT AOP3 2AP2* HAJ CONECT AO2* 2AP2* AC2* CONECT AC2* 4AO2* AC3* AC1* HA' CONECT AC3* 4AC2* AO3* AC4* HAA CONECT AO3* 2AC3* HAC CONECT AC1* 4AC2* AN9 AO4* HAB CONECT AN9 3AC1* AC8 AC4 CONECT AC8 3AN9 AN7 HAE CONECT AN7 2AC8 AC5 CONECT AC5 3AN7 AC4 AC6 CONECT AC4 3AN9 AC5 AN3 CONECT AN3 2AC4 AC2 CONECT AC2 3AN3 AN1 HAF CONECT AN1 2AC2 AC6 CONECT AC6 3AC5 AN1 AN6 CONECT AN6 3AC6 1HA' 2HA' CONECT AO4* 2AC1* AC4* CONECT AC4* 4AC3* AO4* AC5* HAD CONECT AC5* 4AC4* AO5* 1HAA 2HAA CONECT AO5* 2AC5* AP CONECT AP 4AO5* AO1 AO2 O3 CONECT AO1 1AP CONECT AO2 2AP HAL CONECT O3 2AP NP CONECT NP 4 O3 NO1 NO2 NO5* CONECT NO1 1NP CONECT NO2 2NP HNK CONECT NO5* 2NP NC5* CONECT NC5* 4NO5* NC4* 1HN' 2HN' CONECT NC4* 4NC5* NO4* NC3* HN' CONECT NO4* 2NC4* NC1* CONECT NC1* 4NO4* NC2* NN1 HNB CONECT NC2* 4NC1* NO2* NC3* HNC CONECT NO2* 2NC2* HND CONECT NC3* 4NC4* NC2* NO3* HNA CONECT NO3* 2NC3* HNE CONECT NN1 3NC1* NC2 NC6 CONECT NC2 3NN1 NC3 HNF CONECT NC3 3NC2 NC7 NC4 CONECT NC7 3NC3 NN7 NO7 CONECT NN7 3NC7 1HNB 2HNB CONECT NO7 1NC7 CONECT NC4 4NC3 NC5 1HNA 2HNA CONECT NC5 4NC4 NO5 NC6 HNG CONECT NO5 2NC5 HNH CONECT NC6 4NN1 NC5 NO6 HC6 CONECT NO6 2NC6 HO6 CONECT HA' 1AC2* CONECT HAA 1AC3* CONECT HAB 1AC1* CONECT HAC 1AO3* CONECT HAD 1AC4* CONECT HAE 1AC8 CONECT HAF 1AC2 CONECT 1HA' 1AN6 CONECT 2HA' 1AN6 CONECT 1HAA 1AC5* CONECT 2HAA 1AC5* CONECT 1HN' 1NC5* CONECT 2HN' 1NC5* CONECT HN' 1NC4* CONECT HNA 1NC3* CONECT HNB 1NC1* CONECT HNC 1NC2* CONECT HND 1NO2* CONECT HNE 1NO3* CONECT HNF 1NC2 CONECT 1HNA 1NC4 CONECT 2HNA 1NC4 CONECT 1HNB 1NN7 CONECT 2HNB 1NN7 CONECT HNG 1NC5 CONECT HNH 1NO5 CONECT HAL 1AO2 CONECT HNK 1NO2 CONECT HAK 1AOP2 CONECT HAJ 1AOP3 CONECT HC6 1NC6 CONECT HO6 1NO6 END HET NZQ 82 HETNAM NZQ 5,6-DIHYDROXY-NADP FORMUL NZQ C21 H32 N7 O19 P3 RESIDUE O 1 CONECT O 0 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 C24 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C22 N3 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 H23 1 C23 CONECT H22 1 C22 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 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- HETNAM 2 O16 TETRAHYDROPHTHALAZIN-6-YL)-5-[(E)-2-PHENYLVINYL]-3H- HETNAM 3 O16 TETRAAZOL-2-IUM FORMUL O16 C24 H16 N7 O2 S1 1+ RESIDUE O1C 84 CONECT C5 3 C10 C6 C4 CONECT C10 3 C5 C1 C19 CONECT C1 4 C10 C2 H1 O1 CONECT C2 4 C1 C28 H2 C3 CONECT C3 4 C2 C4 H3 O2 CONECT C4 4 C5 C3 1H4 2H4 CONECT C6 3 C5 H6 C7 CONECT C7 3 C6 H7 C8 CONECT C8 3 C7 C9 C14 CONECT C14 4 C8 C13 H14 C15 CONECT C13 4 C14 C12 C18 C17 CONECT C12 4 C13 C11 1H12 2H12 CONECT C11 4 C12 C9 1H11 2H11 CONECT C9 4 C8 C11 1H9 2H9 CONECT C15 4 C14 1H15 2H15 C16 CONECT C16 4 C15 1H16 2H16 C17 CONECT C17 4 C13 C16 H17 C20 CONECT C19 3 C10 1H19 2H19 CONECT O2 2 C3 HO2 CONECT O1 2 C1 HO1 CONECT C20 4 C17 H20 C21 C22 CONECT C22 4 C20 1H22 2H22 C23 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C23 4 C22 1H23 2H23 C24 CONECT C24 4 C23 1H24 2H24 C25 CONECT C25 4 C24 O25 C27 C26 CONECT O25 2 C25 H25 CONECT C27 4 C25 1H27 2H27 3H27 CONECT C26 4 C25 1H26 2H26 3H26 CONECT C28 4 C2 C29 1H28 2H28 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 4 C29 O31 1H30 2H30 CONECT O31 2 C30 H31 CONECT H31 1 O31 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H6 1 C6 CONECT H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H25 1 O25 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H3 1 C3 CONECT HO2 1 O2 END HET O1C 84 HETSYN O1C 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-(3- HETSYN 2 O1C HYDROXYPROPYL)-,(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 O5* O2P O3P O1P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 C6 3 N1 C5 H6 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 1HN4 2HN4 CONECT C5 3 C6 C4 H5 CONECT C2* 4 C1* C3* O2* H2* CONECT O2* 2 C2* 2HO* CONECT C3* 4 C4* C2* 1H3* 2H3* CONECT O3P 2 P 3HOP CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H3* 1 C3* CONECT 2H3* 1 C3* CONECT H2* 1 C2* CONECT 2HO* 1 O2* END HET O2C 34 HETNAM O2C 3'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE FORMUL O2C C9 H14 N3 O7 P1 RESIDUE O4M 13 CONECT MN 4 O1 O2 O3 O4 CONECT O4 3MN 1HO4 2HO4 CONECT O3 3MN 1HO3 2HO3 CONECT O2 3MN 1HO2 2HO2 CONECT O1 3MN 1HO1 2HO1 CONECT 1HO4 1 O4 CONECT 2HO4 1 O4 CONECT 1HO3 1 O3 CONECT 2HO3 1 O3 CONECT 1HO2 1 O2 CONECT 2HO2 1 O2 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 END HET O4M 13 HETNAM O4M MANGANESE TETRAHYDRATE ION FORMUL O4M H8 O4 MN1 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 1H2 2H2 CONECT C3 3 O3 C2 C4 CONECT C4 3 O4 O5 C3 CONECT HO5 1 O5 CONECT 1H2 1 C2 CONECT 2H2 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 1HB1 2HB1 CONECT CB2 4 CA 1HB2 2HB2 3HB2 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 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 3HB2 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 2HOA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* 4H* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* O3* C2* 3H* CONECT O3* 2 C3* 3HO* CONECT C2* 4 C3* O2* C1* 2H* CONECT O2* 2 C2* 2HO* CONECT C1* 4 O4* C2* N9 1H* 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 1H6 2H6 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 RO5* CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT RO2* 2RC2* RC6* CONECT RO5* 2 PB RC5* CONECT RC5* 4RO5* RC4* 1H5R 2H5R CONECT RC4* 4RC5* RO4* RC3* 4HR* CONECT RO4* 2RC4* RC1* CONECT RC3* 4RC4* RO3* RC2* 3HR* CONECT RO3* 2RC3* 3HOR CONECT RC2* 4RO2* RC3* RC1* 2HR* CONECT RC1* 4RO4* RC2* RO1* 1HR* CONECT RO1* 2RC1* 1HOR CONECT RC6* 3RO2* RO6* RC7* CONECT RO6* 1RC6* CONECT RC7* 4RC6* 1H7R 2H7R 3H7R CONECT H2 1 C2 CONECT 1H6 1 N6 CONECT 2H6 1 N6 CONECT H8 1 C8 CONECT 1H* 1 C1* CONECT 2H* 1 C2* CONECT 2HO* 1 O2* CONECT 3H* 1 C3* CONECT 3HO* 1 O3* CONECT 4H* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 1H5R 1RC5* CONECT 2H5R 1RC5* CONECT 1HOR 1RO1* CONECT 1HR* 1RC1* CONECT 3HOR 1RO3* CONECT 2HR* 1RC2* CONECT 3HR* 1RC3* CONECT 4HR* 1RC4* CONECT 1H7R 1RC7* CONECT 2H7R 1RC7* CONECT 3H7R 1RC7* 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 H11 1 N11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H20 1 O20 CONECT H12 1 N12 CONECT H16 1 O16 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 1H15 2H15 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 HO1 1 O1 CONECT HC6 1 C6 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HC13 1 C13 CONECT HC14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 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 1HAH 2HAH 3HAH 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 1HAF 2HAF 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 1HAH 1 CAH CONECT 2HAH 1 CAH CONECT 3HAH 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 1HAF 1 CAF CONECT 2HAF 1 CAF CONECT HAM 1 OAM CONECT HAO 1 NAO CONECT HAT 1 CAT CONECT HAX 1 CAX CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW END HET OAN 44 HETNAM OAN O-(2-ACETAMIDO-2-DEOXY D-GLUCOPYRANOSYLIDENE) AMINO-N- HETNAM 2 OAN PHENYLCARBAMATE FORMUL OAN C15 H19 N3 O7 RESIDUE OAP 73 CONECT C1 4 C2 S11 1H1 2H1 CONECT C2 4 C1 C3 N21 H2 CONECT C3 4 C2 C31 1H3 2H3 CONECT C31 4 C3 C32 1H31 2H31 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 1H17 2H17 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 C22 O21 CONECT O21 1 C21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT HO3 1 O32 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 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 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 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- HETNAM 2 OAP (PHENYLMETHYL)PHENYLTHIO]PENTANOIC ACID FORMUL OAP C31 H37 N1 O3 S1 RESIDUE OAR 27 CONECT OH1 2 C6 HO1 CONECT N1 3 C1 1HN1 2HN1 CONECT N2 3 C4 C5 HN2 CONECT N3 2 C5 HN3 CONECT N4 3 C5 1HN4 2HN4 CONECT C1 4 N1 C2 C6 H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 N2 C3 1H4 2H4 CONECT C5 3 N2 N3 N4 CONECT C6 4 OH1 C1 1H6 2H6 CONECT HO1 1 OH1 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 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 H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA OG 1HB 2HB CONECT OG 2 CB C1A CONECT C 3 CA O OXT CONECT O 1 C CONECT C2A 4 C1A 1HC2 2HC2 3HC2 CONECT C1A 3 OG C2A OAC CONECT OAC 1 C1A CONECT OXT 2 C HXT CONECT HN2 1 N CONECT H 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HC2 1 C2A CONECT 2HC2 1 C2A CONECT 3HC2 1 C2A 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 H6 1 C6 CONECT H18 1 O18 CONECT H13 1 N13 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H12 1 O12 END HET OBA 22 HETNAM OBA 2-(OXALYL-AMINO)-BENZOIC ACID FORMUL OBA C9 H7 N1 O5 RESIDUE OBE 41 CONECT C1 4 N1 C2 H1 C7 CONECT C2 4 C1 C15 H2 C3 CONECT C3 4 C2 H3 O1 C4 CONECT C4 4 C3 1H4 2H4 C5 CONECT C5 4 C4 H5 N1 C6 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C1 C6 1H7 2H7 CONECT C8 3 O1 O2 C9 CONECT C9 3 C8 C14 C10 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 1H16 2H16 3H16 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 H2 1 C2 CONECT H3 1 C3 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT HO5 1 O5 CONECT H10 1 C10 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT H1 1 C1 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HN1 1 N1 END HET OBE 41 HETSYN OBE META-OXYBENZOYLECGONINE HETNAM OBE 3-(3-HYDROXY-BENZOYLOXY)-8-METHYL-8-AZA-BICYCLO[3.2.1] HETNAM 2 OBE OCTANE-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 C12 C10 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 1H8 2H8 CONECT O2 2 C8 C7 CONECT C7 4 O2 N2 1H7 2H7 CONECT N2 3 C7 C5 C4 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 H12 1 C12 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H10 1 C10 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H4 1 C4 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 1H2 2H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 C10 O5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 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 1H12 2H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 O14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C19 4 C10 O19 1H19 2H19 CONECT C20 3 C17 C21 C22 CONECT C21 4 C20 O21 1H21 2H21 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' 1H6' 2H6' 3H6' 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H21 1 C21 CONECT 2H21 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 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 3H6' 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 HX1 CX6 CONECT CX2 3 CX1 CX7 CX3 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 CX12 CONECT CX8 3 CX7 CX9 HX8 CONECT CX9 3 CX8 CX10 HX9 CONECT CX10 3 CX9 CX11 HX10 CONECT CX11 3CX10 CX12 HX11 CONECT CX12 3 CX7 CX11 OH CONECT OH 2CX12 HOH CONECT SX1 3 CX3 OX1 OX2 CONECT OX1 1 SX1 CONECT OX2 2 SX1 HX2 CONECT HOH 1 OH CONECT HX11 1CX11 CONECT HX10 1CX10 CONECT HX9 1 CX9 CONECT HX8 1 CX8 CONECT HX1 1 CX1 CONECT HX6 1 CX6 CONECT HX5 1 CX5 CONECT HX4 1 CX4 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 53 CONECT O4 1 C11 CONECT C11 3 O4 O3 C10 CONECT O3 2 C11 H3 CONECT C10 4 C11 C9 1H10 2H10 CONECT C9 4 C10 C8 1H9C 2H9C CONECT C8 4 C9 C7 C3 H8 CONECT C7 4 C8 S6 1H7C 2H7C CONECT C5 4 C4 S6 1H5C 2H5C CONECT C3 4 C8 C2 C4 HA CONECT C2 4 C3 C1 1H2C 2H2C 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 1HEC 2HEC CONECT CD 4 CE CG 1HDC 2HDC CONECT CG 4 CD CB 1HGC 2HGC CONECT CB 4 CG CA 1HBC 2HBC CONECT CA 4 CB N C HB CONECT N 3 CA 1HN 2HN CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT S6 3 C7 C5 O5 CONECT O5 2 S6 H5 CONECT H3 1 O3 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT H8 1 C8 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT HA 1 C3 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT H2 1 O2 CONECT 1HEC 1 CE CONECT 2HEC 1 CE CONECT 1HDC 1 CD CONECT 2HDC 1 CD CONECT 1HGC 1 CG CONECT 2HGC 1 CG CONECT 1HBC 1 CB CONECT 2HBC 1 CB CONECT HB 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT H5 1 O5 CONECT HXT 1 OXT END HET OBS 53 HETSYN OBS 2-AMINO-6-[5-(2-CARBOXY-ETHYL)-4-CARBOXYMETHYL-1-OXO- HETSYN 2 OBS TETRAHYDRO-1LAMBDA4-THIOPYRAN-3-YLIDENEAMINO]-HEXANOIC HETSYN 3 OBS ACID HETNAM OBS (Z)-N^6-[(4S,5R)-5-(2-CARBOXYETHYL)-4-(CARBOXYMETHYL)- HETNAM 2 OBS 1-HYDROXYDIHYDRO-2H-THIOPYRANIUM-3(4H)-YLIDENE]-L- HETNAM 3 OBS LYSINE FORMUL OBS C16 H27 N2 O7 S1 RESIDUE OC1 4 CONECT CA 1 O1 CONECT O1 3CA 1HO1 2HO1 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 END HET OC1 4 HETNAM OC1 CALCIUM ION, 1 WATER COORDINATED FORMUL OC1 H2 O1 CA1 2+ RESIDUE OC2 7 CONECT CA 2 O1 O2 CONECT O1 3CA 1HO1 2HO1 CONECT O2 3CA 3HO1 4HO1 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 CONECT 3HO1 1 O2 CONECT 4HO1 1 O2 END HET OC2 7 HETNAM OC2 CALCIUM ION, 2 WATERS COORDINATED FORMUL OC2 H4 O2 CA1 2+ RESIDUE OC3 10 CONECT CA 3 O1 O2 O3 CONECT O1 3CA 1HO1 2HO1 CONECT O2 3CA 1HO2 2HO2 CONECT O3 3CA 1HO3 2HO3 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 CONECT 1HO2 1 O2 CONECT 2HO2 1 O2 CONECT 1HO3 1 O3 CONECT 2HO3 1 O3 END HET OC3 10 HETNAM OC3 CALCIUM ION, 3 WATERS COORDINATED FORMUL OC3 H6 O3 CA1 2+ RESIDUE OC4 13 CONECT CA 4 O1 O2 O3 O4 CONECT O1 3CA 1HO1 2HO1 CONECT O2 3CA 1HO2 2HO2 CONECT O3 3CA 1HO3 2HO3 CONECT O4 3CA 1HO4 2HO4 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 CONECT 1HO2 1 O2 CONECT 2HO2 1 O2 CONECT 1HO3 1 O3 CONECT 2HO3 1 O3 CONECT 1HO4 1 O4 CONECT 2HO4 1 O4 END HET OC4 13 HETNAM OC4 CALCIUM ION, 4 WATERS COORDINATED FORMUL OC4 H8 O4 CA1 2+ RESIDUE OC5 16 CONECT CA 5 O1 O2 O3 O4 O5 CONECT O1 3CA 1HO1 2HO1 CONECT O2 3CA 1HO2 2HO2 CONECT O3 3CA 1HO3 2HO3 CONECT O4 3CA 1HO4 2HO4 CONECT O5 3CA 1HO5 2HO5 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 CONECT 1HO2 1 O2 CONECT 2HO2 1 O2 CONECT 1HO3 1 O3 CONECT 2HO3 1 O3 CONECT 1HO4 1 O4 CONECT 2HO4 1 O4 CONECT 1HO5 1 O5 CONECT 2HO5 1 O5 END HET OC5 16 HETNAM OC5 CALCIUM ION, 5 WATERS COORDINATED FORMUL OC5 H10 O5 CA1 2+ RESIDUE OC6 19 CONECT CA 6 O1 O2 O3 O4 O5 O6 CONECT O1 3CA 1HO1 2HO1 CONECT O2 3CA 1HO2 2HO2 CONECT O3 3CA 1HO3 2HO3 CONECT O4 3CA 1HO4 2HO4 CONECT O5 3CA 1HO5 2HO5 CONECT O6 3CA 1HO6 2HO6 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 CONECT 1HO2 1 O2 CONECT 2HO2 1 O2 CONECT 1HO3 1 O3 CONECT 2HO3 1 O3 CONECT 1HO4 1 O4 CONECT 2HO4 1 O4 CONECT 1HO5 1 O5 CONECT 2HO5 1 O5 CONECT 1HO6 1 O6 CONECT 2HO6 1 O6 END HET OC6 19 HETNAM OC6 CALCIUM ION, 6 WATERS COORDINATED FORMUL OC6 H12 O6 CA1 2+ RESIDUE OC7 22 CONECT CA 7 O1 O2 O3 O4 O5 O6 O7 CONECT O1 3CA 1HO1 2HO1 CONECT O2 3CA 1HO2 2HO2 CONECT O3 3CA 1HO3 2HO3 CONECT O4 3CA 1HO4 2HO4 CONECT O5 3CA 1HO5 2HO5 CONECT O6 3CA 1HO6 2HO6 CONECT O7 3CA 1HO7 2HO7 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 CONECT 1HO2 1 O2 CONECT 2HO2 1 O2 CONECT 1HO3 1 O3 CONECT 2HO3 1 O3 CONECT 1HO4 1 O4 CONECT 2HO4 1 O4 CONECT 1HO5 1 O5 CONECT 2HO5 1 O5 CONECT 1HO6 1 O6 CONECT 2HO6 1 O6 CONECT 1HO7 1 O7 CONECT 2HO7 1 O7 END HET OC7 22 HETNAM OC7 CALCIUM ION, 7 WATERS COORDINATED FORMUL OC7 H14 O7 CA1 2+ RESIDUE OC8 25 CONECT CA 8 O1 O2 O3 O4 O5 O6 O7 O8 CONECT O1 3CA 1HO1 2HO1 CONECT O2 3CA 1HO2 2HO2 CONECT O3 3CA 1HO3 2HO3 CONECT O4 3CA 1HO4 2HO4 CONECT O5 3CA 1HO5 2HO5 CONECT O6 3CA 1HO6 2HO6 CONECT O7 3CA 1HO7 2HO7 CONECT O8 3CA 1HO8 2HO8 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 CONECT 1HO2 1 O2 CONECT 2HO2 1 O2 CONECT 1HO3 1 O3 CONECT 2HO3 1 O3 CONECT 1HO4 1 O4 CONECT 2HO4 1 O4 CONECT 1HO5 1 O5 CONECT 2HO5 1 O5 CONECT 1HO6 1 O6 CONECT 2HO6 1 O6 CONECT 1HO7 1 O7 CONECT 2HO7 1 O7 CONECT 1HO8 1 O8 CONECT 2HO8 1 O8 END HET OC8 25 HETNAM OC8 CALCIUM ION, 8 WATERS COORDINATED FORMUL OC8 H16 O8 CA1 2+ RESIDUE OC9 27 CONECT CAA 4 CAC 1HAA 2HAA 3HAA CONECT CAC 4 CAA CAE 1HAC 2HAC CONECT CAE 4 CAC CAG 1HAE 2HAE CONECT CAG 4 CAE CAI 1HAG 2HAG CONECT CAI 4 CAG CAH 1HAI 2HAI CONECT CAH 4 CAI CAF 1HAH 2HAH CONECT CAF 4 CAH CAD 1HAF 2HAF CONECT CAD 4 CAF OAB 1HAD 2HAD CONECT OAB 2 CAD HAB CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 3HAA 1 CAA CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 1HAE 1 CAE CONECT 2HAE 1 CAE CONECT 1HAG 1 CAG CONECT 2HAG 1 CAG CONECT 1HAI 1 CAI CONECT 2HAI 1 CAI CONECT 1HAH 1 CAH CONECT 2HAH 1 CAH CONECT 1HAF 1 CAF CONECT 2HAF 1 CAF CONECT 1HAD 1 CAD CONECT 2HAD 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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 1H8 2H8 3H8 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 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 1HAA 2HAA 3HAA CONECT CAB 4 CAA CAC 1HAB 2HAB CONECT CAC 4 CAB CAD 1HAC 2HAC CONECT CAD 4 CAC CAE 1HAD 2HAD CONECT CAE 4 CAD CAF 1HAE 2HAE CONECT CAF 4 CAE CAG 1HAF 2HAF CONECT CAG 4 CAF CAH 1HAG 2HAG CONECT CAH 3 CAG OAK OAI CONECT OAI 1 CAH CONECT OAK 2 CAH CAP CONECT CAP 4 OAK CAQ HAP CAO CONECT CAQ 4 CAP CAR 1HAQ 2HAQ CONECT CAR 3 CAQ OAL OAS CONECT OAL 2 CAR HAL CONECT OAS 1 CAR CONECT CAO 4 CAP 1HAO 2HAO NAN CONECT NAN 4 CAO CAT CAJ CAM CONECT CAT 4 NAN 1HAT 2HAT 3HAT CONECT CAJ 4 NAN 1HAJ 2HAJ 3HAJ CONECT CAM 4 NAN 1HAM 2HAM 3HAM CONECT HAL 1 OAL CONECT 1HAQ 1 CAQ CONECT 2HAQ 1 CAQ CONECT HAP 1 CAP CONECT 1HAG 1 CAG CONECT 2HAG 1 CAG CONECT 1HAF 1 CAF CONECT 2HAF 1 CAF CONECT 1HAE 1 CAE CONECT 2HAE 1 CAE CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 3HAA 1 CAA CONECT 1HAO 1 CAO CONECT 2HAO 1 CAO CONECT 1HAT 1 CAT CONECT 2HAT 1 CAT CONECT 3HAT 1 CAT CONECT 1HAJ 1 CAJ CONECT 2HAJ 1 CAJ CONECT 3HAJ 1 CAJ CONECT 1HAM 1 CAM CONECT 2HAM 1 CAM CONECT 3HAM 1 CAM END HET OCB 50 HETSYN OCB 3-CARBOXY-N,N,N-TRIMETHYL-2-(OCTANOYLOXY)PROPAN-1- HETSYN 2 OCB AMINIUM HETNAM OCB OCTANOYLCARNITINE FORMUL OCB C15 H30 N1 O4 RESIDUE OCC 85 CONECT C5 3 C10 C6 C4 CONECT C10 3 C5 C1 C19 CONECT C1 4 C10 C2 H1 O1 CONECT C2 4 C1 O28 H2 C3 CONECT C3 4 C2 C4 H3 O2 CONECT C4 4 C5 C3 1H4 2H4 CONECT C6 3 C5 H6 C7 CONECT C7 3 C6 H7 C8 CONECT C8 3 C7 C9 C14 CONECT C14 4 C8 C13 H14 C15 CONECT C13 4 C14 C12 C18 C17 CONECT C12 4 C13 C11 1H12 2H12 CONECT C11 4 C12 C9 1H11 2H11 CONECT C9 4 C8 C11 1H9 2H9 CONECT C15 4 C14 1H15 2H15 C16 CONECT C16 4 C15 1H16 2H16 C17 CONECT C17 4 C13 C16 H17 C20 CONECT C19 3 C10 1H19 2H19 CONECT O2 2 C3 HO2 CONECT O1 2 C1 HO1 CONECT C20 4 C17 H20 C21 C22 CONECT C22 4 C20 1H22 2H22 C23 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C23 4 C22 1H23 2H23 C24 CONECT C24 4 C23 1H24 2H24 C25 CONECT C25 4 C24 O25 C27 C26 CONECT O25 2 C25 H25 CONECT C27 4 C25 1H27 2H27 3H27 CONECT C26 4 C25 1H26 2H26 3H26 CONECT O28 2 C2 C29 CONECT C29 4 O28 C30 1H29 2H29 CONECT C30 4 C29 C31 1H30 2H30 CONECT C31 4 C30 O32 1H31 2H31 CONECT O32 2 C31 H32 CONECT H32 1 O32 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H6 1 C6 CONECT H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H25 1 O25 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H3 1 C3 CONECT HO2 1 O2 END HET OCC 85 HETSYN OCC 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-(3- HETSYN 2 OCC HYDROXYPROPOXY)-,(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 H10 1 C10 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HN2 1 N2 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 3CO 1HO1 2HO1 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 END HET OCL 4 HETNAM OCL COBALT ION, 1 WATER COORDINATED FORMUL OCL H2 O1 CO1 2+ RESIDUE OCM 10 CONECT CO 3 O1 O2 O3 CONECT O1 3CO 1HO1 2HO1 CONECT O2 3CO 1HO2 2HO2 CONECT O3 3CO 1HO3 2HO3 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 CONECT 1HO2 1 O2 CONECT 2HO2 1 O2 CONECT 1HO3 1 O3 CONECT 2HO3 1 O3 END HET OCM 10 HETNAM OCM COBALT ION, 3 WATERS COORDINATED FORMUL OCM H6 O3 CO1 2+ RESIDUE OCN 7 CONECT CO 2 O1 O2 CONECT O1 3CO 1HO1 2HO1 CONECT O2 3CO 3HO1 4HO1 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 CONECT 3HO1 1 O2 CONECT 4HO1 1 O2 END HET OCN 7 HETNAM OCN COBALT ION, 2 WATERS COORDINATED FORMUL OCN H4 O2 CO1 2+ RESIDUE OCO 19 CONECT CO 6 O1 O2 O3 O4 O5 O6 CONECT O1 3CO 1HO1 2HO1 CONECT O2 3CO 1HO2 2HO2 CONECT O3 3CO 1HO3 2HO3 CONECT O4 3CO 1HO4 2HO4 CONECT O5 3CO 1HO5 2HO5 CONECT O6 3CO 1HO6 2HO6 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 CONECT 1HO2 1 O2 CONECT 2HO2 1 O2 CONECT 1HO3 1 O3 CONECT 2HO3 1 O3 CONECT 1HO4 1 O4 CONECT 2HO4 1 O4 CONECT 1HO5 1 O5 CONECT 2HO5 1 O5 CONECT 1HO6 1 O6 CONECT 2HO6 1 O6 END HET OCO 19 HETNAM OCO COBALT ION,6 WATERS COORDINATED FORMUL OCO H12 O6 CO1 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 1H1 2H1 CONECT C2 4 O5 C1 C3 H2 CONECT C3 4 O3 C2 1H3 2H3 CONECT C4 4 P1 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT C12 3 O3 O7 N1 CONECT N1 3 C12 C13 HN1 CONECT C13 4 N1 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 1H20 2H20 3H20 CONECT C22 3 O5 O6 N2 CONECT N2 3 C22 C23 HN2 CONECT C23 4 N2 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 4 C29 1H30 2H30 3H30 CONECT HO2 1 O2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT HN1 1 N1 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT HN2 1 N2 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 END HET OCP 98 HETNAM OCP OCTYL-PHOSPHINIC ACID 1,2-BIS-OCTYLCARBAMOYLOXY-ETHYL HETNAM 2 OCP ESTER FORMUL OCP C29 H59 N2 O7 P1 RESIDUE OCS 17 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA SG 1HB 2HB 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD2 1 OD2 CONECT HXT 1 OXT END HET OCS 17 HETNAM OCS CYSTEINESULFONIC ACID FORMUL OCS C3 H7 N1 O5 S1 RESIDUE OCT 26 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 1H8 2H8 3H8 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 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 2HC CONECT C3 4 C2 C4 1HC3 2HC3 CONECT C4 4 C3 C7 1HC4 2HC4 CONECT C7 4 C4 C10 1HC7 2HC7 CONECT C10 3 C7 N11 O15 CONECT N11 3 C10 C12 1HN1 CONECT C12 4 N11 C13 C16 1HC2 CONECT C13 3 C12 O18 O29 CONECT N14 3 C2 1H14 2H14 CONECT O15 1 C10 CONECT C16 4 C12 S17 1H16 2H16 CONECT S17 2 C16 17HS CONECT O18 1 C13 CONECT O19 2 C1 1HO9 CONECT O20 1 C1 CONECT C30 4 C31 C32 O29 3HC0 CONECT C31 3 C30 O42 O43 CONECT C32 4 C30 C33 C37 3HC2 CONECT C33 4 C32 1H33 2H33 3H33 CONECT C37 4 C32 1H37 2H37 3H37 CONECT O42 1 C31 CONECT O43 2 C31 4HO3 CONECT O29 2 C13 C30 CONECT 2HC 1 C2 CONECT 1HO9 1 O19 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 1H14 1 N14 CONECT 2H14 1 N14 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 1HN1 1 N11 CONECT 1HC2 1 C12 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 17HS 1 S17 CONECT 3HC0 1 C30 CONECT 3HC2 1 C32 CONECT 4HO3 1 O43 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 END HET OCV 48 HETSYN OCV L-D-(A-AMINOADIPOYL)-L-CYSTEINE D-A-HYDROXYISOVALERYL HETSYN 2 OCV ESTER HETNAM OCV N6-[(1R)-2-{[(1R)-1-CARBOXY-2-METHYLPROPYL]OXY}-1- HETNAM 2 OCV (MERCAPTOMETHYL)-2-OXOETHYL]-6-OXO-D-LYSINE FORMUL OCV C14 H24 N2 O7 S1 RESIDUE OCY 21 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA SG 1HB 2HB CONECT SG 2 CB CD CONECT CD 4 SG CE 1HD 2HD CONECT CE 4 CD OZ 1HE 2HE CONECT OZ 2 CE HOZ CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT HOZ 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 1HN 2HN CONECT CA 4 N CB C 1HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG 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 1HA2 CONECT CB2 4 CA2 CG2 1HB2 2HB2 CONECT CG2 4 CB2 CD2 1HG2 2HG2 CONECT CD2 4 NE2 CG2 1HD2 2HD2 CONECT C2 3 CA2 O2 OXT CONECT O2 1 C2 CONECT OXT 2 C2 HXT CONECT HXT 1 OXT CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HA 1 CA CONECT 1HA2 1 CA2 END HET ODA 32 HETNAM ODA 9-AMINO-6,10-DIOXO-OCTAHYDRO-PYRIDAZINO[1,2-A][1,2] HETNAM 2 ODA DIAZEPINE-1-CARBOXYLIC ACID FORMUL ODA C10 H15 N3 O4 RESIDUE ODD 52 CONECT O2 1 C1 CONECT C1 3 O2 C2 O1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 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 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HO1 1 O1 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 HAA CAC CONECT CAC 4 OAA 1HAC 2HAC CAE CONECT CAE 4 CAC 1HAE 2HAE CAG CONECT CAG 4 CAE 1HAG 2HAG CAI CONECT CAI 4 CAG 1HAI 2HAI CAJ CONECT CAJ 4 CAI 1HAJ 2HAJ CAH CONECT CAH 4 CAJ 1HAH 2HAH CAF CONECT CAF 4 CAH 1HAF 2HAF CAD CONECT CAD 4 CAF 1HAD 2HAD OAB CONECT OAB 2 CAD HAB CONECT HAA 1 OAA CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 1HAE 1 CAE CONECT 2HAE 1 CAE CONECT 1HAG 1 CAG CONECT 2HAG 1 CAG CONECT 1HAI 1 CAI CONECT 2HAI 1 CAI CONECT 1HAJ 1 CAJ CONECT 2HAJ 1 CAJ CONECT 1HAH 1 CAH CONECT 2HAH 1 CAH CONECT 1HAF 1 CAF CONECT 2HAF 1 CAF CONECT 1HAD 1 CAD CONECT 2HAD 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 77 CONECT AOP1 1AP2* CONECT AP2* 4AOP1 AOP2 AOP3 AO2* CONECT AOP2 2AP2* 2HOP CONECT AOP3 2AP2* 3HOP CONECT AO2* 2AP2* AC2* CONECT AC2* 4AO2* AH2* AC3* AC1* CONECT AC3* 4AC2* AH3* AO3* AC4* CONECT AO3* 2AC3* AHO3 CONECT AC1* 4AC2* AH1* AN9 AO4* CONECT AN9 3AC1* AC8 AC4 CONECT AC8 3AN9 AH8 AN7 CONECT AN7 2AC8 AC5 CONECT AC5 3AN7 AC4 AC6 CONECT AC4 3AN9 AC5 AN3 CONECT AN3 2AC4 AC2 CONECT AC2 3AN3 AH2 AN1 CONECT AN1 2AC2 AC6 CONECT AC6 3AC5 AN1 AN6 CONECT AN6 3AC6 AH62 AH61 CONECT AO4* 2AC1* AC4* CONECT AC4* 4AC3* AO4* AH4* AC5* CONECT AC5* 4AC4* AH51 AH52 AO5* CONECT AO5* 2AC5* AP CONECT AP 4AO5* AO1 AO2 O3 CONECT AO1 1AP CONECT AO2 2AP 2HOA CONECT O3 2AP NP CONECT NP 4 O3 NO1 NO2 NO5* CONECT NO1 1NP CONECT NO2 1NP CONECT NO5* 2NP NC5* CONECT NC5* 4NO5* NH51 NH52 NC4* CONECT NC4* 4NC5* NH4* NO4* NC3* CONECT NO4* 2NC4* NC1* CONECT NC1* 4NO4* NH1* NC2* NN1 CONECT NC2* 4NC1* NH2* NO2* NC3* CONECT NO2* 2NC2* NHO2 CONECT NC3* 4NC4* NC2* NH3* NO3* CONECT NO3* 2NC3* NHO3 CONECT NN1 3NC1* NC2 NC6 CONECT NC2 3NN1 NH2 NC3 CONECT NC3 4NC2 NC7 NC4 NH3 CONECT NC7 3NC3 NN7 NO7 CONECT NN7 3NC7 NH72 NH71 CONECT NO7 1NC7 CONECT NC4 3NC3 O99 NC5 CONECT O99 1NC4 CONECT NC5 3NC4 NH5 NC6 CONECT NC6 3NN1 NC5 NH6 CONECT 2HOP 1AOP2 CONECT 3HOP 1AOP3 CONECT AH2* 1AC2* CONECT AH3* 1AC3* CONECT AHO3 1AO3* CONECT AH1* 1AC1* CONECT AH8 1AC8 CONECT AH2 1AC2 CONECT AH62 1AN6 CONECT AH61 1AN6 CONECT AH4* 1AC4* CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT 2HOA 1AO2 CONECT NH51 1NC5* CONECT NH52 1NC5* CONECT NH4* 1NC4* CONECT NH1* 1NC1* CONECT NH2* 1NC2* CONECT NHO2 1NO2* CONECT NH3* 1NC3* CONECT NHO3 1NO3* CONECT NH2 1NC2 CONECT NH72 1NN7 CONECT NH71 1NN7 CONECT NH5 1NC5 CONECT NH6 1NC6 CONECT NH3 1NC3 END HET ODP 77 HETNAM ODP 4-OXO-NICOTINAMIDE-ADENINE DINUCLEOTIDE PHOSPHATE FORMUL ODP H28 C21 N7 O18 P3 RESIDUE ODS 20 CONECT N1 3 C2 C6 C CONECT C 2 N1 O CONECT O 1 C CONECT C2 4 N1 C3 1H2 2H2 CONECT C3 4 C2 N4 1H3 2H3 CONECT N4 3 C3 C5 CM CONECT CM 4 N4 1HM 2HM 3HM CONECT C5 4 N4 C6 1H5 2H5 CONECT C6 4 N1 C5 1H6 2H6 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 END HET ODS 20 HETNAM ODS 4-METHYLPIPERAZIN-1-YL CARBONYL GROUP FORMUL ODS C6 H11 N2 O1 RESIDUE ODT 50 CONECT O1 1 C1 CONECT C1 3 O1 C2 O2 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 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 1H17 2H17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 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 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HO2 1 O2 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 3MN1 MN2 CA1 CONECT O2 3MN1 MN2 MN3 CONECT O3 3MN1 MN3 CA1 CONECT O4 4MN2 MN3 MN4 CA1 CONECT CA1 3 O1 O3 O4 END HET OEC 9 HETNAM OEC OXYGEN EVOLVING SYSTEM FORMUL OEC O4 CA1 MN4 RESIDUE OES 35 CONECT C1 4 C2 1HC1 2HC1 3HC1 CONECT C2 4 C1 C3 1HC2 2HC2 CONECT C3 4 C2 C4 1HC3 2HC3 CONECT C4 4 C3 C5 1HC4 2HC4 CONECT C5 4 C4 C6 1HC5 2HC5 CONECT C6 4 C5 C7 1HC6 2HC6 CONECT C7 4 C6 C8 1HC7 2HC7 CONECT C8 4 C7 S2 1HC8 2HC8 CONECT S2 3 C8 C22 O2 CONECT C22 4 S2 C23 1H22 2H22 CONECT C23 4 C22 O3 1H23 2H23 CONECT O2 1 S2 CONECT O3 2 C23 1HO3 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 3HC1 1 C1 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1HO3 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 1H1 2H1 CONECT C2 4 C1 1H2 2H2 3H2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 END HET OET 7 HETNAM OET ETHYL GROUP FORMUL OET C2 H5 RESIDUE OF1 4 CONECT FE 1 O1 CONECT O1 3FE 1HO1 2HO1 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 END HET OF1 4 HETNAM OF1 FERROUS ION, 1 WATER COORDINATED FORMUL OF1 H2 O1 FE1 2+ RESIDUE OF2 5 CONECT FE1 1 O1 CONECT FE2 1 O1 CONECT O1 4FE1 FE2 1HO1 2HO1 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 END HET OF2 5 HETNAM OF2 2 FERRIC ION, 1 WATER COORDINATED FORMUL OF2 H2 O1 FE2 6+ RESIDUE OF3 4 CONECT FE 1 O1 CONECT O1 3FE 1HO1 2HO1 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 END HET OF3 4 HETNAM OF3 FERRIC ION, 1 WATER COORDINATED FORMUL OF3 H2 O1 FE1 3+ 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 N1 O2 F3 RESIDUE OFO 5 CONECT FE1 1 O CONECT O 2FE1 FE2 CONECT FE2 2 O OH CONECT OH 2FE2 HO CONECT HO 1 OH END HET OFO 5 HETNAM OFO HYDROXY DIIRON-OXO MOIETY FORMUL OFO H1 O2 FE2 RESIDUE OGA 15 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 O2' N1 CONECT C4 4 C5 N1 1H4C 2H4C CONECT C5 3 C4 O4 O3 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 H1 1 N1 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT H3 1 O3 CONECT H2 1 O2 END HET OGA 15 HETNAM OGA N-OXALYOLGLYCINE FORMUL OGA C4 H5 N1 O5 RESIDUE OGG 24 CONECT NB 31HNB 2HNB CC CONECT CC 3 NB OL CD CONECT OL 1 CC CONECT CD 4 CC 1HD 2HD OE CONECT OE 2 CD CF CONECT CF 4 OE 1HF 2HF CG CONECT CG 4 CF 1HG 2HG OH CONECT OH 2 CG CI CONECT CI 4 OH 1HI 2HI CJ CONECT CJ 3 CI OM NK CONECT OM 1 CJ CONECT NK 3 CJ 1HNK 2HNK CONECT 1HNB 1 NB CONECT 2HNB 1 NB CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HF 1 CF CONECT 2HF 1 CF CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HI 1 CI CONECT 2HI 1 CI CONECT 1HNK 1 NK CONECT 2HNK 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 OHE 8 CONECT C1 3 C2 1H1 2H1 CONECT C2 4 C1 O 1H2 2H2 CONECT O 2 C2 HO CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HO 1 O END HET OHE 8 HETNAM OHE HYDROXYETHYL GROUP FORMUL OHE C2 H5 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 H9 C10 C4 CONECT O4 1 C10 CONECT C10 3 C9 O4 C11 CONECT C17 3 C8B H17 C16 CONECT C16 3 C17 H16 C15 CONECT C15 3 C16 H15 C14 CONECT C14 3 C15 H14 C4B 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 H1 C8A CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C9 C3 C4A CONECT C4A 3 C4 C5 C8A CONECT C8A 3 C1 C4A C8 CONECT C8 3 C8A H8 C7 CONECT C7 3 C8 H7 C6 CONECT C6 3 C7 H6 C5 CONECT C5 3 C4A C6 H5 CONECT N1 3 C19 C20 C21 CONECT C20 4 N1 1H20 2H20 3H20 CONECT C24 4 C25 1H24 2H24 N2 CONECT N2 3 C24 C26 C23 CONECT C23 4 N2 1H23 2H23 C22 CONECT C22 4 C23 C21 1H22 2H22 CONECT C21 4 N1 C22 H21 C25 CONECT C25 4 C24 C21 1H25 2H25 CONECT C26 3 O6 N2 C27 CONECT C29 3 C28 H29 C4C CONECT C28 3 C29 C27 H28 CONECT C27 3 C26 C28 C34 CONECT C34 3 C27 C8C H34 CONECT C8C 3 C34 C33 C4C CONECT C4C 3 C29 C8C C30 CONECT C30 3 C4C H30 C31 CONECT C31 3 C30 H31 C32 CONECT C32 3 C31 H32 C33 CONECT C33 3 C8C C32 H33 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H9 1 C9 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT H21 1 C21 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 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 H5 1 C5 END HET OHH 84 HETNAM OHH 2-[3-({METHYL[1-(2-NAPHTHOYL)PIPERIDIN-4-YL]AMINO} HETNAM 2 OHH CARBONYL)-2-NAPHTHYL]-1-(1-NAPHTHYL)-2- HETNAM 3 OHH OXOETHYLPHOSPHONIC ACID FORMUL OHH C40 H35 N2 O6 P1 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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C1 C5 1H6 2H6 CONECT HN 1 N CONECT HXT 1 OXT CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 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 1H7 2H7 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 1H7 1 C7 CONECT 2H7 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 18 CONECT OXT 1 C CONECT C 3 OXT CA O CONECT O 1 C CONECT CA 4 C N 1HA CB CONECT N 3 CA HAC HAA CONECT CB 4 CA 1HB 2HB CG 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 1 CZ CONECT HAC 1 N CONECT HAA 1 N CONECT 1HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB END HET OHS 18 HETNAM OHS O-(CARBOXYSULFANYL)-4-OXO-L-HOMOSERINE FORMUL OHS C5 H5 N1 O6 S1 RESIDUE OHT 58 CONECT C10 4 C9 1H10 2H10 3H10 CONECT C9 4 C10 C8 1H9 2H9 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 1H23 2H23 CONECT C24 4 C23 N24 1H24 2H24 CONECT N24 3 C24 C25 C26 CONECT C25 4 N24 1H25 2H25 3H25 CONECT C26 4 N24 1H26 2H26 3H26 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 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 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 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 HO1 C1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 H2 C3 CONECT C3 3 C2 H3 C4 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 H5 C6 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 1H7 2H7 C8 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 H12 C13 C22 CONECT C13 3 C12 O4 N3 CONECT O4 1 C13 CONECT N3 3 C13 HN3 C14 CONECT C14 4 N3 1H14 2H14 C15 CONECT C15 4 C14 1H15 2H15 C16 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 H17 C18 CONECT C18 3 C17 H18 C19 CONECT C19 3 C18 O5 C20 CONECT O5 2 C19 HO5 CONECT C20 3 C19 H20 C21 CONECT C21 3 C16 C20 H21 CONECT C22 4 C12 1H22 2H22 C23 CONECT C23 4 C22 1H23 2H23 C24 CONECT C24 4 C23 1H24 2H24 3H24 CONECT C25 4 C10 1H25 2H25 C26 CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 H27 C28 CONECT C28 3 C27 H28 C29 CONECT C29 3 C28 H29 C30 CONECT C30 3 C29 H30 C31 CONECT C31 3 C26 C30 C32 CONECT C32 4 N1 C31 1H32 2H32 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H12 1 C12 CONECT HN3 1 N3 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO5 1 O5 CONECT H20 1 C20 CONECT H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H8 1 C8 CONECT H10 1 C10 END HET OI1 75 HETNAM OI1 3-(4-HYDROXYBENZYL)-2-[1-({[2-(4-HYDROXYPHENYL)ETHYL] HETNAM 2 OI1 AMINO}CARBONYL)BUTYL]-4-OXO-3,6,11,11A-TETRAHYDRO-4H- HETNAM 3 OI1 PYRAZINO[1,2-B]ISOQUINOLIN-2-IUM-1-OLATE FORMUL OI1 C32 H35 N3 O5 RESIDUE OIC 27 CONECT N 3 CA CD HN CONECT CA 4 N CB C HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD C4 HG CONECT CD 4 N CG C7 HD CONECT C4 4 CG C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 CD C6 1H7 2H7 CONECT HN 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 CG CONECT HD 1 CD CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 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 1H10 2H10 3H10 CONECT N 3 C10 C11 C15 CONECT C11 4 N C12 H11 C17 CONECT C17 4 C11 C16 1H17 2H17 CONECT C16 4 C17 C15 1H16 2H16 CONECT C15 4 N C16 H15 C14 CONECT C14 4 C15 C13 1H14 2H14 CONECT C13 4 C14 O2 H13 C12 CONECT C12 4 C11 C13 1H12 2H12 CONECT O2 2 C13 C7 CONECT C7 3 O2 C9 O3 CONECT O3 1 C7 CONECT C9 4 C7 C8 H9 C6 CONECT C8 4 C9 OH 1H8 2H8 CONECT OH 2 C8 HOH CONECT C6 3 C9 C5 C1 CONECT C5 3 C6 H5 C4 CONECT C4 3 C5 H4 C3 CONECT C3 3 C4 H3 C2 CONECT C2 3 C3 H2 C1 CONECT C1 3 C6 C2 H1 CONECT HOH 1 OH CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H9 1 C9 CONECT H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H14 1 C14 CONECT 2H14 1 C14 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- HETNAM 2 OIN HYDROXY-2-PHENYLPROPANOATE FORMUL OIN C17 H23 N1 O3 RESIDUE OIP 35 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 1H2* 2H2* 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 H2 1 C2 CONECT H8 1 C8 CONECT HN1 1 N1 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT *HO3 1 O3* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P 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 N9 C20 CONECT C20 4 C18 H20 S26 C21 CONECT C21 4 C20 1H21 2H21 C23 CONECT C23 3 C21 C28 C24 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 H2 C1 CONECT C11 3 C2 N13 O12 CONECT O12 1 C11 CONECT N13 3 C11 C14 H13 CONECT C14 4 N13 C15 H14 C19 CONECT C15 3 C14 O16 O17 CONECT O16 2 C15 H16 CONECT O17 1 C15 CONECT C19 4 C14 1H19 2H19 3H19 CONECT C1 4 C2 1H1 2H1 C3 CONECT C3 3 C1 C8 C4 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 H16 1 O16 CONECT H14 1 C14 CONECT H13 1 N13 CONECT H2 1 C2 CONECT HN9 1 N9 CONECT H20 1 C20 CONECT H26 1 S26 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H1 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 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 C1 C2 H1 CONECT C2 4 N1 C3 H2 C4 CONECT N2 3 C8 S1 C5 CONECT N3 2 C28 C24 CONECT C4 4 C2 C11 1H4 2H4 CONECT N4 3 C19 C6 C20 CONECT C5 4 N2 1H5 2H5 C3 CONECT C6 4 N4 C31 H4 H6 CONECT O1 2 HO1 C3 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 1H8 2H8 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 1H17 2H17 3H17 CONECT C18 4 C7 1H18 2H18 3H18 CONECT C19 4 N4 C1 H19 C21 CONECT C20 3 N4 N5 O5 CONECT C21 4 C19 C22 C23 H21 CONECT C22 4 C21 1H22 2H22 3H22 CONECT C23 4 C21 1H23 2H23 3H23 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 2H40 CONECT C10 4 N5 1H10 2H10 C24 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 1H25 2H25 3H25 CONECT H1 1 N1 CONECT H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H4 1 C6 CONECT H6 1 C6 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT H5 1 C31 CONECT H31 1 C31 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H34 1 C34 CONECT H32 1 C32 CONECT 2H40 1 C40 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H9 1 C9 CONECT HO7 1 O7 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 END HET OIS 94 HETSYN OIS OXIMINOARYLSULFONAMIDE HETNAM OIS (S)-N-((2S,3R)-3-HYDROXY-4-(4-((E)-(HYDROXYIMINO) HETNAM 2 OIS METHYL)-N-ISOBUTYLPHENYLSULFONAMIDO)-1-PHENYLBUTAN-2- HETNAM 3 OIS YL)-3-METHYL-2-(3-((2-METHYLTHIAZOL-4-YL)METHYL)-2- HETNAM 4 OIS OXOIMIDAZOLIDIN-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 1H3 2H3 CONECT C4 4 C3 C5 O4 1H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 O5 1H7 CONECT C8 4 C7 C9 O4 O6 CONECT C9 3 C8 C10 1H9 CONECT C10 3 C9 C11 C43 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 O6 1H12 CONECT C13 4 C12 C14 C42 1H13 CONECT C14 3 C13 C15 1H14 CONECT C15 3 C14 C16 1H15 CONECT C16 4 C15 C17 O7 1H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 O7 O8 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 O9 1H22 CONECT C23 4 C22 C24 O8 1H23 CONECT C24 4 C23 C25 O10 1H24 CONECT C25 3 C24 C26 C41 CONECT C26 4 C25 C27 O9 1H26 CONECT C27 4 C26 C28 O11 1H27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 4 C28 C30 C40 1H29 CONECT C30 4 C29 C31 O12 1H30 CONECT C31 4 C30 C32 C39 1H31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C33 C35 O12 O13 CONECT C35 4 C34 C36 1H35 2H35 CONECT C36 4 C35 C37 1H36 2H36 CONECT C37 4 C36 C38 1H37 2H37 CONECT C38 4 C37 O13 1H38 2H38 CONECT C39 4 C31 1H39 2H39 3H39 CONECT C40 4 C29 1H40 2H40 3H40 CONECT C41 3 C25 1H41 2H41 CONECT C42 4 C13 1H42 2H42 3H42 CONECT C43 4 C10 1H43 2H43 3H43 CONECT C44 4 C2 1H44 2H44 3H44 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 HO2 1 O2 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT HO3 1 O3 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT HO5 1 O5 CONECT 1H9 1 C9 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 3H43 1 C43 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 CONECT 1H13 1 C13 CONECT 1H14 1 C14 CONECT 1H15 1 C15 CONECT 1H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H23 1 C23 CONECT 1H22 1 C22 CONECT 1H24 1 C24 CONECT HO10 1 O10 CONECT 1H26 1 C26 CONECT 1H27 1 C27 CONECT HO11 1 O11 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 1 C40 CONECT 1H29 1 C29 CONECT 1H30 1 C30 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT 1H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 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 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT HO2 1 O2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 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 1HB 2HB CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG 1HD1 2HD1 3HD1 CONECT CD2 4 CG 1HD2 2HD2 3HD2 CONECT OXT 2 C HXT CONECT HO 1 ON CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 CG CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 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 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT HO2 1 O2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 END HET OLI 54 HETNAM OLI OLEIC ACID FORMUL OLI C18 H34 O2 RESIDUE OLN 30 CONECT CA 4 N1 CB C HA CONECT C 3 CA OXT O CONECT O 1 C CONECT OXT 2 C HO CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG NE 1HD 2HD CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH2 O2 CONECT O2 1 CZ CONECT NH2 3 CZ 1HH2 2HH2 CONECT N1 3 CA C1 HN1 CONECT C1 3 N1 C2 O1 CONECT O1 1 C1 CONECT C2 4 C1 1H2 2H2 3H2 CONECT HA 1 CA CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT HN1 1 N1 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT HNE 1 NE CONECT 1HH2 1 NH2 CONECT 2HH2 1 NH2 CONECT HO 1 OXT 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 1H3 2H3 3H3 CONECT N4 3 C2 C4 HN4 CONECT C4 4 N4 C5 1H4 2H4 CONECT C5 4 C4 O 1H5 2H5 CONECT O 2 C5 HO CONECT N5 3 C1 C6 HN5 CONECT C6 4 N5 C12 1H6 2H6 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 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT HN4 1 N4 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT HO 1 O CONECT HN5 1 N5 CONECT 1H6 1 C6 CONECT 2H6 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 3 CAR H6 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 1HAB 2HAB 3HAB CONECT CAA 4 CAW 1HAA 2HAA 3HAA CONECT C4 3 C5 N9 N3 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 N2 CONECT N2 3 C2 CAK H2 CONECT CAK 4 N2 CAJ 1HAK 2HAK CONECT CAJ 4 CAK OAC 1HAJ 2HAJ 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 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT 3HAB 1 CAB CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 3HAA 1 CAA CONECT H2 1 N2 CONECT 1HAK 1 CAK CONECT 2HAK 1 CAK CONECT 1HAJ 1 CAJ CONECT 2HAJ 1 CAJ CONECT HAC 1 OAC CONECT H6 1 N6 END HET OLP 43 HETNAM OLP 2-(2-HYDROXYETHYLAMINO)-6-(3-CHLOROANILINO)-9- HETNAM 2 OLP ISOPROPYLPURINE FORMUL OLP C16 H19 N6 O1 CL1 RESIDUE OLT 20 CONECT N 3 CA 1HN 2HN CONECT CA 4 N C CB HCA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG1 CG2 HCB CONECT OG1 2 CB CD1 CONECT CG2 4 CB 1HG2 2HG2 3HG2 CONECT CD1 4 OG1 1HD1 2HD1 3HD1 CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HCA 1 CA CONECT HCB 1 CB CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 1 CG2 CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 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* C2 S1* CONECT S1* 2 C2* C5* CONECT C5* 4 C4* S1* 1H5* 2H5* CONECT C2 3 C2* N3 S1 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 H9 C8 CONECT C8 3 C9 C7 H8 CONECT C7 3 C6 C8 O7 CONECT O7 2 C7 HO7 CONECT HO7 1 O7 CONECT H6 1 C6 CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H9 1 C9 CONECT H8 1 C8 END HET OLU 22 HETSYN OLU OXYLUCIFERIN HETNAM OLU 2-(6-HYDROXY-1,3-BENZOTHIAZOL-2-YL)-1,3-THIAZOL-4(5H)- HETNAM 2 OLU ONE FORMUL OLU C10 H6 N2 O2 S2 RESIDUE OMB 4 CONECT O 1 C CONECT C 3 O 1HC 2HC CONECT 1HC 1 C CONECT 2HC 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 1HN4 2HN4 CONECT C1* 4 N1 C2* O4* H1* CONECT C2* 4 C1* C3* O2* H2* CONECT O2* 2 C2* CM2 CONECT CM2 4 O2* 1HM2 2HM2 3HM2 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* 1H5* 2H5* CONECT O5* 2 C5* P CONECT P 4 O5* O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P 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' 1H2 2H2 CONECT C1' 3 C2 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' O3' 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 1H2 1 C2 CONECT 2H2 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 1H1 2H1 3H1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 END HET OME 5 HETNAM OME METHOXY GROUP FORMUL OME C1 H3 O1 RESIDUE OMG 41 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 1HM2 2HM2 3HM2 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT *HO3 1 O3* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H8 1 C8 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 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 1H1 2H1 3H1 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 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- HETNAM 2 OMN METHYL-5-TRIFLUOROMETHYL-PYRAZOL FORMUL OMN C12 H6 N2 O2 BR1 CL1 F4 RESIDUE OMO 6 CONECT OM1 1MO CONECT MO 3 OM1 OR1 OM2 CONECT OR1 2MO HO1 CONECT OM2 2MO HO2 CONECT HO1 1 OR1 CONECT HO2 1 OM2 END HET OMO 6 HETNAM OMO MO(VI)(=O)(OH)2 CLUSTER FORMUL OMO H2 O3 MO1 3 RESIDUE OMP 37 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* *HO3 CONECT C2* 4 C3* C1* O2* H2* 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 O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 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 2HOP 1 O2P CONECT 3HOP 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 1H5* 1 C5* CONECT 2H5* 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 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB SD 1HG 2HG CONECT SD 4 CG CE OD1 OD2 CONECT CE 4 SD 1HE 2HE 3HE CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT OD1 1 SD CONECT OD2 1 SD CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 3HE 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* 1HM2 2HM2 3HM2 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* 1H5* 2H5* CONECT O5* 2 C5* P CONECT P 4 O5* O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P END HET OMU 37 HETNAM OMU O2'-METHYLURIDINE 5'-MONOPHOSPHATE FORMUL OMU C10 H15 N2 O9 P1 RESIDUE ONA 64 CONECT CA7 4 NA1 1HA7 2HA7 3HA7 CONECT NA1 3 CA7 CA6 HA1 CONECT CA6 3 NA1 CA1 CA5 CONECT CA5 3 CA6 HA5 CA4 CONECT CA4 3 CA5 HA4 CA3 CONECT CA3 3 CA4 HA3 CA2 CONECT CA2 3 CA3 CA1 HA2 CONECT CA1 3 CA6 CA2 CA CONECT CA 3 CA1 O3* OA CONECT OA 1 CA CONECT O3* 2 CA C3* CONECT C3* 4 O3* C4* C2* H3* CONECT C2* 4 C3* O2* H1 C1* CONECT O2* 2 C2* H2* CONECT C4* 4 C3* O4* H4* C5* CONECT C5* 4 C4* 1H5* 2H5* O5* 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* H1* N9 CONECT N9 3 C1* C8 C4 CONECT C8 3 N9 H8 N7 CONECT N7 2 C8 C5 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 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 1HN6 2HN6 CONECT H2* 1 O2* CONECT H1 1 C2* CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H2A 1 O2A CONECT H2B 1 O2B CONECT H1G 1 O1G CONECT H2G 1 O2G CONECT H3* 1 C3* CONECT HA1 1 NA1 CONECT 1HA7 1 CA7 CONECT 2HA7 1 CA7 CONECT 3HA7 1 CA7 CONECT HA5 1 CA5 CONECT HA4 1 CA4 CONECT HA3 1 CA3 CONECT HA2 1 CA2 CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 END HET ONA 64 HETSYN ONA 2'(3')-O-(N-METHYLANTHRANILOYL)-ADENOSINE 5'- HETSYN 2 ONA TRIPHOSPHATE HETNAM ONA 3'-O-[2-(METHYLAMINO)BENZOYL]ADENOSINE 5'- HETNAM 2 ONA (TETRAHYDROGEN TRIPHOSPHATE) FORMUL ONA C18 H23 N6 O14 P3 RESIDUE ONE 34 CONECT O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 2H5* 1H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* O3* H3* C2* CONECT C2* 4 C3* O2* H2* C1* CONECT O2* 2 C2* 2HO CONECT O3* 2 C3* 3HO 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 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 2H5* 1 C5* CONECT 1H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 3HO 1 O3* CONECT H2* 1 C2* CONECT 2HO 1 O2* 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 1HN 2HN 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 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 3 CG CE OD CONECT OD 1 CD CONECT CE 4 CD 1HE 2HE 3HE CONECT 1HN 1 N CONECT 2HN 1 N CONECT HXT 1 OXT CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 3HE 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 1HA7 2HA7 3HA7 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 O3* OA CONECT OA 1 CA CONECT O3* 2 CA C3* CONECT C3* 4 O3* C4* C2* H3* CONECT C2* 4 C3* O2* H1 C1* CONECT O2* 2 C2* H2* CONECT C4* 4 C3* O4* H4* C5* CONECT C5* 4 C4* 1H5* 2H5* O5* 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* H1* N9 CONECT N9 3 C1* C8 C4 CONECT C8 3 N9 H8 N7 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 1HN2 2HN2 CONECT N1 3 C2 HN1 C6 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT H2* 1 O2* CONECT H1 1 C2* CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H2A 1 O2A CONECT H2B 1 O2B CONECT H3G 1 O3G CONECT H1G 1 O1G CONECT H3* 1 C3* CONECT HA2 1 CA2 CONECT HA3 1 CA3 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HA1 1 NA1 CONECT 1HA7 1 CA7 CONECT 2HA7 1 CA7 CONECT 3HA7 1 CA7 CONECT H8 1 C8 CONECT 1HN2 1 N2 CONECT 2HN2 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 C24 N31 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 1H62 2H62 3H62 CONECT C37 4 C35 1H37 2H37 3H37 CONECT C36 4 C35 1H36 2H36 3H36 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 C21 C27 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 1H58 2H58 3H58 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 C2 C6 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 C8 CONECT C8 4 C4 N10 N9 H8 CONECT N10 3 C8 1H10 2H10 CONECT N9 3 C8 1HN9 2HN9 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT 1H58 1 C58 CONECT 2H58 1 C58 CONECT 3H58 1 C58 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H29 1 O29 CONECT H31 1 N31 CONECT H34 1 C34 CONECT H66 1 C66 CONECT 1H62 1 C62 CONECT 2H62 1 C62 CONECT 3H62 1 C62 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT HN7 1 N7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT 1H10 1 N10 CONECT 2H10 1 N10 CONECT 1HN9 1 N9 CONECT 2HN9 1 N9 END HET ONO 70 HETNAM ONO 2-[2-({[4-(DIAMINOMETHYL)PHENYL]AMINO}CARBONYL)-6- HETNAM 2 ONO METHOXYPYRIDIN-3-YL]-5-{[(1-FORMYL-2,2-DIMETHYLPROPYL) HETNAM 3 ONO AMINO]CARBONYL}BENZOIC ACID FORMUL ONO C28 H31 N5 O6 RESIDUE ONP 36 CONECT BE 4 F1 F2 F3 OB3 CONECT F1 1BE CONECT F2 1BE CONECT F3 1BE CONECT PB 4 OB1 OB2 OB3 OA3 CONECT OB1 1 PB CONECT OB2 2 PB 2HOB CONECT OB3 2BE PB CONECT OA3 2 PB PA CONECT PA 4 OA3 OA1 OA2 OE2 CONECT OA1 2 PA 2HOA CONECT OA2 1 PA CONECT OE2 2 PA CA1 CONECT NA3 3 CA2 C1 1HNA CONECT CA2 4 NA3 CA1 1HA2 2HA2 CONECT CA1 4 OE2 CA2 1HA1 2HA1 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 2HOB 1 OB2 CONECT 2HOA 1 OA1 CONECT 1HA1 1 CA1 CONECT 2HA1 1 CA1 CONECT 1HA2 1 CA2 CONECT 2HA2 1 CA2 CONECT 1HNA 1 NA3 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 HETNAM 2 ONP TRIFLUORIDE FORMUL ONP C8 H11 N2 O9 BE1 F3 P2 RESIDUE OOA 25 CONECT C1 3 C2 O3 O31 CONECT C2 4 C1 C3 1H2C 2H2C CONECT C3 3 C2 C4 O1 CONECT C4 4 C3 C5 1H4C 2H4C CONECT O1 1 C3 CONECT C5 4 C4 C6 1H5C 2H5C CONECT C6 4 C5 C7 1H6C 2H6C CONECT C7 4 C6 C8 1H7C 2H7C CONECT C8 4 C7 1H8C 2H8C 3H8C CONECT O3 1 C1 CONECT O31 2 C1 HO' CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 3H8C 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 1H2 2H2 CONECT C3 3 C2 C4 S13 CONECT C4 3 C3 C5 C15 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 O1 C5 1H6 2H6 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 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- HETNAM 2 OPA CARBOXYLIC ACID FORMUL OPA C10 H9 N1 O6 S1 RESIDUE OPB 44 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C12 H17 CONECT C12 3 C17 N2 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C16 C14 H15 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 O9 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C6 H11 CONECT C6 3 C11 N1 C7 CONECT C7 3 C8 C6 H7 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C20 4 C21 C19 1H20 2H20 CONECT C19 4 C20 C18 1H19 2H19 CONECT C18 4 C19 C4 1H18 2H18 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 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 O9 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 END HET OPB 44 HETSYN OPB OXYPHENBUTAZONE HETNAM OPB 4-BUTYL-1-(4-HYDROXYPHENYL)-2-PHENYLPYRAZOLIDINE-3,5- HETNAM 2 OPB DIONE FORMUL OPB C19 H20 N2 O3 RESIDUE OPC 139 CONECT CBF 4 CBE 1HBF 2HBF 3HBF CONECT CBE 4 CBF CBD 1HBE 2HBE CONECT CBD 4 CBE CBC 1HBD 2HBD CONECT CBC 4 CBD CBB 1HBC 2HBC CONECT CBB 4 CBC CBA 1HBB 2HBB CONECT CBA 4 CBB CAZ 1HBA 2HBA CONECT CAZ 4 CBA CAY 1HAZ 2HAZ CONECT CAY 4 CAZ CAX 1HAY 2HAY CONECT CAX 4 CAY CAW 1HAX 2HAX CONECT CAW 3 CAX CAV HAW CONECT CAV 3 CAW CAU HAV CONECT CAU 4 CAV CAT 1HAU 2HAU CONECT CAT 4 CAU CAS 1HAT 2HAT CONECT CAS 4 CAT CAR 1HAS 2HAS CONECT CAR 4 CAS CAQ 1HAR 2HAR CONECT CAQ 4 CAR CAP 1HAQ 2HAQ CONECT CAP 4 CAQ CAO 1HAP 2HAP CONECT CAO 3 CAP OAN OAD CONECT OAD 1 CAO CONECT OAN 2 CAO CAM CONECT CAM 4 OAN CAL HCAM CBI CONECT CAL 4 CAM OAK 1HAL 2HAL 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 1HAH 2HAH CAG CONECT CAG 4 CAH 1HAG 2HAG NAF CONECT NAF 4 CAG CAE CBG CAA CONECT CAE 4 NAF 1HAE 2HAE 3HAE CONECT CBG 4 NAF 1HBG 2HBG 3HBG CONECT CAA 4 NAF 1HAA 2HAA 3HAA CONECT CBI 4 CAM 1HBI 2HBI OBJ CONECT OBJ 2 CBI CBK CONECT CBK 3 OBJ OCC CBL CONECT OCC 1 CBK CONECT CBL 4 CBK 1HBL 2HBL CBM CONECT CBM 4 CBL 1HBM 2HBM CBN CONECT CBN 4 CBM 1HBN 2HBN CBO CONECT CBO 4 CBN 1HBO 2HBO CBP CONECT CBP 4 CBO 1HBP 2HBP CBQ CONECT CBQ 4 CBP 1HBQ 2HBQ CBR CONECT CBR 3 CBQ HBR CBS CONECT CBS 3 CBR HBS CBT CONECT CBT 4 CBS 1HBT 2HBT CBU CONECT CBU 4 CBT 1HBU 2HBU CBV CONECT CBV 4 CBU 1HBV 2HBV CBW CONECT CBW 4 CBV 1HBW 2HBW CBX CONECT CBX 4 CBW 1HBX 2HBX CBY CONECT CBY 4 CBX 1HBY 2HBY CBZ CONECT CBZ 4 CBY 1HBZ 2HBZ CCA CONECT CCA 4 CBZ 1HCA 2HCA CCB CONECT CCB 4 CCA 1HCB 2HCB 3HCB CONECT HBH 1 OBH CONECT 1HAH 1 CAH CONECT 2HAH 1 CAH CONECT 1HAG 1 CAG CONECT 2HAG 1 CAG CONECT 1HAE 1 CAE CONECT 2HAE 1 CAE CONECT 3HAE 1 CAE CONECT 1HBG 1 CBG CONECT 2HBG 1 CBG CONECT 3HBG 1 CBG CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 3HAA 1 CAA CONECT 1HAL 1 CAL CONECT 2HAL 1 CAL CONECT 1HAP 1 CAP CONECT 2HAP 1 CAP CONECT 1HAQ 1 CAQ CONECT 2HAQ 1 CAQ CONECT 1HAR 1 CAR CONECT 2HAR 1 CAR CONECT 1HAS 1 CAS CONECT 2HAS 1 CAS CONECT 1HAT 1 CAT CONECT 2HAT 1 CAT CONECT 1HAU 1 CAU CONECT 2HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT 1HAX 1 CAX CONECT 2HAX 1 CAX CONECT 1HAY 1 CAY CONECT 2HAY 1 CAY CONECT 1HAZ 1 CAZ CONECT 2HAZ 1 CAZ CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 1HBD 1 CBD CONECT 2HBD 1 CBD CONECT 1HBE 1 CBE CONECT 2HBE 1 CBE CONECT 1HBF 1 CBF CONECT 2HBF 1 CBF CONECT 3HBF 1 CBF CONECT 1HBI 1 CBI CONECT 2HBI 1 CBI CONECT 1HBL 1 CBL CONECT 2HBL 1 CBL CONECT 1HBM 1 CBM CONECT 2HBM 1 CBM CONECT 1HBN 1 CBN CONECT 2HBN 1 CBN CONECT 1HBO 1 CBO CONECT 2HBO 1 CBO CONECT 1HBP 1 CBP CONECT 2HBP 1 CBP CONECT 1HBQ 1 CBQ CONECT 2HBQ 1 CBQ CONECT HBR 1 CBR CONECT HBS 1 CBS CONECT 1HBT 1 CBT CONECT 2HBT 1 CBT CONECT 1HBU 1 CBU CONECT 2HBU 1 CBU CONECT 1HBV 1 CBV CONECT 2HBV 1 CBV CONECT 1HBW 1 CBW CONECT 2HBW 1 CBW CONECT 1HBX 1 CBX CONECT 2HBX 1 CBX CONECT 1HBY 1 CBY CONECT 2HBY 1 CBY CONECT 1HBZ 1 CBZ CONECT 2HBZ 1 CBZ CONECT 1HCA 1 CCA CONECT 2HCA 1 CCA CONECT 1HCB 1 CCB CONECT 2HCB 1 CCB CONECT 3HCB 1 CCB CONECT HCAM 1 CAM END HET OPC 139 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- HETNAM 3 OPC EN-1-AMINIUM 4-OXIDE FORMUL OPC C44 H85 N1 O8 P1 RESIDUE OPD 49 CONECT C8 31H8 C7 C9 CONECT C7 3 C8 C6 1H7 CONECT C5 4 C6 C1 C4 1H5 CONECT C1 3 C5 O6 C2 CONECT O6 1 C1 CONECT C2 3 C1 C3 1H2 CONECT C3 3 C2 C4 1H3 CONECT C4 4 C5 C3 C11 1H4 CONECT C11 4 C4 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 3 C17 O20 O19 CONECT O20 2 C18 1H20 CONECT O19 1 C18 CONECT C6 4 C7 C5 1H6 2H6 CONECT C9 4 C8 1H9 2H9 C10 CONECT C10 4 C9 1H10 2H10 3H10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H3 1 C3 CONECT 1H2 1 C2 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H7 1 C7 CONECT 1H8 1 C8 CONECT 1H4 1 C4 CONECT 1H5 1 C5 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H20 1 O20 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 1HA 2HA CONECT CB 4 CA N 1HB 2HB CONECT O1 2 P HO1 CONECT O2 2 P HO2 CONECT O3 1 P CONECT O4 2 CA P CONECT N 3 CB 1HN 2HN CONECT P 4 O1 O2 O3 O4 CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT HO1 1 O1 CONECT HO2 1 O2 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 1H1 2H1 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 1H7 2H7 CONECT C6 4 C1 C5 O8 H6 CONECT O7 2 C7 HO7 CONECT 1H1 1 C1 CONECT 2H1 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 1H7 1 C7 CONECT 2H7 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 C CB OP HA CONECT CB 4 CA CG 1HB 2HB 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 OS CONECT CS 4 OS 1HS 2HS 3HS CONECT OP 2 CA HO CONECT OS 2 C CS CONECT O 1 C CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT 1HS 1 CS CONECT 2HS 1 CS CONECT 3HS 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' 1H3' 2H3' CONECT C4' 4 C3' C5' 1H4' 2H4' CONECT C5' 4 C4' 1H5' 2H5' 3H5' CONECT C1' 4 C2' O1 1H1' 2H1' CONECT C2' 4 C3' C1' 1H2' 2H2' 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 1H6 2H6 CONECT O6 2 C6 HO6 CONECT O1 2 C1' C1 CONECT C1 4 C2 O5 O1 H1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H4' 1 C4' CONECT 2H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 3H5' 1 C5' END HET OPM 39 HETNAM OPM O1-PENTYL-MANNOSE FORMUL OPM C11 H22 O6 RESIDUE OPN 39 CONECT N1' 4 C2' 1H1' 2H1' 3H1' CONECT C2' 4 N1' C3' 1H2' 2H2' CONECT C3' 4 C2' N4' 1H3' 2H3' CONECT N4' 3 C3' C5' C7' CONECT C5' 4 N4' C' 1H5' 2H5' 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 1H8' 2H8' 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 HN3 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H8' 1 C8' CONECT 2H8' 1 C8' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 1H1' 1 N1' CONECT 2H1' 1 N1' CONECT 3H1' 1 N1' CONECT HXT 1 OXT END HET OPN 39 HETNAM OPN {(2-AMINO-ETHYL)-[2-(2-OXO-1,2-DIHYDRO-[1,8] HETNAM 2 OPN NAPHTHYRIDIN-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 1H5 2H5 CONECT O 2 C5 C5' CONECT C5' 4 O N' 1H5' 2H5' 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 1H5 1 C5 CONECT 2H5 1 C5 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' END HET OPP 25 HETNAM OPP 1-[PYRROL-1-YL-2,5-DIONE-METHOXYMETHYL]-PYRROLE-2,5- HETNAM 2 OPP DIONE 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 H10 1 C9 CONECT H13 1 C12 CONECT H21 1 C20 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 H52 1 O11 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 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- HETNAM 2 OPQ METHYLPENTANAMIDO)-N-BUTYL-3-HYDROXY-6- HETNAM 3 OPQ METHYLHEPTANAMIDE) FORMUL OPQ C30 H45 N3 O4 RESIDUE OPR 33 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG NE 1HD 2HD CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH1 CONECT NH2 3 CZ 1HH2 2HH2 CONECT C 3 CA O C1 CONECT O 1 C CONECT C1 4 C C2 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 3 C2 O3 H3 CONECT O3 1 C3 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT HE 1 NE CONECT HH1 1 NH1 CONECT 1HH2 1 NH2 CONECT 2HH2 1 NH2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 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 HL OM CN CONECT OM 1 CL CONECT CN 4 CL 1HN 2HN CO CONECT CO 4 CN 1HO 2HO SR CONECT SR 2 CO CS CONECT CS 3 SR OT CU CONECT OT 1 CS CONECT CU 4 CS 1HU 2HU CV CONECT CV 4 CU 1HV 2HV SW CONECT SW 1 CV CONECT HL 1 CL CONECT 1HN 1 CN CONECT 2HN 1 CN CONECT 1HO 1 CO CONECT 2HO 1 CO CONECT 1HU 1 CU CONECT 2HU 1 CU CONECT 1HV 1 CV CONECT 2HV 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 RESIDUE OQB 59 CONECT O37 2 C9 H37 CONECT C9 3 O37 C10 O33 CONECT O33 1 C9 CONECT C10 4 C9 C27 1H10 2H10 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 C23 C12 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 1H19 2H19 CONECT N6 3 C19 C15 HN6 CONECT C15 3 N6 O36 C20 CONECT O36 1 C15 CONECT C20 3 C15 C26 C22 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 C17 C31 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 H28 1 C28 CONECT H27 1 C27 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H37 1 O37 CONECT HN3 1 N3 CONECT H23 1 C23 CONECT H24 1 C24 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT HN6 1 N6 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H8 1 C8 CONECT H22 1 C22 CONECT HN2 1 N2 CONECT H29 1 C29 CONECT H7 1 C7 CONECT H18 1 C18 CONECT H30 1 C30 CONECT H17 1 C17 CONECT H12 1 C12 END HET OQB 59 HETNAM OQB 4-OXO-3-[(6-{[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]- HETNAM 2 OQB METHYL}-PYRIDINE-3-CARBONYL)-AMINO]-BUTYRIC ACID FORMUL OQB C26 H22 N6 O5 RESIDUE OR5 27 CONECT C1* 4 O1* C2* 1H1* 2H1* CONECT O1* 2 C1* 1HO* CONECT C2* 4 C1* O2* C3* H2* CONECT O2* 2 C2* 2HO* CONECT C3* 4 C2* O3* C4* H3* CONECT O3* 2 C3* 3HO* CONECT C4* 4 C3* O4* C5* H4* CONECT O4* 2 C4* 4HO* 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 2HOP CONECT O3P 2 P 3HOP CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT 4HO* 1 O4* CONECT H3* 1 C3* CONECT 3HO* 1 O3* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT 1H1* 1 C1* CONECT 2H1* 1 C1* CONECT 1HO* 1 O1* 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 C16 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C14 C20 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 C11 C9 CONECT C9 3 C10 C8 C4 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 F2 CONECT F2 1 C7 CONECT C6 3 C7 C5 O3 CONECT O3 1 C6 CONECT C4 3 C9 O2 C5 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 C2 O2 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 H16 1 C16 CONECT H15 1 C15 CONECT H18 1 C18 CONECT HO4 1 O4 CONECT H12 1 C12 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H8 1 C8 END HET ORE 40 HETSYN ORE OREGON GREEN 488 CARBOXYLATE HETNAM ORE 4-(2,7-DIFLUORO-6-HYDROXY-3-OXO-3H-XANTHEN-9-YL) HETNAM 2 ORE ISOPHTHALIC ACID FORMUL ORE C21 H10 O7 F2 RESIDUE ORN 23 CONECT N 4 CA 1HN 2HN 3HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG NE 1HD 2HD CONECT NE 4 CD 1HNE 2HNE 3HNE CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT 3HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HNE 1 NE CONECT 2HNE 1 NE CONECT 3HNE 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 N3 O2 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 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 C2 O4 O1 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C1 C4 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 2HOP CONECT O3P 2 P 3HOP CONECT H1 1 C1 CONECT HO1 1 O1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 2HOP 1 O2P CONECT 3HOP 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 1HN 2HN CONECT CA 4 N C HA CB CONECT CB 4 CA 1HB 2HB CG CONECT CG 4 CB 1HG 2HG CD CONECT CD 4 CG 1HD 2HD NE CONECT NE 3 CD 1HNE C1 CONECT O1 1 C1 CONECT C 3 CA OXT O CONECT O 1 C CONECT C1 3 NE O1 C2 CONECT C2 4 C1 1H2 2H2 3H2 CONECT OXT 2 C HOXT CONECT HOXT 1 OXT CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HNE 1 NE CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 END HET ORQ 26 HETNAM ORQ N~5~-ACETYL-L-ORNITHINE FORMUL ORQ C7 H14 N2 O3 RESIDUE ORX 46 CONECT OA 2 HOA CA CONECT CA 3 OA OXT CAA CONECT OXT 1 CA CONECT CAA 4 CA HAA NA CBA CONECT NA 3 CAA HNA C4A CONECT C4A 4 NA 1H4A 2H4A C4 CONECT C4 3 C4A C5 C3 CONECT C5 3 C4 C6 C5A CONECT C6 3 C5 H6 N1 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 1H2A 2H2A 3H2A CONECT C5A 4 C5 1H5A 2H5A OP4 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 1HBA 2HBA CGA CONECT CGA 4 CBA 1HGA 2HGA CDA CONECT CDA 4 CGA 1HDA 2HDA NE CONECT NE 3 CDA 1HNE 2HNE CONECT HOA 1 OA CONECT HAA 1 CAA CONECT HNA 1 NA CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT H6 1 C6 CONECT HO3 1 O3 CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT HP2 1 OP2 CONECT HP3 1 OP3 CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT 1HGA 1 CGA CONECT 2HGA 1 CGA CONECT 1HDA 1 CDA CONECT 2HDA 1 CDA CONECT 1HNE 1 NE CONECT 2HNE 1 NE END HET ORX 46 HETNAM ORX N~2~-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL] HETNAM 2 ORX PYRIDIN-4-YL}METHYL)-D-ORNITHINE FORMUL ORX C13 H22 N3 O7 P1 RESIDUE OS 1 CONECT OS 0 END HET OS 1 HETNAM OS OSMIUM ION FORMUL OS OS1 3+ RESIDUE OSB 26 CONECT O1 2 C7 HO1 CONECT O2 1 C7 CONECT C7 3 O1 O2 C2 CONECT C6 3 C5 C1 1H6 CONECT C5 3 C6 C4 1H5 CONECT C4 3 C5 C3 1H4 CONECT C3 3 C4 C2 1H3 CONECT C2 3 C7 C3 C1 CONECT C1 3 C6 C2 C8 CONECT C8 3 C1 C9 O3 CONECT C9 4 C8 C10 1H9 2H9 CONECT O3 1 C8 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 3 C10 O4 O5 CONECT O4 1 C11 CONECT O5 2 C11 HO5 CONECT 1H6 1 C6 CONECT 1H5 1 C5 CONECT 1H4 1 C4 CONECT 1H3 1 C3 CONECT HO1 1 O1 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 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 C4 C3 C2 CONECT C2 4 N1 C6 C5 H2 CONECT C3 4 N1 H3 C8 C7 CONECT C4 3 N1 C9 O10 CONECT C5 4 C2 C7 H5 C11 CONECT C6 4 C2 C12 1H6 2H6 CONECT C7 4 C3 C5 1H7 2H7 CONECT C8 3 C3 O14 N13 CONECT C9 4 C4 N16 H9 C15 CONECT O10 1 C4 CONECT C11 4 C5 1H11 2H11 C17 CONECT C12 4 C6 C17 H12 O18 CONECT N13 3 C8 H13 C19 CONECT O14 1 C8 CONECT C15 4 C9 1H15 2H15 C20 CONECT N16 3 C9 C21 H16 CONECT C17 4 C11 C12 1H17 2H17 CONECT O18 2 C12 H18 CONECT C19 4 N13 1H19 2H19 C22 CONECT C20 3 C15 C23 C24 CONECT C21 3 N16 C25 O26 CONECT C22 4 C19 1H22 2H22 C27 CONECT C23 3 C20 H23 C28 CONECT C24 3 C20 C29 H24 CONECT C25 4 C21 O31 H25 C30 CONECT O26 1 C21 CONECT C27 3 C22 C33 C32 CONECT C28 3 C23 H28 C34 CONECT C29 3 C24 C34 H29 CONECT C30 4 C25 1H30 2H30 C35 CONECT O31 2 C25 H31 CONECT C32 4 C27 N36 1H32 2H32 CONECT C33 3 C27 H33 C37 CONECT C34 3 C28 C29 H34 CONECT C35 3 C30 C39 C38 CONECT N36 3 C32 C37 C40 CONECT C37 4 C33 N36 1H37 2H37 CONECT C38 3 C35 C41 H38 CONECT C39 3 C35 H39 C42 CONECT C40 3 N36 N43 N44 CONECT C41 3 C38 C45 H41 CONECT C42 3 C39 H42 C45 CONECT N43 2 C40 H43 CONECT N44 3 C40 1H44 2H44 CONECT C45 3 C41 C42 H45 CONECT H31 1 O31 CONECT H25 1 C25 CONECT H16 1 N16 CONECT H9 1 C9 CONECT H3 1 C3 CONECT H13 1 N13 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H33 1 C33 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT H43 1 N43 CONECT 1H44 1 N44 CONECT 2H44 1 N44 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H5 1 C5 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H12 1 C12 CONECT H18 1 O18 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H2 1 C2 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H23 1 C23 CONECT H28 1 C28 CONECT H34 1 C34 CONECT H29 1 C29 CONECT H24 1 C24 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT H39 1 C39 CONECT H42 1 C42 CONECT H45 1 C45 CONECT H41 1 C41 CONECT H38 1 C38 END HET OSC 89 HETSYN OSC OSCILLARIN, (2R,3AS,6R,7AS)-6-HYDROXY-1-{(2R)-2-[(2R)- HETSYN 2 OSC 2-HYDROXY-3-PHENYL-PROPIONYLAMINO]-3-PHENYL-PROPIONYL} HETSYN 3 OSC -OCTAHYDORO-INDOLE-2-CARBOXYLIC ACID [2-(1- HETSYN 4 OSC CARBAMIMIDOYL-2,5-DIHYDRO-1H-PYRROL-3-YL)-ETHYL]-AMIDE HETNAM OSC (2R,3AS,6R,7AS)-N-(2-{1-[AMINO(IMINO)METHYL]-2,5- HETNAM 2 OSC DIHYDRO-1H-PYRROL-3-YL}ETHYL)-6-HYDROXY-1-{N-[(2S)-2- HETNAM 3 OSC HYDROXY-3-PHENYLPROPANOYL]PHENYLALANYL}OCTAHYDRO-1H- HETNAM 4 OSC INDOLE-2-CARBOXAMIDE FORMUL OSC C34 H44 N6 O5 RESIDUE OSE 18 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT CB 4 CA OG 1HB 2HB 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 HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 1H 2H CONECT N 3 C 1HN 2HN CONECT HS 1 S CONECT 1H 1 C CONECT 2H 1 C CONECT 1HN 1 N CONECT 2HN 1 N END HET OSM 9 HETNAM OSM 1-(OXIDOSULFANYL)METHANAMINE FORMUL OSM C1 H5 N1 O1 S1 RESIDUE OSS 41 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 S12 H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 S9 1H8 2H8 CONECT S9 2 C8 C10 CONECT C10 4 S9 N11 1H10 2H10 CONECT N11 3 C10 1HN1 2HN1 CONECT S12 2 C6 S13 CONECT S13 2 S12 C14 CONECT C14 4 S13 C15 1H14 2H14 CONECT C15 4 C14 O16 1H15 2H15 CONECT O16 2 C15 HO6 CONECT HO2 1 O2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1HN1 1 N11 CONECT 2HN1 1 N11 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 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 1H5 2H5 3H5 CONECT O1 2 C5 C1 CONECT C1 3 O1 C2 O3 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 1H4 2H4 3H4 CONECT C6 3 C2 C7 C11 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 C19 C15 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 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT H3 1 C3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 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 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 END HET OST 40 HETNAM OST METHYL (2Z)-3-METHOXY-2-{2-[(E)-2-PHENYLVINYL]PHENYL} HETNAM 2 OST ACRYLATE FORMUL OST C19 H18 O3 RESIDUE OSU 68 CONECT C1 4 O1 O5 C2 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 C6 4 C5 O6 1H6 2H6 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' 1H1' 2H1' CONECT C2' 4 O1 C1' O2' C3' CONECT C3' 4 C2' O3' C4' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O2' H5' CONECT C6' 4 C5' O6' 1H6' 2H6' 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 1H2N 2H2N CONECT C3N 4 C2N C4N 1H3N 2H3N CONECT C4N 4 C3N C5N 1H4N 2H4N CONECT C5N 4 C4N C6N 1H5N 2H5N CONECT C6N 4 C5N C7N 1H6N 2H6N CONECT C7N 4 C6N C8N 1H7N 2H7N CONECT C8N 4 C7N 1H8N 2H8N 3H8N CONECT O1N 1 C1N CONECT 1H8N 1 C8N CONECT 2H8N 1 C8N CONECT 3H8N 1 C8N CONECT 1H7N 1 C7N CONECT 2H7N 1 C7N CONECT 1H6N 1 C6N CONECT 2H6N 1 C6N CONECT 1H5N 1 C5N CONECT 2H5N 1 C5N CONECT 1H4N 1 C4N CONECT 2H4N 1 C4N CONECT 1H3N 1 C3N CONECT 2H3N 1 C3N CONECT 1H2N 1 C2N CONECT 2H2N 1 C2N CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT H5' 1 C5' CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT H1' 1 O1' CONECT H1 1 C1 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 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 CONECT H3' 1 C3' CONECT H6 1 O3' CONECT H4' 1 C4' CONECT H7 1 O4' END HET OSU 68 HETSYN OSU N-OCTANOYL-B-D-FRUCTOFURANOSYL-A-D-GLUCOPYRANOSIDE, HETSYN 2 OSU SUCROSE MONOCAPROYLATE HETNAM OSU N-OCTANOYLSUCROSE FORMUL OSU C20 H36 O12 RESIDUE OTA 28 CONECT N1 3 C2 C6 H1 CONECT C2 4 N1 C3 1H2 2H2 CONECT C3 3 C2 C4 S13 CONECT C4 3 C3 C5 C15 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 N1 C5 1H6 2H6 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 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] HETNAM 2 OTA PYRIDINE-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' 1H1 2H1 3H1 CONECT C2 4 C' 1H2 2H2 3H2 CONECT C3 4 C' 1H3 2H3 3H3 CONECT HO2 1 O2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 END HET OTB 18 HETNAM OTB TERTIARY-BUTOXYFORMIC ACID FORMUL OTB C5 H10 O3 RESIDUE OTE 55 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 O9 1H8 2H8 CONECT O9 2 C8 C10 CONECT C10 4 O9 C11 1H10 2H10 CONECT C11 4 C10 O12 1H11 2H11 CONECT O12 2 C11 C13 CONECT C13 4 O12 C14 1H13 2H13 CONECT C14 4 C13 O15 1H14 2H14 CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 1H16 2H16 CONECT C17 4 C16 O18 1H17 2H17 CONECT O18 2 C17 C19 CONECT C19 4 O18 C20 1H19 2H19 CONECT C20 4 C19 O21 1H20 2H20 CONECT O21 2 C20 H21 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 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 1H6 2H6 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* 1H7* 2H7* 3H7* 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO6 1 O6 CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT H5* 1 C5* CONECT H6* 1 C6* CONECT 1H7* 1 C7* CONECT 2H7* 1 C7* CONECT 3H7* 1 C7* END HET OTG 40 HETNAM OTG ORTHO-TOLUOYLGLUCOSAMINE FORMUL OTG C14 H19 N1 O6 RESIDUE OTP 117 CONECT O7 2 HO7 P2 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 1H40 2H40 C39 CONECT C39 3 C40 H39 C37 CONECT C37 3 C39 C38 C36 CONECT C38 4 C37 1H38 2H38 3H38 CONECT C36 4 C37 1H36 2H36 C35 CONECT C35 4 C36 1H35 2H35 C34 CONECT C34 3 C35 H34 C32 CONECT C32 3 C34 C33 C31 CONECT C33 4 C32 1H33 2H33 3H33 CONECT C31 4 C32 1H31 2H31 C30 CONECT C30 4 C31 1H30 2H30 C29 CONECT C29 3 C30 H29 C27 CONECT C27 3 C29 C28 C26 CONECT C28 4 C27 1H28 2H28 3H28 CONECT C26 4 C27 1H26 2H26 C25 CONECT C25 4 C26 1H25 2H25 C24 CONECT C24 3 C25 H24 C22 CONECT C22 3 C24 C23 C21 CONECT C23 4 C22 1H23 2H23 3H23 CONECT C21 4 C22 1H21 2H21 C20 CONECT C20 4 C21 1H20 2H20 C19 CONECT C19 3 C20 H19 C17 CONECT C17 3 C19 C18 C16 CONECT C18 4 C17 1H18 2H18 3H18 CONECT C16 4 C17 1H16 2H16 C15 CONECT C15 4 C16 1H15 2H15 C14 CONECT C14 3 C15 H14 C12 CONECT C12 3 C14 C13 C11 CONECT C13 4 C12 1H13 2H13 3H13 CONECT C11 4 C12 1H11 2H11 C10 CONECT C10 4 C11 1H10 2H10 C9 CONECT C9 3 C10 H9 C7 CONECT C7 3 C9 C8 C6 CONECT C8 4 C7 1H8 2H8 3H8 CONECT C6 4 C7 1H6 2H6 C5 CONECT C5 4 C6 1H5 2H5 C4 CONECT C4 3 C5 H4 C2 CONECT C2 3 C4 C3 C1 CONECT C3 4 C2 1H3 2H3 3H3 CONECT C1 4 C2 1H1 2H1 3H1 CONECT HO7 1 O7 CONECT HO6 1 O6 CONECT HO3 1 O3 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT H39 1 C39 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 1 C38 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT H34 1 C34 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT H29 1 C29 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 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- HETNAM 2 OTP OCTAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL HETNAM 3 OTP TRIHYDROGEN 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 C5 O4 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 C8 O7 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 N8 1H8 2H8 CONECT N8 3 C8 1HN8 2HN8 CONECT 1HN8 1 N8 CONECT 2HN8 1 N8 CONECT 1H8 1 C8 CONECT 2H8 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 C5 O4 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 C8 O7 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 N8 1H8 2H8 CONECT N8 3 C8 1HN8 2HN8 CONECT 1HN8 1 N8 CONECT 2HN8 1 N8 CONECT 1H8 1 C8 CONECT 2H8 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 OTS 22 HETSYN OTS S-OCTOPAMINE HETNAM OTS 4-(2S-AMINO-1-HYDROXYETHYL)PHENOL FORMUL OTS C8 H11 N1 O2 RESIDUE OUT 7 CONECT N 3 C 1HN 2HN CONECT C 3 N O1 O2 CONECT O1 1 C CONECT O2 2 C HXT CONECT 1HN 1 N CONECT 2HN 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 1H5 2H5 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 1H6 2H6 CONECT O11 2 C1 H12 CONECT C11 4 C1 1H11 2H11 3H11 CONECT C21 4 C2 C22 C2A O2A CONECT C22 4 C21 C23 O2A H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C2B C2C CONECT C2A 4 C21 1HA 2HA 3HA CONECT O2A 2 C21 C22 CONECT C2B 4 C25 1HB 2HB 3HB CONECT C2C 4 C25 1HC 2HC 3HC CONECT O31 2 C3 C31 CONECT C31 4 O31 1H1 2H1 3H1 CONECT O41 1 C4 CONECT O1 2 C2 HO1 CONECT 1HC 1 C2C CONECT 2HC 1 C2C CONECT 3HC 1 C2C CONECT 1HB 1 C2B CONECT 2HB 1 C2B CONECT 3HB 1 C2B CONECT H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H22 1 C22 CONECT 1HA 1 C2A CONECT 2HA 1 C2A CONECT 3HA 1 C2A CONECT HO1 1 O1 CONECT H3 1 C3 CONECT 1H1 1 C31 CONECT 2H1 1 C31 CONECT 3H1 1 C31 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H12 1 O11 END HET OVA 47 HETSYN OVA OVALICIN HETNAM OVA 3,4-DIHYDROXY-2-METHOXY-4-METHYL-3-[2-METHYL-3-(3- HETNAM 2 OVA METHYL-BUT-2-ENYL) -OXIRANYL]-CYCLOHEXANONE FORMUL OVA C16 H26 O5 RESIDUE OX 1 CONECT O 0 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 H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C2 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C15 CONECT H9 1 C12 CONECT H10 1 C16 CONECT H11 1 C13 CONECT H12 1 C9 CONECT H13 1 C9 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 O5 H1 C7 C2 CONECT C2 4 C1 H2 O2 C3 CONECT O2 2 C2 HO2 CONECT C3 4 C2 H3 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H4 O4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 H5 O5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 1H6 2H6 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 1H9 2H9 3H9 CONECT HO6 1 O6 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 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 OX2 31 HETNAM OX2 2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1,3,4-OXADIAZOLE FORMUL OX2 C9 H14 N2 O6 RESIDUE OXA 7 CONECT O1 1 C1 CONECT C1 4 O1 C2 1H1 2H1 CONECT C2 3 C1 1H2 2H2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 END HET OXA 7 HETNAM OXA OXYDIMETHYLENE GROUP FORMUL OXA C2 H4 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 HN5 1 N5 CONECT H4 1 C4 CONECT HN3 1 N3 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 1H1' 2H1' 3H1' CONECT C2' 4 C2 1H2' 2H2' 3H2' CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 3H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 3H2' 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 1H2 2H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O8 1 C8 CONECT H1 1 N1 CONECT 1H2 1 N2 CONECT 2H2 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 H2 N1 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 H8 C7 CONECT C5 3 C10 H5 C6 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 1H11 2H11 CONECT C12 4 N1 1H12 2H12 C13 CONECT C13 4 C12 1H13 2H13 3H13 CONECT O2 2 C1 HO2 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H5 1 C5 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT HO2 1 O2 END HET OXI 30 HETNAM OXI OXOLINIC ACID FORMUL OXI C13 H11 N1 O5 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 1HN 2HN CONECT O1 1 C1 CONECT C2 3 C1 O2 O3 CONECT O2 1 C2 CONECT O3 2 C2 HO3 CONECT 1HN 1 N1 CONECT 2HN 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 1H5 2H5 CONECT C1 4 C5 C3 C4 C2 CONECT C3 4 C1 1H3 2H3 3H3 CONECT C4 4 C1 1H4 2H4 3H4 CONECT C2 4 C1 1H2 2H2 3H2 CONECT C6 4 C5 C9 C8 C7 CONECT C9 3 C6 C10 C14 CONECT C8 4 C6 1H8 2H8 3H8 CONECT C7 4 C6 1H7 2H7 3H7 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 1H16 2H16 CONECT C17 4 C16 O18 1H17 2H17 CONECT O18 2 C17 C19 CONECT C19 4 O18 C20 1H19 2H19 CONECT C20 4 C19 O21 1H20 2H20 CONECT O21 2 C20 C22 CONECT C22 4 O21 C23 1H22 2H22 CONECT C23 4 C22 O24 1H23 2H23 CONECT O24 2 C23 C25 CONECT C25 4 O24 C26 1H25 2H25 CONECT C26 4 C25 O27 1H26 2H26 CONECT O27 2 C26 C28 CONECT C28 4 O27 C29 1H28 2H28 CONECT C29 4 C28 O30 1H29 2H29 CONECT O30 2 C29 C31 CONECT C31 4 O30 C32 1H31 2H31 CONECT C32 4 C31 O33 1H32 2H32 CONECT O33 2 C32 C34 CONECT C34 4 O33 C35 1H34 2H34 CONECT C35 4 C34 O36 1H35 2H35 CONECT O36 2 C35 C37 CONECT C37 4 O36 C38 1H37 2H37 CONECT C38 4 C37 O39 1H38 2H38 CONECT O39 2 C38 C40 CONECT C40 4 O39 C41 1H40 2H40 CONECT C41 4 C40 O42 1H41 2H41 CONECT O42 2 C41 C43 CONECT C43 4 O42 C44 1H43 2H43 CONECT C44 4 C43 O45 1H44 2H44 CONECT O45 2 C44 H45 CONECT H45 1 O45 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 END HET OXN 107 HETSYN OXN ALPHA-[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENYL]-OMEGA- HETSYN 2 OXN HYDROXYPOLY(OXY-1,2-ETHANEDIYL); TRITON X-100 HETNAM OXN OXTOXYNOL-10 FORMUL OXN C34 H62 O11 RESIDUE OXO 1 CONECT O 0 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 1H5 2H5 3H5 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 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 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 HO9 C6 CONECT C6 3 O9 O8 C2 CONECT O8 1 C6 CONECT C2 3 C6 N3 C1 CONECT C1 3 C2 N5 O7 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 C5 C3 CONECT C3 4 C4 C2 1H3 2H3 CONECT C2 4 C3 C1 1H2 2H2 CONECT C1 4 C2 C6 C17 C16 CONECT C17 4 C1 1H17 2H17 3H17 CONECT C16 4 C1 1H16 2H16 3H16 CONECT C5 3 C4 C6 C18 CONECT C18 4 C5 1H18 2H18 3H18 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 C19 4 C9 1H19 2H19 3H19 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 1H20 2H20 3H20 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 O1 1H15 2H15 CONECT O1 2 C15 HO1 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT HO1 1 O1 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT H8 1 C8 CONECT H7 1 C7 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 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 1H3 2H3 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 1H3 1 C3 CONECT 2H3 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 OXX 20 CONECT N 3 CA 1HN 2HN CONECT CA 4 N C HA CB CONECT CB 4 CA 1HB 2HB CG 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 O4 O CONECT O 1 C CONECT O4 2 C HO4 CONECT HO4 1 O4 CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB END HET OXX 20 HETNAM OXX OXALYL-ASPARTYL ANHYDRIDE FORMUL OXX C6 H6 N1 O7 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 1H1C 2H1C CONECT C5 4 C6 O5 C4 H2 CONECT C4 4 C5 O4 C3 H3 CONECT C3 4 C4 O3 C2 H4 CONECT C2 4 C3 N1 1H5C 2H5C 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 H2 1 C5 CONECT H1 1 N1 CONECT 1H1C 1 C6 CONECT 2H1C 1 C6 CONECT H3 1 C4 CONECT HA 1 O6 CONECT HB 1 O4 CONECT H4 1 C3 CONECT HC 1 O3 CONECT 1H5C 1 C2 CONECT 2H5C 1 C2 END HET OXZ 21 HETNAM OXZ TETRAHYDROOXAZINE FORMUL OXZ C5 H11 N1 O4 RESIDUE P 44 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 1H2* 2H2* 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 1H6A 2H6A CONECT C7A 4 C6A C8A 1H7A 2H7A CONECT C8A 4 N1 C7A 1H8A 2H8A CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT *HO3 1 O3* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H8 1 C8 CONECT H2 1 N2 CONECT 1H6A 1 C6A CONECT 2H6A 1 C6A CONECT 1H7A 1 C7A CONECT 2H7A 1 C7A CONECT 1H8A 1 C8A CONECT 2H8A 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 3CL1 C4A C6A CONECT C6A 3 C5A C1A H6A CONECT C1A 3 C6A N6 C2A 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 N1 C5 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C4 3 C5 N9 N3 CONECT N9 3 C4 C8 C10 CONECT C10 4 N9 C11 C12 H10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT C12 4 C10 1H12 2H12 3H12 CONECT C8 3 N7 N9 H8 CONECT N3 2 C4 C2 CONECT C2 3 N3 N21 N1 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 1H26 2H26 3H26 CONECT C27 4 C25 1H27 2H27 3H27 CONECT C23 4 C22 O24 1H23 2H23 CONECT O24 2 C23 H24 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT H25 1 C25 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H24 1 O24 CONECT H21 1 N21 CONECT HN6 1 N6 CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H6A 1 C6A CONECT H8 1 C8 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 END HET P01 52 HETSYN P01 PURVALANOL A HETNAM P01 2-({6-[(3-CHLOROPHENYL)AMINO]-9-ISOPROPYL-9H-PURIN-2- HETNAM 2 P01 YL}AMINO)-3-METHYLBUTAN-1-OL FORMUL P01 C19 H25 N6 O1 CL1 RESIDUE P0E 122 CONECT O1 2 C2 C11 CONECT C2 4 O1 C4 H2 C3 CONECT C3 4 C2 1H3 2H3 O5 CONECT C4 4 C2 O6 1H4 2H4 CONECT O5 2 C3 C13 CONECT O6 2 C4 P8 CONECT O7 1 P8 CONECT P8 4 O6 O7 O10 O9 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 1H15 2H15 C16 CONECT C16 4 C15 1H16 2H16 C17 CONECT C17 4 C16 1H17 2H17 C18 CONECT C18 4 C17 1H18 2H18 C19 CONECT C19 4 C18 1H19 2H19 C20 CONECT C20 4 C19 1H20 2H20 C21 CONECT C21 4 C20 1H21 2H21 C22 CONECT C22 3 C21 H22 C23 CONECT C23 3 C22 H23 C34 CONECT C24 4 C13 1H24 2H24 C25 CONECT C25 4 C24 1H25 2H25 C26 CONECT C26 4 C25 1H26 2H26 C27 CONECT C27 4 C26 1H27 2H27 C28 CONECT C28 4 C27 1H28 2H28 C29 CONECT C29 4 C28 1H29 2H29 C30 CONECT C30 4 C29 1H30 2H30 C31 CONECT C31 3 C30 H31 C32 CONECT C32 3 C31 H32 C33 CONECT C33 4 C32 1H33 2H33 C35 CONECT C34 4 C23 1H34 2H34 C42 CONECT C35 4 C33 1H35 2H35 C36 CONECT C36 4 C35 1H36 2H36 C37 CONECT C37 4 C36 1H37 2H37 C38 CONECT C38 4 C37 1H38 2H38 C39 CONECT C39 4 C38 1H39 2H39 C40 CONECT C40 4 C39 1H40 2H40 C41 CONECT C41 4 C40 1H41 2H41 3H41 CONECT C42 4 C34 1H42 2H42 C43 CONECT C43 4 C42 1H43 2H43 C44 CONECT C44 4 C43 1H44 2H44 C45 CONECT C45 4 C44 1H45 2H45 C46 CONECT C46 4 C45 1H46 2H46 3H46 CONECT C47 4 O10 C48 1H47 2H47 CONECT C48 4 C47 O49 1H48 2H48 CONECT O49 2 C48 H49 CONECT H49 1 O49 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT HO9 1 O9 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H2 1 C2 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 3H46 1 C46 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 END HET P0E 122 HETSYN P0E (2S)-2-[(9E)-HEXADEC-9-ENOYLOXY]-3-{[HYDROXY(2- HETSYN 2 P0E HYDROXYETHOXY)PHOSPHORYL]OXY}PROPYL (9E)-OCTADEC-9- HETSYN 3 P0E 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 1H2A 2H2A 3H2A CONECT C3 3 O3 C2 C4 CONECT C4 3 C3 C5 C4A 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 1H5A 2H5A 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 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT H6 1 C6 CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT H4A 1 C4A CONECT H1 1 O4A CONECT H4B 1 O4B CONECT HO3 1 O3 END HET P0P 29 HETNAM P0P [4-(DIHYDROXYMETHYL)-5-HYDROXY-6-METHYLPYRIDIN-3-YL] HETNAM 2 P0P METHYL DIHYDROGEN PHOSPHATE FORMUL P0P C8 H12 N1 O7 P1 RESIDUE P10 64 CONECT C12 3 C2 O13 C14 CONECT C2 4 C12 O1 1H02 2H02 CONECT O1 2 C2 H01 CONECT O13 1 C12 CONECT C14 4 C12 C15 N23 H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 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 1H27 2H27 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 1H38 2H38 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 H41 1 C41 CONECT H42 1 C42 CONECT H44 1 C44 CONECT H40 1 C40 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT H34 1 N34 CONECT H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H23 1 N23 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H01 1 O1 CONECT 1H02 1 C2 CONECT 2H02 1 C2 END HET P10 64 HETNAM P10 [1-(3-HYDROXY-2-OXO-1-PHENETHYL-PROPYLCARBAMOYL)2- HETNAM 2 P10 PHENYL-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 H5 N2 CONECT N2 3 C2 C5 C3 CONECT C3 4 N2 1H3 2H3 3H3 CONECT C1 3 C2 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 HN1 C9 CONECT C7 3 C8 N5 C6 CONECT C8 3 C7 H8 C9 CONECT C9 3 N1 C8 C10 CONECT C10 3 C9 H10 N5 CONECT N5 3 C7 C10 C11 CONECT C11 4 N5 1H11 2H11 3H11 CONECT C6 3 C7 O2 N4 CONECT O2 1 C6 CONECT N4 3 C6 HN4 C13 CONECT C13 4 N4 1H13 2H13 C14 CONECT C14 4 C13 1H14 2H14 C12 CONECT C12 3 C14 O3 N6 CONECT O3 1 C12 CONECT N6 3 C12 HN6 C18 CONECT C16 3 N9 N8 C15 CONECT N9 2 C16 C18 CONECT C18 3 N6 N9 C19 CONECT C19 3 C18 H19 N8 CONECT N8 3 C16 C19 C17 CONECT C17 4 N8 1H17 2H17 3H17 CONECT C15 3 C16 O4 N7 CONECT O4 1 C15 CONECT N7 3 C15 HN7 C21 CONECT C21 4 N7 1H21 2H21 C22 CONECT C22 4 C21 1H22 2H22 C20 CONECT C20 3 C22 O5 N10 CONECT O5 1 C20 CONECT N10 3 C20 NH10 C26 CONECT C24 3 N13 N12 C23 CONECT N13 2 C24 C26 CONECT C26 3 N10 N13 C27 CONECT C27 3 C26 H27 N12 CONECT N12 3 C24 C27 C25 CONECT C25 4 N12 1H25 2H25 3H25 CONECT C23 3 C24 O6 N11 CONECT O6 1 C23 CONECT N11 3 C23 NH11 C31 CONECT C29 3 C30 N15 C28 CONECT C30 3 C29 H30 C31 CONECT C31 3 N11 C30 C32 CONECT C32 3 C31 H32 N15 CONECT N15 3 C29 C32 C33 CONECT C33 4 N15 1H33 2H33 3H33 CONECT C28 3 C29 O7 N14 CONECT O7 1 C28 CONECT N14 3 C28 NH14 C35 CONECT C35 4 N14 1H35 2H35 C36 CONECT C36 4 C35 1H36 2H36 C34 CONECT C34 3 C36 O8 N16 CONECT O8 1 C34 CONECT N16 3 C34 NH16 C37 CONECT C37 4 N16 1H37 2H37 C38 CONECT C38 4 C37 1H38 2H38 C39 CONECT C39 4 C38 N17 1H39 2H39 CONECT N17 4 C39 NH17 C40 C41 CONECT C40 4 N17 1H40 2H40 3H40 CONECT C41 4 N17 1H41 2H41 3H41 CONECT H5 1 C5 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT HN4 1 N4 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT HN6 1 N6 CONECT H19 1 C19 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT HN7 1 N7 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT NH10 1 N10 CONECT H27 1 C27 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT NH11 1 N11 CONECT H30 1 C30 CONECT H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT NH14 1 N14 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT NH16 1 N16 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT NH17 1 N17 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 END HET P11 122 HETNAM P11 IMIDAZOLE-PYRROLE-BETA ALANINE-IMIDAZOLE-BETA ALANINE- HETNAM 2 P11 IMIDAZOLE-PYRROLE-BETA ALANINE-DIMETHYLAMINO HETNAM 3 P11 PROPYLAMIDE FORMUL P11 C41 H56 N17 O8 1+ RESIDUE P12 53 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 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG NE 1HD 2HD CONECT NE 4 CD 1HE 2HE 3HE CONECT CG1 4 CD1 NB 1HG1 2HG1 CONECT CD1 4 CG1 NE1 1HD1 2HD1 CONECT NE1 3 CD1 CD2 CZ CONECT CD2 4 NE1 CG2 1HD2 2HD2 CONECT CG2 4 CD2 NB 1HG2 2HG2 CONECT NB 4 CG1 CG2 CA HB CONECT CA 4 C2 NB 1HA 2HA CONECT CZ 3 NE1 NH1 NH2 CONECT NH1 3 CZ 1HH1 2HH1 CONECT NH2 3 CZ 1HH2 2HH2 CONECT OA1 2 C4 CB1 CONECT CB1 4 OA1 1HB1 2HB1 3HB CONECT H5 1 C5 CONECT H3 1 C3 CONECT H6 1 C6 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 NE CONECT 2HE 1 NE CONECT 3HE 1 NE CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT HB 1 NB CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1HH1 1 NH1 CONECT 2HH1 1 NH1 CONECT 1HH2 1 NH2 CONECT 2HH2 1 NH2 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 3HB 1 CB1 END HET P12 53 HETSYN P12 RBT205 INHIBITOR HETNAM P12 4-[AMINO(IMINO)METHYL]-1-[2-(3-AMMONIOPROPOXY)-5- HETNAM 2 P12 METHOXYBENZYL]PIPERAZIN-1-IUM FORMUL P12 C16 H30 N5 O2 RESIDUE P13 67 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 4 CB 1HN 2HN 3HN CONECT CB 4 N CA 1HB 2HB CONECT CA 4 CB C 1HA 2HA CONECT C 4 CA O 1HC 2HC CONECT O 2 C5 C CONECT CA1 4 C4 NB 1HA1 2HA1 CONECT NB 4 CA1 CG 1HB1 2HB1 CONECT CG 4 NB CD 1HG 2HG CONECT CD 4 CG NE 1HD 2HD CONECT NE 4 CD CH1 CH2 HE CONECT CH1 4 NE CI1 1HH1 2HH1 CONECT CI1 4 CH1 NJ 1HI1 2HI1 CONECT NJ 4 CI1 CI2 1HJ 2HJ CONECT CI2 4 NJ CH2 1HI2 2HI2 CONECT CH2 4 NE CI2 1HH2 2HH2 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 1HN 1 N CONECT 2HN 1 N CONECT 3HN 1 N CONECT 1HC 1 C CONECT 2HC 1 C CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HB1 1 NB CONECT 2HB1 1 NB CONECT HE 1 NE CONECT 1HJ 1 NJ CONECT 2HJ 1 NJ CONECT 1HA1 1 CA1 CONECT 2HA1 1 CA1 CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HH1 1 CH1 CONECT 2HH1 1 CH1 CONECT 1HI1 1 CI1 CONECT 2HI1 1 CI1 CONECT 1HI2 1 CI2 CONECT 2HI2 1 CI2 CONECT 1HH2 1 CH2 CONECT 2HH2 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 67 HETSYN P13 RBT550 INHIBITOR HETNAM P13 N-[2-(3-AMINOPROPOXY)-5-(1H-INDOL-5-YL)BENZYL]-N-(2- HETNAM 2 P13 PIPERAZIN-1-YLETHYL)AMINE FORMUL P13 C24 H37 N5 O1 RESIDUE P14 57 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 1HB 2HB CONECT CG 4 CB ND 1HG 2HG CONECT ND 3 CG CE HD CONECT CE 3 ND NZ1 NZ2 CONECT NZ1 3 CE 1HZ1 2HZ1 CONECT NZ2 3 CE 1HZ2 2HZ2 CONECT CA 4 C2 NB 1HA 2HA CONECT NB 4 CA CG1 1HB1 2HB1 CONECT CG1 4 NB CD 1HG1 2HG1 CONECT CD 4 CG1 CE1 1HD 2HD CONECT CE1 4 CD CZ 1HE 2HE CONECT CZ 4 CE1 NH 1HZ 2HZ CONECT NH 3 CZ CI HH CONECT CI 3 NH NJ1 NJ2 CONECT NJ1 3 CI 1HJ1 2HJ1 CONECT NJ2 3 CI 1HJ2 2HJ2 CONECT O1 2 C4 C11 CONECT C11 4 O1 1H1 2H1 3H1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT HD 1 ND CONECT 1HZ1 1 NZ1 CONECT 2HZ1 1 NZ1 CONECT 1HZ2 1 NZ2 CONECT 2HZ2 1 NZ2 CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1HB1 1 NB CONECT 2HB1 1 NB CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE1 CONECT 2HE 1 CE1 CONECT 1HZ 1 CZ CONECT 2HZ 1 CZ CONECT HH 1 NH CONECT 1HJ1 1 NJ1 CONECT 2HJ1 1 NJ1 CONECT 1HJ2 1 NJ2 CONECT 2HJ2 1 NJ2 CONECT 1H1 1 C11 CONECT 2H1 1 C11 CONECT 3H1 1 C11 END HET P14 57 HETSYN P14 RBT203 INHIBITOR HETNAM P14 N-[2-(2-{[(4-{[AMINO(IMINO)METHYL]AMINO}BUTYL)AMINO] HETNAM 2 P14 METHYL}-4-METHOXYPHENOXY)ETHYL]GUANIDINE FORMUL P14 C16 H32 N7 O2 RESIDUE P15 48 CONECT C13 4 O6 1H13 2H13 3H13 CONECT O6 2 C13 C12 CONECT C12 4 O6 C11 1H12 2H12 CONECT C11 4 C12 O5 1H11 2H11 CONECT O5 2 C11 C10 CONECT C10 4 O5 C9 1H10 2H10 CONECT C9 4 C10 O4 1H9 2H9 CONECT O4 2 C9 C8 CONECT C8 4 O4 C7 1H8 2H8 CONECT C7 4 C8 O3 1H7 2H7 CONECT O3 2 C7 C6 CONECT C6 4 O3 C5 1H6 2H6 CONECT C5 4 C6 O2 1H5 2H5 CONECT O2 2 C5 C4 CONECT C4 4 O2 C3 1H4 2H4 CONECT C3 4 C4 O1 1H3 2H3 CONECT O1 2 C3 C2 CONECT C2 4 O1 C1 1H2 2H2 CONECT C1 4 C2 OXT 1H1 2H1 CONECT OXT 2 C1 HOXT CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 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 HO1 C2 CONECT C2 4 O1 1H2 2H2 C3 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 H4 C5 CONECT C5 3 C4 H5 C6 CONECT C6 3 C5 H6 C7 CONECT C7 3 C6 N9 C8 CONECT N9 3 C7 HN9 C10 CONECT C10 3 N9 N11 N15 CONECT N11 2 C10 C12 CONECT C12 3 N11 H12 C13 CONECT C13 3 C12 C16 C14 CONECT C16 3 C13 H16 C17 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 1H20 2H20 3H20 CONECT C22 3 C17 C27 C23 CONECT C27 3 C22 CL28 C26 CONECT CL28 1 C27 CONECT C26 3 C27 H26 C25 CONECT C25 3 C26 H25 C24 CONECT C24 3 C25 H24 C23 CONECT C23 3 C22 C24 CL29 CONECT CL29 1 C23 CONECT C8 3 C3 C7 H8 CONECT HO1 1 O1 CONECT 1H2 1 C2 CONECT 2H2 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 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 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] HETNAM 2 P16 AMINO}-8-METHYLPYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE FORMUL P16 C21 H16 N4 O2 CL2 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 H1 1 N9 CONECT H2 1 C12 CONECT H3 1 C16 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 H10 1 C8 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H14 1 C4 CONECT H15 1 C5 CONECT H16 1 C6 END HET P17 45 HETSYN P17 PD173955 HETNAM P17 6-(2,6-DICHLORO-PHENYL)-8-METHYL-2-(3-METHYLSULFANYL- HETNAM 2 P17 PHENYLAMINO)-8H-PYRIDO[2,3-D]PYRIMIDIN-7-ONE FORMUL P17 C21 H16 N4 O1 S1 CL2 RESIDUE P1A 77 CONECT C5 4 C4 H5 C6 C10 CONECT C10 4 C5 C9 C19 C1 CONECT C1 4 C10 1H1 2H1 C2 CONECT C2 4 C1 C3 H2 O2 CONECT C3 4 C2 O3 H3 C4 CONECT C4 4 C5 C3 1H4 2H4 CONECT C9 4 C10 C8 H9 C11 CONECT C19 4 C10 1H19 2H19 3H19 CONECT C11 4 C9 1H11 2H11 C12 CONECT C8 3 C9 C7 C14 CONECT C12 4 C11 1H12 2H12 C13 CONECT C14 4 C8 C15 C13 O14 CONECT C13 4 C12 C14 C18 C17 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C17 4 C13 H17 C16 C20 CONECT O14 2 C14 H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C20 4 C17 O20 C21 C22 CONECT C16 4 C17 C15 1H16 2H16 CONECT C22 4 C20 H22 O22 C23 CONECT O20 2 C20 H20 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C6 3 C5 O6 C7 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 1H23 2H23 C24 CONECT C24 4 C23 1H24 2H24 C25 CONECT C25 4 C24 H25 C26 C27 CONECT C26 4 C25 1H26 2H26 3H26 CONECT C27 4 C25 1H27 2H27 3H27 CONECT O6 1 C6 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H14 1 O14 CONECT H20 1 O20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT H22 1 C22 CONECT H1 1 O22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 END HET P1A 77 HETSYN P1A PONASTERONE A, 25-DEOXYECDYSTERONE, 25-DEOXY-20- HETSYN 2 P1A HYDROXYECDYSONE, 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 1H3C 2H3C CONECT C4 4 C3 C7 1H4C 2H4C CONECT C7 4 C4 C10 1H7C 2H7C 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 1H14 2H14 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 C37 C33 CONECT C33 4 C32 1H33 2H33 3H33 CONECT C37 4 C32 S 1H37 2H37 CONECT O42 2 C31 1H42 CONECT O43 1 C31 CONECT S 2 C16 C37 CONECT H2 1 C2 CONECT H20 1 O20 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 1H14 1 N14 CONECT 2H14 1 N14 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H16 1 C16 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT 1H42 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 C1P O4 O2 CONECT O4 2 P HO4 CONECT O2 1 P CONECT C1P 4 P C1 1H1P 2H1P CONECT C1 4 C1P O2' O3' H1 CONECT O3' 2 C1 C3' CONECT O2' 2 C1 C2' CONECT C2' 4 O2' C1' C3' H2' CONECT C3' 4 O3' C2' C4' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' O5' 1H5' 2H5' 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 C6 C4 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 H5' 1 O5' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN7 1 N7 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H2' 1 C2' CONECT H1 1 C1 CONECT 1H1P 1 C1P CONECT 2H1P 1 C1P CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H3' 1 C3' 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- HETNAM 3 P1D D][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 C1P O4 O2 CONECT O4 2 P HO4 CONECT O2 1 P CONECT C1P 4 P C1 1H1P 2H1P CONECT C1 4 C1P O3' O2' H1 CONECT O3' 2 C1 C3' CONECT O2' 2 C1 C2' CONECT C2' 4 O2' C1' C3' H2' CONECT C3' 4 O3' C2' C4' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' 1H5' 2H5' 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 C6 C4 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 1HN2 2HN2 CONECT N1 3 C2 C6 HN1 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H5' 1 O5' CONECT H3' 1 C3' CONECT H1 1 C1 CONECT 1H1P 1 C1P CONECT 2H1P 1 C1P CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H2' 1 C2' 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- HETNAM 2 P1G YL)-6-(HYDROXYMETHYL)-TETRAHYDROFURO[3,4-D][1,3]DIOXOL HETNAM 3 P1G -2-YL)METHYLPHOSPHONIC ACID FORMUL P1G C12 H16 N5 O8 P1 RESIDUE P1L 61 CONECT O 1 C CONECT N 3 CA 1H3N 2H3N CONECT CA 4 N CB C H4 CONECT CB 4 CA SG 1H5C 2H5C CONECT SG 2 CB C7 CONECT C7 3 SG O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 C9 1H8C 2H8C CONECT C9 4 C8 C10 1H9C 2H9C CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C 3 O CA OXT CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 1H22 2H22 3H22 CONECT OXT 2 C HO' CONECT 1H3N 1 N CONECT 2H3N 1 N CONECT H4 1 CA CONECT 1H5C 1 CB CONECT 2H5C 1 CB CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT HO' 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 94 CONECT O1 1 P1 CONECT O2 1 P1 CONECT P1 4 O1 O2 O4 O3 CONECT O3 2 P1 C1 CONECT C1 4 O3 H1 H2 C2 CONECT C2 4 C1 H3 H4 N1 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 H16 O7 CONECT C8 4 C7 O5 H17 H18 CONECT O5 2 C8 C9 CONECT C9 3 O5 C10 O6 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 H38 H39 C21 CONECT C21 4 C20 H40 H41 C22 CONECT C22 4 C21 H42 H43 C23 CONECT C23 4 C22 H44 H45 C24 CONECT C24 4 C23 H46 H47 C25 CONECT C25 4 C24 H48 H49 C26 CONECT C26 4 C25 H50 H51 C27 CONECT C27 4 C26 H52 H53 C28 CONECT C28 4 C27 H54 H55 H56 CONECT H35 1 C18 CONECT H36 1 C18 CONECT H37 1 C18 CONECT H33 1 C17 CONECT H34 1 C17 CONECT H31 1 C16 CONECT H32 1 C16 CONECT H29 1 C15 CONECT H30 1 C15 CONECT H27 1 C14 CONECT H28 1 C14 CONECT H25 1 C13 CONECT H26 1 C13 CONECT H23 1 C12 CONECT H24 1 C12 CONECT H21 1 C11 CONECT H22 1 C11 CONECT H19 1 C10 CONECT H20 1 C10 CONECT H17 1 C8 CONECT H18 1 C8 CONECT H16 1 C7 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 CONECT H14 1 C6 CONECT H15 1 C6 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 END HET P1O 94 HETNAM P1O 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE FORMUL P1O C28 H56 N1 O8 P1 RESIDUE P1P 14 CONECT P 3 O5* O1P O2P CONECT O1P 1 P CONECT O2P 1 P CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* 1H4* 2H4* CONECT C3* 4 C4* 1H3* 2H3* O3* CONECT O3* 1 C3* CONECT 1H3* 1 C3* CONECT 2H3* 1 C3* CONECT 1H4* 1 C4* CONECT 2H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* 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 P1S 37 CONECT C1 4 O1 C5 1H1 2H1 CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C6 CONECT C3 3 C2 C9 C4 CONECT C4 4 C3 O2 C5 H4 CONECT C5 4 C1 C4 O5 C11 CONECT C6 3 C2 C7 H6 CONECT C7 3 C6 C17 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C3 C8 H9 CONECT O2 2 C4 C10 CONECT C10 3 O2 C12 C11 CONECT C11 3 C5 C10 C15 CONECT C12 3 C10 C13 H12 CONECT C13 3 C12 O3 C14 CONECT C14 3 C13 C15 O4 CONECT C15 3 C11 C14 H15 CONECT O3 2 C13 C16 CONECT C16 4 O3 O4 1H16 2H16 CONECT O4 2 C14 C16 CONECT O5 2 C5 HO5 CONECT C17 4 C7 O6 1H17 2H17 CONECT O6 2 C17 HO6 CONECT HO6 1 O6 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H6 1 C6 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT HO5 1 O5 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H12 1 C12 CONECT H4 1 C4 END HET P1S 37 HETSYN P1S PISATIN HETNAM P1S (6AR,12AR)-3-(HYDROXYMETHYL)-6H-[1,3]DIOXOLO[5,6][1] HETNAM 2 P1S BENZOFURO[3,2-C]CHROMEN-6A(12AH)-OL FORMUL P1S C17 H14 O6 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 1H21 2H21 3H21 CONECT C20 4 C21 C19 1H20 2H20 CONECT C19 4 C20 C18 1H19 2H19 CONECT C18 4 C19 C4 1H18 2H18 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 H15 1 C15 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H7 1 C7 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 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 1H1 2H1 CONECT C2 4 C1 C3 C13 H2 CONECT C3 3 C2 C6 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N9 C8 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 1H12 2H12 CONECT C13 3 C2 O14 O15 CONECT O14 1 C13 CONECT O15 2 C13 H15 CONECT CL16 1 C6 CONECT H11 1 N11 CONECT 1H12 1 N12 CONECT 2H12 1 N12 CONECT HN9 1 N9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT HS 1 S CONECT H15 1 O15 END HET P20 29 HETNAM P20 2-(5-{[AMINO(IMINO)METHYL]AMINO}-2-CHLOROPHENYL)-3- HETNAM 2 P20 SULFANYLPROPANOIC ACID FORMUL P20 C10 H12 N3 O2 CL1 S1 RESIDUE P22 18 CONECT C6 3 C7 1H6 2H6 CONECT C7 4 C6 O7 1H7 2H7 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H1A 1 O1A CONECT H1B 1 O1B CONECT H3B 1 O3B END HET P22 18 HETNAM P22 ETHYL DIHYDROGEN DIPHOSPHATE FORMUL P22 C2 H7 O7 P2 RESIDUE P23 22 CONECT C5 4 C6 1H5 2H5 3H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 O7 1H7 2H7 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 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 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 1HN1 2HN1 CONECT C2 4 N1 C3 1H2 2H2 CONECT C3 4 C2 N4 1H3 2H3 CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 N9 1H8 2H8 CONECT N9 3 C8 1HN9 2HN9 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT HN4 1 N4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1HN9 1 N9 CONECT 2HN9 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 1H4 2H4 CONECT CM4 4 C4 1HM4 2HM4 3HM4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 O7 1H7 2H7 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 1HM4 1 CM4 CONECT 2HM4 1 CM4 CONECT 3HM4 1 CM4 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 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 1H32 2H32 CONECT C33 3 C32 C4B C4A 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 P40 F38 F39 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 1H12 2H12 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 C6B C6A CONECT C6A 3 C51 C53 H6A CONECT C6B 3 C51 C54 H6B CONECT C55 3 C54 F57 C53 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 C8A C7B 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 H41 1 O41 CONECT H42 1 O42 CONECT H5B 1 C5B CONECT H4B 1 C4B CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H2B 1 C2B CONECT H1B 1 C1B CONECT H21 1 O21 CONECT H22 1 O22 CONECT H6B 1 C6B CONECT H54 1 C54 CONECT H6A 1 C6A CONECT H8A 1 C8A CONECT H9A 1 C9A CONECT H9B 1 C9B CONECT H8B 1 C8B END HET P27 69 HETNAM P27 {[2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-2-(3,4- HETNAM 2 P27 DIFLUOROPHENYL)PROPANE-1,3-DIYL]BIS[4,1- HETNAM 3 P27 PHENYLENE(DIFLUOROMETHYLENE)]}BIS(PHOSPHONIC ACID) FORMUL P27 C29 H23 N3 O6 F6 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 1H7 2H7 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 1H82 2H82 3H82 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' C4' N3 CONECT N3 3 C3' O31 O32 CONECT O31 1 N3 CONECT O32 1 N3 CONECT C4' 3 C3' C5' O4' CONECT O4' 2 C4' HO4 CONECT C5' 3 C4' C6' N5 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT HO1 1 O10 CONECT HN8 1 N8 CONECT 1H82 1 C82 CONECT 2H82 1 C82 CONECT 3H82 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 28 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 H2 H3 C2 CONECT C2 4 C1 H4 O7 C3 CONECT C3 4 C2 H5 H6 O5 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 H1 1 O3 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C5 END HET P2A 28 HETNAM P2A 1,2-DIETHANOYL-SN-GLYCERO-3-PHOSPHATE FORMUL P2A C7 H12 O8 P1 RESIDUE P2C 30 CONECT CL8 1 C1 CONECT C1 3CL8 C6 C2 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 H4 C5 CONECT C6 3 C1 C5 H6 CONECT C5 3 C4 C6 N18 CONECT N18 3 C5 H18 C14 CONECT C14 3 N18 C13 C15 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 H18 1 N18 CONECT H12 1 C12 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H20 1 O20 CONECT H6 1 C6 END HET P2C 30 HETSYN P2C 2-[3,5-DICHLORO-4-(2-{2-[2(2-MERCAPTOETHOXY)ETHOXY] HETSYN 2 P2C ETHOXY}ETHOXY)PHENYLAMINO]BENZOIC ACID HETNAM P2C 2-[(3,5-DICHLORO-4-TRIOXIDANYLPHENYL)AMINO]BENZOIC ACID FORMUL P2C C13 H9 N1 O5 CL2 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N9 C5 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' O3' P 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' 1H5' 2H5' CONECT O5' 2 C5' H5' CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H5' 1 O5' CONECT H3' 1 C3' CONECT H1 1 C1 CONECT H2' 1 C2' CONECT HO3 1 O3 CONECT HO4 1 O4 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- HETNAM 3 P2G YLPHOSPHONIC ACID FORMUL P2G C11 H14 N5 O8 P1 RESIDUE P2I 49 CONECT C1 4 C6 H1 O1 C2 CONECT C2 4 C1 H2 O9 C3 CONECT C3 4 C2 C4 H3 O10 CONECT C4 4 C3 O11 H4 C5 CONECT C5 4 C4 H5 O12 C6 CONECT C6 4 C1 C5 H6 O13 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 H7 H8 C8 CONECT C8 4 C7 H9 O5 C11 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 H13 H14 O7 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 H20 1 O11 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H21 1 O12 CONECT H6 1 C6 CONECT H22 1 O13 CONECT H1 1 C1 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 H2 1 C2 CONECT H18 1 O9 CONECT H3 1 C3 CONECT H19 1 O10 END HET P2I 49 HETNAM P2I 1,2-DIACETOYL-SN-GLYCERO-3-PHOSPHOINOSITOL FORMUL P2I C13 H22 O13 P1 RESIDUE P2N 42 CONECT C1 3 O1 O2 C2 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 1H8C 2H8C CONECT C9 3 C8 C10 O5 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 O1 1H17 2H17 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 H3 1 O3 CONECT HA 1 O4 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 END HET P2N 42 HETNAM P2N (5Z)-13-CHLORO-14,16-DIHYDROXY-3,4,7,8,9,10-HEXAHYDRO- HETNAM 2 P2N 1H-2-BENZOXACYCLOTETRADECINE-1,11(12H)-DIONE FORMUL P2N C17 H19 O5 CL1 RESIDUE P2O 16 CONECT C13 4 C14 O12 1H13 2H13 CONECT C9 4 C8 N10 1H9 2H9 CONECT C11 3 O11 N10 O12 CONECT C8 2 C9 C7 CONECT C7 2 C8 H7 CONECT C14 4 C13 N10 1H14 2H14 CONECT O11 1 C11 CONECT N10 3 C9 C11 C14 CONECT O12 2 C13 C11 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H7 1 C7 CONECT 1H14 1 C14 CONECT 2H14 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 2HOP CONECT O3P 2 P 3HOP CONECT O6* 2 P C5* CONECT C5* 4 O6* C4* 1H5* 2H5* 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 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 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- HETSYN 2 P2P BENZOIMIDAZOL-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 NS OP1 OP2 CONECT OP1 2 P HP1 CONECT OP2 2 P HP2 CONECT NS 2 P S CONECT S 4 NS CG OS CD CONECT OS 1 S CONECT CD 4 S 1HD 2HD CE CONECT CE 4 CD HE C2 CF CONECT C2 3 CE O2T O2 CONECT O2T 1 C2 CONECT O2 2 C2 HO2 CONECT CF 4 CE 1HF 2HF CH CONECT CH 4 CF 1HH 2HH 3HH CONECT CG 4 S CB 1HG 2HG CONECT CB 4 CG CA 1HB 2HB CONECT CA 4 CB C1 HA N CONECT N 3 CA 1HN 2HN CONECT C1 3 CA O1 O1T CONECT O1 2 C1 HO1 CONECT O1T 1 C1 CONECT HO1 1 O1 CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT HP1 1 OP1 CONECT HP2 1 OP2 CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT HE 1 CE CONECT HO2 1 O2 CONECT 1HF 1 CF CONECT 2HF 1 CF CONECT 1HH 1 CH CONECT 2HH 1 CH CONECT 3HH 1 CH END HET P2S 40 HETSYN P2S N-PHOSPHORYL (2S)-2-AMINO-4-[(2S)-2-CARBOXYBUTYL-(R)- HETSYN 2 P2S SULFONIMIDOYL]BUTANOIC ACID HETNAM P2S (2S)-2-AMINO-4-[[(2R)-2-CARBOXYBUTYL](PHOSPHONO) HETNAM 2 P2S SULFONIMIDOYL]BUTANOIC ACID FORMUL P2S C9 H19 N2 O8 P1 S1 RESIDUE P2T 46 CONECT P 4 O5* O3P O1P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* O4* H4* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* C2* N1 H1* CONECT N1 3 C1* C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 1H5M 2H5M 3H5M CONECT C2* 4 C1* O2* C3* H2* CONECT O2* 2 C2* CB' CONECT CB' 4 O2* CC' 1HB' 2HB' CONECT CC' 4 CB' CD' 1HC' 2HC' CONECT CD' 4 CC' 1HD' 2HD' 3HD' CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H3T CONECT O3P 2 P 3HOP CONECT 1HD' 1 CD' CONECT 2HD' 1 CD' CONECT 3HD' 1 CD' CONECT 1HC' 1 CC' CONECT 2HC' 1 CC' CONECT 1HB' 1 CB' CONECT 2HB' 1 CB' CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT H1* 1 C1* CONECT H6 1 C6 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT HN3 1 N3 CONECT 2HOP 1 O2P 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* 1H2* 2H2* CONECT C3* 4 C2* C4* O3* H3* CONECT C4* 4 C3* O4* C5* H4* CONECT O3* 2 C3* H3T CONECT O4* 2 C1* C4* 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 2HOP CONECT O3P 2 P 3HOP CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P END HET P2U 33 HETNAM P2U 2'-DEOXY-PSEUDOURIDINE-5'MONOPHOSPHATE FORMUL P2U C9 H13 N2 O8 P1 RESIDUE P2Y 19 CONECT NA 31HNA 2HNA C CONECT C 4 NA 1H 2H CA CONECT CA 4 C HA N CB CONECT N 3 CA HN CD CONECT CD 4 N 1HD 2HD CG CONECT CG 4 CD 1HG 2HG CB CONECT CB 4 CA CG 1HB 2HB CONECT 1HNA 1 NA CONECT 2HNA 1 NA CONECT 1H 1 C CONECT 2H 1 C CONECT HA 1 CA CONECT HN 1 N CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HB 1 CB CONECT 2HB 1 CB END HET P2Y 19 HETNAM P2Y (2S)-PYRROLIDIN-2-YLMETHYLAMINE FORMUL P2Y C5 H12 N2 RESIDUE P33 52 CONECT O22 2 H22 C21 CONECT C21 4 O22 1H21 2H21 C20 CONECT C20 4 C21 1H20 2H20 O19 CONECT O19 2 C20 C18 CONECT C18 4 O19 1H18 2H18 C17 CONECT C17 4 C18 1H17 2H17 O16 CONECT O16 2 C17 C15 CONECT C15 4 O16 1H15 2H15 C14 CONECT C14 4 C15 1H14 2H14 O13 CONECT O13 2 C14 C12 CONECT C12 4 O13 1H12 2H12 C11 CONECT C11 4 C12 1H11 2H11 O10 CONECT O10 2 C11 C9 CONECT C9 4 O10 1H9 2H9 C8 CONECT C8 4 C9 1H8 2H8 O7 CONECT O7 2 C8 C6 CONECT C6 4 O7 1H6 2H6 C5 CONECT C5 4 C6 1H5 2H5 O4 CONECT O4 2 C5 C3 CONECT C3 4 O4 1H3 2H3 C2 CONECT C2 4 C3 1H2 2H2 O1 CONECT O1 2 C2 HO1 CONECT H22 1 O22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 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 1HAA 2HAA 3HAA CONECT N 3 CAA CAB CA CONECT CAB 4 N 1HAB 2HAB 3HAB CONECT CA 4 N C 1HA 2HA CONECT C 3 CA O NAM CONECT O 1 C CONECT NAM 3 C CAP HAM CONECT CAP 3 NAM CAG CAK 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 NAN OAD 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 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 3HAA 1 CAA CONECT 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT 3HAB 1 CAB CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT HAM 1 NAM CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAN 1 NAN CONECT HAH 1 CAH CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAI 1 CAI CONECT HAK 1 CAK END HET P34 39 HETNAM P34 N~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6- HETNAM 2 P34 DIHYDROPHENANTHRIDIN-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 1H44 2H44 CONECT C45 4 C44 C46 1H45 2H45 CONECT C46 4 C45 C47 1H46 2H46 CONECT C47 4 C46 C48 1H47 2H47 CONECT C48 4 C47 C49 1H48 2H48 CONECT C49 4 C48 C50 1H49 2H49 CONECT C50 4 C49 C51 1H50 2H50 CONECT C51 4 C50 C52 1H51 2H51 CONECT C52 4 C51 C53 1H52 2H52 CONECT C53 4 C52 C54 1H53 2H53 CONECT C54 4 C53 C55 1H54 2H54 CONECT C55 4 C54 C56 1H55 2H55 CONECT C56 4 C55 C57 1H56 2H56 CONECT C57 4 C56 C58 1H57 2H57 CONECT C58 4 C57 1H58 2H58 3H58 CONECT O41 2 C42 C40 CONECT C40 4 O41 C38 1H40 2H40 CONECT C38 4 C40 C39 O37 H38 CONECT C39 4 C38 O19 1H39 2H39 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 1H14 2H14 CONECT C6 4 C14 O7 C8 H6 CONECT O7 2 C6 HO7 CONECT C8 4 C6 O9 1H8 2H8 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 1H1 2H1 CONECT C2 4 C1 O3 C4 H2 CONECT C4 4 C2 O5 1H4 2H4 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 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C33 C35 1H34 2H34 CONECT C35 4 C34 C36 1H35 2H35 CONECT C36 4 C35 1H36 2H36 3H36 CONECT 1H58 1 C58 CONECT 2H58 1 C58 CONECT 3H58 1 C58 CONECT 1H57 1 C57 CONECT 2H57 1 C57 CONECT 1H56 1 C56 CONECT 2H56 1 C56 CONECT 1H55 1 C55 CONECT 2H55 1 C55 CONECT 1H54 1 C54 CONECT 2H54 1 C54 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT HO5 1 O5 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 END HET P3A 136 HETNAM P3A PHOSPHATIDYLGLYCEROL-PHOSPHOGLYCEROL FORMUL P3A C41 H78 O15 P2 2- RESIDUE P3F 51 CONECT O4 2 P1 HO4 CONECT P1 4 O4 O1 O2 O3 CONECT O2 2 P1 HO2 CONECT O3 1 P1 CONECT O1 2 P1 C5 CONECT C5 4 O1 C4 1H5 2H5 CONECT C4 3 C5 C6 C3 CONECT C3 3 C4 N1 H3 CONECT N1 2 C3 C2 CONECT C2 3 N1 C1 C17 CONECT C1 4 C2 1H1 2H1 3H1 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 1H9 2H9 CONECT N4 3 C9 C10 HN4 CONECT C10 3 N4 O6 C11 CONECT O6 1 C10 CONECT C11 3 C10 C12 C16 CONECT C16 3 C11 C15 C18 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT HO9 1 O9 CONECT H7 1 C7 CONECT HN3 1 N3 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT HN4 1 N4 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT HO4 1 O4 CONECT HO2 1 O2 CONECT H3 1 C3 END HET P3F 51 HETNAM P3F PHOSPHORIC ACID MONO-(5-HYDROXY-6-METHYL-4-{[2-(2- HETNAM 2 P3F TRIFLUOROMETHYL-BENZOYLAMINO)-ACETYL]-HYDRAZONOMETHYL} HETNAM 3 P3F -PYRIDIN-3-YLMETHYL)ESTER FORMUL P3F C18 H18 N4 O7 F3 P1 RESIDUE P3G 43 CONECT C5 4 H51 H5 H52 C6 CONECT C6 4 C5 H61 H62 O3 CONECT O3 2 C6 C7 CONECT C7 4 O3 H71 H72 C8 CONECT C8 4 C7 H81 H82 O4 CONECT O4 2 C8 C9 CONECT C9 4 O4 H91 H92 C10 CONECT C10 4 C9 1H10 2H10 O5 CONECT O5 2 C10 C11 CONECT C11 4 O5 1H11 2H11 C12 CONECT C12 4 C11 1H12 2H12 O6 CONECT O6 2 C12 C13 CONECT C13 4 O6 1H13 2H13 C14 CONECT C14 4 C13 1H14 2H14 O7 CONECT O7 2 C14 C15 CONECT C15 4 O7 1H15 2H15 C16 CONECT C16 4 C15 H16 2H16 1H16 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 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H16 1 C16 CONECT 2H16 1 C16 CONECT 1H16 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 1HOP CONECT O2P 2 P 2HOP 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 2HOA CONECT C3A 4 C2A O3A C4A H3A CONECT O3A 2 C3A 3HOA CONECT C4A 4 C5A C3A O4A H4A CONECT O4A 2 C4A 4HOA CONECT C6A 4 C5A O6A 1H6A 2H6A 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 2HOB CONECT C3B 4 O1A C2B C4B H3B CONECT C4B 4 C5B C3B O4B H4B CONECT O4B 2 C4B 4HOB CONECT C6B 4 C5B O6B 1H6B 2H6B CONECT O6B 2 C6B 6HOB CONECT C5C 4 OC C4C C6C H5C CONECT OC 2 C5C C1C CONECT C1C 4 OC O1C C2C H1C CONECT O1C 2 C1C 1HOC CONECT C2C 4 C1C O2C C3C H2C CONECT O2C 2 C2C 2HOC CONECT C3C 4 O1B C2C C4C H3C CONECT C4C 4 C5C C3C O4C H4C CONECT O4C 2 C4C 4HOC CONECT C6C 4 C5C O6C 1H6C 2H6C CONECT O6C 2 C6C 6HOC CONECT 1HOP 1 O1P CONECT 2HOP 1 O2P CONECT 2HOA 1 O2A CONECT 3HOA 1 O3A CONECT 4HOA 1 O4A CONECT 1H6A 1 C6A CONECT 2H6A 1 C6A CONECT H5A 1 C5A CONECT H4A 1 C4A CONECT H3A 1 C3A CONECT H2A 1 C2A CONECT H1A 1 C1A CONECT 2HOB 1 O2B CONECT 4HOB 1 O4B CONECT 6HOB 1 O6B CONECT 1H6B 1 C6B CONECT 2H6B 1 C6B CONECT H5B 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT H2B 1 C2B CONECT H1B 1 C1B CONECT 1HOC 1 O1C CONECT 2HOC 1 O2C CONECT 4HOC 1 O4C CONECT 1H6C 1 C6C CONECT 2H6C 1 C6C CONECT H5C 1 C5C CONECT H4C 1 C4C CONECT H3C 1 C3C CONECT H2C 1 C2C CONECT H1C 1 C1C CONECT 6HOC 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 HTP CP CONECT CP 3 OTP OP CAP CONECT OP 1 CP CONECT CAP 4 CP HAP NP CBP CONECT NP 3 CAP 1HNP 2HNP CONECT CBP 4 CAP 1HBP 2HBP CGP CONECT CGP 4 CBP 1HGP 2HGP PDP CONECT PDP 4 CGP OEA OEB CEP CONECT OEA 1 PDP CONECT CEP 4 PDP 1HEP 2HEP 3HEP 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 1HNP 1 NP CONECT 2HNP 1 NP CONECT 1HBP 1 CBP CONECT 2HBP 1 CBP CONECT 1HGP 1 CGP CONECT 2HGP 1 CGP CONECT H13 1 O13 CONECT H14 1 O14 CONECT 1HEP 1 CEP CONECT 2HEP 1 CEP CONECT 3HEP 1 CEP END HET P3P 28 HETSYN P3P PHOSPHINOTHRICIN PHOSPHATE HETNAM P3P (2S)-2-AMINO-4-[METHYL(PHOSPHONOOXY)PHOSPHORYL] HETNAM 2 P3P BUTANOIC ACID FORMUL P3P C5 H13 N1 O7 P2 RESIDUE P3S 28 CONECT O3A 2 PA 3HO CONECT PA 4 O3A O1A O2A NE CONECT O1A 1 PA CONECT O2A 2 PA 2HO CONECT NE 2 PA SD CONECT SD 4 NE OE CE CG CONECT OE 1 SD CONECT CE 4 SD 1HEC 2HEC 3HEC CONECT CG 4 SD CB 1HGC 2HGC CONECT CB 4 CG CA 1HBC 2HBC CONECT CA 4 CB N C HA CONECT N 3 CA 1HN 2HN CONECT C 3 CA OT O CONECT OT 2 C HT CONECT O 1 C CONECT 1HEC 1 CE CONECT 2HEC 1 CE CONECT 3HEC 1 CE CONECT 1HGC 1 CG CONECT 2HGC 1 CG CONECT 1HBC 1 CB CONECT 2HBC 1 CB CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT HT 1 OT CONECT 2HO 1 O2A CONECT 3HO 1 O3A END HET P3S 28 HETNAM P3S L-METHIONINE-S-SULFOXIMINE PHOSPHATE FORMUL P3S C5 H13 N2 O6 P1 S1 RESIDUE P4C 50 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 1H2 2H2 CONECT C3 4 C2 O4 1H3 2H3 CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 1H5 2H5 CONECT C6 4 C5 O7 1H6 2H6 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 1H8 2H8 CONECT C9 4 C8 O10 1H9 2H9 CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 1H11 2H11 CONECT C12 4 C11 O13 1H12 2H12 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 1H14 2H14 CONECT C15 4 C14 O16 1H15 2H15 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 1H17 2H17 CONECT C18 4 C17 O19 1H18 2H18 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 1H20 2H20 CONECT C21 3 C20 O22 H21 CONECT O22 1 C21 CONECT HO1 1 O1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 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 1H8 2H8 3H8 CONECT C7 4 C8 O4 1H7 2H7 CONECT O4 2 C7 C6 CONECT C6 4 O4 C5 1H6 2H6 CONECT C5 4 C6 O3 1H5 2H5 CONECT O3 2 C5 C4 CONECT C4 4 O3 C3 1H4 2H4 CONECT C3 4 C4 O2 1H3 2H3 CONECT O2 2 C3 C2 CONECT C2 4 O2 C1 1H2 2H2 CONECT C1 4 C2 1H1 2H1 3H1 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 END HET P4G 29 HETNAM P4G 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE FORMUL P4G C8 H18 O3 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 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT C 3 O CA N3S CONECT O 1 C CONECT N 3 CD CA HT1 CONECT CD 4 CG N 1HD 2HD 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* 1H1* 2H1* 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 1H6 2H6 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* 2HO* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H3T CONECT H2 1 C2 CONECT H8 1 C8 CONECT 1H6 1 N6 CONECT 2H6 1 N6 CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H4* 1 C4* CONECT 1H1* 1 C5* CONECT 2H1* 1 C5* CONECT H3S 1 N3S CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT HT1 1 N 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 C5 O1 N5 CONECT O1 1 C14 CONECT N5 3 C14 C15 HN5 CONECT C15 4 N5 C18 C20 H15 CONECT C18 4 C15 C19 1H18 2H18 CONECT C19 4 C18 C2 1H19 2H19 CONECT C20 3 C15 O5 N6 CONECT O5 1 C20 CONECT N6 3 C20 C21 HN6 CONECT C21 4 N6 C25 1H21 2H21 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 N3 O2 CONECT O2 1 C2 CONECT N3 3 C2 1HN3 2HN3 CONECT C1 4 C5 C12 1H1 2H1 CONECT N4 3 S1 C5 HN4 CONECT C5 4 C14 C1 N4 H5 CONECT S1 4 N4 C9 O4 O3 CONECT O4 1 S1 CONECT O3 1 S1 CONECT C9 4 S1 C8 1H9 2H9 CONECT C8 4 C9 1H8 2H8 3H8 CONECT N2 3 C26 1HN2 2HN2 CONECT C10 3 C7 C6 H10 CONECT C7 3 C10 C3 H7 CONECT C3 3 C7 N7 C4 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 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H13 1 C13 CONECT HN7 1 N7 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H11 1 C11 CONECT HN5 1 N5 CONECT H15 1 C15 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT HN6 1 N6 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H17 1 C17 CONECT H16 1 C16 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 END HET P5B 72 HETSYN P5B 2-[2-ETHANESULFONYLAMINO-3-(1H-INDOL-3-YL)- HETSYN 2 P5B PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4- HETSYN 3 P5B CARBAMIM IDOYL-BENZYLAMIDE) HETNAM P5B N-(ETHYLSULFONYL)TRYPTOPHYL-N~1~-{4-[AMINO(IMINO) HETNAM 2 P5B METHYL]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' C3' O2' H2' CONECT O2' 2 C2' 'HO2 CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' 'HO3 CONECT C4' 4 C3' C5' O4' H4' CONECT O4' 2 C1' C4' 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 2HOP CONECT O3P 2 P 3HOP CONECT H2 1 C2 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 'HO2 1 O2' CONECT 'HO3 1 O3' CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P END HET P5P 35 HETNAM P5P PURINE RIBOSIDE-5'-MONOPHOSPHATE FORMUL P5P C10 H13 N4 O7 P1 RESIDUE P6C 28 CONECT N17 3 C16 1H17 2H17 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 1H6 2H6 3H6 CONECT C4 4 C5 1H4 2H4 3H4 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 H2 1 O2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT H12 1 C12 CONECT 1H17 1 N17 CONECT 2H17 1 N17 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 1H2 2H2 CONECT C3 4 C2 O4 1H3 2H3 CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 1H5 2H5 CONECT C6 4 C5 O7 1H6 2H6 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 1H8 2H8 CONECT C9 4 C8 O10 1H9 2H9 CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 1H11 2H11 CONECT C12 4 C11 O13 1H12 2H12 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 1H14 2H14 CONECT C15 4 C14 O16 1H15 2H15 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 1H17 2H17 CONECT C18 4 C17 O19 1H18 2H18 CONECT O19 2 C18 H19 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H19 1 O19 CONECT H1 1 O1 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 1H1 2H1 O12 CONECT C2 4 C1 C50 H2 O3 CONECT O3 2 C2 HO3 CONECT O4 2 C5 C14 CONECT C5 4 O4 C7 H5 C6 CONECT C6 4 C5 1H6 2H6 O8 CONECT C7 4 C5 O9 1H7 2H7 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 1H18 2H18 C19 CONECT C19 4 C18 1H19 2H19 C20 CONECT C20 4 C19 1H20 2H20 C21 CONECT C21 4 C20 1H21 2H21 C22 CONECT C22 3 C21 H22 C23 CONECT C23 3 C22 H23 C24 CONECT C24 4 C23 1H24 2H24 C25 CONECT C25 4 C24 1H25 2H25 C26 CONECT C26 4 C25 1H26 2H26 C37 CONECT C27 4 C16 1H27 2H27 C28 CONECT C28 4 C27 1H28 2H28 C29 CONECT C29 4 C28 1H29 2H29 C30 CONECT C30 4 C29 1H30 2H30 C31 CONECT C31 4 C30 1H31 2H31 C32 CONECT C32 4 C31 1H32 2H32 C33 CONECT C33 3 C32 H33 C34 CONECT C34 3 C33 H34 C35 CONECT C35 4 C34 1H35 2H35 C36 CONECT C36 4 C35 1H36 2H36 C38 CONECT C37 4 C26 1H37 2H37 C45 CONECT C38 4 C36 1H38 2H38 C39 CONECT C39 4 C38 1H39 2H39 C40 CONECT C40 4 C39 1H40 2H40 C41 CONECT C41 4 C40 1H41 2H41 C42 CONECT C42 4 C41 1H42 2H42 C43 CONECT C43 4 C42 1H43 2H43 C44 CONECT C44 4 C43 1H44 2H44 3H44 CONECT C45 4 C37 1H45 2H45 C46 CONECT C46 4 C45 1H46 2H46 C47 CONECT C47 4 C46 1H47 2H47 C48 CONECT C48 4 C47 1H48 2H48 C49 CONECT C49 4 C48 1H49 2H49 3H49 CONECT C50 4 C2 O51 1H50 2H50 CONECT O51 2 C50 H51 CONECT H51 1 O51 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H13 1 O13 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H5 1 C5 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 3H49 1 C49 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 END HET P6L 126 HETNAM P6L (2S)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY) HETNAM 2 P6L PHOSPHORYL]OXY}-2-[(6E)-HEXADEC-6-ENOYLOXY]PROPYL (8E) HETNAM 3 P6L -OCTADEC-8-ENOATE FORMUL P6L C40 H75 O10 P1 RESIDUE P90 67 CONECT C1 4 C32 C12 C51 N61 CONECT C32 4 C1 C33 1H32 2H32 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 P40 F38 F39 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 C8A C7B 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 N53 S52 CONECT S52 2 C51 C55 CONECT N53 2 C51 C54 CONECT C54 3 N53 C59 C55 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 1H12 2H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C1B C1A 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 H41 1 O41 CONECT H43 1 O43 CONECT H5A 1 C5A CONECT H4A 1 C4A CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H16 1 C16 CONECT H2A 1 C2A CONECT H1A 1 C1A CONECT H59 1 C59 CONECT H58 1 C58 CONECT H57 1 C57 CONECT H56 1 C56 CONECT H8A 1 C8A CONECT H9A 1 C9A CONECT H9B 1 C9B CONECT H8B 1 C8B END HET P90 67 HETNAM P90 {4-[(2S,4E)-2-(1,3-BENZOTHIAZOL-2-YL)-2-(1H-1,2,3- HETNAM 2 P90 BENZOTRIAZOL-1-YL)-5-PHENYLPENT-4-ENYL]PHENYL} HETNAM 3 P90 (DIFLUORO)METHYLPHOSPHONIC ACID FORMUL P90 C31 H25 N4 O3 F2 P1 S1 RESIDUE PA1 25 CONECT C1 4 C2 O1 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 N2 H2 CONECT N2 3 C2 1HN2 2HN2 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 1H6 2H6 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 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 C2 C6 N1 H1 CONECT N1 3 C1 1HN1 2HN1 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 N5 H5 CONECT N5 3 C5 1HN5 2HN5 CONECT C6 4 C1 C5 1H6 2H6 CONECT H1 1 C1 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT 1HN5 1 N5 CONECT 2HN5 1 N5 CONECT 1H6 1 C6 CONECT 2H6 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 1H1 2H1 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C1 C4 CONECT C5 4 C4 O5 1H5 2H5 CONECT O5 2 C5 HO5 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 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 C2 C5 O1 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 N3 H3 CONECT N3 3 C3 1HN3 2HN3 CONECT C4 4 C3 O4 O5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C1 C6 O5 H5 CONECT O5 2 C4 C5 CONECT C6 4 C5 N6 1H6 2H6 CONECT N6 3 C6 1HN6 2HN6 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1HN6 1 N6 CONECT 2HN6 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 2HOP CONECT O3P 2 P 3HOP CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO4 1 O4 CONECT HC4 1 C4 CONECT HO3 1 O3 CONECT HC3 1 C3 CONECT HO2 1 O2 CONECT HC2 1 C2 CONECT HO1 1 O1 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 O31 C32 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C33 C35 1H34 2H34 CONECT C35 4 C34 1H35 2H35 3H35 CONECT O31 2 C31 C3 CONECT C3 4 O31 C2 1H3 2H3 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 1H1 2H1 CONECT O11 2 C1 P CONECT P 4 O11 O14 O13 O12 CONECT O13 2 P HO13 CONECT O14 1 P CONECT O12 2 P HO12 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H2 1 C2 CONECT H21 1 C21 CONECT 1H1 1 C1 CONECT 2H1 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 N5* O5* C4* CONECT O5* 1 C5* CONECT N5* 3 C5* C51 H5* CONECT C51 4 N5* C52 1H51 2H51 CONECT C52 4 C51 C53 1H52 2H52 CONECT C53 4 C52 1H53 2H53 3H53 CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H2 CONECT C2* 4 C3* C1* O2* 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 C6 3 C5 N1 N6 CONECT N6 3 C6 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H3 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 3H53 1 C53 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT H5* 1 N5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT H1 1 O2* CONECT H3* 1 C3* CONECT H2 1 O3* CONECT H8 1 C8 CONECT H3 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 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 H2 H3 C2 CONECT C2 4 C1 H4 O7 C3 CONECT C3 4 C2 H5 H6 O5 CONECT O5 2 C3 C4 CONECT C4 3 O5 O6 C5 CONECT O6 1 C4 CONECT C5 4 C4 H7 H8 C6 CONECT C6 4 C5 H9 H10 C7 CONECT C7 4 C6 H11 H12 C8 CONECT C8 4 C7 H13 H14 C9 CONECT C9 4 C8 H15 H16 C10 CONECT C10 4 C9 H17 H18 C11 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 H22 H23 C14 CONECT C14 4 C13 H24 H25 C15 CONECT C15 4 C14 H26 H27 C16 CONECT C16 4 C15 H28 H29 C17 CONECT C17 4 C16 H30 H31 C18 CONECT C18 4 C17 H32 H33 C19 CONECT C19 4 C18 H34 H35 H36 CONECT H1 1 O3 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 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 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 END HET PA8 64 HETNAM PA8 1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHATE FORMUL PA8 C19 H36 O8 P1 RESIDUE PAA 21 CONECT CM 4 N1 1HM 2HM 3HM 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' 1H2' 2H2' CONECT C1' 3 C2' O1' O2' CONECT O1' 1 C1' CONECT O2' 2 C1' HO2 CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H2' 1 C2' CONECT 2H2' 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 C1 O1' O2' CONECT O1' 1 C1' CONECT O2' 2 C1' 'HO2 CONECT C1 3 C1' C6 C2 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 1HN4 2HN4 CONECT 'HO2 1 O2' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1HN4 1 N4 CONECT 2HN4 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' 1H2 2H2 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 1H2 1 C2 CONECT 2H2 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 AP 4AO1 AO2 AO5* O3 CONECT AO1 1AP CONECT AO2 2AP 2HOA CONECT AO5* 2AP AC5* CONECT AC5* 4AO5* AC4* AH51 AH52 CONECT AC4* 4AC5* AO4* AC3* AH4* CONECT AO4* 2AC4* AC1* CONECT AC3* 4AC4* AO3* AC2* AH3* CONECT AO3* 2AC3* AHO3 CONECT AC2* 4AC3* AO2* AC1* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC1* 4AO4* AC2* AN9 AH1* CONECT AN9 3AC1* AC8 AC4 CONECT AC8 3AN9 AN7 AH8 CONECT AN7 2AC8 AC5 CONECT AC5 3AN7 AC6 AC4 CONECT AC6 3AC5 AN6 AN1 CONECT AN6 3AC6 AH61 AH62 CONECT AN1 2AC6 AC2 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN9 AC5 AN3 CONECT O3 2AP NP CONECT NP 4 O3 NO1 NO2 NO5* CONECT NO1 1NP CONECT NO2 1NP CONECT NO5* 2NP NC5* CONECT NC5* 4NO5* NC4* NH51 NH52 CONECT NC4* 4NC5* NO4* NC3* NH4* CONECT NO4* 2NC4* NC1* CONECT NC3* 4NC4* NO3* NC2* NH3* CONECT NO3* 2NC3* NHO3 CONECT NC2* 4NC3* NO2* NC1* NH2* CONECT NO2* 2NC2* NHO2 CONECT NC1* 4NO4* NC2* NC1 NH1* CONECT NC1 3NC1* NN2 NC6 CONECT NN2 3NC1 NC3 NH2 CONECT NC3 3NN2 NC7 NC4 CONECT NC7 3NC3 NO7 NN7 CONECT NO7 1NC7 CONECT NN7 3NC7 NH71 NH72 CONECT NC4 3NC3 NC5 NH4 CONECT NC5 3NC4 NC6 NH5 CONECT NC6 3NC1 NC5 NH6 CONECT 2HOA 1AO2 CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT AH4* 1AC4* CONECT AH3* 1AC3* CONECT AHO3 1AO3* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH1* 1AC1* CONECT AH8 1AC8 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH2 1AC2 CONECT NH51 1NC5* CONECT NH52 1NC5* CONECT NH4* 1NC4* CONECT NH3* 1NC3* CONECT NHO3 1NO3* CONECT NH2* 1NC2* CONECT NHO2 1NO2* CONECT NH1* 1NC1* CONECT NH2 1NN2 CONECT NH71 1NN7 CONECT NH72 1NN7 CONECT NH4 1NC4 CONECT NH5 1NC5 CONECT NH6 1NC6 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 1HOP CONECT O2P 2 P 2HOP CONECT O3P 1 P CONECT C1P 4 P C1 1H1 2H1 CONECT C1 3 C1P O1 O2 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT HO1 1 O1 CONECT 1HOP 1 O1P CONECT 2HOP 1 O2P CONECT 1H1 1 C1P CONECT 2H1 1 C1P 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 1H2 CONECT O3 2 C2 1HO3 CONECT C3 4 C2 C4 C5 C6 CONECT C4 4 C3 1H4 2H4 3H4 CONECT C5 4 C3 1H5 2H5 3H5 CONECT C6 4 C3 O4 1H6 2H6 CONECT O4 2 C6 1HO4 CONECT 1HO3 1 O3 CONECT 1H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1HO4 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 C2 O1 O2' CONECT O1 1 C1 CONECT O2' 2 C1 HO2 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 1H3 2H3 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 2HOP CONECT O3P 2 P 3HOP CONECT HO2 1 O2' CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT HO3 1 O3 CONECT 2HOP 1 O2P CONECT 3HOP 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 1H1 2H1 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 2HOP CONECT O3P 2 P 3HOP CONECT P 4 C1 O1P O2P O3P CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT HN3 1 N3 CONECT HO3 1 O3 CONECT 2HOP 1 O2P CONECT 3HOP 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 3 P1 C6 HO3P CONECT O4P 1 P1 CONECT C6 4 O3P C5 1HC6 2HC6 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 1HC1 2HC1 CONECT N1 3 C1 C7 C9 CONECT C7 4 N1 C8 1HC7 2HC7 CONECT C8 4 C7 O5 O6 HC8 CONECT O5 2 C8 HO5 CONECT O6 2 C8 HO6 CONECT C9 4 N1 P2 1HC9 2HC9 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 HO3P 1 O3P CONECT 1HC6 1 C6 CONECT 2HC6 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 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT HC8 1 C8 CONECT HO5 1 O5 CONECT HO6 1 O6 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT HO6P 1 O6P CONECT HO7P 1 O7P END HET PAI 48 HETNAM PAI {[(2,2-DIHYDROXY-ETHYL)-(2,3,4,5-TETRAHYDROXY-6- HETNAM 2 PAI PHOSPHONOOXY-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 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 2HO* 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 1H6 2H6 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 1H14 2H14 3H14 CONECT C15 4 C13 1H15 2H15 3H15 CONECT C16 4 C13 O14 1H16 2H16 CONECT O14 2 C16 H14 CONECT 1H6 1 N6 CONECT 2H6 1 N6 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOP 1 O2P CONECT H13 1 O13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H14 1 O14 CONECT H12 1 C12 END HET PAJ 56 HETNAM PAJ PANTOYL ADENYLATE FORMUL PAJ C16 H24 N5 O10 P1 RESIDUE PAK 32 CONECT N 3 C7 H1 C CONECT C 3 N O C1 CONECT O 1 C CONECT C1 4 C H6 H7 C2 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 C16 C4 CONECT C4 3 C3 C12 N1 CONECT N1 3 C4 H2 C5 CONECT C5 3 C2 N1 C6 CONECT C6 3 C5 C11 C7 CONECT C7 3 N C6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 H9 C10 CONECT C10 3 C9 H10 C11 CONECT C11 3 C6 C10 H11 CONECT C12 3 C4 C13 H3 CONECT C13 3 C12 C14 H4 CONECT C14 3 C13 C16 C15 CONECT C15 2 C14 N2 CONECT N2 1 C15 CONECT C16 3 C3 C14 H5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H1 1 N CONECT H6 1 C1 CONECT H7 1 C1 CONECT H5 1 C16 CONECT H4 1 C13 CONECT H3 1 C12 CONECT H2 1 N1 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 2HOP CONECT O3P 2 P 3HOP CONECT C1P 4 P C1 1H1P 2H1P 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 1H3 2H3 CONECT C5 3 C3 O4 O5 CONECT O4 1 C5 CONECT O5 2 C5 HO5 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H1P 1 C1P CONECT 2H1P 1 C1P CONECT HN2 1 N2 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT 1H3 1 C3 CONECT 2H3 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 C2 O1 O2 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 1H16 2H16 3H16 CONECT HO1 1 O1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 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 1H5 2H5 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 2HOP CONECT O3P 2 P 3HOP CONECT C1 3 C2 O1 N CONECT O1 1 C1 CONECT N 3 C1 ON1 HN CONECT ON1 2 N HO1 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5 1 C5 CONECT 2H5 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 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 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG NE 1HD 2HD 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 C1P O1 CONECT O1 1 C1 CONECT C1P 4 C1 P 1HP 2HP CONECT P 4 C1P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT HNE 1 NE CONECT HXT 1 OXT CONECT 1HP 1 C1P CONECT 2HP 1 C1P CONECT 2HOP 1 O2P CONECT 3HOP 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 2HOB CONECT O3B 2 PB 3HOB CONECT PA 4 O1A O2A O3A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PB PA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 3HOB 1 O3B CONECT 1H5* 1 C5* CONECT 2H5* 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 1HN6 1 N6 CONECT 2HN6 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 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD1 CD2 HG CONECT CD1 3 CG CE1 O2 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 HOH CONECT N1 3 CE2 N2 HN1 CONECT N2 3 N1 C1 HN2 CONECT C1 3 N2 C2 N3 CONECT C2 3 C1 C3 H2 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 CG CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HOH 1 OH CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H2 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 1HN2 2HN2 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 1HO3 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 1HO4 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 O61 1H61 2H61 CONECT O61 2 C61 1HO6 CONECT C12 4 N12 C22 C62 H12 CONECT N12 3 C12 1H12 2H12 CONECT C22 4 C12 C32 1H22 2H22 CONECT C32 4 C22 N32 C42 H32 CONECT N32 3 C32 1H32 2H32 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 2HO6 CONECT C13 4 O52 C23 O43 H13 CONECT C23 4 C13 O23 C33 H23 CONECT O23 2 C23 3HO2 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 1H53 2H53 CONECT O53 2 C53 3HO5 CONECT C14 4 O33 C24 O54 H14 CONECT C24 4 C14 N24 C34 H24 CONECT N24 3 C24 1H24 2H24 CONECT C34 4 C24 O34 C44 H34 CONECT O34 2 C34 4HO3 CONECT C44 4 C34 O44 C54 H44 CONECT O44 2 C44 4HO4 CONECT C54 4 C44 O54 C64 H54 CONECT O54 2 C14 C54 CONECT C64 4 C54 N64 1H64 2H64 CONECT N64 3 C64 1HN6 2HN6 CONECT H11 1 C11 CONECT H21 1 C21 CONECT 1HN2 1 N21 CONECT 2HN2 1 N21 CONECT H31 1 C31 CONECT H41 1 C41 CONECT H51 1 C51 CONECT 1HO3 1 O31 CONECT 1HO4 1 O41 CONECT 1H61 1 C61 CONECT 2H61 1 C61 CONECT 1HO6 1 O61 CONECT H12 1 C12 CONECT 1H12 1 N12 CONECT 2H12 1 N12 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H32 1 C32 CONECT 1H32 1 N32 CONECT 2H32 1 N32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H62 1 C62 CONECT 2HO6 1 O62 CONECT H13 1 C13 CONECT H23 1 C23 CONECT 3HO2 1 O23 CONECT H33 1 C33 CONECT H43 1 C43 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 3HO5 1 O53 CONECT H14 1 C14 CONECT H24 1 C24 CONECT 1H24 1 N24 CONECT 2H24 1 N24 CONECT H34 1 C34 CONECT 4HO3 1 O34 CONECT H44 1 C44 CONECT 4HO4 1 O44 CONECT H54 1 C54 CONECT 1H64 1 C64 CONECT 2H64 1 C64 CONECT 1HN6 1 N64 CONECT 2HN6 1 N64 END HET PAR 87 HETSYN PAR PAROMOMYCIN I, AMMINOSIDIN, CATENULIN, CRESTOMYCIN, HETSYN 2 PAR MONOMYCIN 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 1HB 2HB CONECT CG 3 CB OD1 O4 CONECT OD1 1 CG CONECT P1 4 O1 O2 O3 O4 CONECT O1 2 P1 1HO CONECT O2 2 P1 2HO 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 HXT 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT HN2 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HO 1 O1 CONECT 2HO 1 O2 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 HN2 CONECT CA 4 N C CB P CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB 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 2HOP CONECT O3P 2 P 3HOP CONECT H 1 N CONECT HN2 1 N CONECT 1HB 1 CB CONECT 2HB 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 2HOP 1 O2P CONECT 3HOP 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 C5 C3 C4 C2 CONECT C2 4 O2 C1 1H2 2H2 CONECT C3 4 C1 1H3 2H3 3H3 CONECT C4 4 C1 1H4 2H4 3H4 CONECT C5 4 C1 C6 H5 O5* CONECT O5* 2 C5 H5* CONECT C6 3 C5 N O6* CONECT O6* 1 C6 CONECT N 3 C6 C8 H CONECT C8 4 N C9 1H8 2H8 CONECT C9 4 C8 C 1H9 2H9 CONECT C 3 C9 OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT HXT 1 OXT CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H 1 N CONECT H5 1 C5 CONECT H5* 1 O5* CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HO 1 O2 END HET PAU 32 HETSYN PAU N-[(2R)-2,4-DIHYDROXY-3,3-DIMETHYLBUTANOYL]-BETA- HETSYN 2 PAU ALANINE 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 1H11 2H11 3H11 CONECT O5 2 C4 C6 CONECT C6 4 O5 C7 1H6 2H6 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 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT HO3 1 O3 CONECT 1H6 1 C6 CONECT 2H6 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 PAX 76 CONECT PA 4 O3A O1A O2A O5* CONECT O1A 1 PA CONECT O2A 1 PA CONECT O5* 2 PA C5* CONECT PB 4 O3 O1B O2B O3A CONECT O1B 1 PB CONECT O2B 1 PB CONECT O3A 2 PA PB CONECT PG 4 O3* O1G O2G O3G CONECT O1G 2 PG H1G CONECT O2G 1 PG CONECT O3G 1 PG CONECT N9A 3 C1* C8A C4A 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 N6A 3 C6A 1H6A 2H6A CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1H5 2H5 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 C1 CONECT C1 4 O4 N1T C2 H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C4 C2 O3 H3 CONECT O3 2 PB C3 CONECT PD 4 O5 O1D O2D O3D CONECT O1D 1 PD 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 C5T O4T CONECT O4T 1 C4T CONECT C5T 3 C6T C4T CM5 CONECT CM5 4 C5T 1HM5 2HM5 3HM5 CONECT 1HM5 1 CM5 CONECT 2HM5 1 CM5 CONECT 3HM5 1 CM5 CONECT H6T 1 C6T CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT H2 1 O2* CONECT H3* 1 C3* CONECT H1G 1 O1G CONECT H8A 1 C8A CONECT 1H6A 1 N6A CONECT 2H6A 1 N6A CONECT H2A 1 C2A CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H2D 1 O2D CONECT H3T 1 N3T END HET PAX 76 HETNAM PAX 5'-PHOSPHOTHYMIDINE (3'-5')-PYROPHOSPHATE ADENOSINE 3' HETNAM 2 PAX -PHOSPHATE FORMUL PAX C20 H25 N7 O20 P4 RESIDUE PB 1 CONECT PB 0 END HET PB 1 HETNAM PB LEAD (II) ION FORMUL PB PB1 2+ RESIDUE PB1 36 CONECT O3 2 HO3 C8 CONECT C8 3 O3 O4 C7 CONECT O4 1 C8 CONECT C7 4 C8 1H7 2H7 C6 CONECT C6 4 C7 1H6 2H6 C3 CONECT C3 4 C6 H3 C2 C4 CONECT C2 4 C3 1H2 2H2 N1 CONECT N1 3 C2 1HN1 2HN1 CONECT C4 4 C3 H4 C9 C5 CONECT C9 4 C4 1H9 2H9 C10 CONECT C10 3 C9 O1 O2 CONECT O1 1 C10 CONECT O2 2 C10 HO2 CONECT C5 4 C4 1H5 2H5 C11 CONECT C11 4 C5 1H11 2H11 N12 CONECT N12 3 C11 1H12 2H12 CONECT HO3 1 O3 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H4 1 C4 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT HO2 1 O2 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 N12 CONECT 2H12 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 C15 N6 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N4 C9 CONECT N6 2 C1 C5 CONECT C7 4 C6 1H7 2H7 3H7 CONECT C8 4 C4 1H8 2H8 3H8 CONECT C9 3 C3 O42 N10 CONECT C11 4 N10 1H11 2H11 C12 CONECT C12 3 C11 C30 C34 CONECT C15 3 C1 N16 O41 CONECT C21 3 C4 C18 H21 CONECT C24 3 C25 H24 C23 CONECT C30 3 C12 H30 C31 CONECT C31 3 C30 H31 C32 CONECT C32 3 C31 H32 C6 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 H16 C17 CONECT C17 4 N16 1H17 2H17 C18 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 H16 1 N16 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H10 1 N10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H21 1 C21 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 END HET PB3 50 HETSYN PB3 PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(3-METHYL- HETSYN 2 PB3 BENZYLAMIDE) HETNAM PB3 N,N'-BIS(3-METHYLBENZYL)PYRIMIDINE-4,6-DICARBOXAMIDE FORMUL PB3 C22 H22 N4 O2 RESIDUE PB4 50 CONECT C1 3 C12 N2 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N1 C9 CONECT C7 4 C4 1H7 2H7 3H7 CONECT C8 4 C6 1H8 2H8 3H8 CONECT C9 3 C3 O2 N3 CONECT C10 4 N3 1H10 2H10 C11 CONECT C11 3 C10 C22 C19 CONECT C12 3 C1 N4 O1 CONECT C13 4 N4 1H13 2H13 C14 CONECT C14 3 C13 C15 C18 CONECT C15 3 C14 H15 C6 CONECT C16 3 C6 F2 C17 CONECT C19 3 C11 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C4 F1 CONECT C22 3 C11 H22 C4 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 H17 C18 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 HN4 1 N4 CONECT H5 1 C5 CONECT H2 1 C2 CONECT HN3 1 N3 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H22 1 C22 CONECT H20 1 C20 CONECT H19 1 C19 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 END HET PB4 50 HETSYN PB4 PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(4-FLUORO-3- HETSYN 2 PB4 METHYL-BENZYLAMIDE) HETNAM PB4 N,N'-BIS(4-FLUORO-3-METHYLBENZYL)PYRIMIDINE-4,6- HETNAM 2 PB4 DICARBOXAMIDE FORMUL PB4 C22 H20 N4 O2 F2 RESIDUE PB5 42 CONECT C1 3 N6 C2 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 N10 1H11 2H11 C12 CONECT C12 3 C11 C34 C30 CONECT C15 3 C1 O41 N16 CONECT C21 3 N22 C18 H21 CONECT C24 3 C25 H24 C23 CONECT C30 3 C12 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 N33 H32 CONECT C34 3 C12 H34 N33 CONECT N4 2 C3 C5 CONECT C5 3 N6 N4 H5 CONECT N10 3 C9 C11 H10 CONECT N16 3 C15 H16 C17 CONECT C17 4 N16 1H17 2H17 C18 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 H10 1 N10 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H16 1 N16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H21 1 C21 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H34 1 C34 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H30 1 C30 END HET PB5 42 HETSYN PB5 PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-[(PYRIDIN-3- HETSYN 2 PB5 YLMETHYL)-AMIDE] HETNAM PB5 N,N'-BIS(PYRIDIN-3-YLMETHYL)PYRIMIDINE-4,6- HETNAM 2 PB5 DICARBOXAMIDE 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 1HA 2HA CONECT CB 4 CA CG 1HB 2HB 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 1HA 1 CA CONECT 2HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 O2 B1 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 1HN 2HN CONECT CB 4 CA SG 1HB 2HB CONECT SG 2 CB C7 CONECT BR 1 C4 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3BR C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 SG C1 1H7 2H7 CONECT HA 1 CA CONECT HXT 1 OXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 END HET PBB 27 HETNAM PBB S-(4-BROMOBENZYL)CYSTEINE FORMUL PBB C10 H12 N1 O2 BR1 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 HB1 1 CB1 CONECT HG1 1 CG1 CONECT HD1 1 CD1 CONECT HG2 1 CG2 CONECT HB2 1 CB2 CONECT HO1 1 O1 CONECT HO2 1 O2 END HET PBC 16 HETNAM PBC PHENYL BORONIC ACID FORMUL PBC C6 H7 O2 B1 RESIDUE PBE 24 CONECT N 4 CD CA CE CF CONECT CD 4 N CG 1HD 2HD CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CD CB 1HG 2HG CONECT CE 4 N 1HE 2HE 3HE CONECT CF 4 N 1HF 2HF 3HF CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 3HE 1 CE CONECT 1HF 1 CF CONECT 2HF 1 CF CONECT 3HF 1 CF CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT HA 1 CA 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 1HN 2HN CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 N C CB HCA CONECT CB 4 CA CG 1HB 2HB 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 1HB 1 CB CONECT 2HB 1 CB CONECT HD2 1 CD2 CONECT HD1 1 CD1 CONECT HE2 1 CE2 CONECT HE1 1 CE1 CONECT HI1 1 CI1 CONECT HI2 1 CI2 CONECT HK1 1 CK1 CONECT HK2 1 CK2 CONECT HCL 1 CL CONECT HCA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N 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 2HHA 1HHA CONECT C1A 3 CHA C2A NA CONECT C2A 3 C1A C3A C5A CONECT C3A 3 C2A C4A C7A CONECT C4A 3 C3A NA 1H4A CONECT NA 3 C1A C4A HA CONECT C5A 4 C2A C6A 2H5A 1H5A CONECT C6A 3 C5A O1A O2A CONECT O1A 1 C6A CONECT O2A 2 C6A OH2A CONECT C7A 4 C3A C8A 2H7A 1H7A CONECT C8A 4 C7A C9A 2H8A 1H8A CONECT C9A 3 C8A O3A O4A CONECT O3A 1 C9A CONECT O4A 2 C9A OH4A CONECT N1 3 CHA 2H1 1H1 CONECT 2HHA 1 CHA CONECT 1HHA 1 CHA CONECT 1H4A 1 C4A CONECT HA 1 NA CONECT 2H5A 1 C5A CONECT 1H5A 1 C5A CONECT 2H7A 1 C7A CONECT 1H7A 1 C7A CONECT 2H8A 1 C8A CONECT 1H8A 1 C8A CONECT 2H1 1 N1 CONECT 1H1 1 N1 CONECT OH2A 1 O2A CONECT OH4A 1 O4A END HET PBG 30 HETSYN PBG 2-AMINOMETHYLPYRROL-3-ACETIC ACID 4-PROPIONIC ACID; HETSYN 2 PBG PORPHOBILINOGEN; 5-(AMINOMETHYL)-4-(CARBOXYMETHYL)-1H- HETSYN 3 PBG PYRROLE-3-PROPANOIC ACID HETNAM PBG 3-[5-(AMINOMETHYL)-4-(CARBOXYMETHYL)-1H-PYRROL-3-YL] HETNAM 2 PBG PROPANOIC ACID FORMUL PBG C10 H14 N2 O4 RESIDUE PBI 34 CONECT N1 3 CA1 1HN1 2HN1 CONECT CA1 4 N1 C1 1HA1 2HA1 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 CA2 O2 CONECT O2 1 C2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT CA3 4 N3 C3 1HA3 2HA3 CONECT C3 3 CA3 O3 HC3 CONECT O3 1 C3 CONECT CB2 4 CA2 CG2 1HB2 2HB2 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 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HA1 1 CA1 CONECT 2HA1 1 CA1 CONECT HA2 1 CA2 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT HC3 1 C3 CONECT 1HB2 1 CB2 CONECT 2HB2 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- HETNAM 2 PBI DIENYLMETHYL)-4,5-DIHYDRO-IMIDAZOL-1-YL] -ACETALDEHYDE FORMUL PBI C13 H15 N3 O3 RESIDUE PBM 13 CONECT PB 3 C1 C2 C3 CONECT C1 4PB 1H1 2H1 3H1 CONECT C2 4PB 1H2 2H2 3H2 CONECT C3 4PB 1H3 2H3 3H3 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 END HET PBM 13 HETNAM PBM TRIMETHYL LEAD ION FORMUL PBM C3 H9 PB1 2+ RESIDUE PBN 26 CONECT C1 4 C2 N 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C1' 1H4 2H4 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 1HN 2HN CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT 1HN 1 N CONECT 2HN 1 N END HET PBN 26 HETNAM PBN 4-PHENYLBUTYLAMINE FORMUL PBN C10 H15 N1 RESIDUE PBO 22 CONECT C10 4 C11 3H10 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 3 C12 C14 O13 CONECT C14 3 C13 C18 C15 CONECT C15 3 C14 H15 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 H17 N1* CONECT N1* 2 C17 C18 CONECT C18 3 C14 N1* H18 CONECT O13 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H15 1 C15 CONECT H16 1 C16 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H10 1 C10 CONECT 1H10 1 C10 CONECT 2H10 1 C10 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 1HH 2HH 3HH 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 1HH 1 CH CONECT 2HH 1 CH CONECT 3HH 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 O1 BR1 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 3BR1 C2 C6 CONECT C2 3BR2 C1 C3 CONECT C3 3BR3 C2 C4 CONECT C4 3BR4 C3 C5 CONECT C5 3BR5 C4 C6 CONECT C6 3 O1 C1 C5 CONECT H1 1 O1 END HET PBR 13 HETNAM PBR PENTABROMOPHENOL FORMUL PBR C6 H1 O1 BR5 RESIDUE PBS 105 CONECT C17 4 C16 1H17 2H17 3H17 CONECT C16 4 C17 C15 1H16 2H16 CONECT C15 4 C16 C14 1H15 2H15 CONECT C14 4 C15 C13 1H14 2H14 CONECT C13 4 C14 C12 1H13 2H13 CONECT C12 4 C13 C11 1H12 2H12 CONECT C11 4 C12 C10 1H11 2H11 CONECT C10 4 C11 C9 1H10 2H10 CONECT C9 4 C10 C8 1H9 2H9 CONECT C8 4 C9 C7 1H8 2H8 CONECT C7 4 C8 C6 1H7 2H7 CONECT C6 4 C7 C5 1H6 2H6 CONECT C5 4 C6 C4 1H5 2H5 CONECT C4 4 C5 C3 1H4 2H4 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 C N H1 CONECT N 3 C1 C18 HN CONECT C18 3 N O2 C19 CONECT O2 1 C18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 1H25 2H25 3H25 CONECT C 4 C1 OC1 1H 2H 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 1HG5 2HG5 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 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H3 1 C3 CONECT H32 1 O32 CONECT H2 1 C2 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT 1H 1 C CONECT 2H 1 C CONECT HG1 1 CG1 CONECT HG 1 CG CONECT 1HG5 1 CG5 CONECT 2HG5 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 CONECT HN 1 N CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 END HET PBS 105 HETNAM PBS (2S,3S,4R)-N-OCTANOYL-1-[(ALPHA-D-GALACTOPYRANOSYL) HETNAM 2 PBS OXY]-2-AMINO-OCTADECANE-3,4-DIOL FORMUL PBS C32 H63 N1 O9 RESIDUE PBU 72 CONECT P1 4 O1 OP2 OP3 OP1 CONECT P4 4 O4 O41 O42 O43 CONECT P5 4 O5 O51 O52 O53 CONECT C3' 4 OP1 C2' 1H3' 2H3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' C7 CONECT C1' 4 C2' O1' 1H1' 2H1' CONECT O1' 2 C1' C11 CONECT C1 4 C2 O1 C6 H1 CONECT O1 2 P1 C1 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 2H0 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 3H0 CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 P4 C4 CONECT C5 4 C4 C6 O5 H5 CONECT O5 2 P5 C5 CONECT C6 4 C1 C5 O6 H6 CONECT O6 2 C6 6H0 CONECT C7 3 O2' O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 H11 H12 H13 CONECT C11 3 O1' O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 1H14 2H14 3H14 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 3H0 1 O3 CONECT H3 1 C3 CONECT H2 1 C2 CONECT 2H0 1 O2 CONECT H1 1 C1 CONECT HP3 1 OP3 CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT H2' 1 C2' CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 C10 CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT H6 1 C6 CONECT 6H0 1 O6 CONECT H5 1 C5 CONECT H52 1 O52 CONECT H53 1 O53 CONECT H4 1 C4 CONECT H42 1 O42 CONECT H43 1 O43 END HET PBU 72 HETNAM PBU (2R)-3-{[(R)-HYDROXY{[(1R,2R,3S,4R,5R,6S)-2,3,6- HETNAM 2 PBU TRIHYDROXY-4,5-BIS(PHOSPHONOOXY)CYCLOHEXYL]OXY} HETNAM 3 PBU PHOSPHORYL]OXY}PROPANE-1,2-DIYL DIBUTANOATE FORMUL PBU C17 H33 O19 P3 RESIDUE PBZ 20 CONECT N2 3 C7 1HN2 2HN2 CONECT N3 3 C7 1HN3 2HN3 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 1HN1 2HN1 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 END HET PBZ 20 HETNAM PBZ P-AMINO BENZAMIDINE FORMUL PBZ C7 H10 N3 1+ RESIDUE PC 26 CONECT P1 4 O1 O2 O3 O4 CONECT O1 1 P1 CONECT O3 2 P1 HO3 CONECT O4 2 P1 HO4 CONECT O2 2 P1 C1 CONECT C1 4 O2 C2 1H1 2H1 CONECT C2 4 C1 N1 1H2 2H2 CONECT N1 4 C2 C3 C4 C5 CONECT C3 4 N1 1H3 2H3 3H3 CONECT C4 4 N1 1H4 2H4 3H4 CONECT C5 4 N1 1H5 2H5 3H5 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 END HET PC 26 HETNAM PC PHOSPHOCHOLINE FORMUL PC C5 H15 N1 O4 P1 1+ RESIDUE PC0 42 CONECT C1 3 N8 C6 N2 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 1HL7 2HL7 3HL7 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 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 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 1HA 2HA CONECT CB 4 CA 1HB 2HB 3HB CONECT F18 1 C18 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1HL7 1 CL7 CONECT 2HL7 1 CL7 CONECT 3HL7 1 CL7 CONECT HN8 1 N8 CONECT HN10 1 N10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 3HB 1 CB END HET PC0 42 HETNAM PC0 1-[2-(4-ETHOXY-3-FLUOROPYRIDIN-2-YL)ETHYL]-3-(5- HETNAM 2 PC0 METHYLPYRIDIN-2-YL)THIOUREA FORMUL PC0 C16 H19 N4 O1 F1 S1 RESIDUE PC1 142 CONECT O12 1 P CONECT P 4 O12 O11 O14 O13 CONECT O14 1 P CONECT O13 2 P C11 CONECT C11 4 O13 1H11 2H11 C12 CONECT C12 4 C11 1H12 2H12 N CONECT N 4 C12 C13 C14 C15 CONECT C13 4 N 1H13 2H13 3H13 CONECT C14 4 N 1H14 2H14 3H14 CONECT C15 4 N 1H15 2H15 3H15 CONECT O11 2 P C1 CONECT C1 4 O11 C2 1H1 2H1 CONECT C2 4 C1 C3 H2 O21 CONECT O21 2 C2 C21 CONECT C21 3 O21 O22 C22 CONECT O22 1 C21 CONECT C22 4 C21 1H22 2H22 C23 CONECT C23 4 C22 1H23 2H23 C24 CONECT C24 4 C23 1H24 2H24 C25 CONECT C25 4 C24 1H25 2H25 C26 CONECT C26 4 C25 1H26 2H26 C27 CONECT C27 4 C26 1H27 2H27 C28 CONECT C28 4 C27 1H28 2H28 C29 CONECT C29 4 C28 1H29 2H29 C2A CONECT C2A 4 C29 1H2A 2H2A C2B CONECT C2B 4 C2A 1H2B 2H2B C2C CONECT C2C 4 C2B 1H2C 2H2C C2D CONECT C2D 4 C2C 1H2D 2H2D C2E CONECT C2E 4 C2D 1H2E 2H2E C2F CONECT C2F 4 C2E 1H2F 2H2F C2G CONECT C2G 4 C2F 1H2G 2H2G C2H CONECT C2H 4 C2G 1H2H 2H2H C2I CONECT C2I 4 C2H 1H2I 2H2I 3H2I CONECT C3 4 C2 O31 1H3 2H3 CONECT O31 2 C3 C31 CONECT C31 3 O31 C32 O32 CONECT O32 1 C31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C33 C35 1H34 2H34 CONECT C35 4 C34 C36 1H35 2H35 CONECT C36 4 C35 C37 1H36 2H36 CONECT C37 4 C36 C38 1H37 2H37 CONECT C38 4 C37 C39 1H38 2H38 CONECT C39 4 C38 C3A 1H39 2H39 CONECT C3A 4 C39 C3B 1H3A 2H3A CONECT C3B 4 C3A C3C 1H3B 2H3B CONECT C3C 4 C3B C3D 1H3C 2H3C CONECT C3D 4 C3C C3E 1H3D 2H3D CONECT C3E 4 C3D C3F 1H3E 2H3E CONECT C3F 4 C3E C3G 1H3F 2H3F CONECT C3G 4 C3F C3H 1H3G 2H3G CONECT C3H 4 C3G C3I 1H3H 2H3H CONECT C3I 4 C3H 1H3I 2H3I 3H3I CONECT 1H3I 1 C3I CONECT 2H3I 1 C3I CONECT 3H3I 1 C3I CONECT 1H3H 1 C3H CONECT 2H3H 1 C3H CONECT 1H3G 1 C3G CONECT 2H3G 1 C3G CONECT 1H3F 1 C3F CONECT 2H3F 1 C3F CONECT 1H3E 1 C3E CONECT 2H3E 1 C3E CONECT 1H3D 1 C3D CONECT 2H3D 1 C3D CONECT 1H3C 1 C3C CONECT 2H3C 1 C3C CONECT 1H3B 1 C3B CONECT 2H3B 1 C3B CONECT 1H3A 1 C3A CONECT 2H3A 1 C3A CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H2 1 C2 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 1H2B 1 C2B CONECT 2H2B 1 C2B CONECT 1H2C 1 C2C CONECT 2H2C 1 C2C CONECT 1H2D 1 C2D CONECT 2H2D 1 C2D CONECT 1H2E 1 C2E CONECT 2H2E 1 C2E CONECT 1H2F 1 C2F CONECT 2H2F 1 C2F CONECT 1H2G 1 C2G CONECT 2H2G 1 C2G CONECT 1H2H 1 C2H CONECT 2H2H 1 C2H CONECT 1H2I 1 C2I CONECT 2H2I 1 C2I CONECT 3H2I 1 C2I CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 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 2H1 1H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 2H3 1H3 CONECT C4 4 C5 O4P 2H4 1H4 CONECT C5 4 C4 N 2H5 1H5 CONECT C6 4 N 3H6 2H6 1H6 CONECT C7 4 N 3H7 2H7 1H7 CONECT C8 4 N 3H8 2H8 1H8 CONECT C11 3 C12 O3 O11 CONECT C12 4 C11 C13 2H12 1H12 CONECT C13 4 C12 C14 2H13 1H13 CONECT C14 4 C13 C15 2H14 1H14 CONECT C15 4 C14 C16 2H15 1H15 CONECT C16 4 C15 C17 2H16 1H16 CONECT C17 4 C16 C18 2H17 1H17 CONECT C18 4 C17 C19 2H18 1H18 CONECT C19 4 C18 C20 2H19 1H19 CONECT C20 4 C19 C21 2H20 1H20 CONECT C21 4 C20 C22 2H21 1H21 CONECT C22 4 C21 C23 2H22 1H22 CONECT C23 4 C22 C24 2H23 1H23 CONECT C24 4 C23 C25 2H24 1H24 CONECT C25 4 C24 C26 2H25 1H25 CONECT C26 4 C25 C27 2H26 1H26 CONECT C27 4 C26 C28 2H27 1H27 CONECT C28 4 C27 3H28 2H28 1H28 CONECT C31 3 C32 O2 O31 CONECT C32 4 C31 C33 2H32 1H32 CONECT C33 4 C32 C34 2H33 1H33 CONECT C34 4 C33 C35 2H34 1H34 CONECT C35 4 C34 C36 2H35 1H35 CONECT C36 4 C35 C37 2H36 1H36 CONECT C37 4 C36 C38 2H37 1H37 CONECT C38 4 C37 C39 2H38 1H38 CONECT C39 4 C38 C40 2H39 1H39 CONECT C40 4 C39 C41 2H40 1H40 CONECT C41 4 C40 C42 2H41 1H41 CONECT C42 4 C41 C43 2H42 1H42 CONECT C43 4 C42 C44 2H43 1H43 CONECT C44 4 C43 C45 2H44 1H44 CONECT C45 4 C44 C46 2H45 1H45 CONECT C46 4 C45 C47 2H46 1H46 CONECT C47 4 C46 C48 2H47 1H47 CONECT C48 4 C47 3H48 2H48 1H48 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 2HOP CONECT O3P 2 C1 P CONECT O4P 2 C4 P CONECT P 4 O1P O2P O3P O4P CONECT 2H1 1 C1 CONECT 1H1 1 C1 CONECT H2 1 C2 CONECT 2H3 1 C3 CONECT 1H3 1 C3 CONECT 2H4 1 C4 CONECT 1H4 1 C4 CONECT 2H5 1 C5 CONECT 1H5 1 C5 CONECT 3H6 1 C6 CONECT 2H6 1 C6 CONECT 1H6 1 C6 CONECT 3H7 1 C7 CONECT 2H7 1 C7 CONECT 1H7 1 C7 CONECT 3H8 1 C8 CONECT 2H8 1 C8 CONECT 1H8 1 C8 CONECT 2H12 1 C12 CONECT 1H12 1 C12 CONECT 2H13 1 C13 CONECT 1H13 1 C13 CONECT 2H14 1 C14 CONECT 1H14 1 C14 CONECT 2H15 1 C15 CONECT 1H15 1 C15 CONECT 2H16 1 C16 CONECT 1H16 1 C16 CONECT 2H17 1 C17 CONECT 1H17 1 C17 CONECT 2H18 1 C18 CONECT 1H18 1 C18 CONECT 2H19 1 C19 CONECT 1H19 1 C19 CONECT 2H20 1 C20 CONECT 1H20 1 C20 CONECT 2H21 1 C21 CONECT 1H21 1 C21 CONECT 2H22 1 C22 CONECT 1H22 1 C22 CONECT 2H23 1 C23 CONECT 1H23 1 C23 CONECT 2H24 1 C24 CONECT 1H24 1 C24 CONECT 2H25 1 C25 CONECT 1H25 1 C25 CONECT 2H26 1 C26 CONECT 1H26 1 C26 CONECT 2H27 1 C27 CONECT 1H27 1 C27 CONECT 3H28 1 C28 CONECT 2H28 1 C28 CONECT 1H28 1 C28 CONECT 2H32 1 C32 CONECT 1H32 1 C32 CONECT 2H33 1 C33 CONECT 1H33 1 C33 CONECT 2H34 1 C34 CONECT 1H34 1 C34 CONECT 2H35 1 C35 CONECT 1H35 1 C35 CONECT 2H36 1 C36 CONECT 1H36 1 C36 CONECT 2H37 1 C37 CONECT 1H37 1 C37 CONECT 2H38 1 C38 CONECT 1H38 1 C38 CONECT 2H39 1 C39 CONECT 1H39 1 C39 CONECT 2H40 1 C40 CONECT 1H40 1 C40 CONECT 2H41 1 C41 CONECT 1H41 1 C41 CONECT 2H42 1 C42 CONECT 1H42 1 C42 CONECT 2H43 1 C43 CONECT 1H43 1 C43 CONECT 2H44 1 C44 CONECT 1H44 1 C44 CONECT 2H45 1 C45 CONECT 1H45 1 C45 CONECT 2H46 1 C46 CONECT 1H46 1 C46 CONECT 2H47 1 C47 CONECT 1H47 1 C47 CONECT 3H48 1 C48 CONECT 2H48 1 C48 CONECT 1H48 1 C48 CONECT 2HOP 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 3CO3 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 3CO3 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 3CO3 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 3CO3 C8C C8A CONECT CD 3 C2C C8A HD CONECT C8 4 C3 1H8 2H8 3H8 CONECT C9 4 C1 1H9 2H9 3H9 CONECT C10 4 C7 1H10 2H10 3H10 CONECT C11 4 C5 1H11 2H11 3H11 CONECT C12 4 C2 1C22 1H12 2H12 CONECT 1C22 4 C12 C22 1H22 2H22 CONECT C14 4 C C15 1H14 2H14 CONECT C15 4 C14 C21 1H15 2H15 CONECT C16 4 C6 C17 1H16 2H16 CONECT C17 4 C16 C24 1H17 2H17 CONECT C18 4 C4 C19 1H18 2H18 CONECT C19 4 C18 C23 2H19 1H19 CONECT C21 3 C15 O1 O2 CONECT O1 1 C21 CONECT O2 2 C21 HO2 CONECT C22 31C22 O3 O22 CONECT O3 1 C22 CONECT O22 2 C22 2HO2 CONECT C23 3 C19 O23 O4 CONECT O23 2 C23 2HO3 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 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H22 11C22 CONECT 2H22 11C22 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 2H19 1 C19 CONECT 1H19 1 C19 CONECT HO2 1 O2 CONECT HO6 1 O6 CONECT 2HO2 1 O22 CONECT 2HO3 1 O23 END HET PC3 85 HETNAM PC3 COPROPORPHYRIN I CONTAINING CO(III) FORMUL PC3 C36 H36 N4 O8 CO1 RESIDUE PC5 64 CONECT C14 41H14 2H14 3H14 C13 CONECT C13 4 C14 1H13 2H13 C12 CONECT C12 4 C13 1H12 2H12 C11 CONECT C11 4 C12 1H11 2H11 C10 CONECT C10 3 C11 O7 O6 CONECT O7 1 C10 CONECT O6 2 C10 C9 CONECT C9 4 O6 1H9 2H9 C8 CONECT C8 4 C9 H8 O5 C7 CONECT O5 2 C8 C15 CONECT C15 3 O5 O8 C16 CONECT O8 1 C15 CONECT C16 4 C15 1H16 2H16 C17 CONECT C17 4 C16 1H17 2H17 C18 CONECT C18 4 C17 1H18 2H18 C19 CONECT C19 4 C18 1H19 2H19 3H19 CONECT C7 4 C8 1H7 2H7 O1 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 1H5 2H5 C4 CONECT C4 4 C5 1H4 2H4 N1 CONECT N1 4 C4 C1 C2 C3 CONECT C1 4 N1 1H1 2H1 3H1 CONECT C2 4 N1 1H2 2H2 3H2 CONECT C3 4 N1 1H3 2H3 3H3 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H8 1 C8 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 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 1HE1 2HE1 CONECT CE2 4 CE1 NM3 1HE2 2HE2 CONECT NM3 4 CE2 CM3 CM2 CM1 CONECT CM3 4 NM3 1HM3 2HM3 3HM3 CONECT CM2 4 NM3 1HM2 2HM2 3HM2 CONECT CM1 4 NM3 1HM1 2HM1 3HM1 CONECT OP1 2 P C39 CONECT C39 4 OP1 C38 1H39 2H39 CONECT C38 4 C39 C40 O38 H38 CONECT C40 4 C38 O40 1H40 2H40 CONECT O40 2 C40 C26 CONECT C26 3 O40 O26 C27 CONECT O26 1 C26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 4 C29 C31 1H30 2H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C33 C35 1H34 2H34 CONECT C35 4 C34 C36 1H35 2H35 CONECT C36 4 C35 C37 1H36 2H36 CONECT C37 4 C36 1H37 2H37 3H37 CONECT O38 2 C38 C1 CONECT C1 3 O38 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 1H25 2H25 3H25 CONECT 1HM1 1 CM1 CONECT 2HM1 1 CM1 CONECT 3HM1 1 CM1 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT 1HM3 1 CM3 CONECT 2HM3 1 CM3 CONECT 3HM3 1 CM3 CONECT 1HE2 1 CE2 CONECT 2HE2 1 CE2 CONECT 1HE1 1 CE1 CONECT 2HE1 1 CE1 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT H38 1 C38 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 END HET PC6 145 HETNAM PC6 7-[(DODECANOYLOXY)METHYL]-4-HYDROXY-N,N,N-TRIMETHYL-9- HETNAM 2 PC6 OXO-3,5,8-TRIOXA-4-PHOSPHADOTRIACONTAN-1-AMINIUM 4- HETNAM 3 PC6 OXIDE FORMUL PC6 C45 H90 N1 O8 P1 RESIDUE PC8 82 CONECT O1 1 P1 CONECT O2 1 P1 CONECT P1 4 O1 O2 O4 O3 CONECT O3 2 P1 C1 CONECT C1 4 O3 H1 H2 C2 CONECT C2 4 C1 H3 H4 N1 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 H16 O7 CONECT C8 4 C7 O5 H17 H18 CONECT O5 2 C8 C9 CONECT C9 3 O5 C10 O6 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 H34 H35 C19 CONECT C19 4 C18 H36 H37 C20 CONECT C20 4 C19 H38 H39 C21 CONECT C21 4 C20 H40 H41 C22 CONECT C22 4 C21 H42 H43 C23 CONECT C23 4 C22 H44 H45 C24 CONECT C24 4 C23 H46 H47 H48 CONECT H31 1 C16 CONECT H32 1 C16 CONECT H33 1 C16 CONECT H29 1 C15 CONECT H30 1 C15 CONECT H27 1 C14 CONECT H28 1 C14 CONECT H25 1 C13 CONECT H26 1 C13 CONECT H23 1 C12 CONECT H24 1 C12 CONECT H21 1 C11 CONECT H22 1 C11 CONECT H19 1 C10 CONECT H20 1 C10 CONECT H17 1 C8 CONECT H18 1 C8 CONECT H16 1 C7 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 CONECT H14 1 C6 CONECT H15 1 C6 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 END HET PC8 82 HETNAM PC8 1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE FORMUL PC8 C24 H48 N1 O8 P1 RESIDUE PCA 16 CONECT N 3 CA CD HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG 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 HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 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 C3 CL2 CONECT CL2 1 C2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S CONECT C5 3 C4 C6 CL5 CONECT CL5 1 C5 CONECT C6 3 C1 C5 H6 CONECT S 4 C4 CM O1 O2 CONECT O1 1 S CONECT O2 1 S CONECT CM 4 S 1HM 2HM 3HM CONECT C1' 3 C1 C2' C6' CONECT C2' 3 C1' C3' CL2' CONECT CL2' 1 C2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' S' CONECT C5' 3 C4' C6' CL5' CONECT CL5' 1 C5' CONECT C6' 3 C1' C5' H6' CONECT S' 4 C4' CM' O1' O2' CONECT O1' 1 S' CONECT O2' 1 S' CONECT CM' 4 S' 1HM' 2HM' 3HM' CONECT H3 1 C3 CONECT H6 1 C6 CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM CONECT H3' 1 C3' CONECT H6' 1 C6' CONECT 1HM' 1 CM' CONECT 2HM' 1 CM' CONECT 3HM' 1 CM' END HET PCB 34 HETNAM PCB 4,4'-BIS([H]METHYLSULFONYL)-2,2',5,5'- HETNAM 2 PCB TETRACHLOROBIPHENYL FORMUL PCB C14 H10 O4 CL4 S2 RESIDUE PCC 16 CONECT N 3 CA CD H CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG 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 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 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 2H4 1H4 CONECT C1* 4 N1 C2* O4* H1* CONECT C2* 4 C1* O2* C3* H2* CONECT O2* 2 C2* 1H2O CONECT C3* 4 C2* C4* O3* H3* CONECT C4* 4 C3* O4* C5* H4* CONECT O4* 2 C1* C4* CONECT O3* 2 C3* 1H3O CONECT C5* 4 C4* O5* 2H5* 1H5* CONECT O5* 2 C5* PA CONECT PA 4 O5* O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PB C10 CONECT C10 4 O3B C9' 2H10 1H10 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' 2H2' 1H2' CONECT N3' 2 C2' C4' CONECT C4' 3 C4A N3' O4' CONECT O4' 2 C4' H4' CONECT MO 5 S8' S7' OR1 OM2 OM1 CONECT OR1 3MO 1HR1 2HR1 CONECT OM2 1MO CONECT OM1 1MO CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT 1H2O 1 O2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT 1H3O 1 O3* CONECT 2H5* 1 C5* CONECT 1H5* 1 C5* CONECT 2H10 1 C10 CONECT 1H10 1 C10 CONECT H9' 1 C9' CONECT H6' 1 C6' CONECT H7 1 C7 CONECT H5' 1 N5' CONECT H8' 1 N8' CONECT H4' 1 O4' CONECT 1HR1 1 OR1 CONECT 2HR1 1 OR1 CONECT 2H4 1 N4 CONECT 1H4 1 N4 CONECT 2H2' 1 N2' CONECT 1H2' 1 N2' CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B END HET PCD 74 HETSYN PCD MOLYBDENUM COFACTOR; MOCO HETNAM PCD (MOLYBDOPTERIN-CYTOSINE DINUCLEOTIDE-S,S)-DIOXO-AQUA- HETNAM 2 PCD MOLYBDENUM(V) FORMUL PCD C19 H26 N8 O16 MO1 P2 S2 RESIDUE PCE 44 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB CH HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG CE1 1HD1 2HD1 CONECT CD2 4 CG CE2 1HD2 2HD2 CONECT CE1 4 CD1 CZ 1HE1 2HE1 CONECT CE2 4 CD2 CZ 1HE2 2HE2 CONECT CZ 4 CE1 CE2 1HZ 2HZ CONECT CH 4 CA CM OH HH CONECT OH 2 CH HO CONECT CM 4 CH CA2 1HM 2HM CONECT CA2 4 CM C CB2 HA2 CONECT CB2 4 CA2 CG2 1HB2 2HB2 CONECT CG2 2 CB2 CD3 CONECT CD3 2 CG2 1HD3 CONECT C 3 CA2 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 CG CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 1HE1 1 CE1 CONECT 2HE1 1 CE1 CONECT 1HE2 1 CE2 CONECT 2HE2 1 CE2 CONECT 1HZ 1 CZ CONECT 2HZ 1 CZ CONECT HH 1 CH CONECT HO 1 OH CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT HA2 1 CA2 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 1HD3 1 CD3 CONECT HXT 1 OXT END HET PCE 44 HETNAM PCE 2-(3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTYL)-PENT-4-YNOIC HETNAM 2 PCE ACID 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 1H11 2H11 CONECT C12 4 N C11 1H12 2H12 CONECT C13 4 N 1H13 2H13 3H13 CONECT C14 4 N 1H14 2H14 3H14 CONECT C15 4 N 1H15 2H15 3H15 CONECT C1 4 O11 C2 1H1 2H1 CONECT C2 4 C1 C3 O21 1H2 CONECT C3 4 C2 O31 1H3 2H3 CONECT O31 2 C3 C31 CONECT O32 1 C31 CONECT C31 3 O31 O32 C32 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C33 C35 1H34 2H34 CONECT C35 4 C34 C36 1H35 2H35 CONECT C36 4 C35 C37 1H36 2H36 CONECT C37 4 C36 C38 1H37 2H37 CONECT C38 4 C37 C39 1H38 2H38 CONECT C39 4 C38 C40 1H39 2H39 CONECT C40 4 C39 C41 1H40 2H40 CONECT C41 4 C40 C42 1H41 2H41 CONECT C42 4 C41 C43 1H42 2H42 CONECT C43 4 C42 C44 1H43 2H43 CONECT O21 2 C2 C21 CONECT O22 1 C21 CONECT C21 3 O21 O22 C22 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 4 C29 C47 1H30 2H30 CONECT C47 4 C30 C48 1H47 2H47 CONECT C48 4 C47 C49 1H48 2H48 CONECT C49 4 C48 C50 1H49 2H49 CONECT C50 4 C49 C51 1H50 2H50 CONECT C51 4 C50 C52 1H51 2H51 CONECT C52 4 C51 1H52 2H52 3H52 CONECT C44 4 C43 C45 1H44 2H44 CONECT C45 4 C44 C46 1H45 2H45 CONECT C46 4 C45 1H46 2H46 3H46 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 3H46 1 C46 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT 3H52 1 C52 CONECT 1H47 1 C47 CONECT 2H47 1 C47 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 AHO1 CONECT O2A 1 PA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT AHO1 1 O1A CONECT 1H5* 1 C5* CONECT 2H5* 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 1HN2 1 N2 CONECT 2HN2 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 1HN 2HN CONECT CA 4 N CB CH HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG CE1 1HD1 2HD1 CONECT CD2 4 CG CE2 1HD2 2HD2 CONECT CE1 4 CD1 CZ 1HE1 2HE1 CONECT CE2 4 CD2 CZ 1HE2 2HE2 CONECT CZ 4 CE1 CE2 1HCZ 2HCZ CONECT CH 4 CA OH CM HH CONECT OH 2 CH HO CONECT CM 4 CH O1 1HM 2HM 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 CG CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 1HE1 1 CE1 CONECT 2HE1 1 CE1 CONECT 1HE2 1 CE2 CONECT 2HE2 1 CE2 CONECT 1HCZ 1 CZ CONECT 2HCZ 1 CZ CONECT HH 1 CH CONECT HO 1 OH CONECT 1HM 1 CM CONECT 2HM 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 HO1 C1 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 O1 CL5 RESIDUE PCL 3 CONECT PT 2CL1 CL2 CONECT CL1 1PT CONECT CL2 1PT 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 1H7 2H7 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 1H12 2H12 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C13 1H15 2H15 3H15 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 1H21 2H21 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 1H30 2H30 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 1H35 2H35 CONECT C36 4 C35 C37 C38 H36 CONECT C37 4 C36 1H37 2H37 3H37 CONECT C38 4 C36 1H38 2H38 3H38 CONECT C39 3 C34 O40 N41 CONECT O40 1 C39 CONECT N41 3 C21 C39 C42 CONECT C42 4 C22 N41 1H42 2H42 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT HN8 1 N18 CONECT H19 1 C19 CONECT HN2 1 N20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 1 C38 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT HN4 1 N43 END HET PCM 85 HETNAM PCM 1-[N[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL-4-[[N/N- HETNAM 2 PCM [(PHENYLMETHOXY)CARBONYL]-/NL-LEUCYL]AMINO]-3- HETNAM 3 PCM 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 1H51 2H51 3H51 CONECT C52 4 C5 1H52 2H52 3H52 CONECT C6 4 C5 C61 N7 HC6 CONECT C61 3 C6 O62 O63 CONECT O62 1 C61 CONECT O63 2 C61 OH63 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 1H13 2H13 3H13 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 1H19 2H19 CONECT 1H19 1 N19 CONECT 2H19 1 N19 CONECT HN8 1 N8 CONECT HN7 1 N7 CONECT H15 1 C15 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT HC2 1 C2 CONECT HC1 1 C1 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT OH63 1 O63 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 3H51 1 C51 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT 3H52 1 C52 END HET PCN 45 HETNAM PCN 2-{1-[2-(2-AMINO-THIAZOL-4-YL)-2-METHOXYIMINO- HETNAM 2 PCN ACETYLAMINO]-2-OXO-ETHYL}-5,5-DIMETHYL-THIAZOLIDINE-4- HETNAM 3 PCN CARBOXYLIC 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 1H16 2H16 CONECT C15 4 C16 N14 1H15 2H15 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 1HC6 2HC6 CONECT O5 2 C6 HO5 CONECT C8 4 C7 1HC8 2HC8 3HC8 CONECT C9 4 C7 1HC9 2HC9 3HC9 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 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 3HC8 1 C8 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 3HC9 1 C9 CONECT HC10 1 C10 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT HC23 1 C23 CONECT HC24 1 C24 CONECT HO5 1 O5 CONECT HO11 1 O11 CONECT HN14 1 N14 CONECT HN19 1 N19 CONECT HS25 1 S25 END HET PCO 38 HETSYN PCO PANTOTHENOYLAMINOETHENETHIOL HETNAM PCO 2,4-DIHYDROXY-N-[2-(2-MERCAPTO-VINYLCARBAMOYL)-ETHYL]- HETNAM 2 PCO 3,3-DIMETHYL-BUTYRAMIDE FORMUL PCO C11 H20 N2 O4 S1 RESIDUE PCP 37 CONECT C1 4 C2 O1 C5 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 1H5 2H5 CONECT CP 4 C4 OP 1HP 2HP 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 2HOP CONECT O3P 2 P 3HOP CONECT PA 4 O1 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PB 3HOB CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1HP 1 CP CONECT 2HP 1 CP CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 3HOB 1 O3B END HET PCP 37 HETSYN PCP CARBOXYLIC PRPP; CPRPP HETNAM PCP 1-ALPHA-PYROPHOSPHORYL-2-ALPHA,3-ALPHA-DIHYDROXY-4- HETNAM 2 PCP BETA-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 1H2 CONECT C3 3CL1 C2 C4 CONECT C4 3 O1 C3 C5 CONECT C5 3CL2 C4 C6 CONECT C6 3 C1 C5 1H6 CONECT CL3 1 C3' CONECT CL4 1 C5' CONECT O1' 2 C4' HO1' CONECT C1' 3 C1 C2' C6' CONECT C2' 3 C1' C3' 1H2' CONECT C3' 3CL3 C2' C4' CONECT C4' 3 O1' C3' C5' CONECT C5' 3CL4 C4' C6' CONECT C6' 3 C1' C5' 1H6' CONECT 1H2 1 C2 CONECT 1H6 1 C6 CONECT HO1 1 O1 CONECT 1H6' 1 C6' CONECT 1H2' 1 C2' CONECT HO1' 1 O1' END HET PCQ 24 HETNAM PCQ 3,5,3',5'-TETRACHLORO-BIPHENYL-4,4'-DIOL FORMUL PCQ C12 H6 O2 CL4 RESIDUE PCR 16 CONECT CB 4 CG 1HB 2HB 3HB CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 1HD1 CONECT CE1 3 CD1 CZ 1HE1 CONECT CD2 3 CG CE2 1HD2 CONECT CE2 3 CD2 CZ 1HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ 1HO CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 3HB 1 CB CONECT 1HD1 1 CD1 CONECT 1HE1 1 CE1 CONECT 1HE2 1 CE2 CONECT 1HD2 1 CD2 CONECT 1HO 1 OH END HET PCR 16 HETNAM PCR P-CRESOL FORMUL PCR C7 H8 O1 RESIDUE PCS 25 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O CT CONECT CB 4 CA CG 1HB 2HB 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 1HT 2HT CONECT CL1 1 CT CONECT HZ 1 CZ CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HA 1 CA CONECT H 1 N CONECT HN2 1 N CONECT 1HT 1 CT CONECT 2HT 1 CT END HET PCS 25 HETNAM PCS PHENYLALANYLMETHYLCHLORIDE FORMUL PCS C10 H12 N1 O1 CL1 RESIDUE PCT 14 CONECT P 4 O1P O2P O3P C1P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT C1P 4 P C1 1H1P 2H1P CONECT C1 3 C1P O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 1HN1 2HN1 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H1P 1 C1P CONECT 2H1P 1 C1P CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 END HET PCT 14 HETNAM PCT PHOSPHONOACETAMIDE FORMUL PCT C2 H6 N1 O4 P1 RESIDUE PCU 89 CONECT CU 4 N A N B N C N D CONECT N A 3CU C1A C4A CONECT C1A 3 N A C2A C5D CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 N A 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 CMA 4 NPA 1HMA 2HMA 3HMA CONECT C9A 3 NPA C0A H9A CONECT C0A 3 C6A C9A H0A CONECT N B 3CU C1B C4B CONECT C1B 3 C5A N B C2B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 N B 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 CMB 4 NPB 1HMB 2HMB 3HMB CONECT C9B 3 NPB C0B H9B CONECT C0B 3 C6B C9B H0B CONECT N C 3CU C1C C4C CONECT C1C 3 C5B N C C2C CONECT C2C 3 C1C C3C H2C CONECT C3C 3 C2C C4C H3C CONECT C4C 3 N C 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 CMC 4 NPC 1HMC 2HMC 3HMC CONECT C9C 3 NPC C0C H9C CONECT C0C 3 C6C C9C H0C CONECT N D 3CU C1D C4D CONECT C1D 3 C5C N D C2D CONECT C2D 3 C1D C3D H2D CONECT C3D 3 C2D C4D H3D CONECT C4D 3 N D 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 C9D CMD CONECT CMD 4 NPD 1HMD 2HMD 3HMD 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 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 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 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 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 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 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 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 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 N8 CU1 4+ RESIDUE PCV 27 CONECT N1 3 C8 C7 C1 CONECT C8 3 N1 O1 C9 CONECT O1 1 C8 CONECT C9 4 C8 C7 1HC9 2HC9 CONECT C7 4 N1 C9 1HC7 2HC7 CONECT C1 4 N1 C2 C3 HC1 CONECT C2 3 C1 C4 O3 CONECT C4 4 C2 C5 1HC4 2HC4 CONECT C5 4 C4 N2 1HC5 2HC5 CONECT N2 3 C5 1HN2 2HN2 CONECT O3 2 C2 HO3 CONECT C3 3 C1 O2 O4 CONECT O2 1 C3 CONECT O4 2 C3 HO4 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT HC1 1 C1 CONECT HO4 1 O4 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HO3 1 O3 END HET PCV 27 HETSYN PCV PROCLAVAMINIC ACID HETNAM PCV 5-AMINO-3-HYDROXY-2-(2-OXO-AZETIDIN-1-YL)-PENTANOIC HETNAM 2 PCV ACID FORMUL PCV C8 H13 N2 O4 RESIDUE PCW 139 CONECT C1 4 O3P 1H1 2H1 C2 CONECT C2 4 C1 H2 O2 C3 CONECT C3 4 C2 1H3 2H3 O3 CONECT C4 4 O4P 1H4 2H4 C5 CONECT C5 4 C4 1H5 2H5 N CONECT C6 4 N 1H6 2H6 3H6 CONECT C7 4 N 1H7 2H7 3H7 CONECT C8 4 N 1H8 2H8 3H8 CONECT C11 3 O3 O11 C12 CONECT C12 4 C11 1H12 2H12 C13 CONECT C13 4 C12 1H13 2H13 C14 CONECT C14 4 C13 1H14 2H14 C15 CONECT C15 4 C14 1H15 2H15 C16 CONECT C16 4 C15 1H16 2H16 C17 CONECT C17 4 C16 1H17 2H17 C18 CONECT C18 4 C17 1H18 2H18 C19 CONECT C19 3 C18 H19 C20 CONECT C20 3 C19 H20 C21 CONECT C21 4 C20 1H21 2H21 C22 CONECT C22 4 C21 1H22 2H22 C23 CONECT C23 4 C22 1H23 2H23 C24 CONECT C24 4 C23 1H24 2H24 C25 CONECT C25 4 C24 1H25 2H25 C26 CONECT C26 4 C25 1H26 2H26 C27 CONECT C27 4 C26 1H27 2H27 C28 CONECT C28 4 C27 1H28 2H28 3H28 CONECT C31 3 O2 O31 C32 CONECT C32 4 C31 1H32 2H32 C33 CONECT C33 4 C32 1H33 2H33 C34 CONECT C34 4 C33 1H34 2H34 C35 CONECT C35 4 C34 1H35 2H35 C36 CONECT C36 4 C35 1H36 2H36 C37 CONECT C37 4 C36 1H37 2H37 C38 CONECT C38 4 C37 1H38 2H38 C39 CONECT C39 3 C38 H39 C40 CONECT C40 3 C39 H40 C41 CONECT C41 4 C40 1H41 2H41 C42 CONECT C42 4 C41 1H42 2H42 C43 CONECT C43 4 C42 1H43 2H43 C44 CONECT C44 4 C43 1H44 2H44 C45 CONECT C45 4 C44 1H45 2H45 C46 CONECT C46 4 C45 1H46 2H46 C47 CONECT C47 4 C46 1H47 2H47 C48 CONECT C48 4 C47 1H48 2H48 3H48 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 H1P P CONECT O2P 1 P CONECT O3P 2 C1 P CONECT O4P 2 C4 P CONECT P 4 O1P O2P O3P O4P CONECT H1P 1 O1P CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 3H48 1 C48 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 END HET PCW 139 HETSYN PCW (Z,Z)-4-HYDROXY-N,N,N-TRIMETHYL-10-OXO-7-[(1-OXO-9- HETSYN 2 PCW OCTADECENYL)OXY]-3,5,9-TRIOXA-4-PHOSPHAHEPTACOS-18-EN- HETSYN 3 PCW 1-AMINIUM-4-OXIDE HETNAM PCW 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE FORMUL PCW C44 H85 N1 O8 P1 1+ RESIDUE PCX 31 CONECT N1 3 C8 C7 C1 CONECT C1 4 N1 C2 C3 H1 CONECT C2 4 C1 C4 1H2C 2H2C CONECT C4 4 C2 C5 1H4C 2H4C CONECT C5 4 C4 N2 1H5C 2H5C CONECT N2 3 C5 C6 H2 CONECT C6 3 N2 N3 N4 CONECT N3 3 C6 1H3N 2H3N CONECT N4 1 C6 CONECT C3 3 C1 O1 O2 CONECT O1 1 C3 CONECT O2 2 C3 HA CONECT C8 3 N1 O4 C9 CONECT C9 4 C8 C7 1H9C 2H9C CONECT O4 1 C8 CONECT C7 4 N1 C9 1H7C 2H7C CONECT H1 1 C1 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT H2 1 N2 CONECT 1H3N 1 N3 CONECT 2H3N 1 N3 CONECT HA 1 O2 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 END HET PCX 31 HETNAM PCX DEOXYGUANIDINOPROCLAVAMINIC ACID FORMUL PCX C9 H15 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 1H9 2H9 3H9 CONECT C10 4 N4 1H10 2H10 3H10 CONECT C11 4 C6 1H11 2H11 3H11 CONECT O12 2 C6 H12 CONECT C13 4 C7 1H13 2H13 3H13 CONECT O14 2 C7 H14 CONECT C15 4 C7 C17 C18 O19 CONECT N16 3 C8 1H16 2H16 CONECT C17 4 C8 C15 N20 H17 CONECT C18 4 C15 O21 1H18 2H18 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 1H34 2H34 3H34 CONECT C35 3 C30 C40 H35 CONECT O36 2 C31 H36 CONECT C37 3 C31 C40 H37 CONECT C38 4 C32 1H38 2H38 3H38 CONECT O39 1 C32 CONECT C40 3 C35 C37 H40 CONECT H2 1 N2 CONECT H6 1 C6 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT H12 1 O12 CONECT H14 1 O14 CONECT 1H16 1 N16 CONECT 2H16 1 N16 CONECT H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 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 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT H35 1 C35 CONECT H36 1 O36 CONECT H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 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 C52 C51 C6 CONECT C51 3 C5 1H51 2H51 CONECT C52 4 C5 S1 1H52 2H52 CONECT C6 3 C5 C61 N7 CONECT C61 3 C6 O63 O62 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 1H13 2H13 3H13 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 1H19 2H19 CONECT S1 2 C3 C52 CONECT O11 2 C1 HO' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H8 1 N8 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT H63 1 O63 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT H15 1 C15 CONECT 1H19 1 N19 CONECT 2H19 1 N19 CONECT HO' 1 O11 END HET PCZ 42 HETNAM PCZ PCNOTAXIME GROUP FORMUL PCZ C14 H15 N5 O6 S2 RESIDUE PD 1 CONECT PD 0 END HET PD 1 HETNAM PD PALLADIUM ION FORMUL PD PD1 2+ RESIDUE PD1 79 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 N1 1H2 2H2 CONECT C3 4 C4 1H3 2H3 3H3 CONECT C4 4 C3 N1 1H4 2H4 CONECT C5 4 C6 N1 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 N2 1H8 2H8 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 1H22 2H22 3H22 CONECT C23 4 O2 1H23 2H23 3H23 CONECT C24 3 N6 N7 O3 CONECT C25 4 C26 C27 C28 N7 CONECT C26 4 C25 1H26 2H26 3H26 CONECT C27 4 C25 1H27 2H27 3H27 CONECT C28 4 C25 1H28 2H28 3H28 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT HN2 1 N2 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 END HET PD1 79 HETSYN PD1 PD 173074 HETNAM PD1 1-TERT-BUTYL-3-[6-(3,5-DIMETHOXY-PHENYL)-2-(4- HETNAM 2 PD1 DIETHYLAMINO-BUTYLAMINO)-PYRIDO[2,3-D]PYRIMIDIN-7-YL]- HETNAM 3 PD1 UREA FORMUL PD1 C28 H41 N7 O3 RESIDUE PD8 38 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 1H5N 2H5N 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 1H11 2H11 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 1 P23 CONECT O25 1 P23 CONECT O26 1 P23 CONECT O27 2 C17 P23 CONECT H3 1 N3 CONECT 1H5N 1 N5 CONECT 2H5N 1 N5 CONECT H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H12 1 N12 CONECT H14 1 C14 CONECT H21 1 C21 CONECT H15 1 C15 CONECT H20 1 C20 END HET PD8 38 HETNAM PD8 PHOSPHORYLATED DIHYDROPTEROATE FORMUL PD8 C14 H11 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 1H2A 2H2A 3H2A CONECT C3 3 C2 O3A C4 CONECT O3A 2 C3 HOA CONECT C4 3 C3 C4A C5 CONECT C4A 4 N C4 1H4A 2H4A CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 OP4 1H5A 2H5A 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 1HB 2HB 3HB CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT HN 1 N CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT HOA 1 O3A CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT HO2 1 OP2 CONECT HO3 1 OP3 CONECT H6 1 C6 CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 3HB 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- HETNAM 2 PDA YLMETHYL)-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 HN CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 1H2A 2H2A 3H2A CONECT C3 3 C2 O3A C4 CONECT O3A 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 N C4 1H4A 2H4A CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 OP4 1H5A 2H5A CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P 2HOP CONECT OP3 2 P 3HOP CONECT C6 3 N1 C5 H6 CONECT CA 4 N CB C HA CONECT CB 4 CA 1HB 2HB 3HB CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT HO3 1 O3A CONECT H6 1 C6 CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 2HOP 1 OP2 CONECT 3HOP 1 OP3 CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 3HB 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 1HC8 2HC8 CONECT C9 4 C8 C10 1HC9 2HC9 CONECT C10 4 C9 C11 1H10 2H10 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 1H1D 2H1D 3H1D 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 HC2 1 C2 CONECT HC3 1 C3 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HO2 1 O2 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT HN2 1 N2 CONECT H12 1 C12 CONECT 1H1D 1 C1D CONECT 2H1D 1 C1D CONECT 3H1D 1 C1D CONECT HO8 1 O8 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 C3 C2A CONECT C2A 4 C2 1H2A 2H2A 3H2A CONECT C3 3 C2 C4 O3 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 NA 1H4A 2H4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 1H5A 2H5A OP4 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 HAA CA CONECT CBA 4 CAA CGA 1HBA 2HBA CONECT CGA 4 CBA CDA 1HGA 2HGA 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 HE1 1 OE1 CONECT 1HGA 1 CGA CONECT 2HGA 1 CGA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT HAA 1 CAA CONECT HNA 1 NA CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT HO3 1 O3 CONECT H6 1 C6 CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT HP2 1 OP2 CONECT HP3 1 OP3 CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A 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 1HB 2HB 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 1HB 1 CB CONECT 2HB 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 N CONECT H 1 N 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 23HOP P CONECT P 4 O3P O1P O2P OA CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT OA 2 P CA CONECT CA 4 OA HA1 HA2 CB CONECT CB 4 CA HB1 HB2 CG CONECT CG 4 CB HG1 HG2 OG CONECT OG 2 CG HGT CONECT 3HOP 1 O3P CONECT 2HOP 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 PDL 38 CONECT N 3 C4A CA HN CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 1H2A 2H2A 3H2A CONECT C3 3 C2 O3A C4 CONECT O3A 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 N C4 1H4A 2H4A CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 OP4 1H5A 2H5A CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P 2HOP CONECT OP3 2 P 3HOP CONECT C6 3 N1 C5 H6 CONECT CA 4 N CB C HA CONECT CB 4 CA 1HB 2HB 3HB CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT HO3 1 O3A CONECT H6 1 C6 CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 2HOP 1 OP2 CONECT 3HOP 1 OP3 CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 3HB 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 1HP8 2HP8 CONECT CP9 4 CP8 C10 1HP9 2HP9 CONECT C10 3 CP9 OP4 OP5 CONECT C11 3 NP1 OP1 C12 CONECT NP1 3 CP1 C11 C14 CONECT NP2 3 CP4 CP7 NHP2 CONECT OP1 1 C11 CONECT OP2 1 C14 CONECT OP3 2 CP7 OHP3 CONECT OP4 2 C10 OHP4 CONECT OP5 1 C10 CONECT C12 4 C11 C13 1H12 2H12 CONECT C14 3 NP1 OP2 C13 CONECT C13 4 C12 C14 1H13 2H13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT HP2 1 CP2 CONECT HP3 1 CP3 CONECT HP5 1 CP5 CONECT HP6 1 CP6 CONECT NHP2 1 NP2 CONECT HP7 1 CP7 CONECT OHP3 1 OP3 CONECT 1HP8 1 CP8 CONECT 2HP8 1 CP8 CONECT 1HP9 1 CP9 CONECT 2HP9 1 CP9 CONECT OHP4 1 OP4 END HET PDM 37 HETSYN PDM PARA-PHENYL DIMALEMIDE HETNAM PDM 4-[4-(2,5-DIOXO-PYRROLIDIN-1-YL)-PHENYLAMINO]-4- HETNAM 2 PDM HYDROXY-BUTYRIC ACID FORMUL PDM C14 H16 N2 O5 RESIDUE PDN 52 CONECT C1 3 C2 C10 1HC CONECT C2 3 C1 C3 2HC CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 4HC CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 1HC6 2HC6 CONECT C7 4 C6 C8 1HC7 2HC7 CONECT C8 4 C7 C9 C14 8HC CONECT C9 4 C8 C10 C11 9HC CONECT C10 4 C1 C5 C9 C19 CONECT C11 3 C9 C12 O2 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 1HC4 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C13 C16 C20 O3 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C19 4 C10 1H19 2H19 3H19 CONECT C20 3 C17 C21 O4 CONECT C21 3 C20 O5 2HC1 CONECT O1 1 C3 CONECT O2 1 C11 CONECT O3 2 C17 3HO CONECT O4 2 C20 4HO CONECT O5 2 C21 5HO CONECT 1HC 1 C1 CONECT 2HC 1 C2 CONECT 4HC 1 C4 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 8HC 1 C8 CONECT 9HC 1 C9 CONECT 1HC4 1 C14 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3HO 1 O3 CONECT 2HC1 1 C21 CONECT 4HO 1 O4 CONECT 5HO 1 O5 END HET PDN 52 HETSYN PDN PREDNISONE; 1,4 PREGNADIENE-17ALPHA,21-DIOL-3,11,20- HETSYN 2 PDN TRIONE; 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 C2 O1 1H1 2H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 O3 1H3 2H3 CONECT O3 2 C3 HO3 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT HO1 1 O1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 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 1H2A 2H2A 3H2A 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 1H5A 2H5A CONECT O5A 2 C5A PA CONECT PA 4 O5A O1A O2A O3A CONECT O1A 1 PA CONECT O3A 2 PA PB CONECT O2A 2 PA 2HOA CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PB 3HOB CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT HO3 1 O3 CONECT H4A 1 C4A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT H6 1 C6 CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 3HOB 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 C2 N13 CONECT N13 3 C6 C12 HN13 CONECT C12 3 N13 C5 O20 CONECT O20 1 C12 CONECT C2 3 C6 C1 C5 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 1H26 2H26 3H26 CONECT C1 3 C2 C3 C4 CONECT C3 3 C1 C7 C8 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 C17 C4 CONECT C4 3 C1 N9 C10 CONECT C10 4 C4 1H10 2H10 3H10 CONECT C17 4 N9 C22 1H17 2H17 CONECT C22 4 C17 C27 1H22 2H22 CONECT C27 4 C22 N30 1H27 2H27 CONECT N30 3 C27 C33 C32 CONECT C32 4 N30 1H32 2H32 3H32 CONECT C33 4 N30 1H33 2H33 3H33 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 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT H8 1 C8 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H21 1 C21 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 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 1H2 2H2 CONECT C1 4 C2 S1 1H1 2H1 CONECT S1 2 C1 HS1 CONECT C3 4 C2 S2 1H3 2H3 CONECT S2 2 C3 HS2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT HS1 1 S1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT HS2 1 S2 END HET PDT 13 HETNAM PDT 1,3-PROPANEDITHIOL FORMUL PDT C3 H8 S2 RESIDUE PDU 42 CONECT O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H3T CONECT C2* 4 C3* C1* 1H2* 2H2* CONECT C1* 4 O4* C2* N1 H1* CONECT N1 3 C1* C6 C2 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 C5A CONECT C5A 4 C5 C5B 1H5A 2H5A CONECT C5B 4 C5A C5M 1H5B 2H5B CONECT C5M 4 C5B 1H5M 2H5M 3H5M CONECT C6 3 N1 C5 H6 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H6 1 C6 CONECT H3 1 N3 CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 1H5B 1 C5B CONECT 2H5B 1 C5B CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT 1H2* 1 C2* CONECT H3T 1 O3* 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 1H6C 2H6C 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 O1S* 1 S* CONECT O2S* 1 S* CONECT O3S* 2 S* HO' CONECT S 4 O2 O1S O2S O3S CONECT S* 4 O3 O1S* O2S* O3S* CONECT H1 1 C1 CONECT H2 1 C2 CONECT HA 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HB 1 O4 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT H6 1 O6 CONECT H3S 1 O3S CONECT HO' 1O3S* 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 1HN6 2HN6 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 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H5 1 C5 CONECT H6 1 C6 END HET PE0 17 HETNAM PE0 PTERINE FORMUL PE0 C6 H5 N5 O1 RESIDUE PE1 47 CONECT N1 2 C6 C2 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 1H2A 2H2A 3H2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 H3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N 1H4A 2H4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P 1H5A 2H5A CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 1 P CONECT O3P 1 P 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 1HBC 2HBC CONECT CG 4 CB CD 1HGC 2HGC CONECT CD 4 CG CE 1HDC 2HDC CONECT CE 4 CD NZ 1HEC 2HEC CONECT OXT 1 C CONECT NZ 3 CE 1HZN 2HZN CONECT H6 1 C6 CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT H3 1 O3 CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT H 1 N CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT HA 1 CA CONECT 1HBC 1 CB CONECT 2HBC 1 CB CONECT HB 1 O CONECT 1HGC 1 CG CONECT 2HGC 1 CG CONECT 1HDC 1 CD CONECT 2HDC 1 CD CONECT 1HEC 1 CE CONECT 2HEC 1 CE CONECT 1HZN 1 NZ CONECT 2HZN 1 NZ END HET PE1 47 HETSYN PE1 PYRIDOXYL-GLUTAMIC ACID-5'-MONOPHOSPHATE HETNAM PE1 N~2~-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL] HETNAM 2 PE1 PYRIDIN-4-YL}METHYL)-L-LYSINE FORMUL PE1 C14 H22 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* 1H4* 2H4* CONECT O4* 2 C4* *HO4 CONECT C3* 4 O3* C2* 1H3* 2H3* CONECT O3* 2 C3* *HO3 CONECT C2* 4 C4* C3* C12 H2* CONECT C12 4 C2* C1* 1H12 2H12 CONECT C1* 4 C12 N9 1H1* 2H1* CONECT N9 3 C4 C1* C8 CONECT N3 2 C2 C4 CONECT N2 3 C2 1HN2 2HN2 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 1H4* 1 C4* CONECT 2H4* 1 C4* CONECT *HO4 1 O4* CONECT 1H3* 1 C3* CONECT 2H3* 1 C3* CONECT *HO3 1 O3* CONECT H2* 1 C2* CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H1* 1 C1* CONECT 2H1* 1 C1* CONECT 1HN2 1 N2 CONECT 2HN2 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 H43 C42 CONECT C42 4 O43 1H42 2H42 C41 CONECT C41 4 C42 1H41 2H41 O40 CONECT O40 2 C41 C39 CONECT C39 4 O40 1H39 2H39 C38 CONECT C38 4 C39 1H38 2H38 O37 CONECT O37 2 C38 C36 CONECT C36 4 O37 1H36 2H36 C35 CONECT C35 4 C36 1H35 2H35 O34 CONECT O34 2 C35 C33 CONECT C33 4 O34 1H33 2H33 C32 CONECT C32 4 C33 1H32 2H32 O31 CONECT O31 2 C32 C30 CONECT C30 4 O31 1H30 2H30 C29 CONECT C29 4 C30 1H29 2H29 O28 CONECT O28 2 C29 C27 CONECT C27 4 O28 1H27 2H27 C26 CONECT C26 4 C27 1H26 2H26 O25 CONECT O25 2 C26 C24 CONECT C24 4 O25 1H24 2H24 C23 CONECT C23 4 C24 1H23 2H23 O22 CONECT O22 2 C23 C21 CONECT C21 4 O22 1H21 2H21 C20 CONECT C20 4 C21 1H20 2H20 O19 CONECT O19 2 C20 C18 CONECT C18 4 O19 1H18 2H18 C17 CONECT C17 4 C18 1H17 2H17 O16 CONECT O16 2 C17 C15 CONECT C15 4 O16 1H15 2H15 C14 CONECT C14 4 C15 1H14 2H14 O13 CONECT O13 2 C14 C12 CONECT C12 4 O13 1H12 2H12 C11 CONECT C11 4 C12 1H11 2H11 O10 CONECT O10 2 C11 C9 CONECT C9 4 O10 1H9 2H9 C8 CONECT C8 4 C9 1H8 2H8 O7 CONECT O7 2 C8 C6 CONECT C6 4 O7 1H6 2H6 C5 CONECT C5 4 C6 1H5 2H5 O4 CONECT O4 2 C5 C3 CONECT C3 4 O4 1H3 2H3 C2 CONECT C2 4 C3 1H2 2H2 O1 CONECT O1 2 C2 HO1 CONECT H43 1 O43 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 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- HETNAM 2 PE3 TRIDECAOXAHENTETRACONTANE-1,41-DIOL FORMUL PE3 C28 H58 O15 RESIDUE PE4 58 CONECT O1 2 HO1 C1 CONECT C1 4 O1 1H1 2H1 C2 CONECT C2 4 C1 1H2 2H2 O2 CONECT O2 2 C2 C3 CONECT C3 4 O2 1H3 2H3 C4 CONECT C4 4 C3 1H4 2H4 O3 CONECT O3 2 C4 C5 CONECT C5 4 O3 1H5 2H5 C6 CONECT C6 4 C5 1H6 2H6 O4 CONECT O4 2 C6 C7 CONECT C7 4 O4 1H7 2H7 C8 CONECT C8 4 C7 1H8 2H8 O5 CONECT O5 2 C8 C9 CONECT C9 4 O5 1H9 2H9 C10 CONECT C10 4 C9 1H10 2H10 O6 CONECT O6 2 C10 C11 CONECT C11 4 O6 1H11 2H11 C12 CONECT C12 4 C11 1H12 2H12 O7 CONECT O7 2 C12 C13 CONECT C13 4 O7 1H13 2H13 C14 CONECT C14 4 C13 1H14 2H14 O8 CONECT O8 2 C14 C15 CONECT C15 4 O8 1H15 2H15 C16 CONECT C16 4 C15 1H16 2H16 3H16 CONECT HO1 1 O1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 END HET PE4 58 HETSYN PE4 POLYETHYLENE GLYCOL PEG4000 HETNAM PE4 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}- HETNAM 2 PE4 ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL FORMUL PE4 C16 H34 O8 RESIDUE PE5 65 CONECT C48 4 C50 1H48 2H48 3H48 CONECT C50 4 C48 O1 1H50 2H50 CONECT O1 2 C50 C1 CONECT C1 4 O1 C2 1H1 2H1 CONECT C2 4 C1 O2 1H2 2H2 CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 1H3 2H3 CONECT C4 4 C3 O3 1H4 2H4 CONECT O3 2 C4 C5 CONECT C5 4 O3 C6 1H5 2H5 CONECT C6 4 C5 O4 1H6 2H6 CONECT O4 2 C6 C7 CONECT C7 4 O4 C8 1H7 2H7 CONECT C8 4 C7 O5 1H8 2H8 CONECT O5 2 C8 C9 CONECT C9 4 O5 C10 1H9 2H9 CONECT C10 4 C9 O6 1H10 2H10 CONECT O6 2 C10 C11 CONECT C11 4 O6 C12 1H11 2H11 CONECT C12 4 C11 O7 1H12 2H12 CONECT O7 2 C12 C13 CONECT C13 4 O7 C14 1H13 2H13 CONECT C14 4 C13 O8 1H14 2H14 CONECT O8 2 C14 C15 CONECT C15 4 O8 C16 1H15 2H15 CONECT C16 4 C15 O52 1H16 2H16 CONECT O52 2 C16 H52 CONECT H52 1 O52 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 3H48 1 C48 END HET PE5 65 HETSYN PE5 2-(2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}- HETSYN 2 PE5 ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, POLYETHYLENE HETSYN 3 PE5 GLYCOL 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 1H3 2H3 CONECT O2 2 C3 P1 CONECT P1 4 O2 1OP 2OP 3OP CONECT 1OP 1 P1 CONECT 2OP 2 P1 2HOP CONECT C4 4 C3 O5 1H4 2H4 CONECT O5 2 C4 C6 CONECT C6 4 O5 C7 1H6 2H6 CONECT C7 4 C6 O8 1H7 2H7 CONECT O8 2 C7 C9 CONECT C9 4 O8 C10 1H9 2H9 CONECT C10 4 C9 O11 1H10 2H10 CONECT O11 2 C10 C12 CONECT O20 2 C19 H20 CONECT C19 4 O20 C18 1H19 2H19 CONECT C18 4 C19 O17 1H18 2H18 CONECT O17 2 C18 C16 CONECT C16 4 O17 C15 1H16 2H16 CONECT C15 4 C16 O14 1H15 2H15 CONECT O14 2 C15 C13 CONECT C13 4 O14 C12 1H13 2H13 CONECT C12 4 O11 C13 1H12 2H12 CONECT 3OP 2 P1 3HOP CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H20 1 O20 CONECT 2HOP 12OP CONECT 3HOP 13OP 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 1H2 2H2 CONECT C3 4 C2 O4 1H3 2H3 CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 1H5 2H5 CONECT C6 4 C5 O7 1H6 2H6 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 1H8 2H8 CONECT C9 4 C8 O10 1H9 2H9 CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 1H11 2H11 CONECT C12 4 C11 O13 1H12 2H12 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 1H14 2H14 CONECT C15 4 C14 O16 1H15 2H15 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 1H17 2H17 CONECT C18 4 C17 O19 1H18 2H18 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 1H20 2H20 CONECT C21 4 C20 O22 1H21 2H21 CONECT O22 2 C21 2HO CONECT HS 1 S1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 2HO 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 HO1 C2 CONECT C2 4 O1 1H2 2H2 C3 CONECT C3 4 C2 1H3 2H3 O4 CONECT O4 2 C3 C5 CONECT C5 4 O4 1H5 2H5 C6 CONECT C6 4 C5 1H6 2H6 O7 CONECT O7 2 C6 C8 CONECT C8 4 O7 1H8 2H8 C9 CONECT C9 4 C8 1H9 2H9 O10 CONECT O10 2 C9 C11 CONECT C11 4 O10 1H11 2H11 C12 CONECT C12 4 C11 1H12 2H12 O13 CONECT O13 2 C12 C14 CONECT C14 4 O13 1H14 2H14 C15 CONECT C15 4 C14 1H15 2H15 O16 CONECT O16 2 C15 C17 CONECT C17 4 O16 1H17 2H17 C18 CONECT C18 4 C17 1H18 2H18 O19 CONECT O19 2 C18 C20 CONECT C20 4 O19 1H20 2H20 C21 CONECT C21 4 C20 1H21 2H21 O22 CONECT O22 2 C21 C23 CONECT C23 4 O22 1H23 2H23 C24 CONECT C24 4 C23 1H24 2H24 O25 CONECT O25 2 C24 H25 CONECT HO1 1 O1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 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 1HAA 2HAA 3HAA CONECT CAC 4 CAA CAE 1HAC 2HAC CONECT CAE 4 CAC CAF 1HAE 2HAE CONECT CAF 4 CAE CAD 1HAF 2HAF CONECT CAD 4 CAF OAB 1HAD 2HAD CONECT OAB 2 CAD HAB CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 3HAA 1 CAA CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 1HAE 1 CAE CONECT 2HAE 1 CAE CONECT 1HAF 1 CAF CONECT 2HAF 1 CAF CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT HAB 1 OAB END HET PE9 18 HETNAM PE9 PENTAN-1-OL FORMUL PE9 C5 H12 O1 RESIDUE PEA 20 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 1H2 2H2 CONECT C1 4 C2 N 1H1 2H1 CONECT N 3 C1 1HN 2HN CONECT H6' 1 C6' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1HN 1 N CONECT 2HN 1 N END HET PEA 20 HETNAM PEA 2-PHENYLETHYLAMINE FORMUL PEA C8 H11 N1 RESIDUE PEB 83 CONECT CHC 4 C4C C1D 1HHC 2HHC 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 1HMC 2HMC 3HMC CONECT CAC 4 C2C CBC 1HAC 2HAC CONECT CBC 4 CAC CGC 1HBC 2HBC CONECT CGC 3 CBC O1C O2C CONECT O1C 1 CGC CONECT O2C 2 CGC 2HOC CONECT ND 3 HND C1D C4D CONECT C1D 4 CHC ND C2D 1H1D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 ND C3D OD CONECT CMD 4 C2D 1HMD 2HMD 3HMD CONECT CAD 3 C3D CBD 1HAD CONECT CBD 3 CAD 1HBD 2HBD CONECT OD 1 C4D CONECT NA 3 HNA C1A C4A CONECT C1A 3 NA C2A OA CONECT C2A 4 C1A C3A CMA 1H2A CONECT C3A 4 C2A C4A CAA 1H3A CONECT C4A 3 NA C3A CHA CONECT CMA 4 C2A 1HMA 2HMA 3HMA CONECT CBA 4 CAA 1HBA 2HBA 3HBA CONECT OA 1 C1A CONECT CHA 3 C4A C1B 1HHA CONECT CAA 4 C3A CBA 1HAA 2HAA 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 1HHB CONECT CMB 4 C2B 1HMB 2HMB 3HMB CONECT CAB 4 C3B CBB 1HAB 2HAB CONECT CBB 4 CAB CGB 1HBB 2HBB CONECT CGB 3 CBB O1B O2B CONECT O1B 1 CGB CONECT O2B 2 CGB 2HOB CONECT HNC 1 NC CONECT HND 1 ND CONECT HNA 1 NA CONECT 1H2A 1 C2A CONECT 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT 1H3A 1 C3A CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT 3HBA 1 CBA CONECT 1HHA 1 CHA CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 1HHB 1 CHB CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 2HOC 1 O2C CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT 1HHC 1 CHC CONECT 2HHC 1 CHC CONECT 1H1D 1 C1D CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT 1HAD 1 CAD CONECT 1HBD 1 CBD CONECT 2HBD 1 CBD CONECT 2HOB 1 O2B END HET PEB 83 HETNAM PEB PHYCOERYTHROBILIN FORMUL PEB C33 H40 N4 O6 RESIDUE PEC 30 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA SG 1HB 2HB CONECT SG 2 CB SD CONECT SD 2 SG C1 CONECT C1 4 SD C2 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 1H5 2H5 3H5 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 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 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C2* 4 C3* C1* 1H2* 2H2* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* 1H4* CONECT O4* 2 C4* 4HO* CONECT C3* 4 C2* C4* O3* H3* CONECT C1* 4 C2* 1H1* 2H1* 3H1* CONECT O3* 2 C3* H3T CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 1H4* 1 C4* CONECT 4HO* 1 O4* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT 1H1* 1 C1* CONECT 2H1* 1 C1* CONECT 3H1* 1 C1* 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 H2 O2 C3 CONECT C1 4 C2 O3P 1H1 2H1 CONECT N 4 C5 1HN 2HN 3HN CONECT C3 4 C2 1H3 2H3 O3 CONECT C4 4 O4P 1H4 2H4 C5 CONECT C5 4 N C4 1H5 2H5 CONECT C10 3 O2 O4 C11 CONECT C11 4 C10 1H11 2H11 C12 CONECT C12 4 C11 1H12 2H12 C13 CONECT C13 4 C12 1H13 2H13 C14 CONECT C14 4 C13 1H14 2H14 C15 CONECT C15 4 C14 1H15 2H15 C16 CONECT C16 4 C15 1H16 2H16 C17 CONECT C17 4 C16 1H17 2H17 C18 CONECT C18 4 C17 1H18 2H18 C19 CONECT C19 4 C18 1H19 2H19 C20 CONECT C20 4 C19 1H20 2H20 C21 CONECT C21 4 C20 1H21 2H21 C22 CONECT C22 4 C21 1H22 2H22 C23 CONECT C23 4 C22 1H23 2H23 C24 CONECT C24 4 C23 1H24 2H24 C25 CONECT C25 4 C24 1H25 2H25 C26 CONECT C26 4 C25 1H26 2H26 C27 CONECT C27 4 C26 1H27 2H27 3H27 CONECT C30 3 O3 O5 C31 CONECT C31 4 C30 1H31 2H31 C32 CONECT C32 4 C31 1H32 2H32 C33 CONECT C33 4 C32 1H33 2H33 C34 CONECT C34 4 C33 1H34 2H34 C35 CONECT C35 4 C34 1H35 2H35 C36 CONECT C36 4 C35 1H36 2H36 C37 CONECT C37 4 C36 1H37 2H37 C38 CONECT C38 4 C37 1H38 2H38 C39 CONECT C39 4 C38 1H39 2H39 C40 CONECT C40 4 C39 1H40 2H40 C41 CONECT C41 4 C40 1H41 2H41 C42 CONECT C42 4 C41 1H42 2H42 C43 CONECT C43 4 C42 1H43 2H43 C44 CONECT C44 4 C43 1H44 2H44 C45 CONECT C45 4 C44 1H45 2H45 C46 CONECT C46 4 C45 1H46 2H46 C47 CONECT C47 4 C46 1H47 2H47 3H47 CONECT O4 1 C10 CONECT O5 1 C30 CONECT O2 2 C2 C10 CONECT O3 2 C3 C30 CONECT O1P 2 HO1 P CONECT O2P 1 P CONECT O3P 2 C1 P CONECT O4P 2 C4 P CONECT P 4 O1P O2P O3P O4P CONECT HO1 1 O1P CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1HN 1 N CONECT 2HN 1 N CONECT 3HN 1 N CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 3H47 1 C47 END HET PEE 134 HETSYN PEE D-GLYCEROL-1-[(2-AMINO-ETHYL)PHOSPHATE]-2,3- HETSYN 2 PEE DIOCTADECANOATE, 2,3-DIOCTADECANOYL-GLYCEROL-1-[(2- HETSYN 3 PEE AMINO-ETHYL)PHOSPHATE] HETNAM PEE PHOSPHATIDYLETHANOLAMINE FORMUL PEE C41 H83 N1 O8 P1 RESIDUE PEF 121 CONECT C2 4 C1 C3 O2 1H2 CONECT C1 4 C2 O3P 1H1 2H1 CONECT N 3 C5 1HN 2HN CONECT C3 4 C2 O3 1H3 2H3 CONECT C4 4 C5 O4P 1H4 2H4 CONECT C5 4 N C4 1H5 2H5 CONECT C10 3 C11 O4 O2 CONECT C11 4 C10 C12 2H11 1H11 CONECT C12 4 C11 C13 2H12 1H12 CONECT C13 4 C12 C14 2H13 1H13 CONECT C14 4 C13 C15 2H14 1H14 CONECT C15 4 C14 C16 2H15 1H15 CONECT C16 4 C15 C17 2H16 1H16 CONECT C17 4 C16 C18 2H17 1H17 CONECT C18 4 C17 C19 2H18 1H18 CONECT C19 4 C18 C20 2H19 1H19 CONECT C20 4 C19 C21 2H20 1H20 CONECT C21 4 C20 C22 2H21 1H21 CONECT C22 4 C21 C23 2H22 1H22 CONECT C23 4 C22 C24 2H23 1H23 CONECT C24 4 C23 C25 2H24 1H24 CONECT C25 4 C24 2H25 1H25 3H25 CONECT C30 3 C31 O5 O3 CONECT C31 4 C30 C32 2H31 1H31 CONECT C32 4 C31 C33 2H32 1H32 CONECT C33 4 C32 C34 2H33 1H33 CONECT C34 4 C33 C35 2H34 1H34 CONECT C35 4 C34 C36 2H35 1H35 CONECT C36 4 C35 C37 2H36 1H36 CONECT C37 4 C36 C38 2H37 1H37 CONECT C38 4 C37 C39 2H38 1H38 CONECT C39 4 C38 C40 2H39 1H39 CONECT C40 4 C39 C41 2H40 1H40 CONECT C41 4 C40 C42 2H41 1H41 CONECT C42 4 C41 C43 2H42 1H42 CONECT C43 4 C42 C44 2H43 1H43 CONECT C44 4 C43 C45 2H44 1H44 CONECT C45 4 C44 2H45 1H45 3H45 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 2HOP CONECT O3P 2 C1 P CONECT O4P 2 C4 P CONECT P 4 O1P O2P O3P O4P CONECT 2H11 1 C11 CONECT 1H11 1 C11 CONECT 2H12 1 C12 CONECT 1H12 1 C12 CONECT 2H13 1 C13 CONECT 1H13 1 C13 CONECT 2H14 1 C14 CONECT 1H14 1 C14 CONECT 2H15 1 C15 CONECT 1H15 1 C15 CONECT 2H16 1 C16 CONECT 1H16 1 C16 CONECT 2H17 1 C17 CONECT 1H17 1 C17 CONECT 2H18 1 C18 CONECT 1H18 1 C18 CONECT 2H19 1 C19 CONECT 1H19 1 C19 CONECT 2H20 1 C20 CONECT 1H20 1 C20 CONECT 2H21 1 C21 CONECT 1H21 1 C21 CONECT 2H22 1 C22 CONECT 1H22 1 C22 CONECT 2H23 1 C23 CONECT 1H23 1 C23 CONECT 2H24 1 C24 CONECT 1H24 1 C24 CONECT 2H25 1 C25 CONECT 1H25 1 C25 CONECT 2H31 1 C31 CONECT 1H31 1 C31 CONECT 2H32 1 C32 CONECT 1H32 1 C32 CONECT 2H33 1 C33 CONECT 1H33 1 C33 CONECT 2H34 1 C34 CONECT 1H34 1 C34 CONECT 2H35 1 C35 CONECT 1H35 1 C35 CONECT 2H36 1 C36 CONECT 1H36 1 C36 CONECT 2H37 1 C37 CONECT 1H37 1 C37 CONECT 2H38 1 C38 CONECT 1H38 1 C38 CONECT 2H39 1 C39 CONECT 1H39 1 C39 CONECT 2H40 1 C40 CONECT 1H40 1 C40 CONECT 2H41 1 C41 CONECT 1H41 1 C41 CONECT 2H42 1 C42 CONECT 1H42 1 C42 CONECT 2H43 1 C43 CONECT 1H43 1 C43 CONECT 2H44 1 C44 CONECT 1H44 1 C44 CONECT 2H45 1 C45 CONECT 1H45 1 C45 CONECT 2HOP 1 O2P CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1HN 1 N CONECT 2HN 1 N CONECT 3H25 1 C25 CONECT 3H45 1 C45 CONECT 1H2 1 C2 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 C2 O1 1H1 2H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 1H2 2H2 CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 1H3 2H3 CONECT C4 4 C3 O4 1H4 2H4 CONECT O4 2 C4 HO4 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT HO1 1 O1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 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 1HN 2HN CONECT O11 2 P C1 CONECT O12 2 P C11 CONECT O13 2 P HPO CONECT O14 1 P CONECT C11 4 O12 C12 1H11 2H11 CONECT C12 4 N C11 1H12 2H12 CONECT C1 4 O11 C2 1H1 2H1 CONECT C2 4 C1 C3 O21 H2 CONECT C3 4 C2 O31 1H3 2H3 CONECT O31 2 C3 C31 CONECT O32 1 C31 CONECT C31 3 O31 O32 C32 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C33 C35 1H34 2H34 CONECT C35 4 C34 C36 1H35 2H35 CONECT C36 4 C35 C37 1H36 2H36 CONECT C37 4 C36 C38 1H37 2H37 CONECT C38 4 C37 C39 1H38 2H38 CONECT C39 4 C38 C3A 1H39 2H39 CONECT C3A 4 C39 C3B 1H3A 2H3A CONECT C3B 4 C3A C3C 1H3B 2H3B CONECT C3C 4 C3B C3D 1H3C 2H3C CONECT C3D 4 C3C C3E 1H3D 2H3D CONECT C3E 4 C3D C3F 1H3E 2H3E CONECT C3F 4 C3E C3G 1H3F 2H3F CONECT C3G 4 C3F C3H 1H3G 2H3G CONECT C3H 4 C3G C3I 1H3H 2H3H CONECT C3I 4 C3H 1H3I 2H3I 3H3I CONECT O21 2 C2 C21 CONECT O22 1 C21 CONECT C21 3 O21 O22 C22 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 4 C28 C2A 1H29 2H29 CONECT C2A 4 C29 C2B 1H2A 2H2A CONECT C2B 4 C2A C2C 1H2B 2H2B CONECT C2C 4 C2B C2D 1H2C 2H2C CONECT C2D 4 C2C C2E 1H2D 2H2D CONECT C2E 4 C2D C2F 1H2E 2H2E CONECT C2F 4 C2E C2G 1H2F 2H2F CONECT C2G 4 C2F C2H 1H2G 2H2G CONECT C2H 4 C2G C2I 1H2H 2H2H CONECT C2I 4 C2H 1H2I 2H2I 3H2I CONECT 1H2I 1 C2I CONECT 2H2I 1 C2I CONECT 3H2I 1 C2I CONECT 1H2H 1 C2H CONECT 2H2H 1 C2H CONECT 1H2G 1 C2G CONECT 2H2G 1 C2G CONECT 1H2F 1 C2F CONECT 2H2F 1 C2F CONECT 1H2E 1 C2E CONECT 2H2E 1 C2E CONECT 1H2D 1 C2D CONECT 2H2D 1 C2D CONECT 1H2C 1 C2C CONECT 2H2C 1 C2C CONECT 1H2B 1 C2B CONECT 2H2B 1 C2B CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT HPO 1 O13 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H3A 1 C3A CONECT 2H3A 1 C3A CONECT 1H3B 1 C3B CONECT 2H3B 1 C3B CONECT 1H3C 1 C3C CONECT 2H3C 1 C3C CONECT 1H3D 1 C3D CONECT 2H3D 1 C3D CONECT 1H3E 1 C3E CONECT 2H3E 1 C3E CONECT 1H3F 1 C3F CONECT 2H3F 1 C3F CONECT 1H3G 1 C3G CONECT 2H3G 1 C3G CONECT 1H3H 1 C3H CONECT 2H3H 1 C3H CONECT 1H3I 1 C3I CONECT 2H3I 1 C3I CONECT 3H3I 1 C3I 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 1H1 2H1 3H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 3 C4 O1 O2 CONECT O1 2 C5 HO1 CONECT O2 1 C5 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 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 O4 I1 1- RESIDUE PEK 131 CONECT P 4 O13 O14 O12 O11 CONECT N 3 C05 1HN 2HN CONECT C01 4 C02 1H01 2H01 O03 CONECT C02 4 C01 C03 H02 O01 CONECT C03 4 C02 O11 1H03 2H03 CONECT C04 4 O12 1H04 2H04 C05 CONECT C05 4 N C04 1H05 2H05 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 1H2 2H2 C3 CONECT C3 4 C2 1H3 2H3 C4 CONECT C4 4 C3 1H4 2H4 C5 CONECT C5 3 C4 H5 C6 CONECT C6 3 C5 H6 C7 CONECT C7 4 C6 1H7 2H7 C8 CONECT C8 3 C7 H8 C9 CONECT C9 3 C8 H9 C10 CONECT C10 4 C9 1H10 2H10 C11 CONECT C11 3 C10 H11 C12 CONECT C12 3 C11 H12 C13 CONECT C13 4 C12 1H13 2H13 C14 CONECT C14 3 C13 H14 C15 CONECT C15 3 C14 H15 C16 CONECT C16 4 C15 1H16 2H16 C17 CONECT C17 4 C16 1H17 2H17 C18 CONECT C18 4 C17 1H18 2H18 C19 CONECT C19 4 C18 1H19 2H19 C20 CONECT C20 4 C19 1H20 2H20 3H20 CONECT C21 3 O03 O04 C22 CONECT C22 4 C21 1H22 2H22 C23 CONECT C23 4 C22 1H23 2H23 C24 CONECT C24 4 C23 1H24 2H24 C25 CONECT C25 4 C24 1H25 2H25 C26 CONECT C26 4 C25 1H26 2H26 C27 CONECT C27 4 C26 1H27 2H27 C28 CONECT C28 4 C27 1H28 2H28 C29 CONECT C29 4 C28 1H29 2H29 C30 CONECT C30 4 C29 1H30 2H30 C31 CONECT C31 4 C30 1H31 2H31 C32 CONECT C32 4 C31 1H32 2H32 C33 CONECT C33 4 C32 1H33 2H33 C34 CONECT C34 4 C33 1H34 2H34 C35 CONECT C35 4 C34 1H35 2H35 C36 CONECT C36 4 C35 1H36 2H36 C37 CONECT C37 4 C36 1H37 2H37 C38 CONECT C38 4 C37 1H38 2H38 3H38 CONECT H13 1 O13 CONECT 1H04 1 C04 CONECT 2H04 1 C04 CONECT 1H05 1 C05 CONECT 2H05 1 C05 CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1H03 1 C03 CONECT 2H03 1 C03 CONECT H02 1 C02 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H01 1 C01 CONECT 2H01 1 C01 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 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- HETNAM 2 PEK [(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8, HETNAM 3 PEK 11,14-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* HA1 HA2 C CONECT C 4 CA H11 H12 OXT 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 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 CL CONECT C5 3 C4 C6 HC5 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 1HC8 2HC8 CONECT C9 4 C8 C13 1HC9 2HC9 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 1H17 2H17 3H17 CONECT C18 4 C16 1H18 2H18 3H18 CONECT C19 3 C16 O3 O4 CONECT O3 2 C19 HO3 CONECT O4 1 C19 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT HO3 1 O3 CONECT HN1 1 N1 END HET PEM 45 HETNAM PEM 2-[P-[2-P-CHLOROBENZAMIDO)ETHYL]PHENOXY]-2- HETNAM 2 PEM METHYLPROPIONIC ACID FORMUL PEM C19 H20 N1 O4 CL1 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 C2 O1 O2' CONECT O1 1 C1 CONECT O2' 2 C1 HO2 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 1H3 2H3 CONECT O2 2 C2 P CONECT P 4 O2 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT HO2 1 O2' CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P END HET PEP 15 HETNAM PEP PHOSPHOENOLPYRUVATE FORMUL PEP C3 H5 O6 P1 RESIDUE PEQ 17 CONECT C1 3 C2 O1 O2' CONECT O1 1 C1 CONECT O2' 2 C1 HO2 CONECT C2 4 C1 C3 O2 1H2 CONECT C3 4 C2 1H3 2H3 3H3 CONECT O2 2 C2 P CONECT P 4 O2 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT HO2 1 O2' CONECT 1H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 2HOP 1 O2P CONECT 3HOP 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 1HA 2HA CONECT CB 4 CA O2 1HB 2HB 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' 1HA' 2HA' CONECT CB' 4 CA' O2 1HB' 2HB' CONECT N1 2 C7 HN1 CONECT N2 3 C7 1HN2 2HN2 CONECT N1' 2 C7' 'HN1 CONECT N2' 3 C7' 1HN' 2HN' 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 1HA 1 CA CONECT 2HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT 1HA' 1 CA' CONECT 2HA' 1 CA' CONECT 1HB' 1 CB' CONECT 2HB' 1 CB' CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 'HN1 1 N1' CONECT 1HN' 1 N2' CONECT 2HN' 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 1HAA 2HAA 3HAA CONECT OAB 2 CAA CAC CONECT CAC 4 OAB CAD 1HAC 2HAC CONECT CAD 4 CAC OAE 1HAD 2HAD CONECT OAE 2 CAD CAF CONECT CAF 4 OAE CAG 1HAF 2HAF CONECT CAG 4 CAF OAH 1HAG 2HAG CONECT OAH 2 CAG CAI CONECT CAI 4 OAH CAJ 1HAI 2HAI CONECT CAJ 4 CAI OAK 1HAJ 2HAJ CONECT OAK 2 CAJ CAL CONECT CAL 4 OAK CAM 1HAL 2HAL CONECT CAM 4 CAL OAN 1HAM 2HAM CONECT OAN 2 CAM CAO CONECT CAO 4 OAN CAP 1HAO 2HAO CONECT CAP 4 CAO OAQ 1HAP 2HAP CONECT OAQ 2 CAP CAR CONECT CAR 4 OAQ CAS 1HAR 2HAR CONECT CAS 4 CAR OAT 1HAS 2HAS CONECT OAT 2 CAS CAU CONECT CAU 4 OAT CAV 1HAU 2HAU CONECT CAV 4 CAU OAW 1HAV 2HAV CONECT OAW 2 CAV CAX CONECT CAX 4 OAW CAY 1HAX 2HAX CONECT CAY 4 CAX OAZ 1HAY 2HAY CONECT OAZ 2 CAY CBA CONECT CBA 4 OAZ CBB 1HBA 2HBA CONECT CBB 4 CBA OBC 1HBB 2HBB CONECT OBC 2 CBB CCG CONECT CCG 4 OBC CCF 1HCG 2HCG CONECT CCF 4 CCG OCE 1HCF 2HCF CONECT OCE 2 CCF CCD CONECT CCD 4 OCE CCC 1HCD 2HCD CONECT CCC 4 CCD OCB 1HCC 2HCC CONECT OCB 2 CCC CCA CONECT CCA 4 OCB CBZ 1HCA 2HCA CONECT CBZ 4 CCA OBY 1HBZ 2HBZ CONECT OBY 2 CBZ CBX CONECT CBX 4 OBY CBW 1HBX 2HBX CONECT CBW 4 CBX OBV 1HBW 2HBW CONECT OBV 2 CBW CBU CONECT CBU 4 OBV CBT 1HBU 2HBU CONECT CBT 4 CBU OBS 1HBT 2HBT CONECT OBS 2 CBT CBR CONECT CBR 4 OBS CBQ 1HBR 2HBR CONECT CBQ 4 CBR OBP 1HBQ 2HBQ CONECT OBP 2 CBQ CBO CONECT CBO 4 OBP CBN 1HBO 2HBO CONECT CBN 4 CBO OBM 1HBN 2HBN CONECT OBM 2 CBN CBL CONECT CBL 4 OBM CBK 1HBL 2HBL CONECT CBK 4 CBL OBJ 1HBK 2HBK CONECT OBJ 2 CBK CBI CONECT CBI 4 OBJ CBH 1HBI 2HBI CONECT CBH 4 CBI OBG 1HBH 2HBH CONECT OBG 2 CBH CBF CONECT CBF 4 OBG CBE 1HBF 2HBF CONECT CBE 4 CBF OBD 1HBE 2HBE CONECT OBD 2 CBE CCH CONECT CCH 4 OBD CCI 1HCH 2HCH CONECT CCI 4 CCH OCJ 1HCI 2HCI CONECT OCJ 2 CCI CCK CONECT CCK 4 OCJ CCL 1HCK 2HCK CONECT CCL 4 CCK OCM 1HCL 2HCL CONECT OCM 2 CCL CCN CONECT CCN 4 OCM CCO 1HCN 2HCN CONECT CCO 4 CCN OCP 1HCO 2HCO CONECT OCP 2 CCO CCQ CONECT CCQ 4 OCP CCR 1HCQ 2HCQ CONECT CCR 4 CCQ OCS 1HCR 2HCR CONECT OCS 2 CCR CCT CONECT CCT 4 OCS CCU 1HCT 2HCT CONECT CCU 4 CCT OCV 1HCU 2HCU CONECT OCV 2 CCU CCW CONECT CCW 4 OCV CCX 1HCW 2HCW CONECT CCX 4 CCW OCY 1HCX 2HCX CONECT OCY 2 CCX CCZ CONECT CCZ 4 OCY CDA 1HCZ 2HCZ CONECT CDA 4 CCZ ODB 1HDA 2HDA CONECT ODB 2 CDA CDC CONECT CDC 4 ODB CDD 1HDC 2HDC CONECT CDD 4 CDC ODE 1HDD 2HDD CONECT ODE 2 CDD HDE CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 3HAA 1 CAA CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HAF 1 CAF CONECT 2HAF 1 CAF CONECT 1HAG 1 CAG CONECT 2HAG 1 CAG CONECT 1HAI 1 CAI CONECT 2HAI 1 CAI CONECT 1HAJ 1 CAJ CONECT 2HAJ 1 CAJ CONECT 1HAL 1 CAL CONECT 2HAL 1 CAL CONECT 1HAM 1 CAM CONECT 2HAM 1 CAM CONECT 1HAO 1 CAO CONECT 2HAO 1 CAO CONECT 1HAP 1 CAP CONECT 2HAP 1 CAP CONECT 1HAR 1 CAR CONECT 2HAR 1 CAR CONECT 1HAS 1 CAS CONECT 2HAS 1 CAS CONECT 1HAU 1 CAU CONECT 2HAU 1 CAU CONECT 1HAV 1 CAV CONECT 2HAV 1 CAV CONECT 1HAX 1 CAX CONECT 2HAX 1 CAX CONECT 1HAY 1 CAY CONECT 2HAY 1 CAY CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 1HCG 1 CCG CONECT 2HCG 1 CCG CONECT 1HCF 1 CCF CONECT 2HCF 1 CCF CONECT 1HCD 1 CCD CONECT 2HCD 1 CCD CONECT 1HCC 1 CCC CONECT 2HCC 1 CCC CONECT 1HCA 1 CCA CONECT 2HCA 1 CCA CONECT 1HBZ 1 CBZ CONECT 2HBZ 1 CBZ CONECT 1HBX 1 CBX CONECT 2HBX 1 CBX CONECT 1HBW 1 CBW CONECT 2HBW 1 CBW CONECT 1HBU 1 CBU CONECT 2HBU 1 CBU CONECT 1HBT 1 CBT CONECT 2HBT 1 CBT CONECT 1HBR 1 CBR CONECT 2HBR 1 CBR CONECT 1HBQ 1 CBQ CONECT 2HBQ 1 CBQ CONECT 1HBO 1 CBO CONECT 2HBO 1 CBO CONECT 1HBN 1 CBN CONECT 2HBN 1 CBN CONECT 1HBL 1 CBL CONECT 2HBL 1 CBL CONECT 1HBK 1 CBK CONECT 2HBK 1 CBK CONECT 1HBI 1 CBI CONECT 2HBI 1 CBI CONECT 1HBH 1 CBH CONECT 2HBH 1 CBH CONECT 1HBF 1 CBF CONECT 2HBF 1 CBF CONECT 1HBE 1 CBE CONECT 2HBE 1 CBE CONECT 1HCH 1 CCH CONECT 2HCH 1 CCH CONECT 1HCI 1 CCI CONECT 2HCI 1 CCI CONECT 1HCK 1 CCK CONECT 2HCK 1 CCK CONECT 1HCL 1 CCL CONECT 2HCL 1 CCL CONECT 1HCN 1 CCN CONECT 2HCN 1 CCN CONECT 1HCO 1 CCO CONECT 2HCO 1 CCO CONECT 1HCQ 1 CCQ CONECT 2HCQ 1 CCQ CONECT 1HCR 1 CCR CONECT 2HCR 1 CCR CONECT 1HCT 1 CCT CONECT 2HCT 1 CCT CONECT 1HCU 1 CCU CONECT 2HCU 1 CCU CONECT 1HCW 1 CCW CONECT 2HCW 1 CCW CONECT 1HCX 1 CCX CONECT 2HCX 1 CCX CONECT 1HCZ 1 CCZ CONECT 2HCZ 1 CCZ CONECT 1HDA 1 CDA CONECT 2HDA 1 CDA CONECT 1HDC 1 CDC CONECT 2HDC 1 CDC CONECT 1HDD 1 CDD CONECT 2HDD 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, HETNAM 2 PEU 59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL FORMUL PEU C55 H112 O28 RESIDUE PEX 84 CONECT O1 1 P1 CONECT O2 1 P1 CONECT P1 4 O1 O2 O8 O3 CONECT O3 2 P1 C1 CONECT C1 4 O3 H1 H2 C2 CONECT C2 4 C1 H3 O6 C3 CONECT C3 4 C2 H4 H5 O4 CONECT O4 2 C3 C4 CONECT C4 3 O4 O5 C5 CONECT O5 1 C4 CONECT C5 4 C4 H6 H7 C6 CONECT C6 4 C5 H8 H9 C7 CONECT C7 4 C6 H10 H11 C8 CONECT C8 4 C7 H12 H13 C9 CONECT C9 4 C8 H14 H15 C10 CONECT C10 4 C9 H16 H17 C11 CONECT C11 4 C10 H18 H19 C12 CONECT C12 4 C11 H20 H21 C13 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 H25 H26 C16 CONECT C16 4 C15 H27 H28 C17 CONECT C17 4 C16 H29 H30 C18 CONECT C18 4 C17 H31 H32 C19 CONECT C19 4 C18 H33 H34 C20 CONECT C20 4 C19 H35 H36 C21 CONECT C21 4 C20 H37 H38 C22 CONECT C22 4 C21 H39 H40 C23 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 H48 1 N1 CONECT H49 1 N1 CONECT H46 1 C25 CONECT H47 1 C25 CONECT H44 1 C24 CONECT H45 1 C24 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 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 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 END HET PEX 84 HETNAM PEX 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE FORMUL PEX C25 H49 N1 O8 P1 RESIDUE PEY 24 CONECT C1 3 C6 C2 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 C11 C8 CONECT C8 3 C7 C14 C9 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 HO1 C1 CONECT C1 3 O1 O2' C2 CONECT O2' 1 C1 CONECT C2 4 C1 H2 O2 C3 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 1H3 2H3 C4 CONECT C4 4 C3 1H4 2H4 3H4 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 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 1H15 2H15 CONECT N16 3 C6 1H16 2H16 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 1H15 1 N15 CONECT 2H15 1 N15 CONECT 1H16 1 N16 CONECT 2H16 1 N16 END HET PF 28 HETNAM PF PROFLAVINE FORMUL PF C13 H12 N3 1+ 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 1H18 2H18 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 H4 1 C4 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HA 1 N2 CONECT H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H3 1 O3 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET PF3 51 HETSYN PF3 PF-00356231; 3-PHENYL-3-({[4-(4-PYRIDIN-4-YLPHENYL) HETSYN 2 PF3 THIEN-2-YL]CARBONYL}AMINO)PROPANOIC ACID HETNAM PF3 (2R)-3-({[4-[(PYRIDIN-4-YL)PHENYL]-THIEN-2-YL} HETNAM 2 PF3 CARBOXAMIDO)(PHENYL)PROPANOIC ACID FORMUL PF3 C25 H20 N2 O3 S1 RESIDUE PF5 23 CONECT N 3 CA 1HN 2HN CONECT CA 4 N C CB HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 3 CB CD2 CD1 CONECT CD1 3 CG CE1 FD1 CONECT FD1 1 CD1 CONECT CD2 3 CG FD2 CE2 CONECT FD2 1 CD2 CONECT CE1 3 CD1 CZ FE1 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 HOXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HOXT 1 OXT END HET PF5 23 HETSYN PF5 FLUORINATED PHENYLALANINE HETNAM PF5 2,3,4,5,6-PENTAFLUORO-L-PHENYLALANINE FORMUL PF5 C9 H6 N1 O2 F5 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 CH17 CONECT C4 3 N5 C5 C3 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C5 C7 C1 CONECT C7 4 C6 1HC7 2HC7 3HC7 CONECT C3 3 C4 C2 HC3 CONECT C2 3 C3 C19 C1 CONECT C19 4 C2 1H19 2H19 3H19 CONECT C1 3 C6 C2 O20 CONECT O20 2 C1 C21 CONECT C21 3 O20 C31 C22 CONECT C31 3 C21 C29 CH31 CONECT C22 3 C21 C24 CH22 CONECT C24 3 C22 C25 C26 CONECT C25 4 C24 C8 C9 CH25 CONECT C8 4 C25 1HC8 2HC8 3HC8 CONECT C9 4 C25 1HC9 2HC9 3HC9 CONECT C26 3 C24 C29 O27 CONECT C29 3 C31 C26 CH29 CONECT O27 2 C26 OH27 CONECT HN6 1 N6 CONECT CH17 1 C17 CONECT HC5 1 C5 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 3HC7 1 C7 CONECT HC3 1 C3 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT CH31 1 C31 CONECT CH22 1 C22 CONECT CH25 1 C25 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 3HC8 1 C8 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 3HC9 1 C9 CONECT CH29 1 C29 CONECT OH27 1 O27 END HET PFA 48 HETSYN PFA 2-[4-(4-HYDROXY-3-ISOPROPYL-PHENOXY)-3,5-DIMETHYL- HETSYN 2 PFA PHENYL]-2H-[1,2,4]TRIAZINE-3,5-DIONE HETNAM PFA [4-(4-HYDROXY-3-ISOPROPYL-PHENOXY)-3,5-DIMETHYL- HETNAM 2 PFA PHENYL]-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 1H7 2H7 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT HO1 1 O1 END HET PFB 16 HETNAM PFB 2,3,4,5,6-PENTAFLUOROBENZYL ALCOHOL FORMUL PFB C7 H3 O1 F5 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 2H14 1H14 CONECT C16 4 C7 C24 N4 H16 CONECT C17 4 C8 N9 2H17 1H17 CONECT C18 4 C10 C25 2H18 1H18 CONECT C21 4 C13 C27 2H21 1H21 CONECT C24 4 C16 C29 2H24 1H24 CONECT C25 4 C18 C30 2H25 1H25 CONECT C27 4 C21 C32 2H27 1H27 CONECT C29 4 C24 C34 2H29 1H29 CONECT C30 4 C25 N5 2H30 1H30 CONECT C32 4 C27 N6 2H32 1H32 CONECT C34 4 C29 N8 2H34 1H34 CONECT FE 6 O3 O6 O8 O10 O11 O14 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 2FE N5 CONECT O11 2FE N6 CONECT O14 2FE N8 CONECT O17 1 C8 CONECT C35 4 C6 3H35 2H35 1H35 CONECT C36 4 C3 3H36 2H36 1H36 CONECT C37 4 C9 3H37 2H37 1H37 CONECT C38 4 C11 C39 2H38 1H38 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 2H14 1 C14 CONECT 1H14 1 C14 CONECT H16 1 C16 CONECT 2H17 1 C17 CONECT 1H17 1 C17 CONECT 2H18 1 C18 CONECT 1H18 1 C18 CONECT 2H21 1 C21 CONECT 1H21 1 C21 CONECT 2H24 1 C24 CONECT 1H24 1 C24 CONECT 2H25 1 C25 CONECT 1H25 1 C25 CONECT 2H27 1 C27 CONECT 1H27 1 C27 CONECT 2H29 1 C29 CONECT 1H29 1 C29 CONECT 2H30 1 C30 CONECT 1H30 1 C30 CONECT 2H32 1 C32 CONECT 1H32 1 C32 CONECT 2H34 1 C34 CONECT 1H34 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 3H35 1 C35 CONECT 2H35 1 C35 CONECT 1H35 1 C35 CONECT 3H36 1 C36 CONECT 2H36 1 C36 CONECT 1H36 1 C36 CONECT 3H37 1 C37 CONECT 2H37 1 C37 CONECT 1H37 1 C37 CONECT 2H38 1 C38 CONECT 1H38 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 N9 O12 FE1 RESIDUE PFD 48 CONECT F29 1 C28 CONECT C28 3 F29 C27 C26 CONECT C26 3 C28 H26 C24 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 C17 C16 CONECT C16 3 C20 H16 C12 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 C3 C4 C5 CONECT C5 4 C1 1H5 2H5 C11 CONECT C11 4 C5 1H11 2H11 O15 CONECT O15 2 C11 C19 CONECT C19 4 O15 1H19 2H19 C21 CONECT C21 4 C19 1H21 2H21 3H21 CONECT C4 3 C1 N9 O10 CONECT O10 1 C4 CONECT N9 3 C4 HN9 C14 CONECT C14 3 N9 O18 N7 CONECT O18 1 C14 CONECT N7 3 C14 HN7 C3 CONECT C3 3 C1 N7 O8 CONECT O8 1 C3 CONECT HN9 1 N9 CONECT HN7 1 N7 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H16 1 C16 CONECT H12 1 C12 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 END HET PFD 48 HETNAM PFD 5-(2-ETHOXYETHYL)-5-[4-(4-FLUOROPHENOXY)PHENOXY] HETNAM 2 PFD PYRIMIDINE-2,4,6(1H,3H,5H)-TRIONE FORMUL PFD C20 H19 N2 O6 F1 RESIDUE PFE 52 CONECT O51 2 C47 H51 CONECT C47 4 O51 C48 1H47 2H47 CONECT C48 3 C47 S45 N44 CONECT S45 2 C48 C43 CONECT C43 3 S45 C40 1H43 CONECT N44 2 C48 C40 CONECT C40 3 C43 N44 C36 CONECT C36 3 C40 C35 C33 CONECT C35 3 C36 C32 1H35 CONECT C33 3 C36 C37 1H33 CONECT C37 3 C33 C34 1H37 CONECT C34 3 C37 C32 1H34 CONECT C32 3 C35 C34 N3 CONECT N3 3 C32 C4 1H3 CONECT C4 3 N3 N2 C6 CONECT N2 2 C4 C7 CONECT C7 3 N2 N5 1H7 CONECT C6 3 C4 C9 C8 CONECT C9 3 C6 C13 1H9 CONECT C13 3 C9 O15 C16 CONECT O15 2 C13 C20 CONECT C20 4 O15 C21 1H20 2H20 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C8 3 C6 N5 C18 CONECT N5 2 C7 C8 CONECT C18 3 C8 C16 1H18 CONECT C16 3 C13 C18 O17 CONECT O17 2 C16 C19 CONECT C19 4 O17 C26 1H19 2H19 CONECT C26 4 C19 1H26 2H26 3H26 CONECT H51 1 O51 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 1H43 1 C43 CONECT 1H35 1 C35 CONECT 1H33 1 C33 CONECT 1H37 1 C37 CONECT 1H34 1 C34 CONECT 1H3 1 N3 CONECT 1H7 1 C7 CONECT 1H9 1 C9 CONECT 1H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H19 1 C19 CONECT 2H19 1 C19 END HET PFE 52 HETNAM PFE {4-[3-(6,7-DIETHOXY-QUINAZOLIN-4-YLAMINO)-PHENYL]- HETNAM 2 PFE THIAZOL-2-YL}-METHANOL FORMUL PFE C22 H22 N4 O3 S1 RESIDUE PFF 23 CONECT N 3 CA 1HN 2HN 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 1HBC 2HBC 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HBC 1 CB CONECT 2HBC 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HXT 1 OXT END HET PFF 23 HETNAM PFF 4-FLUORO-L-PHENYLALANINE FORMUL PFF C9 H10 N1 O2 F1 RESIDUE PFG 106 CONECT N1 3 C2 C8A HN1 CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 1HN2 2HN2 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 1H9 2H9 CONECT N10 3 C9 C14 CP1 CONECT CP1 4 N10 CP2 1HP1 2HP1 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 1HNP CONECT CA1 4 NP1 CB1 CT1 HA1 CONECT CB1 4 CA1 CG1 1HB1 2HB1 CONECT CG1 4 CB1 CD1 1HG1 2HG1 CONECT CD1 3 CG1 OE1 NP2 CONECT OE1 1 CD1 CONECT CT1 3 CA1 O11 O21 CONECT O11 1 CT1 CONECT O21 2 CT1 1HO2 CONECT NP2 3 CD1 CA2 2HNP CONECT CA2 4 NP2 CB2 CT2 HA2 CONECT CB2 4 CA2 CG2 1HB2 2HB2 CONECT CG2 4 CB2 CD2 1HG2 2HG2 CONECT CD2 3 CG2 OE2 NP3 CONECT OE2 1 CD2 CONECT CT2 3 CA2 O12 O22 CONECT O12 1 CT2 CONECT O22 2 CT2 2HO2 CONECT NP3 3 CD2 CA3 3HNP CONECT CA3 4 NP3 CB3 CT3 HA3 CONECT CB3 4 CA3 CG3 1HB3 2HB3 CONECT CG3 4 CB3 CD3 1HG3 2HG3 CONECT CD3 3 CG3 OE3 NP4 CONECT OE3 1 CD3 CONECT CT3 3 CA3 O13 O23 CONECT O13 1 CT3 CONECT O23 2 CT3 3HO2 CONECT NP4 3 CD3 CA4 4HNP CONECT CA4 4 NP4 CB4 CT4 HA4 CONECT CB4 4 CA4 CG4 1HB4 2HB4 CONECT CG4 4 CB4 CD4 1HG4 2HG4 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 4HO2 CONECT HN1 1 N1 CONECT 1HN2 1 NA2 CONECT 2HN2 1 NA2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1HP1 1 CP1 CONECT 2HP1 1 CP1 CONECT HP3 1 CP3 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT 1HNP 1 NP1 CONECT HA1 1 CA1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 1HO2 1 O21 CONECT 2HNP 1 NP2 CONECT HA2 1 CA2 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 2HO2 1 O22 CONECT 3HNP 1 NP3 CONECT HA3 1 CA3 CONECT 1HB3 1 CB3 CONECT 2HB3 1 CB3 CONECT 1HG3 1 CG3 CONECT 2HG3 1 CG3 CONECT 3HO2 1 O23 CONECT 4HNP 1 NP4 CONECT HA4 1 CA4 CONECT 1HB4 1 CB4 CONECT 2HB4 1 CB4 CONECT 1HG4 1 CG4 CONECT 2HG4 1 CG4 CONECT 4HO2 1 O24 CONECT HOE 1 OE END HET PFG 106 HETNAM PFG 10-PARPARGYL-5,8-DIDEAZAFOLATE-4-GLUTAMIC ACID FORMUL PFG C39 H44 N8 O15 RESIDUE PFI 53 CONECT F26 1 C23 CONECT C23 3 F26 C18 C22 CONECT C22 3 C23 C21 O24 CONECT O24 2 C22 C25 CONECT C25 4 O24 C2 C1 H25 CONECT C2 4 C25 1H2 2H2 3H2 CONECT C1 4 C25 1H1 2H1 3H1 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C12 C18 CONECT C18 3 C23 C19 H18 CONECT C12 4 C19 C11 1H12 2H12 CONECT C11 4 C12 C5 1H11 2H11 CONECT C5 4 C11 O4 C6 C17 CONECT C6 4 C5 C7 1H6 2H6 CONECT C17 4 C5 C16 C13 H17 CONECT C13 4 C17 C14 1H13 2H13 CONECT C16 4 C17 C15 1H16 2H16 CONECT C15 4 C16 C14 1H15 2H15 CONECT C14 4 C13 C15 1H14 2H14 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H18 1 C18 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H17 1 C17 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 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) HETNAM 2 PFI ETHYL]-4-HYDROXY-5,6-DIHYDRO-2H-PYRAN-2-ONE FORMUL PFI C21 H27 O4 F1 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 1H8 2H8 3H8 CONECT C9 4 C7 1H9 2H9 3H9 CONECT C11 4 C10 1H11 2H11 3H11 CONECT C12 4 C10 1H12 2H12 3H12 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 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 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 1HN 2HN 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 1HB 2HB 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 1H2A 2H2A 3H2A CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 3 C4 C6 C5A CONECT C5A 4 C5 OP4 1H5A 2H5A CONECT P 4 OP1 OP2 OP3 OP4 CONECT OP1 1 P CONECT OP2 2 P 2HOP CONECT OP3 2 P 3HOP CONECT OP4 2 C5A P CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT HOB 1 OB CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 CG CONECT HOE 1 OE CONECT H4B 1 C4B CONECT H4A 1 C4A CONECT HO3 1 O3 CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT H6 1 C6 CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 2HOP 1 OP2 CONECT 3HOP 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- HETNAM 2 PFM PYRIDOXAL-5-OXO-6-HEPTENATE FORMUL PFM C14 H19 N2 O8 P1 RESIDUE PFP 50 CONECT CAB 4 OAS 1HAB 2HAB 3HAB 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 1HAN 2HAN CONECT CAM 4 CAN OAC 1HAM 2HAM 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 1HAA 2HAA 3HAA CONECT CAE 3 CAU CAI HAE CONECT CAI 3 CAW CAE HAI CONECT 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT 3HAB 1 CAB CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAQ 1 NAQ CONECT 1HAN 1 CAN CONECT 2HAN 1 CAN CONECT 1HAM 1 CAM CONECT 2HAM 1 CAM CONECT HAC 1 OAC CONECT HAL 1 CAL CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 3HAA 1 CAA END HET PFP 50 HETNAM PFP 2-[5,6-BIS-(4-METHOXY-PHENYL)-FURO[2,3-D]PYRIMIDIN-4- HETNAM 2 PFP YLAMINO]-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 C18 C20 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 1H23 2H23 CONECT C8 4 N9 C23 1H8C 2H8C CONECT O24 2 C23 H24 CONECT H2 1 C2 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H20 1 C20 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H9 1 N9 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 1H23 1 C23 CONECT 2H23 1 C23 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 C2 1H1 2H1 O1 CONECT O1 2 C1 C11 CONECT C2 4 C1 O2 H2 C3 CONECT O2 2 C2 C CONECT C 3 O2 CH3 OXT CONECT OXT 1 C CONECT CH3 4 C 1HH3 2HH3 3HH3 CONECT C3 4 C2 1H3 2H3 O3 CONECT C11 4 O1 1H11 2H11 C12 CONECT C12 4 C11 1H12 2H12 C13 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 1H31 2H31 C32 CONECT C32 4 C31 1H32 2H32 N CONECT N 4 C32 C1N C2N C3N CONECT C1N 4 N 1H1N 2H1N 3H1N CONECT C2N 4 N 1H2N 2H2N 3H2N CONECT C3N 4 N 1H3N 2H3N 3H3N CONECT C13 4 C12 1H13 2H13 C14 CONECT C14 4 C13 1H14 2H14 C15 CONECT C15 4 C14 1H15 2H15 C16 CONECT C16 4 C15 1H16 2H16 C17 CONECT C17 4 C16 1H17 2H17 C18 CONECT C18 4 C17 1H18 2H18 C19 CONECT C19 4 C18 1H19 2H19 C20 CONECT C20 4 C19 1H20 2H20 C21 CONECT C21 4 C20 1H21 2H21 C22 CONECT C22 4 C21 1H22 2H22 C23 CONECT C23 4 C22 1H23 2H23 C24 CONECT C24 4 C23 1H24 2H24 C25 CONECT C25 4 C24 1H25 2H25 C26 CONECT C26 4 C25 1H26 2H26 3H26 CONECT 1HH3 1 CH3 CONECT 2HH3 1 CH3 CONECT 3HH3 1 CH3 CONECT H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H1N 1 C1N CONECT 2H1N 1 C1N CONECT 3H1N 1 C1N CONECT 1H2N 1 C2N CONECT 2H2N 1 C2N CONECT 3H2N 1 C2N CONECT 1H3N 1 C3N CONECT 2H3N 1 C3N CONECT 3H3N 1 C3N 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 C3 C4 C5 O2 CONECT O2 2 C1 HO2 CONECT C3 3 C1 C12 C16 CONECT C4 4 C1 C6 1H4 2H4 CONECT C5 4 C1 N11 1H5 2H5 CONECT C6 4 C4 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 1H10 2H10 3H10 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 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 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 N2 O1 CL2 RESIDUE PG0 20 CONECT C5 4 O2 1H5 2H5 3H5 CONECT O2 2 C5 C4 CONECT C4 4 O2 C3 1H4 2H4 CONECT C3 4 C4 O1 1H3 2H3 CONECT O1 2 C3 C2 CONECT C2 4 O1 C1 1H2 2H2 CONECT C1 4 C2 OTT 1H1 2H1 CONECT OTT 2 C1 HTT CONECT HTT 1 OTT CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 END HET PG0 20 HETSYN PG0 PEG 6000 HETNAM PG0 2-(2-METHOXYETHOXY)ETHANOL FORMUL PG0 C5 H12 O3 RESIDUE PG1 54 CONECT S1 2 C2 C5 CONECT C2 5 S1 C3 C9 C10 H13 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 H2 CONECT C23 3 C18 C22 H1 CONECT N 3 CA H23 H24 CONECT CA 4 N CB C H22 CONECT CB 4 CA OG H20 H21 CONECT OG 2 C7 CB CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 1 C CONECT H1 1 C23 CONECT H2 1 C22 CONECT H3 1 C21 CONECT H4 1 C20 CONECT H5 1 C19 CONECT H6 1 C17 CONECT H7 1 C17 CONECT H8 1 N14 CONECT H9 1 C6 CONECT H10 1 C5 CONECT H11 1 N4 CONECT H12 1 C3 CONECT H13 1 C2 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 H20 1 CB CONECT H21 1 CB CONECT H22 1 CA CONECT H23 1 N CONECT H24 1 N END HET PG1 54 HETNAM PG1 PENICILLIN G ACYL-SERINE FORMUL PG1 C19 H24 N3 O7 S1 2- RESIDUE PG2 57 CONECT C1 3 O1 O2 C2 CONECT C2 4 C1 1H2 2H2 C3 CONECT C3 4 C2 1H3 2H3 C4 CONECT C4 4 C3 1H4 2H4 C5 CONECT C5 3 C4 H5 C6 CONECT C6 3 C5 H6 C7 CONECT C7 4 C6 1H7 2H7 C8 CONECT C8 4 C7 H8 C12 C9 CONECT C9 4 C8 C10 H9 O3 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 3 C10 C12 O4 CONECT C12 4 C8 C11 H12 C13 CONECT C13 3 C12 H13 C14 CONECT C14 3 C13 H14 C15 CONECT C15 4 C14 H15 O5 C16 CONECT C16 4 C15 1H16 2H16 C17 CONECT C17 4 C16 1H17 2H17 C18 CONECT C18 4 C17 1H18 2H18 C19 CONECT C19 4 C18 1H19 2H19 C20 CONECT C20 4 C19 1H20 2H20 3H20 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT O3 2 C9 HO3 CONECT O4 1 C11 CONECT O5 2 C15 HO5 CONECT HO1 1 O1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HO5 1 O5 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H9 1 C9 CONECT HO3 1 O3 END HET PG2 57 HETSYN PG2 (5E,13E)-9,15-DIHYDROXY-11-OXOPROSTA-5,13-DIEN-1-OIC HETSYN 2 PG2 ACID HETNAM PG2 PROSTAGLANDIN D2 FORMUL PG2 C20 H32 O5 RESIDUE PG3 20 CONECT OA 2 HA CB CONECT CB 4 OA 1HB 2HB CG CONECT CG 4 CB 1HG 2HG CD CONECT CD 4 CG 1HD 2HD NE CONECT NE 3 CD HE CZ CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ 1HH1 2HH1 CONECT NH2 3 CZ 1HH2 2HH2 CONECT HA 1 OA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT HE 1 NE CONECT 1HH1 1 NH1 CONECT 2HH1 1 NH1 CONECT 1HH2 1 NH2 CONECT 2HH2 1 NH2 END HET PG3 20 HETNAM PG3 GUANIDINE-3-PROPANOL FORMUL PG3 C4 H12 N3 O1 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 HO5 1 O5 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 END HET PG4 31 HETNAM PG4 TETRAETHYLENE GLYCOL FORMUL PG4 C8 H18 O5 RESIDUE PG5 30 CONECT C1 4 O1 1H1 2H1 3H1 CONECT O1 2 C1 C2 CONECT C2 4 O1 C3 1H2 2H2 CONECT C3 4 C2 O2 1H3 2H3 CONECT O2 2 C3 C4 CONECT C4 4 O2 C5 1H4 2H4 CONECT C5 4 C4 O3 1H5 2H5 CONECT O3 2 C5 C6 CONECT C6 4 O3 C7 1H6 2H6 CONECT C7 4 C6 O4 1H7 2H7 CONECT O4 2 C7 C8 CONECT C8 4 O4 1H8 2H8 3H8 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 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 1H1 2H1 3H1 CONECT O1 2 C1 C2 CONECT C2 4 O1 C3 1H2 2H2 CONECT C3 4 C2 O2 1H3 2H3 CONECT O2 2 C3 C4 CONECT C4 4 O2 C5 1H4 2H4 CONECT C5 4 C4 O3 1H5 2H5 CONECT O3 2 C5 C6 CONECT C6 4 O3 C7 1H6 2H6 CONECT C7 4 C6 O4 1H7 2H7 CONECT O4 2 C7 C8 CONECT C8 4 O4 C9 1H8 2H8 CONECT C9 4 C8 O5 1H9 2H9 CONECT O5 2 C9 C10 CONECT C10 4 O5 C11 1H10 2H10 CONECT C11 4 C10 O6 1H11 2H11 CONECT O6 2 C11 C12 CONECT C12 4 O6 1H12 2H12 3H12 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 END HET PG6 44 HETNAM PG6 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]- HETNAM 2 PG6 ETHOXY}-ETHANE FORMUL PG6 C12 H26 O6 RESIDUE PG7 37 CONECT P 4 O5* O1P O3P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT O3* 2 C3* H3T CONECT C1* 4 N9 H1* O4* C2* CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C3* 4 O3* C2* C4* H3* CONECT C4* 4 C3* O4* H4* C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT O4* 2 C1* C4* CONECT N2 3 C2 HN2 1H2 CONECT O6 2 H6 C6 CONECT C6 3 O6 N1 C5 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 H8 N9 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 O3P 2 P 3HOP CONECT H6 1 O6 CONECT H8 1 C8 CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT HN2 1 N2 CONECT 1H2 1 N2 END HET PG7 37 HETNAM PG7 ((2R,3R,5R)-5-(2-AMINO-6-HYDROXY-9H-PURIN-9-YL)-3- HETNAM 2 PG7 HYDROXY-TETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN HETNAM 3 PG7 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 H3 O5 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 H8 H9 C5 CONECT C5 4 C4 H10 O9 C6 CONECT C6 4 C5 H11 H12 O7 CONECT O7 2 C6 C7 CONECT C7 3 O7 O8 C8 CONECT O8 1 C7 CONECT C8 4 C7 H13 H14 C9 CONECT C9 4 C8 H15 H16 C10 CONECT C10 4 C9 H17 H18 C11 CONECT C11 4 C10 H19 H20 C12 CONECT C12 4 C11 H21 H22 C13 CONECT C13 4 C12 H23 H24 C14 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 H28 H29 C17 CONECT C17 4 C16 H30 H31 C18 CONECT C18 4 C17 H32 H33 C19 CONECT C19 4 C18 H34 H35 C20 CONECT C20 4 C19 H36 H37 C21 CONECT C21 4 C20 H38 H39 C22 CONECT C22 4 C21 H40 H41 H42 CONECT H6 1 O4 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H3 1 C2 CONECT H7 1 O5 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C5 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 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 END HET PG8 75 HETNAM PG8 1,2-DIOCTANOYL-SN-GLYCERO-3-[PHOSPHO-RAC-(1-GLYCEROL) FORMUL PG8 C22 H42 O10 P1 RESIDUE PG9 20 CONECT N 3 CA 1HN 2HN CONECT CA 4 N C CB HA CONECT CB 3 CA CG2 CG1 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HG2 1 CG2 CONECT HD2 1 CD2 CONECT HE 1 CE CONECT HD1 1 CD1 CONECT HG1 1 CG1 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 3HOP CONECT O4P 2 P 4HOP CONECT C2 4 O1P C1 1H2 2H2 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HO2 1 O2 CONECT 3HOP 1 O3P CONECT 4HOP 1 O4P 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 1H2 2H2 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 3HOP CONECT O4P 2 P 4HOP CONECT P 4 O1P O2P O3P O4P CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HN 1 N2 CONECT HO2 1 O2 CONECT 3HOP 1 O3P CONECT 4HOP 1 O4P END HET PGC 16 HETNAM PGC O-PHOSPHOGLYCOLOHYDROXAMATE FORMUL PGC C2 H6 N1 O6 P1 RESIDUE PGD 71 CONECT PB 4 O5' O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB 2HOB 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 2HOA CONECT O5' 2 PB C5' CONECT C5' 4 O5' C4' 1H5' 2H5' 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C10 4 O3A C11 1H10 2H10 CONECT C11 4 C10 C12 O11 H11 CONECT O11 2 C11 C23 CONECT C12 3 C11 C13 S12 CONECT S12 2 C12 H12 CONECT C13 3 C12 C14 S13 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 N18 O17 CONECT O17 1 C17 CONECT N18 2 C17 C19 CONECT C19 3 N18 N19 N20 CONECT N19 3 C19 1H19 2H19 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 2HOB 1 O2B CONECT 2HOA 1 O2A 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 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 C11 CONECT H12 1 S12 CONECT H13 1 S13 CONECT H14 1 C14 CONECT 1H19 1 N19 CONECT 2H19 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- HETNAM 2 PGD OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE HETNAM 3 PGD DINUCLEOTIDE FORMUL PGD C20 H24 N10 O13 P2 S2 RESIDUE PGE 24 CONECT C1 4 O1 C2 H1 2H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 H2 2H2 CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 H3 2H3 CONECT C4 4 C3 O3 H4 2H4 CONECT O4 2 C6 HO4 CONECT C6 4 O4 C5 H6 2H6 CONECT C5 4 C6 O3 H5 2H5 CONECT O3 2 C4 C5 CONECT H1 1 C1 CONECT 2H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT 2H4 1 C4 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT 2H6 1 C6 CONECT H5 1 C5 CONECT 2H5 1 C5 END HET PGE 24 HETNAM PGE TRIETHYLENE GLYCOL FORMUL PGE C6 H14 O4 RESIDUE PGG 38 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 1H2 CONECT C3 3 C2 C4 1H3 CONECT C4 3 C3 C5 N1 CONECT C5 3 C4 C6 1H5 CONECT C6 3 C1 C5 1H6 CONECT P1 4 O1 O2 O3 C8 CONECT O1 2 C1 P1 CONECT O2 2 P1 1HO2 CONECT O3 1 P1 CONECT C8 4 P1 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 3 C10 N2 O6 CONECT N2 3 C11 C12 1HN2 CONECT O6 1 C11 CONECT C12 4 N2 C13 1H12 2H12 CONECT C13 3 C12 O7 O8 CONECT O7 2 C13 1HO7 CONECT O8 1 C13 CONECT N1 3 C4 O4 O5 CONECT O4 1 N1 CONECT O5 1 N1 CONECT 1H5 1 C5 CONECT 1H3 1 C3 CONECT 1H6 1 C6 CONECT 1H2 1 C2 CONECT 1HO2 1 O2 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1HN2 1 N2 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1HO7 1 O7 END HET PGG 38 HETSYN PGG N-PYRIDOXYL-3-[2-AMINO-ETHOXY-METHYLENE]ALANINE-5- HETSYN 2 PGG MONOPHOSPHATE 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 1H2 2H2 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 3HOP CONECT O4P 2 P 4HOP CONECT P 4 O1P O2P O3P O4P CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HN 1 N2 CONECT HO2 1 O2 CONECT 3HOP 1 O3P CONECT 4HOP 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 2H6C C5 1H6C CONECT C5 4 C6 H5 C4 N1 CONECT C4 4 C5 H4 O4 C3 CONECT O4 2 C4 HA CONECT C3 4 C4 H3 O3 C2 CONECT O3 2 C3 HB CONECT C2 4 C3 H2 O2 C1 CONECT O2 2 C2 HC CONECT N1 3 C5 C8 C1 CONECT C8 3 N1 H8 C7 CONECT C7 3 C8 N2 C9 CONECT N2 3 C7 HD C1 CONECT C1 3 C2 N1 N2 CONECT C9 4 C7 1H9C 2H9C C10 CONECT C10 4 C9 1H10 2H10 C14 CONECT C14 3 C10 C13 C15 CONECT C13 3 C14 H13 C12 CONECT C12 3 C13 H12 C11 CONECT C15 3 C14 H15 C16 CONECT C16 3 C15 H16 C11 CONECT C11 3 C12 C16 H11 CONECT H6 1 O6 CONECT 1H6C 1 C6 CONECT 2H6C 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 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H16 1 C16 END HET PGI 43 HETNAM PGI (5R,6R,7S,8S)-5-(HYDROXYMETHYL)-2-(2-PHENYLETHYL)-1,5, HETNAM 2 PGI 6,7,8,8A-HEXAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL FORMUL PGI C16 H21 N2 O4 RESIDUE PGJ 49 CONECT C1 3 C5 N2 C17 CONECT N2 3 C1 C6 O3 CONECT O3 2 N2 C4 CONECT C4 3 O3 O47 C5 CONECT C5 3 C1 C4 C35 CONECT C6 4 N2 O7 1H6 2H6 CONECT O7 2 C6 C10 CONECT C10 4 O7 C11 1H10 2H10 CONECT C11 4 C10 1H11 2H11 3H11 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 O23 N22 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 F45 C39 CONECT C39 3 C38 C40 H39 CONECT C40 3 C35 C39 H40 CONECT F45 1 C38 CONECT O47 1 C4 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H39 1 C39 CONECT H40 1 C40 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 END HET PGJ 49 HETNAM PGJ 2-(ETHOXYMETHYL)-4-(4-FLUOROPHENYL)-3-[2-(2- HETNAM 2 PGJ HYDROXYPHENOXY)PYRIMIDIN-4-YL]ISOXAZOL-5(2H)-ONE FORMUL PGJ C22 H18 N3 O5 F1 RESIDUE PGL 11 CONECT N 3 C 1HN 2HN CONECT C 4 N P 1H 2H CONECT P 4 C O1 O2 HP CONECT O1 1 P CONECT O2 2 P HO2 CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1H 1 C CONECT 2H 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 1HC1 2HC1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 HC2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O4 1HC3 2HC3 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 1HC7 2HC7 CONECT C8 4 C7 O8 C9 HC8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 OQ2 1HC9 2HC9 CONECT OQ1 1 CA CONECT OQ2 2 C9 CA CONECT CA 3 OQ1 OQ2 CB CONECT CB 4 CA CC 1HCB 2HCB CONECT CC 4 CB CD 1HCC 2HCC CONECT CD 4 CC CE 1HCD 2HCD CONECT CE 4 CD CF 1HCE 2HCE CONECT CF 4 CE CG 1HCF 2HCF CONECT CG 4 CF CH 1HCG 2HCG CONECT CH 4 CG CI 1HCH 2HCH CONECT CI 4 CH CJ 1HCI 2HCI CONECT CJ 4 CI CK 1HCJ 2HCJ CONECT CK 4 CJ CL 1HCK 2HCK CONECT CL 4 CK CM 1HCL 2HCL CONECT CM 4 CL CN 1HCM 2HCM CONECT CN 4 CM CO 1HCN 2HCN CONECT CO 4 CN CP 1HCO 2HCO CONECT CP 4 CO 1HCP 2HCP 3HCP CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT HO1 1 O1 CONECT HC2 1 C2 CONECT HO2 1 O2 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT HC8 1 C8 CONECT HO8 1 O8 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT 1HCC 1 CC CONECT 2HCC 1 CC CONECT 1HCD 1 CD CONECT 2HCD 1 CD CONECT 1HCE 1 CE CONECT 2HCE 1 CE CONECT 1HCF 1 CF CONECT 2HCF 1 CF CONECT 1HCG 1 CG CONECT 2HCG 1 CG CONECT 1HCH 1 CH CONECT 2HCH 1 CH CONECT 1HCI 1 CI CONECT 2HCI 1 CI CONECT 1HCJ 1 CJ CONECT 2HCJ 1 CJ CONECT 1HCK 1 CK CONECT 2HCK 1 CK CONECT 1HCL 1 CL CONECT 2HCL 1 CL CONECT 1HCM 1 CM CONECT 2HCM 1 CM CONECT 1HCN 1 CN CONECT 2HCN 1 CN CONECT 1HCO 1 CO CONECT 2HCO 1 CO CONECT 1HCP 1 CP CONECT 2HCP 1 CP CONECT 3HCP 1 CP END HET PGM 76 HETSYN PGM LYSOPHOSPHATIDYLGLYCEROL HETNAM PGM 1-MYRISTOYL-2-HYDROXY-SN-GLYCERO-3-[PHOSPHO-RAC-(1- HETNAM 2 PGM GLYCEROL)] 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 5HOP CONECT O6P 2 P1 6HOP CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 2H2* C1* 1H2* 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 5HOP 1 O5P CONECT 6HOP 1 O6P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 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 1H1 2H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 1H3 2H3 3H3 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 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 5HOP CONECT O6P 2 P1 6HOP CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 5HOP 1 O5P CONECT 6HOP 1 O6P CONECT 1H5* 1 C5* CONECT 2H5* 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 1HN2 1 N2 CONECT 2HN2 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 1H1 2H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 1H3 2H3 3H3 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 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 1H1 2H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 1H3 2H3 3H3 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 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 2HOA CONECT O3A 2 PA 3HOA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 2HOP CONECT O3P 2 P 3HOP CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOA 1 O2A CONECT 3HOA 1 O3A CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H8 1 C8 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 PGU 44 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 1H2A 2H2A 3H2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N 1H4A 2H4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P 1H5A 2H5A CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT N 3 C4A CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT HO3 1 O3 CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT H6 1 C6 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT HOE 1 OE2 CONECT HXT 1 OXT END HET PGU 44 HETSYN PGU PYRIDOXYL-GLUTAMIC ACID-5'-MONOPHOSPHATE HETNAM PGU 4-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4- HETNAM 2 PGU YLMETHYL)-AMINO]-BUTYRIC ACID FORMUL PGU C13 H19 N2 O9 P1 RESIDUE PGV 128 CONECT P 4 O12 O13 O14 O11 CONECT C01 4 C02 1H01 2H01 O03 CONECT C02 4 C01 C03 H02 O01 CONECT C03 4 C02 O11 1H03 2H03 CONECT C04 4 C05 1H04 2H04 O12 CONECT C05 4 C04 C06 H05 O05 CONECT C06 4 C05 O06 1H06 2H06 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 1H2 2H2 C3 CONECT C3 4 C2 1H3 2H3 C4 CONECT C4 4 C3 1H4 2H4 C5 CONECT C5 4 C4 1H5 2H5 C6 CONECT C6 4 C5 1H6 2H6 C7 CONECT C7 4 C6 1H7 2H7 C8 CONECT C8 4 C7 1H8 2H8 C9 CONECT C9 4 C8 1H9 2H9 C10 CONECT C10 4 C9 1H10 2H10 C11 CONECT C11 3 C10 H11 C12 CONECT C12 3 C11 H12 C13 CONECT C13 4 C12 1H13 2H13 C14 CONECT C14 4 C13 1H14 2H14 C15 CONECT C15 4 C14 1H15 2H15 C16 CONECT C16 4 C15 1H16 2H16 C17 CONECT C17 4 C16 1H17 2H17 C18 CONECT C18 4 C17 1H18 2H18 3H18 CONECT C19 3 O03 O04 C20 CONECT C20 4 C19 1H20 2H20 C21 CONECT C21 4 C20 1H21 2H21 C22 CONECT C22 4 C21 1H22 2H22 C23 CONECT C23 4 C22 1H23 2H23 C24 CONECT C24 4 C23 1H24 2H24 C25 CONECT C25 4 C24 1H25 2H25 C26 CONECT C26 4 C25 1H26 2H26 C27 CONECT C27 4 C26 1H27 2H27 C28 CONECT C28 4 C27 1H28 2H28 C29 CONECT C29 4 C28 1H29 2H29 C30 CONECT C30 4 C29 1H30 2H30 C31 CONECT C31 4 C30 1H31 2H31 C32 CONECT C32 4 C31 1H32 2H32 C33 CONECT C33 4 C32 1H33 2H33 C34 CONECT C34 4 C33 1H34 2H34 3H34 CONECT H06 1 O06 CONECT 1H06 1 C06 CONECT 2H06 1 C06 CONECT H05 1 C05 CONECT H1 1 O05 CONECT 1H04 1 C04 CONECT 2H04 1 C04 CONECT H14 1 O14 CONECT 1H03 1 C03 CONECT 2H03 1 C03 CONECT H02 1 C02 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H01 1 C01 CONECT 2H01 1 C01 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 END HET PGV 128 HETSYN PGV PHOSPHATIDYLGLYCEROL, 2-VACCENOYL-1-PALMITOYL-SN- HETSYN 2 PGV GLYCEROL-3-PHOSPHOGLYCEROL HETNAM PGV (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY) HETNAM 2 PGV PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)- HETNAM 3 PGV OCTADEC-11-ENOATE FORMUL PGV C40 H77 O10 P1 RESIDUE PGX 58 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 3 C4 C6 1H5 CONECT C6 3 C5 C7 1H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 C12 1H8 CONECT C9 4 C8 C10 O3 1H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 O4 1H11 CONECT C12 4 C8 C11 C13 1H12 CONECT C13 3 C12 C14 1H13 CONECT C14 3 C13 C15 1H14 CONECT C15 4 C14 C16 O5 1H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 1H20 2H20 3H20 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 1HO6 CONECT HO2 1 O2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 1H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 1H9 1 C9 CONECT 1H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H12 1 C12 CONECT 1H13 1 C13 CONECT 1H14 1 C14 CONECT 1H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1HO6 1 O6 END HET PGX 58 HETSYN PGX PROSTAGLANDIN G2 HETNAM PGX 7-[6-(3-HYDROPEROXY-OCT-1-ENYL)-2,3-DIOXA- HETNAM 2 PGX BICYCLO[2.2.1]HEPT-5-YL]-HEPT-5-ENOIC ACID FORMUL PGX C20 H32 O6 RESIDUE PGY 20 CONECT N 3 CA 1HN 2HN 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 1HN 1 N CONECT 2HN 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 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 C5 H3 CONECT C4 4 C3 1H4 2H4 3H4 CONECT C5 4 C3 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 1H9 2H9 3H9 CONECT C10 4 C8 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C13 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 1H19 2H19 3H19 CONECT C20 4 C18 1H20 2H20 3H20 CONECT O31 2 C31 C52 CONECT C31 4 O31 C32 1H31 2H31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C32 C34 C35 H33 CONECT C34 4 C33 1H34 2H34 3H34 CONECT C35 4 C33 C36 1H35 2H35 CONECT C36 4 C35 C37 1H36 2H36 CONECT C37 4 C36 C38 1H37 2H37 CONECT C38 4 C37 C39 C40 H38 CONECT C39 4 C38 1H39 2H39 3H39 CONECT C40 4 C38 C41 1H40 2H40 CONECT C41 4 C40 C42 1H41 2H41 CONECT C42 4 C41 C43 1H42 2H42 CONECT C43 4 C42 C44 C45 H43 CONECT C44 4 C43 1H44 2H44 3H44 CONECT C45 4 C43 C46 1H45 2H45 CONECT C46 4 C45 C47 1H46 2H46 CONECT C47 4 C46 C48 1H47 2H47 CONECT C48 4 C47 C49 C50 H48 CONECT C49 4 C48 1H49 2H49 3H49 CONECT C50 4 C48 1H50 2H50 3H50 CONECT C51 4 O1 C52 1H51 2H51 CONECT C52 4 O31 C51 C53 H52 CONECT C53 4 C52 1H53 2H53 3H53 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT H48 1 C48 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 3H49 1 C49 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT 3H50 1 C50 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT H52 1 C52 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 3H53 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 1H3 2H3 CONECT N4 3 C3 C10 HN4 CONECT N5 2 C6 C10 CONECT C6 3 N5 N7 N6 CONECT N6 3 C6 1HN6 2HN6 CONECT N7 3 C6 C8 HN7 CONECT C8 3 N7 C9 O8 CONECT O8 1 C8 CONECT C9 3 N1 C8 C10 CONECT C10 3 N4 N5 C9 CONECT C11 4 C2 O4 1H11 2H11 CONECT O4 2 C11 HO4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT HN4 1 N4 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT HN7 1 N7 CONECT 1H11 1 C11 CONECT 2H11 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 3CL 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 HO 1 OH CONECT HN2 1 NH2 END HET PH3 20 HETNAM PH3 N-(CHLOROPHENYL)-N'-HYDROXYGUANIDINE FORMUL PH3 C7 H8 N3 O1 CL1 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 1H3C 2H3C 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 1H11 2H11 CONECT C12 4 C11 1H12 2H12 3H12 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 1H9C 2H9C CONECT O9 2 C9 H9 CONECT CB 4 O2 CG 1HBC 2HBC 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 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 1HBC 1 CB CONECT 2HBC 1 CB CONECT H4 1 C4 CONECT HA 1 O4 CONECT H5 1 C5 CONECT HB 1 N5 CONECT H6 1 C6 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT H7 1 C7 CONECT HC 1 O7 CONECT H8 1 C8 CONECT HD 1 O8 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT H9 1 O9 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 H1 CB2 CONECT C2 3 C1 CD2 N CONECT N 3 C2 HN C CONECT C 3 N O CC1 CONECT O 1 C CONECT CB2 3 C1 CB1 CB3 CONECT CB3 3 CB2 CB4 HB3 CONECT CB6 3 CB5 OAB CB4 CONECT CB1 3 CB2 HB1 CB5 CONECT CB5 3 CB6 CB1 HB5 CONECT CA1 3 OAB CA6 CA2 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 CC6 CC2 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 HC1 1 OC1 CONECT HN 1 N CONECT HC6 1 CC6 CONECT HC5 1 CC5 CONECT HC4 1 CC4 CONECT HC3 1 CC3 CONECT HC2 1 CC2 CONECT H1 1 C1 CONECT HB1 1 CB1 CONECT HB5 1 CB5 CONECT HA6 1 CA6 CONECT HA5 1 CA5 CONECT HA4 1 CA4 CONECT HA3 1 CA3 CONECT HB4 1 CB4 CONECT HB3 1 CB3 END HET PH7 44 HETNAM PH7 (2Z)-2-(BENZOYLAMINO)-3-[4-(2-BROMOPHENOXY)PHENYL]-2- HETNAM 2 PH7 PROPENOIC ACID FORMUL PH7 C22 H16 N1 O4 BR1 RESIDUE PH9 60 CONECT CB2 3 C1 CB1 CB3 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 CO2 H2 N C1 CONECT C1 4 CB2 C2 1H1 2H1 CONECT N 3 C2 HN C 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 CA6 CA2 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 1HC4 2HC4 CC5 CONECT CC3 4 CC4 CC9 HC3 CC6 CONECT CC5 4 CC4 HC5 C10 CC2 CONECT CC2 4 CC5 CC1 1HC2 2HC2 CONECT CC6 4 CC3 CC1 1HC6 2HC6 CONECT CC1 4 C CC2 CC6 CC7 CONECT C10 4 CC5 CC8 1H10 2H10 CONECT CC8 4 C10 CC7 HC8 CC9 CONECT CC9 4 CC3 CC8 1HC9 2HC9 CONECT CC7 4 CC1 CC8 1HC7 2HC7 CONECT HC1 1 OC1 CONECT H2 1 C2 CONECT HN 1 N CONECT 1HC7 1 CC7 CONECT 2HC7 1 CC7 CONECT HC8 1 CC8 CONECT 1HC9 1 CC9 CONECT 2HC9 1 CC9 CONECT HC3 1 CC3 CONECT 1HC4 1 CC4 CONECT 2HC4 1 CC4 CONECT HC5 1 CC5 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1HC2 1 CC2 CONECT 2HC2 1 CC2 CONECT 1HC6 1 CC6 CONECT 2HC6 1 CC6 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT HB1 1 CB1 CONECT HB5 1 CB5 CONECT HA6 1 CA6 CONECT HA5 1 CA5 CONECT HA4 1 CA4 CONECT HA3 1 CA3 CONECT HB4 1 CB4 CONECT HB3 1 CB3 END HET PH9 60 HETNAM PH9 (2Z)-2-[(1-ADAMANTYLCARBONYL)AMINO]-3-[4-(2- HETNAM 2 PH9 BROMOPHENOXY)PHENYL]PROP-2-ENOIC ACID FORMUL PH9 C26 H28 N1 O4 BR1 RESIDUE PHA 22 CONECT N 3 CA 1HN 2HN CONECT CA 4 N C CB HA CONECT C 3 CA O H CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB 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 HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 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 C1 O1' O2' CONECT O1' 1 C1' CONECT O2' 2 C1' 'HO2 CONECT C1 3 C1' C6 C2 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 CA CB C CONECT C 3 N O H CONECT O 1 C CONECT CA 4 N 1HA 2HA 3HA CONECT CB 4 N CG2 CG HB CONECT CG2 4 CB 1HG2 2HG2 3HG2 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 1HA 1 CA CONECT 2HA 1 CA CONECT 3HA 1 CA CONECT HB 1 CB CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 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 2H 1H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG 2HB 1HB 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 HO CONECT 2H 1 N CONECT 1H 1 N CONECT HA 1 CA CONECT 2HB 1 CB CONECT 1HB 1 CB CONECT HO 1 OXT CONECT H3O 1 OP3 CONECT H2O 1 OP2 END HET PHD 21 HETNAM PHD ASPARTYL PHOSPHATE FORMUL PHD C4 H8 N1 O7 P1 RESIDUE PHE 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 1HB 2HB 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 HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 HFA 6 O02 O01 OAB OAE OA1 O3 CONECT O01 3HFA HFD HFE CONECT O02 4HFA HFB HFC HFD CONECT OAE 2HFA HFE CONECT OA1 2HFA 1HA1 CONECT OAB 2HFA HFB CONECT HFB 7 O02 OAB OBC OB1 OB2 OB3 OBD CONECT OBC 2HFB HFC CONECT OBD 2HFB HFD CONECT OB1 2HFB 1HB1 CONECT OB2 2HFB 1HB2 CONECT OB3 2HFB 1HB3 CONECT HFC 6 O02 OBC OCD OC1 OC2 OC3 CONECT OCD 2HFC HFD CONECT OC1 2HFC 1HC1 CONECT OC2 2HFC 1HC2 CONECT OC3 2HFC 1HC3 CONECT HFD 7 O01 O02 OBD OCD OD1 O2 ODE CONECT ODE 2HFD HFE CONECT OD1 2HFD 1HD1 CONECT HFE 7 O01 OAE ODE OE2 O1 OE1 OE3 CONECT OE1 2HFE 1HE1 CONECT OE2 2HFE 1HE2 CONECT OE3 2HFE 1HE3 CONECT P 4 O1 O2 O3 O4 CONECT O1 2HFE P CONECT O2 2HFD P CONECT O3 2HFA P CONECT O4 1 P CONECT 1HA1 1 OA1 CONECT 1HB1 1 OB1 CONECT 1HB2 1 OB2 CONECT 1HB3 1 OB3 CONECT 1HC1 1 OC1 CONECT 1HC2 1 OC2 CONECT 1HC3 1 OC3 CONECT 1HD1 1 OD1 CONECT 1HE2 1 OE2 CONECT 1HE1 1 OE1 CONECT 1HE3 1 OE3 END HET PHF 40 HETNAM PHF HF-OXO-PHOSPHATE CLUSTER PHF FORMUL PHF H11 O23 HF5 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 1H3 2H3 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 C9 CL8 CONECT CL8 1 C8 CONECT C9 3 C1 C8 CL9 CONECT CL9 1 C9 CONECT CL10 1 C1 CONECT O11 1 C5 CONECT 1H3 1 C3 CONECT 2H3 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 O2 CL4 RESIDUE PHI 23 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 N1 O2 I1 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 1H2 2H2 CONECT H 1 N CONECT 1H2 1 N2 CONECT 2H2 1 N2 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 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 26 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 C CL H11 H12 CONECT CL 1 C1 CONECT C 3 O C1 CA CONECT N 3 CA H13 H14 CONECT CA 4 CB C N H8 CONECT H1 1 CD1 CONECT H2 1 CE1 CONECT H3 1 CZ CONECT H4 1 CE2 CONECT H5 1 CD2 CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CA CONECT H9 1 O CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 N CONECT H14 1 N END HET PHK 26 HETNAM PHK 3-AMINO-1-CHLORO-4-PHENYL-BUTANOL-2-YL FORMUL PHK C10 H13 N1 O1 CL1 RESIDUE PHL 24 CONECT N 3 CA 1HN 2HN CONECT CA 4 N C CB HA CONECT C 4 CA O H1 H2 CONECT O 2 C HO CONECT CB 4 CA CG 1HB 2HB 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 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 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 1HM 2HM 3HM CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB 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 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 N A 2 C1A C4A CONECT C1A 3 CHA N A C2A CONECT C2A 4 C1A C3A CAA H2A CONECT C3A 4 C2A C4A CMA H3A CONECT C4A 3 CHB N A C3A CONECT CMA 4 C3A 1HMA 2HMA 3HMA CONECT CAA 4 C2A CBA 1HAA 2HAA CONECT CBA 4 CAA CGA 1HBA 2HBA CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA C1 CONECT N B 3 C1B C4B HNB 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 1HMB 2HMB 3HMB CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB 1HBB 2HBB CONECT N C 2 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 1HMC 2HMC 3HMC CONECT CAC 4 C3C CBC 1HAC 2HAC CONECT CBC 4 CAC 1HBC 2HBC 3HBC CONECT N D 3 C1D C4D HND 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 1HMD 2HMD 3HMD 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 1HED 2HED 3HED CONECT C1 4 O2A C2 1H1 2H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 1H4 2H4 3H4 CONECT C5 4 C3 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 1H9 2H9 3H9 CONECT C10 4 C8 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C13 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 1H19 2H19 3H19 CONECT C20 4 C18 1H20 2H20 3H20 CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT HNB 1 N B CONECT HND 1 N D CONECT 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT HAB 1 CAB CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 3HBC 1 CBC CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT HBD 1 CBD CONECT 1HED 1 CED CONECT 2HED 1 CED CONECT 3HED 1 CED CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 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 1HB1 2HB1 CONECT CG1 3 CB1 1CD1 2CD1 CONECT 1CD1 3 CG1 1CE1 1HD1 CONECT 2CD1 3 CG1 2CE1 2HD1 CONECT 1CE1 31CD1 CZ1 1HE1 CONECT 2CE1 32CD1 CZ1 2HE1 CONECT CZ1 31CE1 2CE1 HZ1 CONECT N2 3 C1 CA2 HN2 CONECT CA2 4 N2 CB2 C2 HA2 CONECT CB2 4 CA2 1CG2 2CG2 HB2 CONECT 1CG2 4 CB2 1HG2 2HG2 3HG2 CONECT 2CG2 4 CB2 4HG2 5HG2 6HG2 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 1HB3 2HB3 CONECT CG3 3 CB3 1CD3 2CD3 CONECT 1CD3 3 CG3 1CE3 1HD3 CONECT 2CD3 3 CG3 2CE3 2HD3 CONECT 1CE3 31CD3 CZ3 1HE3 CONECT 2CE3 32CD3 CZ3 2HE3 CONECT CZ3 31CE3 2CE3 HZ3 CONECT P3 4 CA3 CA4 O3 O3' CONECT O3 1 P3 CONECT O3' 2 P3 'HO3 CONECT N4 3 C5 CA4 HN4 CONECT CA4 4 P3 N4 CB4 HA4 CONECT CB4 4 CA4 CG4 1HB4 2HB4 CONECT CG4 3 CB4 1CD4 2CD4 CONECT 1CD4 3 CG4 1CE4 1HD4 CONECT 2CD4 3 CG4 2CE4 2HD4 CONECT 1CE4 31CD4 CZ4 1HE4 CONECT 2CE4 32CD4 CZ4 2HE4 CONECT CZ4 31CE4 2CE4 HZ4 CONECT N5 3 C6 CA5 HN5 CONECT CA5 4 N5 CB5 C5 HA5 CONECT CB5 4 CA5 1CG5 2CG5 HB5 CONECT 1CG5 4 CB5 1HG5 2HG5 3HG5 CONECT 2CG5 4 CB5 4HG5 5HG5 6HG5 CONECT C5 3 N4 CA5 O5 CONECT O5 1 C5 CONECT CB6 4 OA6 CG6 1HB6 2HB6 CONECT CG6 3 CB6 2CD6 1CD6 CONECT 1CD6 3 CG6 1CE6 1HD6 CONECT 1CE6 31CD6 CZ6 1HE6 CONECT 2CE6 3 CZ6 2CD6 2HE6 CONECT 2CD6 3 CG6 2CE6 2HD6 CONECT CZ6 31CE6 2CE6 HZ6 CONECT OA6 2 CB6 C6 CONECT C6 3 N5 OA6 O6 CONECT O6 1 C6 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HD1 11CD1 CONECT 2HD1 12CD1 CONECT 1HE1 11CE1 CONECT 2HE1 12CE1 CONECT HZ1 1 CZ1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB2 1 CB2 CONECT 1HG2 11CG2 CONECT 2HG2 11CG2 CONECT 3HG2 11CG2 CONECT 4HG2 12CG2 CONECT 5HG2 12CG2 CONECT 6HG2 12CG2 CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT 1HB3 1 CB3 CONECT 2HB3 1 CB3 CONECT 1HD3 11CD3 CONECT 2HD3 12CD3 CONECT 1HE3 11CE3 CONECT 2HE3 12CE3 CONECT HZ3 1 CZ3 CONECT 'HO3 1 O3' CONECT HN4 1 N4 CONECT HA4 1 CA4 CONECT 1HB4 1 CB4 CONECT 2HB4 1 CB4 CONECT 1HD4 11CD4 CONECT 2HD4 12CD4 CONECT 1HE4 11CE4 CONECT 2HE4 12CE4 CONECT HZ4 1 CZ4 CONECT HN5 1 N5 CONECT HA5 1 CA5 CONECT HB5 1 CB5 CONECT 1HG5 11CG5 CONECT 2HG5 11CG5 CONECT 3HG5 11CG5 CONECT 4HG5 12CG5 CONECT 5HG5 12CG5 CONECT 6HG5 12CG5 CONECT 1HB6 1 CB6 CONECT 2HB6 1 CB6 CONECT 1HD6 11CD6 CONECT 2HD6 12CD6 CONECT 1HE6 11CE6 CONECT 2HE6 12CE6 CONECT HZ6 1 CZ6 END HET PHP 106 HETNAM PHP (2-PHENYL-1-CARBOBENZYL-OXYVALYL-AMINO)-ETHYL- HETNAM 2 PHP PHOSPHINIC ACID FORMUL PHP C42 H51 N4 O8 P1 RESIDUE PHQ 18 CONECT C1 3 O1 O2 1H1 CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 1H2 2H2 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 1H4 CONECT C5 3 C4 C6 1H5 CONECT C6 3 C5 C7 1H6 CONECT C7 3 C6 C8 1H7 CONECT C8 3 C3 C7 1H8 CONECT 1H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H4 1 C4 CONECT 1H5 1 C5 CONECT 1H6 1 C6 CONECT 1H7 1 C7 CONECT 1H8 1 C8 END HET PHQ 18 HETNAM PHQ FORMIC ACID BENZYL ESTER FORMUL PHQ C8 H8 O2 RESIDUE PHR 59 CONECT O2P 2 H2P P 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 1H20 2H20 C19 CONECT C19 4 C20 1H19 2H19 C18 CONECT C18 4 C19 1H18 2H18 C17 CONECT C17 4 C18 1H17 2H17 C16 CONECT C16 4 C17 1H16 2H16 C15 CONECT C15 4 C16 1H15 2H15 N5 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 H3 C2 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 H1 C2 CONECT C2 3 N3 N1 O1 CONECT O1 1 C2 CONECT C10 4 N7 1H10 2H10 C11 CONECT C11 4 C10 C12 H11 O19 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 1H14 2H14 CONECT O26 2 C14 H26 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H3 1 N3 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H1 1 N1 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 1H14 1 C14 CONECT 2H14 1 C14 CONECT H26 1 O26 CONECT H1P 1 O1P CONECT H2P 1 O2P 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 6 CONECT P 3 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P PHO2 CONECT O3P 2 P PHO3 CONECT PHO2 1 O2P CONECT PHO3 1 O3P END HET PHS 6 HETNAM PHS PHOSPHONO GROUP FORMUL PHS H2 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 1HOA CONECT O1D 2 P C61 CONECT C1 4 O2 1HC1 2HC1 3HC1 CONECT C2 3 C3 O2 H2 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 1HC4 2HC4 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 1H16 2H16 CONECT O2 2 C1 C2 CONECT P 5 O1A O1D C5 O1B O1C CONECT O1C 2 P 1HOC CONECT C61 4 O1D 1H61 2H61 3H61 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 1H8A 2H8A CONECT C8B 4 C8A C8C 1H8B 2H8B CONECT C8C 4 C8B N9 1H8C 2H8C 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 1HN3 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 1HOA 1 O1A CONECT 1HOC 1 O1C CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 3HC1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT HC5 1 C5 CONECT HN6 1 N6 CONECT H8C 1 C8 CONECT 1H8A 1 C8A CONECT 2H8A 1 C8A CONECT 1H8B 1 C8B CONECT 2H8B 1 C8B CONECT 1H8C 1 C8C CONECT 2H8C 1 C8C CONECT H11 1 C11 CONECT H12 1 C12 CONECT 1HN3 1 N13 CONECT 1H16 1 C16 CONECT 2H16 1 C16 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 H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H56 1 C56 CONECT 1H61 1 C61 CONECT 2H61 1 C61 CONECT 3H61 1 C61 END HET PHW 99 HETSYN PHW PHENYLMETHYL (1R)-2-[(2R)-2-({[(1S,3E)-1- HETSYN 2 PHW [DIHYDROXY(METHYLOXY)(PHENYLOXY)- LAMBDA5-PHOSPHANYL]- HETSYN 3 PHW 4-(METHYLOXY)BUT-3-ENYL]AMINO}CARBONYL)PYRROLIDIN-1- HETSYN 4 PHW YL]- 1-(DIPHENYLMETHYL)-2-OXOETHYLCARBAMATE HETNAM PHW BETA-PHENYL-N-{[(PHENYLMETHYL)OXY]CARBONYL}-D- HETNAM 2 PHW PHENYLALANYL-N- [(1S,3E)-1-[DIHYDROXY(METHYLOXY) HETNAM 3 PHW (PHENYLOXY)-LAMBDA5-PHOSPHANYL]-4- (METHYLOXY)BUT-3- HETNAM 4 PHW ENYL]-D-PROLINAMIDE FORMUL PHW C40 H46 N3 O9 P1 RESIDUE PHX 34 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 1HAF CONECT NAG 3 CAF CAH HAG CONECT CAH 4 NAG CAI 1HAH 2HAH CONECT CAI 4 CAH 1HAI CAJ HAI CONECT CAJ 4 CAI 1HAJ 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 1HAF 1 CAF CONECT HAG 1 NAG CONECT 1HAH 1 CAH CONECT 2HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAP 1 OAP CONECT 1HAI 1 CAI CONECT 1HAJ 1 CAJ END HET PHX 34 HETNAM PHX 4-{[(Z)-(5-OXO-2-PHENYL-1,3-OXAZOL-4(5H)-YLIDENE) HETNAM 2 PHX METHYL]AMINO}BUTANOIC ACID FORMUL PHX C14 H14 N2 O4 RESIDUE PHY 31 CONECT C1 4 C2 N1 P1 H1 CONECT C2 4 C1 1H2 2H2 3H2 CONECT C1' 4 C2' P1 1H1' 2H1' CONECT C2' 4 C1' C3' C H2' CONECT C3' 4 C2' 1H3' 2H3' 3H3' CONECT C 3 C2' O1 O2 CONECT O1 1 C CONECT O2 2 C HO2 CONECT N1 3 C1 1HN1 2HN1 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 PHO4 CONECT O5P 2 P2 PHO5 CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT H2' 1 C2' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 3H3' 1 C3' CONECT HO2 1 O2 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT PHO4 1 O4P CONECT PHO5 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 31HN1 2HN1 N2 CONECT N2 3 N1 HN2 CG CONECT CG 3 N2 CD2 CD1 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 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HN2 1 N2 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HE1 1 CE1 CONECT HD1 1 CD1 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 1H1 2H1 CONECT C2 3 O3 C4 N5 CONECT O3 1 C2 CONECT C4 4 C1 C2 1H4 2H4 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 1H9 2H9 CONECT C10 3 C9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 1H12 2H12 CONECT N13 3 C7 C14 H13 CONECT C14 4 N13 C15 C24 H14 CONECT C15 4 C14 C16 1H15 2H15 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 1H23 2H23 CONECT C24 4 C14 O25 C26 H24 CONECT O25 2 C24 H25 CONECT C26 4 C24 N27 1H26 2H26 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 1H31 2H31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 N27 C32 1H33 2H33 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 1H39 2H39 CONECT C40 4 C38 1H40 2H40 3H40 CONECT C41 4 C39 1H41 2H41 3H41 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 1H47 2H47 3H47 CONECT C48 4 C46 1H48 2H48 3H48 CONECT N49 3 C44 1H49 2H49 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H12 1 N12 CONECT 2H12 1 N12 CONECT H13 1 N13 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H24 1 C24 CONECT H25 1 O25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H28 1 C28 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT H34 1 N34 CONECT H35 1 C35 CONECT H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 CONECT H42 1 N42 CONECT H43 1 C43 CONECT H46 1 C46 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 3H47 1 C47 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 3H48 1 C48 CONECT 1H49 1 N49 CONECT 2H49 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- HETNAM 2 PI1 BICYCLO[11.2.2] HEPTADECA-1(16),13(17),14-TRIEN-11-YL) HETNAM 3 PI1 -2-HYDROXY-ETHYL] -PYRROLIDINE-2-CARBOXYLIC ACID [1- HETNAM 4 PI1 (1-CARBAMOYL-2-METHYL-PROPYLCARBAMOYL) -2-METHYL- HETNAM 5 PI1 BUTYL]-AMIDE FORMUL PI1 C34 H53 N7 O8 RESIDUE PI2 68 CONECT C1 4 C4 C23 1H1 2H1 CONECT C2 3 O3 C4 N5 CONECT O3 1 C2 CONECT C4 4 C1 C2 1H4 2H4 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 1H9 2H9 CONECT C10 3 C9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 1H12 2H12 CONECT N13 3 C7 C14 H13 CONECT C14 4 N13 C15 C24 H14 CONECT C15 4 C14 C16 1H15 2H15 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 1H23 2H23 CONECT C24 4 C14 O25 C26 H24 CONECT O25 2 C24 H25 CONECT C26 4 C24 N27 1H26 2H26 CONECT N27 3 C26 C28 H27 CONECT C28 4 N27 C29 1H28 2H28 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 4 C29 C31 C32 H30 CONECT C31 4 C30 1H31 2H31 3H31 CONECT C32 4 C30 1H32 2H32 3H32 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H12 1 N12 CONECT 2H12 1 N12 CONECT H13 1 N13 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H24 1 C24 CONECT H25 1 O25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H27 1 N27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 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- HETNAM 2 PI2 DIOXO-2-OXA-7,10-DIAZA-BICYCLO[11.2.2]HEPTADECA- 1(16) HETNAM 3 PI2 ,13(17),14-TRIEN-8-YL}-ACETAMIDE FORMUL PI2 C23 H36 N4 O5 RESIDUE PI3 70 CONECT C1 4 C4 C22 1H1 2H1 CONECT C2 3 O3 C4 N5 CONECT O3 1 C2 CONECT C4 4 C1 C2 1H4 2H4 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 1H10 2H10 3H10 CONECT C11 4 C9 1H11 2H11 3H11 CONECT N12 3 C7 C13 H12 CONECT C13 4 N12 C14 C23 H13 CONECT C14 4 C13 C15 1H14 2H14 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 1H22 2H22 CONECT C23 4 C13 O24 C25 H23 CONECT O24 2 C23 H24 CONECT C25 4 C23 N26 1H25 2H25 CONECT N26 3 C25 C27 H26 CONECT C27 4 N26 C28 1H27 2H27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 4 C28 C30 C31 H29 CONECT C30 4 C29 1H30 2H30 3H30 CONECT C31 4 C29 1H31 2H31 3H31 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H12 1 N12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H23 1 C23 CONECT H24 1 O24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H26 1 N26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 END HET PI3 70 HETSYN PI3 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 3 HETNAM PI3 11-[1-HYDROXY-2-(3-METHYL-BUTYLAMINO)-ETHYL]-8- HETNAM 2 PI3 ISOPROPYL-2-OXA-7,10- DIAZA-BICYCLO[11.2.2]HEPTADECA- HETNAM 3 PI3 1(16),13(17),14-TRIENE-6,9-DIONE FORMUL PI3 C24 H39 N3 O4 RESIDUE PI4 82 CONECT C1 4 C4 C23 1H1 2H1 CONECT C2 3 O3 C4 N5 CONECT O3 1 C2 CONECT C4 4 C1 C2 1H4 2H4 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 1H9 2H9 CONECT C10 3 C9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 1H12 2H12 CONECT N13 3 C7 C14 H13 CONECT C14 4 N13 C15 C24 H14 CONECT C15 4 C14 C16 1H15 2H15 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 1H23 2H23 CONECT C24 4 C14 O25 C26 H24 CONECT O25 2 C24 H25 CONECT C26 4 C24 N27 1H26 2H26 CONECT N27 3 C26 C28 C32 CONECT C28 4 N27 C29 C33 H28 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 4 C29 C31 1H30 2H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 4 N27 C31 1H32 2H32 CONECT C33 3 C28 O34 N39 CONECT O34 1 C33 CONECT C35 4 C36 C37 C38 N39 CONECT C36 4 C35 1H36 2H36 3H36 CONECT C37 4 C35 1H37 2H37 3H37 CONECT C38 4 C35 1H38 2H38 3H38 CONECT N39 3 C33 C35 H39 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H12 1 N12 CONECT 2H12 1 N12 CONECT H13 1 N13 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H24 1 C24 CONECT H25 1 O25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 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- HETNAM 2 PI4 BICYCLO[11.2.2]HEPTADECA- 1(16),13(17),14-TRIEN-11-YL) HETNAM 3 PI4 -2-HYDROXY-ETHYL]-PIPERIDINE-2-CARBOXYLIC ACID TERT- HETNAM 4 PI4 BUTYLAMIDE FORMUL PI4 C28 H43 N5 O6 RESIDUE PI5 102 CONECT C1 4 C2 C5 1H1 2H1 CONECT C2 4 C1 N6 1H2 2H2 CONECT C3 3 O4 C5 N6 CONECT O4 1 C3 CONECT C5 4 C1 C3 1H5 2H5 CONECT N6 3 C2 C3 C7 CONECT C7 4 N6 C8 C11 H7 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 1H9 2H9 3H9 CONECT C10 4 C8 1H10 2H10 3H10 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 1H15 2H15 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 1H23 2H23 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 1H28 2H28 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 1H36 2H36 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 1H44 2H44 CONECT C45 4 C43 1H45 2H45 3H45 CONECT C46 4 C44 1H46 2H46 3H46 CONECT N47 3 C41 C48 H47 CONECT C48 4 N47 C49 1H48 2H48 CONECT C49 4 C36 C48 1H49 2H49 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT H13 1 N13 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H24 1 O24 CONECT H25 1 O25 CONECT H26 1 N26 CONECT H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT H39 1 N39 CONECT H40 1 C40 CONECT H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 1 C45 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 3H46 1 C46 CONECT H47 1 N47 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 1H49 1 C49 CONECT 2H49 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- HETNAM 2 PI5 BICYCLO[11.2.2]HEPTADECA-1(16),13(17),14- TRIEN-11- HETNAM 3 PI5 YLAMINO)-2-HYDROXY-1-(4-HYDROXY-BENZYL)-PROPYL]-3- HETNAM 4 PI5 METHYL-2- (2-OXO-PYRROLIDIN-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 1H3 2H3 3H3 CONECT C4 4 C6 1H4 2H4 3H4 CONECT C5 4 C6 1H5 2H5 3H5 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 1H10 2H10 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 1H19 2H19 CONECT N20 3 C19 C21 H20 CONECT C21 4 N20 C22 C31 H21 CONECT C22 4 C21 C23 1H22 2H22 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 1H30 2H30 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 1H38 2H38 CONECT C39 4 C37 1H39 2H39 3H39 CONECT C40 4 C38 1H40 2H40 3H40 CONECT N41 3 C35 C42 H41 CONECT C42 4 N41 C43 1H42 2H42 CONECT C43 4 C30 C42 1H43 2H43 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT H8 1 N8 CONECT H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 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 1H19 1 C19 CONECT 2H19 1 C19 CONECT H20 1 N20 CONECT H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT H33 1 N33 CONECT H34 1 C34 CONECT H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 1 C40 CONECT H41 1 N41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 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- HETNAM 2 PI6 BICYCLO[11.2.2] HEPTADECA-1(16),13(17),14-TRIEN-11- HETNAM 3 PI6 YLAMINO)-2-HYDROXY-PROPYL] -CARBAMIC ACID TERT-BUTYL HETNAM 4 PI6 ESTER FORMUL PI6 C33 H48 N4 O6 RESIDUE PI7 101 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 C3 1H2 2H2 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 1H10 2H10 3H10 CONECT C11 4 C9 1H11 2H11 3H11 CONECT N12 3 C7 C13 H12 CONECT C13 4 N12 C14 C21 H13 CONECT C14 4 C13 C15 1H14 2H14 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 1H22 2H22 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 1H27 2H27 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 1H35 2H35 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 1H43 2H43 CONECT C44 4 C42 1H44 2H44 3H44 CONECT C45 4 C43 1H45 2H45 3H45 CONECT N46 3 C40 C47 H46 CONECT C47 4 N46 C48 1H47 2H47 CONECT C48 4 C35 C47 1H48 2H48 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H5 1 N5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H12 1 N12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H23 1 O23 CONECT H24 1 O24 CONECT H25 1 N25 CONECT H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT H38 1 N38 CONECT H39 1 C39 CONECT H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 1 C45 CONECT H46 1 N46 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 1H48 1 C48 CONECT 2H48 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- HETNAM 2 PI7 BICYCLO[11.2.2] HEPTADECA-1(16),13(17),14-TRIEN-11- HETNAM 3 PI7 YAMINO)-2-HYDROXY-1-(4-HYDROXY-BENZYL) -PROPYL]-3- HETNAM 4 PI7 METHYL-2-PROPIONYLAMINO-BUTYRAMIDE FORMUL PI7 C36 H53 N5 O7 RESIDUE PI8 105 CONECT N1 3 C2 C10 1HN1 CONECT C2 4 N1 C1 C3 1H2 CONECT C1 4 C2 O1 C9 1H1 CONECT O1 2 C1 1HO1 CONECT C9 4 C1 C8 1H9 2H9 CONECT C3 3 C2 C8 C4 CONECT C8 3 C9 C3 C7 CONECT C4 3 C3 C5 1H4 CONECT C7 3 C8 C6 1H7 CONECT C5 3 C4 C6 1H5 CONECT C6 3 C7 C5 1H6 CONECT C11 4 C12 C10 C19 1H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 3 C12 C18 C14 CONECT C18 3 C13 C17 1H18 CONECT C14 3 C13 C15 1H14 CONECT C17 3 C18 C16 1H17 CONECT C15 3 C14 C16 1H15 CONECT C16 3 C17 C15 1H16 CONECT C10 3 N1 C11 O2 CONECT O2 1 C10 CONECT C19 4 C11 C20 1H19 2H19 CONECT O3 2 C20 1HO3 CONECT C20 4 C19 O3 C21 1H20 CONECT C21 4 C20 N2 1H21 2H21 CONECT N2 3 C21 C22 1HN2 CONECT C22 4 N2 C23 C30 1H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 1H25 CONECT C26 3 C25 C27 1H26 CONECT C29 3 C24 C28 1H29 CONECT C28 3 C29 C27 1H28 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 1HN3 CONECT C31 4 N3 C32 C36 1H31 CONECT C32 4 C31 C33 C34 1H32 CONECT C33 4 C32 1H33 2H33 3H33 CONECT C34 4 C32 C35 1H34 2H34 CONECT C35 4 C34 1H35 2H35 3H35 CONECT C36 3 C31 O5 N4 CONECT O5 1 C36 CONECT N4 3 C36 C37 1NH4 CONECT C37 4 N4 C38 1H37 2H37 CONECT C38 4 C37 C39 1H38 2H38 CONECT C39 4 C38 C40 1H39 2H39 CONECT C40 4 C39 C41 1H40 2H40 CONECT C41 4 O6 C40 1H41 2H41 CONECT 1H29 1 C29 CONECT 1H28 1 C28 CONECT 1H26 1 C26 CONECT 1H25 1 C25 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H22 1 C22 CONECT 1HN2 1 N2 CONECT 1HN3 1 N3 CONECT 1H31 1 C31 CONECT 1H32 1 C32 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1NH4 1 N4 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1HO3 1 O3 CONECT 1H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H14 1 C14 CONECT 1H15 1 C15 CONECT 1H16 1 C16 CONECT 1H17 1 C17 CONECT 1H18 1 C18 CONECT 1HO1 1 O1 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H1 1 C1 CONECT 1H2 1 C2 CONECT 1H4 1 C4 CONECT 1H5 1 C5 CONECT 1H6 1 C6 CONECT 1H7 1 C7 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT 1HN1 1 N1 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- HETNAM 2 PI8 DIAZABICYCLO [13.2.2] NONADECA-15,17,18-TRIENE] (2R)- HETNAM 3 PI8 BENZYL-(4S)-HYDROXY-5-AMINOPENTANOIC (1R)-HYDROXY-(2S) HETNAM 4 PI8 -INDANEAMIDE FORMUL PI8 C41 H54 N4 O6 RESIDUE PI9 91 CONECT C4 4 C5 C3 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 3 C5 O1 N1 CONECT O1 1 C6 CONECT C3 4 C4 C2 1H3 2H3 CONECT C2 4 C3 C1 1H2 2H2 CONECT N1 3 C6 C7 1HN1 CONECT C7 4 N1 C8 C11 1H7 CONECT C8 4 C7 C10 C9 1H8 CONECT C10 4 C8 1H10 2H10 3H10 CONECT C9 4 C8 1H9 2H9 3H9 CONECT C11 3 C7 O2 N2 CONECT O2 1 C11 CONECT N2 3 C11 C12 1HN2 CONECT C12 4 N2 C13 C20 1H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 1H15 CONECT C16 3 C15 C17 1H16 CONECT C19 3 C14 C18 1H19 CONECT C18 3 C19 C17 1H18 CONECT C17 3 C16 C18 O3 CONECT O3 2 C17 C1 CONECT C1 4 C2 O3 1H1 2H1 CONECT C20 4 C12 O4 C21 H20 CONECT O4 2 C20 HO4 CONECT C21 4 C20 N3 1H21 2H21 CONECT N3 3 C21 C22 S CONECT C22 4 N3 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C26 C25 1H24 CONECT C26 4 C24 1H26 2H26 3H26 CONECT C25 4 C24 1H25 2H25 3H25 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 1H32 CONECT C28 3 C27 C29 1H28 CONECT C31 3 C32 C30 1H31 CONECT C29 3 C28 C30 1H29 CONECT C30 3 C31 C29 N4 CONECT N4 3 C30 1HN4 2HN4 CONECT 1H15 1 C15 CONECT 1H16 1 C16 CONECT 1H18 1 C18 CONECT 1H19 1 C19 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1HN2 1 N2 CONECT 1H7 1 C7 CONECT 1HN1 1 N1 CONECT 1H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H28 1 C28 CONECT 1H29 1 C29 CONECT 1H31 1 C31 CONECT 1H32 1 C32 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT HO4 1 O4 END HET PI9 91 HETNAM PI9 (10S,13S,1'R)-13-[1'-HYDROXY-2'-(N-P- HETNAM 2 PI9 AMINOBENZENESULFONYL-1''-AMINO-3''-METHYLBUTYL)ETHYL]- HETNAM 3 PI9 8,11-DIOXO-10-ISOPROPYL-2-OXA-9,12-DIAZABICYCLO HETNAM 4 PI9 [13.2.2]NONADECA-15,17,18-TRIENE FORMUL PI9 C32 H48 N4 O6 S1 RESIDUE PIA 36 CONECT N1 3 CA1 1HN1 2HN1 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 1HB1 2HB1 3HB1 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 1HA3 2HA3 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 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HA1 1 CA1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 3HB1 1 CB1 CONECT 1HA3 1 CA3 CONECT 2HA3 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, HETNAM 2 PIA 5-DIHYDRO-1H-IMIDAZOL-1-YL}ACETALDEHYDE FORMUL PIA C14 H15 N3 O4 RESIDUE PIB 67 CONECT C1 4 C2 C6 O1 1HC CONECT C2 4 C1 C3 O2 2HC CONECT C3 4 C2 C4 O3 3HC CONECT C4 4 C3 C5 O4 4HC CONECT C5 4 C4 C6 O5 5HC CONECT C6 4 C1 C5 O6 6HC CONECT O1 2 C1 P1 CONECT O2 2 C2 2HO CONECT O3 2 C3 P3 CONECT O4 2 C4 4HO CONECT O5 2 C5 5HO CONECT O6 2 C6 6HO CONECT P1 4 O1 O11 O12 O13 CONECT O11 2 P1 11HO CONECT O12 1 P1 CONECT O13 2 P1 C7 CONECT P3 4 O3 O31 O32 O33 CONECT O31 2 P3 31HO CONECT O32 1 P3 CONECT O33 2 P3 33HO CONECT C7 4 O13 C8 1HC7 2HC7 CONECT C8 4 C7 C9 O14 8HC CONECT C9 4 C8 O15 1HC9 2HC9 CONECT C10 3 C11 O15 O16 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 1H13 2H13 3H13 CONECT C14 3 C15 O14 O17 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 1H17 2H17 3H17 CONECT O14 2 C8 C14 CONECT O15 2 C9 C10 CONECT O16 1 C10 CONECT O17 1 C14 CONECT 1HC 1 C1 CONECT 2HC 1 C2 CONECT 6HC 1 C6 CONECT 3HC 1 C3 CONECT 2HO 1 O2 CONECT 4HC 1 C4 CONECT 5HC 1 C5 CONECT 4HO 1 O4 CONECT 5HO 1 O5 CONECT 6HO 1 O6 CONECT 11HO 1 O11 CONECT 31HO 1 O31 CONECT 33HO 1 O33 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 8HC 1 C8 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 END HET PIB 67 HETSYN PIB D-MYO-PHOSPHATIDYLINOSITOL 3-PHOSPHATED (+)-SN-1,2-DI- HETSYN 2 PIB O-BUTANOYLGLYCERYL,3-O-PHOSPHO HETNAM PIB 2-(BUTANOYLOXY)-1-{[(HYDROXY{[2,3,4,6-TETRAHYDROXY-5- HETNAM 2 PIB (PHOSPHONOOXY)CYCLOHEXYL]OXY}PHOSPHORYL)OXY]METHYL} HETNAM 3 PIB ETHYL 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 HOP1 1 OP1 CONECT HOP2 1 OP2 CONECT HC11 1 C11 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT HO1 1 O1 END HET PIC 29 HETNAM PIC 6-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALENE-2-CARBOXYLIC HETNAM 2 PIC ACID FORMUL PIC C12 H9 O5 F2 P1 RESIDUE PID 96 CONECT C1 4 C2 C6 O1 CM1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 O2 H3 CONECT C4 4 C3 C5 1H4 2H4 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 1H26 2H26 CONECT C27 4 C26 C28 O6 H27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 4 C24 C28 CM8 O5 CONECT C30 3 C31 O6 O7 CONECT C31 4 C30 1H31 2H31 3H31 CONECT CM1 4 C1 1HM1 2HM1 3HM1 CONECT CM2 4 C5 1HM2 2HM2 3HM2 CONECT CM3 4 C5 1HM3 2HM3 3HM3 CONECT CM4 4 C14 1HM4 2HM4 3HM4 CONECT CM5 4 C21 1HM5 2HM5 3HM5 CONECT CM6 4 C25 1HM6 2HM6 3HM6 CONECT CM7 4 C25 1HM7 2HM7 3HM7 CONECT CM8 4 C29 1HM8 2HM8 3HM8 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 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 1H26 1 C26 CONECT 2H26 1 C26 CONECT H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1HM1 1 CM1 CONECT 2HM1 1 CM1 CONECT 3HM1 1 CM1 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT 1HM3 1 CM3 CONECT 2HM3 1 CM3 CONECT 3HM3 1 CM3 CONECT 1HM4 1 CM4 CONECT 2HM4 1 CM4 CONECT 3HM4 1 CM4 CONECT 1HM5 1 CM5 CONECT 2HM5 1 CM5 CONECT 3HM5 1 CM5 CONECT 1HM6 1 CM6 CONECT 2HM6 1 CM6 CONECT 3HM6 1 CM6 CONECT 1HM7 1 CM7 CONECT 2HM7 1 CM7 CONECT 3HM7 1 CM7 CONECT 1HM8 1 CM8 CONECT 2HM8 1 CM8 CONECT 3HM8 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 1H1 2H1 CONECT C2 4 C1 C3 O21 1H2 CONECT C3 4 C2 O31 1H3 2H3 CONECT O31 2 C3 C31 CONECT O32 1 C31 CONECT C31 3 O31 O32 C32 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C33 C35 1H34 2H34 CONECT C35 4 C34 C36 1H35 2H35 CONECT C36 4 C35 C37 1H36 2H36 CONECT C37 4 C36 C38 1H37 2H37 CONECT C38 4 C37 C39 1H38 2H38 CONECT C39 4 C38 C40 1H39 2H39 CONECT C40 4 C39 C41 1H40 2H40 CONECT C41 4 C40 C42 1H41 2H41 CONECT C42 4 C41 C43 1H42 2H42 CONECT O21 2 C2 C21 CONECT O22 1 C21 CONECT C21 3 O21 O22 C22 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 3 C28 C47 1H29 CONECT C47 3 C29 C48 1H47 CONECT C48 4 C47 C49 1H48 2H48 CONECT C49 4 C48 C50 1H49 2H49 CONECT C50 4 C49 C51 1H50 2H50 CONECT C51 4 C50 C52 1H51 2H51 CONECT C1' 4 C2' C6' O1' 1H1' CONECT C2' 4 C1' C3' O2' 1H2' CONECT C3' 4 C2' C4' O3' 1H3' CONECT C4' 4 C3' C5' O4' 1H4' CONECT C5' 4 O14 C4' C6' 1H5' CONECT C6' 4 C1' C5' O6' 1H6' CONECT O1' 2 C1' 1HO1 CONECT O2' 2 C2' 1HO2 CONECT O3' 2 C3' 1HO3 CONECT O4' 2 C4' 1HO4 CONECT O6' 2 C6' 1HO6 CONECT C52 4 C51 C53 1H52 2H52 CONECT C53 4 C52 C54 1H53 2H53 CONECT C54 4 C53 C55 1H54 2H54 CONECT C55 4 C54 1H55 2H55 3H55 CONECT C43 4 C42 C44 1H43 2H43 CONECT C44 4 C43 C45 1H44 2H44 CONECT C45 4 C44 C46 1H45 2H45 CONECT C46 4 C45 1H46 2H46 3H45 CONECT 1HO1 1 O1' CONECT 1HO2 1 O2' CONECT 1HO3 1 O3' CONECT 1HO4 1 O4' CONECT 1HO6 1 O6' CONECT 1H6' 1 C6' CONECT 1H1' 1 C1' CONECT 1H2' 1 C2' CONECT 1H3' 1 C3' CONECT 1H4' 1 C4' CONECT 1H5' 1 C5' CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 1H47 1 C47 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 1H54 1 C54 CONECT 2H54 1 C54 CONECT 1H55 1 C55 CONECT 2H55 1 C55 CONECT 3H55 1 C55 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 3H45 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 1H1 2H1 CONECT C2 4 C1 O2 1H2 2H2 CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 1H3 2H3 CONECT C4 4 C3 O3 1H4 2H4 CONECT O3 2 C4 C5 CONECT C5 4 O3 C6 1H5 2H5 CONECT C6 4 C5 O4 1H6 2H6 CONECT O4 2 C6 HO4 CONECT HO1 1 O1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO4 1 O4 END HET PIG 24 HETSYN PIG TRIETHYLENE GLYCOL 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 H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT I6 1 C6 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 1H21 2H21 CONECT C24 4 C21 O29 C25 H24 CONECT O29 2 C24 CO9 CONECT C25 4 C24 O26 1H25 2H25 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 1HR1 2HR1 CONECT CR2 4 CR1 CR3 1HR2 2HR2 CONECT CL1 4 CO6 CL2 1HL1 2HL1 CONECT CL2 4 CL1 CL3 1HL2 2HL2 CONECT CR3 4 CR2 CR4 1HR3 2HR3 CONECT CR4 4 CR3 CR5 1HR4 2HR4 CONECT CR5 4 CR4 CR6 1HR5 2HR5 CONECT CR6 4 CR5 CR7 1HR6 2HR6 CONECT CR7 4 CR6 CR8 1HR7 2HR7 CONECT CR8 4 CR7 CR9 1HR8 2HR8 CONECT CR9 4 CR8 CR10 1HR9 2HR9 CONECT CR10 4 CR9 CR11 HC' HF CONECT CR11 4CR10 CR12 HG 1HG CONECT CR12 4CR11 CR13 HH 1HH CONECT CR13 4CR12 CR14 HI HJ CONECT CR14 4CR13 CR15 HK HL CONECT CR15 4CR14 CR16 HM HN CONECT CR16 4CR15 HO HP HQ CONECT CL3 4 CL2 CL4 1HL3 2HL3 CONECT CL4 4 CL3 CL5 1HL4 2HL4 CONECT CL5 4 CL4 CL6 1HL5 2HL5 CONECT CL6 4 CL5 CL7 1HL6 2HL6 CONECT CL7 4 CL6 CL8 1HL7 2HL7 CONECT CL8 4 CL7 CL9 1HL8 2HL8 CONECT CL9 4 CL8 CL10 1HL9 2HL9 CONECT CL10 4 CL9 CL11 HR HS CONECT CL11 4CL10 CL12 HT HU CONECT CL12 4CL11 CL13 HV HW CONECT CL13 4CL12 CL14 HX1 HX2 CONECT CL14 4CL13 CL15 HY1 HY2 CONECT CL15 4CL14 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 HI1 1 CI1 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1HR1 1 CR1 CONECT 2HR1 1 CR1 CONECT 1HL1 1 CL1 CONECT 2HL1 1 CL1 CONECT 1HR2 1 CR2 CONECT 2HR2 1 CR2 CONECT 1HR3 1 CR3 CONECT 2HR3 1 CR3 CONECT 1HL2 1 CL2 CONECT 2HL2 1 CL2 CONECT 1HL3 1 CL3 CONECT 2HL3 1 CL3 CONECT 1HR4 1 CR4 CONECT 2HR4 1 CR4 CONECT 1HR5 1 CR5 CONECT 2HR5 1 CR5 CONECT 1HR6 1 CR6 CONECT 2HR6 1 CR6 CONECT 1HR7 1 CR7 CONECT 2HR7 1 CR7 CONECT 1HR8 1 CR8 CONECT 2HR8 1 CR8 CONECT 1HR9 1 CR9 CONECT 2HR9 1 CR9 CONECT HC' 1CR10 CONECT 1HL4 1 CL4 CONECT 2HL4 1 CL4 CONECT 1HL5 1 CL5 CONECT 2HL5 1 CL5 CONECT 1HL6 1 CL6 CONECT 2HL6 1 CL6 CONECT 1HL7 1 CL7 CONECT 2HL7 1 CL7 CONECT 1HL8 1 CL8 CONECT 2HL8 1 CL8 CONECT 1HL9 1 CL9 CONECT 2HL9 1 CL9 CONECT HI2 1 CI2 CONECT HI6 1 CI6 CONECT HI3 1 CI3 CONECT HA 1 OI2 CONECT HI4 1 CI4 CONECT HB 1 OI3 CONECT HI5 1 CI5 CONECT HC 1 OI4 CONECT HD 1 OI5 CONECT HE 1 OI6 CONECT H11 1 O11 CONECT HF 1CR10 CONECT HG 1CR11 CONECT HH 1CR12 CONECT HI 1CR13 CONECT HJ 1CR13 CONECT HK 1CR14 CONECT HL 1CR14 CONECT HM 1CR15 CONECT HN 1CR15 CONECT HO 1CR16 CONECT HP 1CR16 CONECT HQ 1CR16 CONECT HR 1CL10 CONECT HS 1CL10 CONECT HT 1CL11 CONECT HU 1CL11 CONECT HV 1CL12 CONECT HW 1CL12 CONECT HX1 1CL13 CONECT HX2 1CL13 CONECT HY1 1CL14 CONECT HY2 1CL14 CONECT HZ1 1CL15 CONECT HZ2 1CL15 CONECT HZ3 1CL15 CONECT 1HG 1CR11 CONECT 1HH 1CR12 END HET PII 137 HETNAM PII 2-[(HYDROXY{[(2R,3R,5S,6R)-2,3,4,5,6- HETNAM 2 PII PENTAHYDROXYCYCLOHEXYL]OXY}PHOSPHORYL)OXY]-1- HETNAM 3 PII [(PALMITOYLOXY)METHYL]ETHYL HEPTADECANOATE FORMUL PII C42 H81 O13 P1 RESIDUE PIL 43 CONECT CL25 1 C24 CONECT C24 3CL25 C23 C18 CONECT C23 3 C24 N22 H23 CONECT N22 2 C23 C21 CONECT C21 3 N22 C19 H21 CONECT C19 3 C21 C18 CL20 CONECT CL20 1 C19 CONECT C18 3 C24 C19 N16 CONECT N16 3 C18 C15 H16 CONECT C15 3 N16 C14 O17 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 1H11 2H11 3H11 CONECT C2 3 C9 C1 O3 CONECT C1 3 C14 C2 H1 CONECT O3 2 C2 C4 CONECT C4 4 O3 C8 C5 H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C4 C7 1H8 2H8 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H1 1 C1 CONECT H4 1 C4 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H16 1 N16 CONECT H21 1 C21 CONECT H23 1 C23 END HET PIL 43 HETSYN PIL PICLAMILAST HETNAM PIL 3-(CYCLOPENTYLOXY)-N-(3,5-DICHLOROPYRIDIN-4-YL)-4- HETNAM 2 PIL METHOXYBENZAMIDE FORMUL PIL C18 H18 N2 O3 CL2 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 1H1 2H1 CONECT C2 4 C1 N1 1H2 2H2 CONECT N1 3 C2 C3 C4 CONECT C3 4 N1 C4' 1H3 2H3 CONECT C4 4 N1 C3' 1H4 2H4 CONECT C1' 4 C2' S1' 1H1' 2H1' CONECT C2' 4 C1' N1' 1H2' 2H2' CONECT N1' 3 C2' C3' C4' CONECT C3' 4 C4 N1' 1H3' 2H3' CONECT C4' 4 C3 N1' 1H4' 2H4' 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H4' 1 C4' CONECT 2H4' 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 O1 C2 C6 H1 CONECT C2 4 C1 O2 C3 H2 CONECT C3 4 C2 O3 C4 H3 CONECT C4 4 C3 O4 C5 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 2HP1 CONECT O13 2 P1 C1C CONECT P4 4 O4 O41 O42 O43 CONECT O41 1 P4 CONECT O42 2 P4 2HP4 CONECT O43 2 P4 3HP4 CONECT P5 4 O5 O53 O52 O51 CONECT O53 2 P5 3HP5 CONECT O52 2 P5 2HP5 CONECT O51 1 P5 CONECT C1C 4 O13 C2C 1HC1 2HC1 CONECT C2C 4 C1C O2C C3C HC2 CONECT C3C 4 C2C O3C 1HC3 2HC3 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 1H2A 2H2A CONECT C3A 4 C2A C4A 1H3A 2H3A CONECT C4A 4 C3A C5A 1H4A 2H4A CONECT C5A 4 C4A C6A 1H5A 2H5A CONECT C6A 4 C5A C7A 1H6A 2H6A CONECT C7A 4 C6A C8A 1H7A 2H7A CONECT C8A 4 C7A 1H8A 2H8A 3H8A CONECT C1B 3 O3C O1B C2B CONECT O1B 1 C1B CONECT C2B 4 C1B C3B 1H2B 2H2B CONECT C3B 4 C2B C4B 1H3B 2H3B CONECT C4B 4 C3B C5B 1H4B 2H4B CONECT C5B 4 C4B C6B 1H5B 2H5B CONECT C6B 4 C5B C7B 1H6B 2H6B CONECT C7B 4 C6B C8B 1H7B 2H7B CONECT C8B 4 C7B 1H8B 2H8B 3H8B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO6 1 O6 CONECT 1HC1 1 C1C CONECT 2HC1 1 C1C CONECT HC2 1 C2C CONECT 1HC3 1 C3C CONECT 2HC3 1 C3C CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 1H3A 1 C3A CONECT 2H3A 1 C3A CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 1H6A 1 C6A CONECT 2H6A 1 C6A CONECT 1H7A 1 C7A CONECT 2H7A 1 C7A CONECT 1H8A 1 C8A CONECT 2H8A 1 C8A CONECT 3H8A 1 C8A CONECT 1H2B 1 C2B CONECT 2H2B 1 C2B CONECT 1H3B 1 C3B CONECT 2H3B 1 C3B CONECT 1H4B 1 C4B CONECT 2H4B 1 C4B CONECT 1H5B 1 C5B CONECT 2H5B 1 C5B CONECT 1H6B 1 C6B CONECT 2H6B 1 C6B CONECT 1H7B 1 C7B CONECT 2H7B 1 C7B CONECT 1H8B 1 C8B CONECT 2H8B 1 C8B CONECT 3H8B 1 C8B CONECT 2HP1 1 O12 CONECT 2HP4 1 O42 CONECT 3HP4 1 O43 CONECT 2HP5 1 O52 CONECT 3HP5 1 O53 END HET PIO 96 HETSYN PIO L-ALPHA-PHOSPHATIDYL-D-MYO-INOSITOL 4,5-DIPHOSPHATE, HETSYN 2 PIO DIOCTANOYL; L-ALPHA-PHOSPHATIDYLINOSITOL 4,5- HETSYN 3 PIO DIPHOSPHATE SODIUM SALT; PIP2; 1,2-DIACYL-SN-GLYCERO- HETSYN 4 PIO 3-PHOSPHO-(1-D-MYO-INOSITOL4,5-BISPHOSPHATE); HETSYN 5 PIO TRIPHOSPHOINOSITIDE HETNAM PIO L-ALPHA-D-MYOPHOSPHATIDYLINOSITOL 4,5-BISPHOSPHATE, HETNAM 2 PIO D(+)SN1,2DI-O-OCTANOYLGLYCERYL FORMUL PIO C25 H49 O19 P3 RESIDUE PIP 17 CONECT N1 3 C2 C6 HN1 CONECT C2 4 N1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 N1 C5 1H6 2H6 CONECT HN1 1 N1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 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 1HM 2HM 3HM 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 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 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 C6 N5 CONECT N5 3 C5 1HN5 2HN5 CONECT C6 3 C1 C5 H6 CONECT C1' 4 C2 C2' N4' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT O2' 2 C2' 'HO2 CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' 'HO3 CONECT C4' 4 C3' C5' N4' H4' CONECT N4' 3 C1' C4' 'HN4 CONECT C5' 4 C4' O5' 1H5' 2H5' CONECT O5' 2 C5' 'HO5 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1HN5 1 N5 CONECT 2HN5 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 1H5' 1 C5' CONECT 2H5' 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 RESIDUE PIU 42 CONECT S1 4 N1 O1 O2 C5 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 1HN1 2HN1 CONECT C1 3 C6 H1 C2 CONECT C3 3 C2 H3 C4 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 1H15 2H15 C16 CONECT C16 4 C15 1H16 2H16 N2 CONECT N2 3 C16 C10 C11 CONECT C7 3 C8 H7 C11 CONECT C9 3 C10 H9 C8 CONECT C10 3 N2 C9 C14 CONECT C11 3 N2 C7 C13 CONECT C8 3 C7 C9 C12 CONECT C12 4 C8 1H12 2H12 3H12 CONECT C13 4 C11 1H13 2H13 3H13 CONECT C14 4 C10 1H14 2H14 3H14 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H9 1 C9 CONECT H7 1 C7 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 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- HETNAM 2 PIU TRIMETHYLPYRIDINIUM FORMUL PIU C16 H21 N2 O2 S1 1+ RESIDUE PIV 17 CONECT CT 4 C1 C2 C3 C CONECT C1 4 CT 1H1 2H1 3H1 CONECT C2 4 CT 1H2 2H2 3H2 CONECT C3 4 CT 1H3 2H3 3H3 CONECT C 3 CT O1 O2 CONECT O1 1 C CONECT O2 2 C HO2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 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 2H2 1H2 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 2H9 1H9 CONECT C10 4 N1 C11 C13 H10 CONECT C11 4 C10 C12 2H11 1H11 CONECT C12 4 C9 C11 2H12 1H12 CONECT C13 3 C10 O3 N2 CONECT O3 1 C13 CONECT N2 3 C13 C15 H2 CONECT C14 4 C17 C19 2H14 1H14 CONECT C15 4 N2 C16 C18 H15 CONECT C16 4 C15 C17 2H16 1H16 CONECT C17 4 C14 C16 2H17 1H17 CONECT C18 3 C15 O4 N4 CONECT O4 1 C18 CONECT C19 4 C14 N3 2H19 1H19 CONECT N3 4 C19 3H3 2H3 1H3 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 1H4N CONECT C25 4 N4 C26 P1 H25 CONECT C26 4 C25 C27 2H26 1H26 CONECT C27 3 C22 C26 C30 CONECT C28 4 N20 C21 C29 H28 CONECT C29 4 C28 3H29 2H29 1H29 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 3H32 2H32 1H32 CONECT O8 2 C32 C37 CONECT N5 3 C21 C33 C34 CONECT C33 4 N5 C36 2H33 1H33 CONECT C34 4 N5 C35 C37 H34 CONECT C35 4 C34 C36 2H35 1H35 CONECT C36 4 C33 C35 2H36 1H36 CONECT C37 3 O8 C34 O9 CONECT O9 1 C37 CONECT 2H2 1 C2 CONECT 1H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5O 1 O5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 2H9 1 C9 CONECT 1H9 1 C9 CONECT H10 1 C10 CONECT 2H11 1 C11 CONECT 1H11 1 C11 CONECT 2H12 1 C12 CONECT 1H12 1 C12 CONECT H2 1 N2 CONECT 2H14 1 C14 CONECT 1H14 1 C14 CONECT H15 1 C15 CONECT 2H16 1 C16 CONECT 1H16 1 C16 CONECT 2H17 1 C17 CONECT 1H17 1 C17 CONECT 2H19 1 C19 CONECT 1H19 1 C19 CONECT 3H3 1 N3 CONECT 2H3 1 N3 CONECT 1H3 1 N3 CONECT H20 1 N20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT 1H4N 1 N4 CONECT H25 1 C25 CONECT 2H26 1 C26 CONECT 1H26 1 C26 CONECT H28 1 C28 CONECT 3H29 1 C29 CONECT 2H29 1 C29 CONECT 1H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT 3H32 1 C32 CONECT 2H32 1 C32 CONECT 1H32 1 C32 CONECT 2H33 1 C33 CONECT 1H33 1 C33 CONECT H34 1 C34 CONECT 2H35 1 C35 CONECT 1H35 1 C35 CONECT 2H36 1 C36 CONECT 1H36 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 PL1 148 CONECT C1 3 NA O1 C2 CONECT C10 3 NG C9 C12 CONECT C12 3 C10 O12 NH CONECT C13 4 NH H13 C14 C30 CONECT C14 4 C13 H14 OH1 C27 CONECT C2 4 C1 H2 NB C3 CONECT C27 3 C14 NJ C28 CONECT C28 3 C27 H28 NI CONECT C29 3 NJ H29 NI CONECT C3 4 C2 H3E H3X NC CONECT C30 3 C13 O30 NK CONECT C31 4 NK H31 CB C33 CONECT C33 4 C31 H33 OH2 C34 CONECT C34 4 C33 H34 CC C36 CONECT C36 3 C34 O36 NL CONECT C37 4 NL H37 C38 C40 CONECT C38 4 C37 H38 OH3 CD CONECT C4 3 ND O4 C5 CONECT C40 3 C37 O40 NM CONECT C41 4 NM H1E H1X C42 CONECT C42 4 C41 H2E H2X C43 CONECT C43 3 C42 S43 NN CONECT C44 3 S43 H44 C45 CONECT C45 3 C44 NN C46 CONECT C46 3 C45 S46 NO CONECT C47 3 S46 H47 C48 CONECT C48 3 C47 NO C49 CONECT C49 3 C48 O49 NP CONECT C5 4 C4 H5E H5X C6 CONECT C51 4 NP H6E H6X C52 CONECT C52 4 C51 H7E H7X C53 CONECT C53 4 C52 H8E H8X NQ CONECT C54 4 NQ CE H54 C56 CONECT C56 3 C54 C57 C61 CONECT C57 3 C56 H57 C58 CONECT C58 3 C57 H58 C59 CONECT C59 3 C58 H59 C60 CONECT C6 4 C5 NC H6 C7 CONECT C60 3 C59 H60 C61 CONECT C61 3 C56 C60 H61 CONECT C7 3 C6 NE NG CONECT C8 3 NE C9 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 H1E 1 C41 CONECT H1X 1 C41 CONECT H2 1 C2 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H2E 1 C42 CONECT H2P 1 O2P CONECT H2X 1 C42 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H3E 1 C3 CONECT H3X 1 C3 CONECT H44 1 C44 CONECT H47 1 C47 CONECT H54 1 C54 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H5E 1 C5 CONECT H5X 1 C5 CONECT H6 1 C6 CONECT H60 1 C60 CONECT H61 1 C61 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 HA1 1 NA CONECT HA2 1 NA CONECT HAA 1 CA CONECT HAB 1 CA CONECT HAC 1 CA CONECT HB1 1 NB CONECT HB2 1 NB 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 HD1 1 ND CONECT HD2 1 ND 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 HF1 1 NF CONECT HF2 1 NF CONECT HNC 1 NC 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 HO1 1 OH1 CONECT HO2 1 OH2 CONECT HO3 1 OH3 END HET PL1 148 HETNAM PL1 COBALT (III)-DEGLYCOPEPLEOMYCIN FORMUL PL1 C48 H68 N17 O12 CO1 S2 1+ 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 1HC7 2HC7 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C8 C10 C11 CONECT C10 4 C9 1H10 2H10 3H10 CONECT C11 4 C9 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 4 C14 1H15 2H15 3H15 CONECT C16 4 C14 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C21 CONECT C20 4 C19 1H20 2H20 3H20 CONECT C21 4 C19 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C26 CONECT C25 4 C24 1H25 2H25 3H25 CONECT C26 4 C24 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 4 C29 1H30 2H30 3H30 CONECT C31 4 C29 C32 1H31 2H31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 C36 CONECT C35 4 C34 1H35 2H35 3H35 CONECT C36 4 C34 C37 1H36 2H36 CONECT C37 4 C36 C38 1H37 2H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 C41 CONECT C40 4 C39 1H40 2H40 3H40 CONECT C41 4 C39 C42 1H41 2H41 CONECT C42 4 C41 C43 1H42 2H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 C46 CONECT C45 4 C44 1H45 2H45 3H45 CONECT C46 4 C44 C47 1H46 2H46 CONECT C47 4 C46 C48 1H47 2H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C50 C51 CONECT C50 4 C49 1H50 2H50 3H50 CONECT C51 4 C49 1H51 2H51 3H51 CONECT C52 4 C5 1H52 2H52 3H52 CONECT C53 4 C6 1H53 2H53 3H53 CONECT O1 1 C4 CONECT O2 1 C1 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT 3H52 1 C52 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 3H53 1 C53 CONECT HC2 1 C2 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT HC8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H28 1 C28 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H33 1 C33 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT H38 1 C38 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT H43 1 C43 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 1 C45 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT H48 1 C48 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT 3H50 1 C50 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 3H51 1 C51 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, HETNAM 2 PL9 6,10,14,18,22,26,30,34-HEXATRIACONTANONAENYL-2,5- HETNAM 3 PL9 CYCLOHEXADIENE-1,4-DIONE-2,3-DIMETHYL-5-SOLANESYL-1,4- HETNAM 4 PL9 BENZOQUINONE FORMUL PL9 C53 H80 O2 RESIDUE PLA 44 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 1H2A 2H2A 3H2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N 1H4A 2H4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P 1H5A 2H5A CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT N 3 C4A CA HN CONECT CA 4 N CB1 C CB2 CONECT CB1 4 CA CG 1HB1 2HB1 CONECT CB2 4 CA 1HB2 2HB2 3HB2 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 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT HO3 1 O3 CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT H6 1 C6 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT HN 1 N CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 3HB2 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- HETNAM 2 PLA YLMETHYL)-AMINO]-2-METHYL-SUCCINIC ACID FORMUL PLA C13 H19 N2 O9 P1 RESIDUE PLB 38 CONECT CL20 1 C16 CONECT C16 3CL20 C17 C15 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 CL19 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 N10 O12 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 N23 N27 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 HO8 1 O8 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H10 1 N10 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 END HET PLB 38 HETSYN PLB 5-(2-PYRIMIDINYLOXY)-2-BENZOYLAMINOBENZOIC ACID HETNAM PLB 2-[(2,4-DICHLOROBENZOYL)AMINO]-5-(PYRIMIDIN-2-YLOXY) HETNAM 2 PLB BENZOIC ACID FORMUL PLB C18 H11 N3 O4 CL2 RESIDUE PLC 107 CONECT C1 4 C2 O3P 1H1 2H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 1H3 2H3 CONECT C4 4 C5 O4P 1H4 2H4 CONECT C5 4 C4 N 1H5 2H5 CONECT C6 4 N 1H6 2H6 3H6 CONECT C7 4 N 1H7 2H7 3H7 CONECT C8 4 N 1H8 2H8 3H8 CONECT C' 3 C1' O' O2 CONECT C1' 4 C' C2' 1H1' 2H1' CONECT C2' 4 C1' C3' 1H2' 2H2' CONECT C3' 4 C2' C4' 1H3' 2H3' CONECT C4' 4 C3' C5' 1H4' 2H4' CONECT C5' 4 C4' C6' 1H5' 2H5' CONECT C6' 4 C5' C7' 1H6' 2H6' CONECT C7' 4 C6' C8' 1H7' 2H7' CONECT C8' 4 C7' C9' 1H8' 2H8' CONECT C9' 4 C8' 'C10 1H9' 2H9' CONECT 'C10 4 C9' 'C11 1HT' 2HT' CONECT 'C11 4'C10 1HE' 2HE' 3HE' CONECT C" 3 C1" O" O3 CONECT C1" 4 C" C2" 1H1" 2H1" CONECT C2" 4 C1" C3" 1H2" 2H2" CONECT C3" 4 C2" C4" 1H3" 2H3" CONECT C4" 4 C3" C5" 1H4" 2H4" CONECT C5" 4 C4" C6" 1H5" 2H5" CONECT C6" 4 C5" C7" 1H6" 2H6" CONECT C7" 4 C6" C8" 1H7" 2H7" CONECT C8" 4 C7" C9" 1H8" 2H8" CONECT C9" 4 C8" "C10 1H9" 2H9" CONECT "C10 4 C9" "C11 1HT" 2HT" CONECT "C11 4"C10 1HE" 2HE" 3HE" CONECT O' 1 C' CONECT O" 1 C" CONECT O2 2 C2 C' CONECT O3 2 C3 C" CONECT O1P 1 P CONECT O2P 2 P 2HOP 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H4' 1 C4' CONECT 2H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT 1H8' 1 C8' CONECT 2H8' 1 C8' CONECT 1H9' 1 C9' CONECT 2H9' 1 C9' CONECT 1HT' 1'C10 CONECT 2HT' 1'C10 CONECT 1HE' 1'C11 CONECT 2HE' 1'C11 CONECT 3HE' 1'C11 CONECT 1H1" 1 C1" CONECT 2H1" 1 C1" CONECT 1H2" 1 C2" CONECT 2H2" 1 C2" CONECT 1H3" 1 C3" CONECT 2H3" 1 C3" CONECT 1H4" 1 C4" CONECT 2H4" 1 C4" CONECT 1H5" 1 C5" CONECT 2H5" 1 C5" CONECT 1H6" 1 C6" CONECT 2H6" 1 C6" CONECT 1H7" 1 C7" CONECT 2H7" 1 C7" CONECT 1H8" 1 C8" CONECT 2H8" 1 C8" CONECT 1H9" 1 C9" CONECT 2H9" 1 C9" CONECT 1HT" 1"C10 CONECT 2HT" 1"C10 CONECT 1HE" 1"C11 CONECT 2HE" 1"C11 CONECT 3HE" 1"C11 CONECT 2HOP 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 1H1 2H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 1H3 2H3 CONECT C4 4 C5 O4P 1H4 2H4 CONECT C5 4 C4 N 1H5 2H5 CONECT C6 4 N 1H6 2H6 3H6 CONECT C7 4 N 1H7 2H7 3H7 CONECT C8 4 N 1H8 2H8 3H8 CONECT C' 3 C1' O' O2 CONECT C1' 4 C' C2' 1H1' 2H1' CONECT C2' 4 C1' C3' 1H2' 2H2' CONECT C3' 4 C2' C4' 1H3' 2H3' CONECT C4' 4 C3' C5' 1H4' 2H4' CONECT C5' 4 C4' C6' 1H5' 2H5' CONECT C6' 4 C5' C7' 1H6' 2H6' CONECT C7' 4 C6' C8' 1H7' 2H7' CONECT C8' 4 C7' C9' 1H8' 2H8' CONECT C9' 4 C8' 'C10 1H9' 2H9' CONECT 'C10 4 C9' 'C11 1HT' 2HT' CONECT 'C11 4'C10 1HE' 2HE' 'C12 CONECT C" 3 C1" O" O3 CONECT C1" 4 C" C2" 1H1" 2H1" CONECT C2" 4 C1" C3" 1H2" 2H2" CONECT C3" 4 C2" C4" 1H3" 2H3" CONECT C4" 4 C3" C5" 1H4" 2H4" CONECT C5" 4 C4" C6" 1H5" 2H5" CONECT C6" 4 C5" C7" 1H6" 2H6" CONECT C7" 4 C6" C8" 1H7" 2H7" CONECT C8" 4 C7" C9" 1H8" 2H8" CONECT C9" 4 C8" "C10 1H9" 2H9" CONECT "C10 4 C9" "C11 1HT" 2HT" CONECT "C11 4"C10 1HE" 2HE" "C12 CONECT O' 1 C' CONECT O" 1 C" CONECT O2 2 C2 C' CONECT O3 2 C3 C" CONECT O1P 1 P CONECT O2P 2 P 2HOP 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 'C12 4'C11 'C13 1HA' 2HA' CONECT 'C13 4'C12 'C14 1HB' 2HB' CONECT 'C14 4'C13 'C15 1HC' 2HC' CONECT 'C15 4'C14 'C16 1HD' 2HD' CONECT 'C16 4'C15 'C17 1HF' 2HF' CONECT 'C17 4'C16 'C18 1HG' 2HG' CONECT 'C18 4'C17 'C19 1HH' 2HH' CONECT 'C19 4'C18 'C20 1HI' 2HI' CONECT 'C20 4'C19 1HJ' 2HJ' 3HJ' CONECT "C12 4"C11 "C13 1HA" 2HA" CONECT "C13 4"C12 "C14 1HB" 2HB" CONECT "C14 4"C13 "C15 1HC" 2HC" CONECT "C15 4"C14 "C16 1HD" 2HD" CONECT "C16 4"C15 "C17 1HF" 2HF" CONECT "C17 4"C16 "C18 1HG" 2HG" CONECT "C18 4"C17 "C19 1HH" 2HH" CONECT "C19 4"C18 "C20 1HI" 2HI" CONECT "C20 4"C19 1HJ" 2HJ" 3HJ" CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H4' 1 C4' CONECT 2H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT 1H8' 1 C8' CONECT 2H8' 1 C8' CONECT 1H9' 1 C9' CONECT 2H9' 1 C9' CONECT 1HT' 1'C10 CONECT 2HT' 1'C10 CONECT 1HE' 1'C11 CONECT 2HE' 1'C11 CONECT 1H1" 1 C1" CONECT 2H1" 1 C1" CONECT 1H2" 1 C2" CONECT 2H2" 1 C2" CONECT 1H3" 1 C3" CONECT 2H3" 1 C3" CONECT 1H4" 1 C4" CONECT 2H4" 1 C4" CONECT 1H5" 1 C5" CONECT 2H5" 1 C5" CONECT 1H6" 1 C6" CONECT 2H6" 1 C6" CONECT 1H7" 1 C7" CONECT 2H7" 1 C7" CONECT 1H8" 1 C8" CONECT 2H8" 1 C8" CONECT 1H9" 1 C9" CONECT 2H9" 1 C9" CONECT 1HT" 1"C10 CONECT 2HT" 1"C10 CONECT 1HE" 1"C11 CONECT 2HE" 1"C11 CONECT 2HOP 1 O2P CONECT 1HA' 1'C12 CONECT 2HA' 1'C12 CONECT 1HB' 1'C13 CONECT 2HB' 1'C13 CONECT 1HC' 1'C14 CONECT 2HC' 1'C14 CONECT 1HD' 1'C15 CONECT 2HD' 1'C15 CONECT 1HF' 1'C16 CONECT 2HF' 1'C16 CONECT 1HG' 1'C17 CONECT 2HG' 1'C17 CONECT 1HH' 1'C18 CONECT 2HH' 1'C18 CONECT 1HI' 1'C19 CONECT 2HI' 1'C19 CONECT 1HJ' 1'C20 CONECT 2HJ' 1'C20 CONECT 3HJ' 1'C20 CONECT 1HA" 1"C12 CONECT 2HA" 1"C12 CONECT 1HB" 1"C13 CONECT 2HB" 1"C13 CONECT 1HC" 1"C14 CONECT 2HC" 1"C14 CONECT 1HD" 1"C15 CONECT 2HD" 1"C15 CONECT 1HF" 1"C16 CONECT 2HF" 1"C16 CONECT 1HG" 1"C17 CONECT 2HG" 1"C17 CONECT 1HH" 1"C18 CONECT 2HH" 1"C18 CONECT 1HI" 1"C19 CONECT 2HI" 1"C19 CONECT 1HJ" 1"C20 CONECT 2HJ" 1"C20 CONECT 3HJ" 1"C20 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 1HB 2HB CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG 1HD1 2HD1 3HD1 CONECT CD2 4 CG 1HD2 2HD2 3HD2 CONECT N 3 CA 1HN 2HN CONECT P 4 CA O1 O2 HP CONECT O1 1 P CONECT O2 2 P HO2 CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 CG CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 1 CD2 CONECT 1HN 1 N CONECT 2HN 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 1H2A 2H2A 3H2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N 1H4A 2H4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 OP4 1H5A 2H5A CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P 2HOP CONECT OP3 2 P 3HOP 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 HXT 1 OXT CONECT HA2 1 CA CONECT HA1 1 CA CONECT H 1 N CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT HO3 1 O3 CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT H6 1 C6 CONECT 2HOP 1 OP2 CONECT 3HOP 1 OP3 END HET PLG 35 HETSYN PLG N-PYRIDOXYL-GLYCINE-5-MONOPHOSPHATE HETNAM PLG N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL- HETNAM 2 PLG PYRIDIN-4-YL-METHANE] FORMUL PLG C10 H15 N2 O7 P1 RESIDUE PLH 52 CONECT C1 3 C2 N1 O2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 C8 H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 C7 H5 CONECT C6 4 C5 1H6 2H6 3H6 CONECT C7 4 C5 1H7 2H7 3H7 CONECT C8 3 C3 N2 O3 CONECT C9 4 C10 C12 N2 H9 CONECT C10 3 C9 N3 O4 CONECT C11 4 N3 1H11 2H11 3H11 CONECT C12 4 C9 C13 1H12 2H12 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 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 C2 O1 O2 CONECT O1 2 C1 H CONECT O2 1 C1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 CA 1H9 2H9 CONECT CA 4 C9 CB 1HA 2HA CONECT CB 4 CA CC 1HB 2HB CONECT CC 4 CB CD 1HC 2HC CONECT CD 4 CC CE 1HD 2HD CONECT CE 4 CD CF 1HE 2HE CONECT CF 4 CE CG 1HF 2HF CONECT CG 4 CF 1HG 2HG 3HG CONECT H 1 O1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HC 1 CC CONECT 2HC 1 CC CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 1HF 1 CF CONECT 2HF 1 CF CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 3HG 1 CG END HET PLM 50 HETNAM PLM PALMITIC ACID FORMUL PLM C16 H32 O2 RESIDUE PLO 55 CONECT C1 4 C10 1H1 2H1 C2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 O3 H3 C4 CONECT O3 2 C3 HO3 CONECT C4 4 C3 1H4 2H4 C5 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 H6 C7 CONECT C7 4 C6 1H7 2H7 C8 CONECT C8 4 C7 H8 C9 C14 CONECT C9 4 C8 H9 C11 C10 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 1H11 2H11 C12 CONECT C12 4 C11 1H12 2H12 C13 CONECT C13 4 C12 C18 C17 C14 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C13 C16 H17 C20 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C19 4 C10 1H19 2H19 3H19 CONECT C20 3 C17 O20 C21 CONECT C21 4 C20 1H21 2H21 3H21 CONECT O20 1 C20 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H17 1 C17 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H14 1 C14 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 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 1H2A 2H2A 3H2A 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 1H5A 2H5A CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT HO3 1 O3 CONECT H4A 1 C4A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT H6 1 C6 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P END HET PLP 26 HETSYN PLP VITAMIN B6 COMPLEX HETNAM PLP PYRIDOXAL-5'-PHOSPHATE FORMUL PLP C8 H10 N1 O6 P1 RESIDUE PLR 27 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C2A CONECT C2A 4 C2 1H2A 2H2A 3H2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 C4A CONECT C4A 4 C4 1H4A 2H4A 3H4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 1H5A 2H5A O4P 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 H6 1 C6 CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 3H4A 1 C4A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A END HET PLR 27 HETSYN PLR 4'-DEOXYPYRIDOXINE PHOSPHATE HETNAM PLR (5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN HETNAM 2 PLR PHOSPHATE 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 1HB 2HB 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 1H2A 2H2A 3H2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 N C4 1H4A 2H4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P 1H5A 2H5A CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HOG 1 OG CONECT HXT 1 OXT CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT HO3 1 O3 CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT H6 1 C6 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P END HET PLS 39 HETSYN PLS PYRIDOXYL-SERINE-5-MONOPHOSPHATE HETNAM PLS [3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4- HETNAM 2 PLS YLMETHYL]-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 1H2A 2H2A 3H2A 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 1H5A 2H5A CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP 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 1HB 2HB 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 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT HO3 1 O3 CONECT H4A 1 C4A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT H6 1 C6 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT HXT 1 OXT CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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- HETNAM 2 PLT YLMETHYL]-L-TRYPTOPHANE FORMUL PLT C19 H20 N3 O7 P1 RESIDUE PLU 24 CONECT CA 4 CB N P HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG 1HD1 2HD1 3HD1 CONECT CD2 4 CG 1HD2 2HD2 3HD2 CONECT N 3 CA 1HN 2HN 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 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 CG CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 1 CD2 CONECT 1HN 1 N CONECT 2HN 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 1HB 2HB 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 C3 C2A CONECT C2A 4 C2 1H2A 2H2A 3H2A CONECT C3 3 C2 C4 O3 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 N C4 1H4A 2H4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P 1H5A 2H5A 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 1H7 2H7 3H7 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HA 1 CA CONECT HN 1 N CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT HO3 1 O3 CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT H6 1 C6 CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT H1P 1 O1P CONECT H2P 1 O2P CONECT HO 1 O 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 1H23 2H23 3H23 CONECT C22 4 C23 C21 1H22 2H22 CONECT C21 4 C22 C20 1H21 2H21 CONECT C20 4 C21 C19 1H20 2H20 CONECT C19 4 C20 C18 1H19 2H19 CONECT C18 4 C19 C17 1H18 2H18 CONECT C17 4 C18 C16 1H17 2H17 CONECT C16 4 C17 C15 1H16 2H16 CONECT C15 4 C16 C14 1H15 2H15 CONECT C14 4 C15 C13 1H14 2H14 CONECT C13 4 C14 C12 1H13 2H13 CONECT C12 4 C13 C11 1H12 2H12 CONECT C11 4 C12 C10 1H11 2H11 CONECT C10 4 C11 C9 1H10 2H10 CONECT C9 4 C10 C8 1H9 2H9 CONECT C8 4 C9 C7 1H8 2H8 CONECT C7 4 C8 C6 1H7 2H7 CONECT C6 4 C7 O7 O6 H6 CONECT O7 2 C6 HO7 CONECT O6 2 C6 C4 CONECT C4 4 O6 C5 C3 H4 CONECT C3 4 C4 O4 1H3 2H3 CONECT O4 2 C3 P1 CONECT P1 5 O4 O3 O2 O1 HP1 CONECT O1 2 P1 C2 CONECT C2 4 O1 C1 1H2 2H2 CONECT C1 4 C2 N1 1H1 2H1 CONECT N1 4 C1 C1C C1B C1A CONECT C1C 4 N1 1H1C 2H1C 3H1C CONECT C1B 4 N1 1H1B 2H1B 3H1B CONECT C1A 4 N1 1H1A 2H1A 3H1A CONECT O2 2 P1 HO2 CONECT C5 4 C4 O8 1H5 2H5 CONECT O8 2 C5 C24 CONECT C24 4 O8 O9 C25 H24 CONECT O9 2 C24 HO9 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 4 C29 C31 1H30 2H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C33 C35 1H34 2H34 CONECT C35 4 C34 C36 1H35 2H35 CONECT C36 4 C35 C37 1H36 2H36 CONECT C37 4 C36 C38 1H37 2H37 CONECT C38 4 C37 C39 1H38 2H38 CONECT C39 4 C38 1H39 2H39 3H39 CONECT O3 2 P1 HO3 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H24 1 C24 CONECT HO9 1 O9 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT HP1 1 P1 CONECT HO3 1 O3 CONECT HO2 1 O2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H1C 1 C1C CONECT 2H1C 1 C1C CONECT 3H1C 1 C1C CONECT 1H1B 1 C1B CONECT 2H1B 1 C1B CONECT 3H1B 1 C1B CONECT 1H1A 1 C1A CONECT 2H1A 1 C1A CONECT 3H1A 1 C1A END HET PLX 143 HETNAM PLX (9R,11S)-9-({[(1S)-1-HYDROXYHEXADECYL]OXY}METHYL)-2,2- HETNAM 2 PLX DIMETHYL-5,7,10-TRIOXA-2LAMBDA~5~-AZA-6LAMBDA~5~- HETNAM 3 PLX PHOSPHAOCTACOSANE-6,6,11-TRIOL FORMUL PLX C42 H91 N1 O8 P1 RESIDUE PLY 48 CONECT C1 2 C2 O2 CONECT O2 1 C1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 CA 1H9 2H9 CONECT CA 4 C9 CB 1HA 2HA CONECT CB 4 CA CC 1HB 2HB CONECT CC 4 CB CD 1HC 2HC CONECT CD 4 CC CE 1HD 2HD CONECT CE 4 CD CF 1HE 2HE CONECT CF 4 CE CG 1HF 2HF CONECT CG 4 CF 1HG 2HG 3HG CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HC 1 CC CONECT 2HC 1 CC CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 1HF 1 CF CONECT 2HF 1 CF CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 3HG 1 CG END HET PLY 48 HETNAM PLY PALMITOYL FORMUL PLY C16 H31 O1 RESIDUE PM1 41 CONECT C1 3 C2 C6 C23 CONECT C2 3 C1 N3 H2 CONECT N3 3 C2 C10 C4 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 N35 N12 CONECT N12 2 C4 C11 CONECT C13 3 C10 O34 C14 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 H15 C16 CONECT C16 3 C15 H16 C17 CONECT C17 3 C16 H17 C18 CONECT C18 3 C17 H18 C19 CONECT C19 3 C14 C18 H19 CONECT C23 3 C1 O33 C24 CONECT C24 3 C23 C29 C25 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 1H35 2H35 CONECT F36 1 C25 CONECT F39 1 C29 CONECT 1H35 1 N35 CONECT 2H35 1 N35 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET PM1 41 HETNAM PM1 [2-AMINO-6-(2,6-DIFLUORO-BENZOYL)-IMIDAZO[1,2-A] HETNAM 2 PM1 PYRIDIN-3-YL]-PHENYL-METHANONE FORMUL PM1 C21 H13 N3 O2 F2 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 1H7C 2H7C CONECT N8 3 C7 1H8N 2H8N CONECT C9 4 C10 C13 1H9C 2H9C CONECT C10 4 C9 N14 1H10 2H10 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 1H15 2H15 CONECT C16 4 C13 C15 1H16 2H16 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 1H22 2H22 CONECT C23 3 C20 N21 H23 CONECT C24 4 C22 C25 1H24 2H24 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 H13 1 C13 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 1H8N 1 N8 CONECT 2H8N 1 N8 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 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} HETNAM 2 PM2 PIPERIDIN-4-YL)PHENYL]METHANAMINE FORMUL PM2 C26 H29 N3 O1 RESIDUE PM3 31 CONECT N 3 CA 1HN 2HN CONECT CA 4 N C HA CB CONECT CB 4 CA 1HB 2HB CG CONECT CG 3 CB CD2 CD1 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG HD2 CE2 CONECT CE2 3 CD2 HE2 CZ CONECT CZ 3 CE1 CE2 CH4 CONECT CH4 4 CZ 1HH4 2HH4 P CONECT P 4 CH4 O2 O1 O3 CONECT O1 2 P HO1 CONECT O2 1 P CONECT O3 2 P HO3 CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT HO 1 O CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HE1 1 CE1 CONECT HD1 1 CD1 CONECT 1HH4 1 CH4 CONECT 2HH4 1 CH4 CONECT HO1 1 O1 CONECT HO3 1 O3 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 O27 O26 H24 CONECT O26 1 P24 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 1H28 2H28 CONECT C29 4 C28 C32 C30 C31 CONECT C30 4 C29 1H30 2H30 3H30 CONECT C31 4 C29 1H31 2H31 3H31 CONECT C32 4 C29 C34 O33 H32 CONECT O33 2 C32 H33 CONECT C34 3 C32 N36 O35 CONECT O35 1 C34 CONECT N36 3 C34 C37 H36 CONECT C37 4 N36 C38 1H37 2H37 CONECT C38 4 C37 C39 1H38 2H38 CONECT C39 3 C38 N41 O40 CONECT O40 1 C39 CONECT N41 3 C39 C42 H41 CONECT C42 4 N41 C43 1H42 2H42 CONECT C43 4 C42 S1 1H43 2H43 CONECT S1 2 C43 C1 CONECT C1 3 S1 C2 O1 CONECT O1 1 C1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 1H6 2H6 3H6 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT H41 1 N41 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT H36 1 N36 CONECT H32 1 C32 CONECT H33 1 O33 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H24 1 P24 CONECT H23 1 O23 END HET PM4 61 HETNAM PM4 S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}- HETNAM 2 PM4 3,3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) HETNAM 3 PM4 HEXANETHIOATE FORMUL PM4 C17 H33 N2 O7 P1 S1 RESIDUE PM5 64 CONECT O23 2 P24 H23 CONECT P24 4 O23 O27 O26 H24 CONECT O26 1 P24 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 1H28 2H28 CONECT C29 4 C28 C32 C30 C31 CONECT C30 4 C29 1H30 2H30 3H30 CONECT C31 4 C29 1H31 2H31 3H31 CONECT C32 4 C29 C34 O33 H32 CONECT O33 2 C32 H33 CONECT C34 3 C32 N36 O35 CONECT O35 1 C34 CONECT N36 3 C34 C37 H36 CONECT C37 4 N36 C38 1H37 2H37 CONECT C38 4 C37 C39 1H38 2H38 CONECT C39 3 C38 N41 O40 CONECT O40 1 C39 CONECT N41 3 C39 C42 H41 CONECT C42 4 N41 C43 1H42 2H42 CONECT C43 4 C42 S1 1H43 2H43 CONECT S1 2 C43 C1 CONECT C1 3 S1 C2 O1 CONECT O1 1 C1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 1H7 2H7 3H7 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT H41 1 N41 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT H36 1 N36 CONECT H32 1 C32 CONECT H33 1 O33 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H24 1 P24 CONECT H23 1 O23 END HET PM5 64 HETNAM PM5 S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}- HETNAM 2 PM5 3,3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) HETNAM 3 PM5 HEPTANETHIOATE FORMUL PM5 C18 H35 N2 O7 P1 S1 RESIDUE PM8 73 CONECT O23 2 P24 H23 CONECT P24 4 O23 O27 O26 H24 CONECT O26 1 P24 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 1H28 2H28 CONECT C29 4 C28 C32 C30 C31 CONECT C30 4 C29 1H30 2H30 3H30 CONECT C31 4 C29 1H31 2H31 3H31 CONECT C32 4 C29 C34 O33 H32 CONECT O33 2 C32 H33 CONECT C34 3 C32 N36 O35 CONECT O35 1 C34 CONECT N36 3 C34 C37 H36 CONECT C37 4 N36 C38 1H37 2H37 CONECT C38 4 C37 C39 1H38 2H38 CONECT C39 3 C38 N41 O40 CONECT O40 1 C39 CONECT N41 3 C39 C42 H41 CONECT C42 4 N41 C43 1H42 2H42 CONECT C43 4 C42 S1 1H43 2H43 CONECT S1 2 C43 C1 CONECT C1 3 S1 C2 O1 CONECT O1 1 C1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 1H10 2H10 3H10 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT H41 1 N41 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT H36 1 N36 CONECT H32 1 C32 CONECT H33 1 O33 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H24 1 P24 CONECT H23 1 O23 END HET PM8 73 HETNAM PM8 S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}- HETNAM 2 PM8 3,3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) HETNAM 3 PM8 DECANETHIOATE 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 O3 HG1 S1 RESIDUE PMC 22 CONECT C2 3 C3 N1 C CONECT C3 3 C2 CA C4 CONECT CA 4 C3 P1 1HCA 2HCA 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 OHC2 CONECT OHC2 1 OC2 CONECT HC6 1 C6 CONECT HC5 1 C5 CONECT HC4 1 C4 CONECT 1HCA 1 CA CONECT 2HCA 1 CA CONECT HO2 1 O2 CONECT HO3 1 O3 END HET PMC 22 HETNAM PMC 3-(PHOSPHONOMETHYL)PYRIDINE-2-CARBOXYLIC ACID FORMUL PMC C7 H8 N1 O5 P1 RESIDUE PMD 45 CONECT C2* 3 N1* N2* N3* CONECT C4* 3 C4 N3* N4* CONECT C4 3 C4* C8 N5* CONECT C6* 3 C7* C9* N5* CONECT C7* 3 C6* N8* 1H7* CONECT C8 3 C4 N1* N8* CONECT C9* 4 C6* N0' 1H9* 2H9* CONECT C0' 3 C1' C5' N0' CONECT C1' 3 C0' C2' 1H1' CONECT C2' 3 C1' C3' 1H2' CONECT C3' 3 C2' C4' 1H3' CONECT C4' 3 C3' C5' 1H4' CONECT C5' 3 C0' C4' C6' CONECT C6' 3 C5' C6 1H6' CONECT C6 3 C6' C7' 1H6 CONECT C7' 3 C6 C8' 'C12 CONECT C8' 3 C7' C9' 1H8' CONECT C9' 3 C8' 'C10 1H9' CONECT 'C10 3 C9' 'C11 'H10 CONECT 'C11 3'C10 'C12 'H11 CONECT 'C12 3 C7' 'C11 N0' CONECT N1* 2 C2* C8 CONECT N2* 3 C2* 1HN2 2HN2 CONECT N3* 2 C2* C4* CONECT N4* 3 C4* 1HN4 2HN4 CONECT N5* 2 C4 C6* CONECT N8* 2 C7* C8 CONECT N0' 3 C9* C0' 'C12 CONECT 1HN2 1 N2* CONECT 2HN2 1 N2* CONECT 1HN4 1 N4* CONECT 2HN4 1 N4* CONECT 1H7* 1 C7* CONECT 1H1' 1 C1' CONECT 1H2' 1 C2' CONECT 1H3' 1 C3' CONECT 1H4' 1 C4' CONECT 1H6' 1 C6' CONECT 1H6 1 C6 CONECT 1H8' 1 C8' CONECT 1H9' 1 C9' CONECT 'H10 1'C10 CONECT 'H11 1'C11 CONECT 1H9* 1 C9* CONECT 2H9* 1 C9* END HET PMD 45 HETNAM PMD [N-(2,4-DIAMINOPTERIDIN-6-YL)-METHYL]-DIBENZ[B,F] HETNAM 2 PMD AZEPINE FORMUL PMD C21 H17 N7 RESIDUE PME 39 CONECT N1 3 C2 1HN1 2HN1 CONECT C2 4 N1 C3 C7 H2 CONECT C3 4 C2 C4 1H3 2H3 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 1H11 2H11 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 1H21 2H21 3H21 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT HO6 1 O6 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 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 C6 C2 CONECT C2 3 N1 C3 C2A CONECT C2A 4 C2 1H2A 2H2A 3H2A CONECT C3 3 C2 C4 O3 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N 1H4A 2H4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 1H5A 2H5A OP4 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 CB1 C CB2 CONECT CB2 4 CA 1HB2 2HB2 3HB2 CONECT CB1 4 CA CG 1HB1 2HB1 CONECT CG 4 CB1 CD 1HG 2HG 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 HE1 1 OE1 CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT HN 1 N CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT H6 1 C6 CONECT HO3 1 O3 CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT HP2 1 OP2 CONECT HP3 1 OP3 CONECT HXT 1 OXT CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 3HB2 1 CB2 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 C6 C2 CONECT C2 3 N1 C3 C2A CONECT C2A 4 C2 1H2A 2H2A 3H2A CONECT C3 3 C2 C4 O3 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N 1H4A 2H4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 1H5A 2H5A O4P 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 CB C 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 HO 1 O CONECT HB 1 CB CONECT HN 1 N CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT H6 1 C6 CONECT HO3 1 O3 CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT H2P 1 O2P CONECT H3P 1 O3P END HET PMH 36 HETSYN PMH PMP-HYDROXYISOXAZOLE, PYRIDOXAMINE-5-PHOSPHATE- HETSYN 2 PMH HYDROXYISOXAZOLE HETNAM PMH (5-HYDROXY-4-{[(3-HYDROXYISOXAZOL-4-YL)AMINO]METHYL}- HETNAM 2 PMH 6-METHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE FORMUL PMH C11 H14 N3 O7 P1 RESIDUE PML 23 CONECT C1 3 O11 O12 C2 CONECT O11 1 C1 CONECT O12 2 C1 H12 CONECT C2 4 C1 C3 1HC2 2HC2 CONECT C3 4 C2 C4 1HC3 2HC3 CONECT C4 4 C3 C5 1HC4 2HC4 CONECT C5 4 C4 C6 1HC5 2HC5 CONECT C6 4 C5 C7 1HC6 2HC6 CONECT C7 3 C6 O71 O72 CONECT O71 1 C7 CONECT O72 2 C7 H72 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT H12 1 O12 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 1HN2 2HN2 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 1H9 2H9 CONECT O10 2 C9 PA CONECT PA 4 O10 O1P O2P O3P CONECT O1P 1 PA CONECT O2P 2 PA 2HOP CONECT O3P 2 PA 3HOP CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN3 1 N3 CONECT H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 2HOP 1 O2P CONECT 3HOP 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 C15 C10 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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 C18 C9 CONECT C5 3 O19 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 4 C7 C13 C14 C9 CONECT C9 4 C4 C8 C10 H9 CONECT C10 4 O16 C9 C11 H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 C15 H12 CONECT C13 4 C8 C12 1H13 2H13 CONECT C14 4 C8 C15 1H14 2H14 CONECT C15 4 O16 C12 C14 C17 CONECT C17 4 C15 1H17 2H17 3H17 CONECT C18 4 C4 1H18 2H18 3H18 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 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 1H2 CONECT C7A 3 N1 C3A C7 CONECT C3A 3 N3 C7A C4 CONECT C4 3 C3A C5 1H4 CONECT C5 3 C4 C6 O10 CONECT C6 3 C5 C7 1H6 CONECT C7 3 C7A C6 1H7 CONECT O10 2 C5 C11 CONECT C11 4 O10 1H11 2H11 3H11 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 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 1H2 1 C2 CONECT 1H4 1 C4 CONECT 1H6 1 C6 CONECT 1H7 1 C7 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 END HET PMO 41 HETSYN PMO PHOSPORIC ACID MONO-[3,4-DIHYDROXY-5-(5-METHOXY- HETSYN 2 PMO BENZOIMIDAZOL-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 1H2A 2H2A 3H2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N4A 1H4A 2H4A CONECT N4A 3 C4A 1HNA 2HNA CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P 1H5A 2H5A CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT HO3 1 O3 CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 1HNA 1 N4A CONECT 2HNA 1 N4A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT H6 1 C6 CONECT 2HOP 1 O2P CONECT 3HOP 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 1H 2H 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 2HOS CONECT 1H 1 C CONECT 2H 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 2HOS 1 O2S END HET PMS 18 HETNAM PMS BENZYLSULFINIC ACID FORMUL PMS C7 H8 O2 S1 RESIDUE PMT 69 CONECT 1OP' 1 P' CONECT P' 41OP' O7' 3OP' 2OP' CONECT 3OP' 2 P' HP' CONECT 2OP' 2 P' H4 CONECT O7' 2 P' C7' CONECT C7' 4 O7' C6' 1H7' 2H7' CONECT C6' 4 C7' C5' C9' C8' CONECT C9' 4 C6' 1H9' 2H9' 3H9' CONECT C8' 4 C6' 1H8' 2H8' 3H8' CONECT C5' 4 C6' O5' H1 C4' CONECT O5' 2 C5' H5' CONECT C4' 3 C5' O4' N3' CONECT O4' 1 C4' CONECT N3' 3 C4' H3' C3' CONECT C3' 4 N3' 1H3' 2H3' C2' CONECT C2' 4 C3' 1H2' 2H2' C1' CONECT C1' 3 C2' O1' O2P CONECT O1' 1 C1' CONECT O2P 2 C1' P CONECT P 4 O2P O1P O3P O5* CONECT O1P 1 P CONECT O3P 2 P H3P CONECT O5* 2 P C5* CONECT C5* 4 O5* 1H5* 2H5* C4* CONECT C4* 4 C5* H4* O4* C3* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* H3* O3* CONECT O3* 2 C3* H3 CONECT C2* 4 C3* C1* H2* O2* CONECT O2* 2 C2* H2 CONECT C1* 4 O4* C2* H1* N1 CONECT N1 3 C1* C6 C2 CONECT C6 3 N1 H6 C5 CONECT C5 3 C6 H5 C4 CONECT C4 3 C5 N3 N4 CONECT N4 3 C4 1HN4 2HN4 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT H5' 1 O5' CONECT H1 1 C5' CONECT H3' 1 N3' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT H3P 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H6 1 C6 CONECT H5 1 C5 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT H2* 1 C2* CONECT H2 1 O2* CONECT H3* 1 C3* CONECT H3 1 O3* CONECT 1H9' 1 C9' CONECT 2H9' 1 C9' CONECT 3H9' 1 C9' CONECT 1H8' 1 C8' CONECT 2H8' 1 C8' CONECT 3H8' 1 C8' CONECT 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT HP' 13OP' CONECT H4 12OP' END HET PMT 69 HETSYN PMT 4'-PHOSPHOPANTOTHENOYL- CYTIDINE-5'-MONOPHOSPHATE HETNAM PMT PHOSPHORIC ACID MONO-[3-(3-{[5-(4-AMINO-2-OXO-2H- HETNAM 2 PMT PYRIMIDIN-1-YL)-3,4- DIHYDROXY-TETRAHYDRO-FURAN-2- HETNAM 3 PMT YLMETHOXY]-HYDROXY-PHOSPHORYLOXY}-3-OXO- HETNAM 4 PMT PROPYLCARBAMOYL)-3-HYDROXY-2,2- DIMETHYL-PROPYL] ESTER FORMUL PMT C18 H30 N4 O15 P2 RESIDUE PMY 144 CONECT NA 3 HA1 HA2 C1 CONECT C1 3 NA O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 H2 NB C3 CONECT NB 3 C2 HB1 HB2 CONECT C3 4 C2 H3E H3X NC CONECT NC 3 C3 HNC C6 CONECT ND 3 HD1 HD2 C4 CONECT C4 3 ND O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 H5E H5X C6 CONECT C6 4 NC C5 H6 C7 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 H13 C14 C30 CONECT C14 4 C13 H14 OH1 C27 CONECT OH1 2 C14 HO1 CONECT C27 3 C14 NJ C28 CONECT NJ 2 C27 C29 CONECT C28 3 C27 H28 NI CONECT C29 3 NJ H29 NI CONECT NI 3 C28 C29 HNI CONECT C30 3 C13 O30 NK CONECT O30 1 C30 CONECT NK 3 C30 HNK C31 CONECT C31 4 NK H31 CB C33 CONECT CB 4 C31 HBA HBB HBC CONECT C33 4 C31 H33 OH2 C34 CONECT OH2 2 C33 HO2 CONECT C34 4 C33 H34 CC C36 CONECT CC 4 C34 HCA HCB HCC CONECT C36 3 C34 O36 NL CONECT O36 1 C36 CONECT NL 3 C36 HNL C37 CONECT C37 4 NL H37 C38 C40 CONECT C38 4 C37 H38 OH3 CD 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 HNM C41 CONECT C41 4 NM H1E H1X C42 CONECT C42 4 C41 H2E H2X C43 CONECT C43 3 C42 S43 NN CONECT S43 2 C43 C44 CONECT C44 3 S43 H44 C45 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 H47 C48 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 HNP C51 CONECT C51 4 NP H6E H6X C52 CONECT C52 4 C51 H7E H7X C53 CONECT C53 4 C52 H8E H8X NQ CONECT NQ 3 C53 HNQ C54 CONECT CE 4 HEA HEB HEC C54 CONECT C54 4 NQ CE H54 C56 CONECT C56 3 C54 C57 C61 CONECT C57 3 C56 H57 C58 CONECT C58 3 C57 H58 C59 CONECT C59 3 C58 H59 C60 CONECT C60 3 C59 H60 C61 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] HETSYN 2 PMY BLEOMYCINAMIDE 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 H1 C2 C6 CONECT C2 3 C1 C3 CA2 CONECT C3 3 C2 H3 C4 CONECT C4 3 C3 H4 C5 CONECT C5 3 S5 C4 C6 CONECT C6 3 N1 C1 C5 CONECT C7 3 S5 C8 C12 CONECT C8 3 C7 H8 C9 CONECT C9 3 C8 H9 C10 CONECT C10 3 C9 H10 C11 CONECT C11 3 C10 H11 C12 CONECT C12 3 N1 C7 C11 CONECT CA1 4 N1 1HA1 2HA1 CB1 CONECT CB1 4 CA1 1HB1 2HB1 CG CONECT CG 4 CB1 HG1 HG2 ND CONECT ND 3 CG CE1 CE2 CONECT CE1 4 ND 1HE1 2HE1 3HE1 CONECT CE2 4 ND 1HE2 2HE2 3HE2 CONECT CA2 3 C2 CB2 OB3 CONECT CB2 4 CA2 1HB2 2HB2 3HB2 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 1HA1 1 CA1 CONECT 2HA1 1 CA1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT HG1 1 CG CONECT HG2 1 CG CONECT 1HE1 1 CE1 CONECT 2HE1 1 CE1 CONECT 3HE1 1 CE1 CONECT 1HE2 1 CE2 CONECT 2HE2 1 CE2 CONECT 3HE2 1 CE2 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 3HB2 1 CB2 END HET PMZ 45 HETSYN PMZ ACETYLPROMAZINE HETNAM PMZ 1-[10-(3-DIMETHYLAMINO-PROPYL)-10H-PHENOTHIAZIN-2-YL]- HETNAM 2 PMZ ETHANONE 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 1H1C 2H1C 3H1C 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 1H16 2H16 3H16 CONECT N2 3 C4 1H2N 2H2N 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 H7 1 C7 CONECT H9 1 C9 CONECT H4 1 C4 CONECT H11 1 C11 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 3H1C 1 C1 CONECT H12 1 C12 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT H1 1 N1 CONECT H14 1 C14 CONECT H2 1 O2 CONECT H13 1 C13 CONECT 1H2N 1 N2 CONECT 2H2N 1 N2 CONECT H10 1 C10 END HET PN1 43 HETNAM PN1 (2S,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3- HETNAM 2 PN1 DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2- HETNAM 3 PN1 CARBOXYLIC ACID FORMUL PN1 C16 H19 N3 O4 S1 RESIDUE PN2 53 CONECT CA 3 N C CB CONECT N 3 CA 1HN 2HN CONECT C 2 CA O CONECT O 1 C CONECT CB 4 CA O5 1HCB 2HCB CONECT O5 2 CB P6 CONECT P6 4 O5 O7 O8 O9 CONECT O7 2 P6 6HOP CONECT O8 1 P6 CONECT O9 2 P6 C12 CONECT C11 4 C12 C13 C14 C10 CONECT C12 4 O9 C11 1H12 2H12 CONECT C13 4 C11 1H13 2H13 3H13 CONECT C14 4 C11 1H14 2H14 3H14 CONECT C10 4 C11 O10 C9 10H CONECT O10 2 C10 10OH CONECT C9 3 C10 O39 N8 CONECT O39 1 C9 CONECT N8 3 C9 C7 8HN CONECT C7 4 N8 C42 1H7 2H7 CONECT C42 4 C7 C43 1H42 2H42 CONECT C43 3 C42 O44 N4 CONECT O44 1 C43 CONECT N4 3 C43 C3 4HN CONECT C3 4 N4 C47 1H3 2H CONECT C47 4 C3 S1 1H47 2H47 CONECT S1 2 C47 HS CONECT HS 1 S1 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 1H3 1 C3 CONECT 2H 1 C3 CONECT 4HN 1 N4 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 8HN 1 N8 CONECT 10H 1 C10 CONECT 10OH 1 O10 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 6HOP 1 O7 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT 1HN 1 N CONECT 2HN 1 N END HET PN2 53 HETSYN PN2 2-AMINO-3-(HYDROXY-(3-HYDROXY-3-[2-(MERCAPTO- HETSYN 2 PN2 ETHYLCARBAMOYL]-2,2-DIMETHYL-PROPOXY-PHOSPHORYLOXY)- HETSYN 3 PN2 PROPIONIC ACID 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 1H6 2H6 CONECT C7 3 O1 C8 C12 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 1H6 1 C6 CONECT 2H6 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 C4 O4 O5 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 1H7 2H7 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 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 3 C10 N2 O6 CONECT O6 1 C11 CONECT N2 3 C11 C12 HN2 CONECT C12 4 N2 C13 1H12 2H12 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT HO3 1 O3 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT HN2 1 N2 CONECT 1H12 1 C12 CONECT 2H12 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 1H7 2H7 CONECT C8 4 C14 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 3 C10 N2 O6 CONECT C12 4 C13 N2 1H12 2H12 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 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 1HN1 2HN1 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 1HN1 1 N1 CONECT 2HN1 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 1HC8 2HC8 CONECT C9 4 C8 C10 1HC9 2HC9 CONECT C10 4 C9 C11 1H10 2H10 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 1H1L 2H1L 3H1L 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 HC2 1 C2 CONECT HC3 1 C3 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HO2 1 O2 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT HN2 1 N2 CONECT H12 1 C12 CONECT 1H1L 1 C1L CONECT 2H1L 1 C1L CONECT 3H1L 1 C1L CONECT HO8 1 O8 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 1H2 CONECT C3 3 C2 C4 1H3 CONECT C4 3 C3 C5 N1 CONECT C5 3 C4 C6 1H5 CONECT C6 3 C1 C5 1H6 CONECT P1 4 O1 O2 O3 C8 CONECT O1 2 C1 P1 CONECT O2 2 P1 1HO2 CONECT O3 1 P1 CONECT C8 4 P1 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 3 C10 N2 O6 CONECT N2 3 C11 C12 1HN2 CONECT O6 1 C11 CONECT C12 4 N2 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 3 C16 O7 O8 CONECT O7 1 C17 CONECT O8 2 C17 1HO8 CONECT N1 3 C4 O4 O5 CONECT O4 1 N1 CONECT O5 1 N1 CONECT 1H3 1 C3 CONECT 1H5 1 C5 CONECT 1H2 1 C2 CONECT 1H6 1 C6 CONECT 1HO2 1 O2 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1HN2 1 N2 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1HO8 1 O8 END HET PNF 50 HETNAM PNF 6-{4-[HYDROXY-(4-NITRO-PHENOXY)-PHOSPHORYL]- HETNAM 2 PNF BUTYRYLAMINO}-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 1H6 2H6 CONECT C7 3 O1 C8 C12 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 1H6 1 C6 CONECT 2H6 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 N A N B N C N D CONECT N A 3NI C1A C4A CONECT C1A 3 N A C2A C5D CONECT C2A 3 C1A H2A C3A CONECT C3A 3 C2A H3A C4A CONECT C4A 3 N A C3A C5A CONECT C5A 3 C4A C6A C1B CONECT C6A 3 C5A C7A C0A CONECT C7A 3 C6A H7A C8A CONECT C8A 3 C7A H8A NPA CONECT NPA 3 C8A C9A CMA CONECT C9A 3 NPA H9A C0A CONECT C0A 3 C6A C9A H0A CONECT CMA 4 NPA 1HMA 2HMA 3HMA CONECT N B 3NI C1B C4B CONECT C1B 3 C5A N B C2B CONECT C2B 3 C1B H2B C3B CONECT C3B 3 C2B H3B C4B CONECT C4B 3 N B C3B C5B CONECT C5B 3 C4B C6B C1C CONECT C6B 3 C5B C7B C0B CONECT C7B 3 C6B H7B C8B CONECT C8B 3 C7B H8B NPB CONECT NPB 3 C8B C9B CMB CONECT C9B 3 NPB H9B C0B CONECT C0B 3 C6B C9B H0B CONECT CMB 4 NPB 1HMB 2HMB 3HMB CONECT N C 3NI C1C C4C CONECT C1C 3 C5B N C C2C CONECT C2C 3 C1C H2C C3C CONECT C3C 3 C2C H3C C4C CONECT C4C 3 N C C3C C5C CONECT C5C 3 C4C C6C C1D CONECT C6C 3 C5C C7C C0C CONECT C7C 3 C6C H7C C8C CONECT C8C 3 C7C H8C NPC CONECT NPC 3 C8C C9C CMC CONECT C9C 3 NPC H9C C0C CONECT C0C 3 C6C C9C H0C CONECT CMC 4 NPC 1HMC 2HMC 3HMC CONECT N D 3NI C1D C4D CONECT C1D 3 C5C N D C2D CONECT C2D 3 C1D H2D C3D CONECT C3D 3 C2D H3D C4D CONECT C4D 3 N D C3D C5D CONECT C5D 3 C1A C4D C6D CONECT C6D 3 C5D C7D C0D CONECT C7D 3 C6D H7D C8D CONECT C8D 3 C7D H8D NPD CONECT C9D 3 H9D C0D NPD CONECT C0D 3 C6D C9D H0D CONECT CMD 41HMD 2HMD 3HMD NPD 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 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 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 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 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 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 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 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 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 C2 O1 H1 CONECT O1 1 C1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 1H3 2H3 3H3 CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 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 H4 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 1H10 2H10 3H10 CONECT C9 4 C2 1HC9 2HC9 3HC9 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 1H17 2H17 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 H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H14 1 N14 CONECT HC6 1 C6 CONECT HC5 1 C5 CONECT HC3 1 C3 CONECT HC7 1 C7 CONECT H4 1 N4 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 3HC9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT HXT 1 O13 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 C6 N4 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 1H10 2H10 3H10 CONECT C9 4 C2 1HC9 2HC9 3HC9 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 1H17 2H17 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 H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H14 1 N14 CONECT HC6 1 C6 CONECT HC5 1 C5 CONECT HC3 1 C3 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 3HC9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT HXT 1 O13 END HET PNN 41 HETNAM PNN PENICILLIN G FORMUL PNN C16 H18 N2 O4 S1 RESIDUE PNO 11 CONECT N1 3 P1 1HN 2HN CONECT P1 4 N1 O1 O2 C1 CONECT O1 2 P1 HO1 CONECT O2 1 P1 CONECT C1 4 P1 1H 2H 3H CONECT 1HN 1 N1 CONECT 2HN 1 N1 CONECT HO1 1 O1 CONECT 1H 1 C1 CONECT 2H 1 C1 CONECT 3H 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 1HM 2HM 3HM 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 3HOP CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM CONECT 3HOP 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 1BE CONECT F2 1BE CONECT F3 1BE CONECT PB 4 OB1 OB2 OB3 OA3 CONECT OB1 1 PB CONECT OB2 2 PB 2HOB CONECT OB3 2BE PB CONECT OA3 2 PB PA CONECT PA 4 OA3 OA1 OA2 OE2 CONECT OA1 2 PA 2HOA CONECT OA2 1 PA CONECT OE2 2 PA CA1 CONECT NA3 3 CA2 C1 1HNA CONECT CA2 4 NA3 CA1 1HA2 2HA2 CONECT CA1 4 OE2 CA2 1HA1 2HA1 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 2HOB 1 OB2 CONECT 2HOA 1 OA1 CONECT 1HA1 1 CA1 CONECT 2HA1 1 CA1 CONECT 1HA2 1 CA2 CONECT 2HA2 1 CA2 CONECT 1HNA 1 NA3 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H3 1 C3 END HET PNQ 36 HETNAM PNQ P-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM HETNAM 2 PNQ TRIFLUORIDE FORMUL PNQ C8 H11 N2 O9 BE1 F3 P2 RESIDUE PNS 45 CONECT O23 2 P24 1HOP CONECT P24 4 O23 O25 O26 O27 CONECT O25 2 P24 2HOP CONECT O26 1 P24 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 2H28 1H28 CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 3H30 2H30 1H30 CONECT C31 4 C29 3H31 2H31 1H31 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 2H37 1H37 CONECT C38 4 C37 C39 2H38 1H38 CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 H41 CONECT C42 4 N41 C43 2H42 1H42 CONECT C43 4 C42 S44 1H43 2H43 CONECT S44 2 C43 H44 CONECT 2H28 1 C28 CONECT 1H28 1 C28 CONECT 3H30 1 C30 CONECT 2H30 1 C30 CONECT 1H30 1 C30 CONECT 3H31 1 C31 CONECT 2H31 1 C31 CONECT 1H31 1 C31 CONECT H32 1 C32 CONECT H33 1 O33 CONECT H36 1 N36 CONECT 2H37 1 C37 CONECT 1H37 1 C37 CONECT 2H38 1 C38 CONECT 1H38 1 C38 CONECT H41 1 N41 CONECT 2H42 1 C42 CONECT 1H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT H44 1 S44 CONECT 1HOP 1 O23 CONECT 2HOP 1 O25 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 1H7 2H7 CONECT C8 4 C7 C10 1H8 2H8 CONECT C9 3 C4 N1 N2 CONECT C10 4 C8 C8' 1H10 2H10 CONECT C1' 3 O1' C2' C6' 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' 1H7' 2H7' CONECT C8' 4 C10 C7' 1H8' 2H8' CONECT C9' 3 C4' N1' N2' CONECT O1 2 C1 C7 CONECT O1' 2 C1' C7' CONECT N1 2 C9 1HN CONECT N2 3 C9 2HN 3HN CONECT N1' 2 C9' 1HN' CONECT N2' 3 C9' 2HN' 3HN' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT 1H8' 1 C8' CONECT 2H8' 1 C8' CONECT 1HN 1 N1 CONECT 2HN 1 N2 CONECT 3HN 1 N2 CONECT 1HN' 1 N1' CONECT 2HN' 1 N2' CONECT 3HN' 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 CH11 CONECT C12 3 C7 C11 C13 CONECT C13 3 C12 C15 CH13 CONECT O14 2 C7 C15 CONECT C15 3 C13 O14 CH15 CONECT C16 4 C10 S17 C21 CH16 CONECT S17 2 C1 C16 CONECT N18 3 C3 1H18 2H18 CONECT CL19 1 C5 CONECT C21 4 C16 1H21 2H21 3H21 CONECT HC4 1 C4 CONECT 1H18 1 N18 CONECT 2H18 1 N18 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT CH16 1 C16 CONECT CH11 1 C11 CONECT HC8 1 C8 CONECT CH13 1 C13 CONECT CH15 1 C15 END HET PNU 31 HETNAM PNU 6-CHLORO-2-(1-FURO[2,3-C]PYRIDIN-5-YL-ETHYLSULFANYL)- HETNAM 2 PNU PYRIMIDIN-4-YLAMINE FORMUL PNU C13 H11 N4 O1 CL1 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 1H2 2H2 CONECT C3 3 C2 N4 O18 CONECT O18 1 C3 CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C6 H5 C8 CONECT C6 3 C5 N7 O17 CONECT O17 1 C6 CONECT C8 4 C5 N7 H8 S11 CONECT N7 3 C6 C8 C9 CONECT S11 2 C8 C10 CONECT C10 4 S11 C9 C12 C15 CONECT C12 4 C10 1H12 2H12 3H12 CONECT C15 4 C10 1H15 2H15 3H15 CONECT C9 4 N7 C10 C13 H9 CONECT C13 3 C9 O14 O16 CONECT O14 2 C13 H14 CONECT O16 1 C13 CONECT H14 1 O14 CONECT H9 1 C9 CONECT H5 1 C5 CONECT HN4 1 N4 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H8 1 C8 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 END HET PNV 42 HETSYN PNV PENICILLIN V HETNAM PNV (2S,5R,6R)-3,3-DIMETHYL-7-OXO-6-(2-PHENOXYACETAMIDO)- HETNAM 2 PNV 4-THIA-1- AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID FORMUL PNV C16 H18 N2 O5 S1 RESIDUE PNX 38 CONECT CAA 4 CAM 1HAA 2HAA 3HAA CONECT CAM 3 CAA CAJ OAD CONECT OAD 1 CAM CONECT CAJ 4 CAM CAH 1HAJ 2HAJ CONECT CAH 4 CAJ CAI 1HAH 2HAH CONECT CAI 4 CAH CAK 1HAI 2HAI CONECT CAK 4 CAI N1 1HAK 2HAK CONECT N1 3 CAK C6 C2 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT C5 3 C6 C4 N7 CONECT N7 3 C5 C8 CAB CONECT CAB 4 N7 1HAB 2HAB 3HAB CONECT C8 3 N7 H8 N9 CONECT N9 2 C8 C4 CONECT C4 3 C5 N9 N3 CONECT N3 3 C4 C2 CAC CONECT CAC 4 N3 1HAC 2HAC 3HAC CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT H8 1 C8 CONECT 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT 3HAB 1 CAB CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 3HAC 1 CAC CONECT 1HAK 1 CAK CONECT 2HAK 1 CAK CONECT 1HAI 1 CAI CONECT 2HAI 1 CAI CONECT 1HAH 1 CAH CONECT 2HAH 1 CAH CONECT 1HAJ 1 CAJ CONECT 2HAJ 1 CAJ CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 3HAA 1 CAA END HET PNX 38 HETSYN PNX PENTOXIFYLLINE HETNAM PNX 3,7-DIMETHYL-1-(5-OXOHEXYL)-3,7-DIHYDRO-1H-PURINE-2,6- HETNAM 2 PNX DIONE FORMUL PNX C13 H18 N4 O3 RESIDUE PNZ 20 CONECT C6 3 N10 C7 C5 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 1H2N 2H2N CONECT C3 4 C9 N2 1H3C 2H3C CONECT N10 3 C6 O11 O12 CONECT O11 1 N10 CONECT O12 2 N10 H12 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H8 1 C8 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT H4 1 C4 CONECT 1H2N 1 N2 CONECT 2H2N 1 N2 CONECT H12 1 O12 END HET PNZ 20 HETNAM PNZ P-NITRO-BENZYLAMINE FORMUL PNZ C7 H9 N2 O2 RESIDUE PO0 26 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 4 CA CM 1HC 2HC CONECT CB 4 CA CG 1HB 2HB 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 1HB 1 CB CONECT 2HB 1 CB CONECT 1HC 1 C CONECT 2HC 1 C 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 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 1H1 2H1 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 H2P 1 O2P CONECT H3P 1 O3P CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 END HET POA 12 HETNAM POA PHOSPHONOACETALDEHYDE FORMUL POA C2 H5 O4 P1 RESIDUE POB 32 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 O2P H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 1H4 2H4 3H4 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 5HOP CONECT O6P 2 P2 6HOP CONECT C1' 4 P1 N1' C2' H1' CONECT N1' 3 C1' 1HN1 2HN1 CONECT C2' 4 C1' 1H2' 2H2' 3H2' CONECT HO2 1 O2 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 5HOP 1 O5P CONECT 6HOP 1 O6P CONECT H1' 1 C1' CONECT 1HN1 1 N1' CONECT 2HN1 1 N1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 3H2' 1 C2' END HET POB 32 HETNAM POB 2-[(1-AMINO-ETHYL)-PHOSPHATE-PHOSPHINOYLOXY]-BUTYRIC HETNAM 2 POB ACID 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 1H4 2H4 CONECT C5 4 C4 N1 1H5 2H5 CONECT N1 4 C5 C6 C7 C8 CONECT C6 4 N1 1H6 2H6 3H6 CONECT C7 4 N1 1H7 2H7 3H7 CONECT C8 4 N1 1H8 2H8 3H8 CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 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 C10 O4 CONECT O4 2 C13 C12 CONECT C10 4 C13 C11 H10 C9 CONECT C9 4 C10 C12 C8 H9 CONECT C12 4 O4 C9 1H12 2H12 CONECT C11 4 C10 C5 H11 C14 CONECT C5 3 C11 C4 C6 CONECT C6 3 C5 C8 C7 CONECT C8 4 C9 C6 O3 H8 CONECT O3 2 C8 HO3 CONECT C7 3 C6 H7 C2 CONECT C2 3 C7 C3 O2 CONECT C3 3 C2 O1 C4 CONECT C4 3 C5 C3 H4 CONECT O2 2 C2 C1 CONECT C1 4 O2 O1 1H1 2H1 CONECT O1 2 C3 C1 CONECT C14 3 C11 C19 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 O6 CONECT O6 2 C16 C20 CONECT C20 4 O6 1H20 2H20 3H20 CONECT C17 3 C16 C18 O7 CONECT O7 2 C17 C21 CONECT C21 4 O7 1H21 2H21 3H21 CONECT C18 3 C17 C19 O8 CONECT C19 3 C14 C18 H19 CONECT O8 2 C18 C22 CONECT C22 4 O8 1H22 2H22 3H22 CONECT HO3 1 O3 CONECT H8 1 C8 CONECT H7 1 C7 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H4 1 C4 CONECT H11 1 C11 CONECT H19 1 C19 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT H15 1 C15 CONECT H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H9 1 C9 END HET POD 52 HETSYN POD PODOPHYLLOTOXIN HETNAM POD 9-HYDROXY-5-(3,4,5-TRIMETHOXYPHENYL)-5,8,8A,9- HETNAM 2 POD TETRAHYDROFURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL- HETNAM 3 POD 6(5AH)-ONE FORMUL POD C22 H22 O8 RESIDUE POG 73 CONECT OH 2 C2 HOH CONECT C2 4 OH C3 H2 C1 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C3 4 C2 O2 1H3 2H3 CONECT O2 2 C3 C5 CONECT C5 4 O2 C15 H5 C16 CONECT O1 2 HO1 C4 CONECT C4 4 O1 1H4 2H4 C6 CONECT C6 4 C4 H6 O3 C21 CONECT O3 2 C6 C7 CONECT C7 4 O3 1H7 2H7 C8 CONECT C8 4 C7 H8 O4 C20 CONECT O4 2 C8 C9 CONECT C9 4 O4 1H9 2H9 C10 CONECT C10 4 C9 H10 O5 C19 CONECT O5 2 C10 C11 CONECT C11 4 O5 1H11 2H11 C12 CONECT C12 4 C11 H12 O6 C18 CONECT O6 2 C12 C13 CONECT C13 4 O6 1H13 2H13 C14 CONECT C14 4 C13 H14 O7 C17 CONECT O7 2 C14 C15 CONECT C15 4 C5 O7 1H15 2H15 CONECT C16 4 C5 1H16 2H16 3H16 CONECT C17 4 C14 1H17 2H17 3H17 CONECT C18 4 C12 1H18 2H18 3H18 CONECT C19 4 C10 1H19 2H19 3H19 CONECT C20 4 C8 1H20 2H20 3H20 CONECT C21 4 C6 1H21 2H21 3H21 CONECT HO1 1 O1 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H5 1 C5 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H2 1 C2 CONECT HOH 1 OH CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 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- HETNAM 2 POG HEXAOXAHENICOSANE-1,20-DIOL FORMUL POG C21 H44 O8 RESIDUE POH 90 CONECT 1C11 31C12 1H5 1N10 CONECT C2A 3 C3A 1H1 C1A CONECT 1C7 3 CHB 1C12 1C8 CONECT 1C8 31C7 1C9 1H3 CONECT 1C9 31C8 1N10 1H4 CONECT 1C13 41N10 1H81 1H82 1H83 CONECT C3A 3 C2A C4A 1H2 CONECT C4A 3 C3A CHB N A CONECT C1A 3 C2A N A CHA CONECT 1C12 31C11 1C7 1H6 CONECT 1N10 31C11 1C9 1C13 CONECT N A 3 C4A C1A 1H7 CONECT N B 2 C4B C1B CONECT N C 3 C1C C4C 3H7 CONECT N D 2 C4D C1D CONECT CHB 31C7 C4A C1B CONECT C1B 3 N B CHB C2B CONECT 2C11 32N10 2H5 2C12 CONECT C2B 3 C1B 2H1 C3B CONECT 2C7 3 CHC 2C8 2C12 CONECT 2C8 32C7 2H3 2C9 CONECT 2C9 32C8 2H4 2N10 CONECT 2C13 42N10 2H81 2H82 2H83 CONECT C3B 3 C2B 2H2 C4B CONECT C4B 3 N B C3B CHC CONECT 2C12 32C11 2C7 2H6 CONECT 2N10 32C11 2C9 2C13 CONECT CHC 32C7 C4B C1C CONECT C1C 3 N C CHC C2C CONECT 3C11 33N10 3H5 3C12 CONECT C2C 3 C1C C3C 3H1 CONECT 3C7 3 CHD 3C8 3C12 CONECT 3C8 33C7 3H3 3C9 CONECT 3C9 33C8 3H4 3N10 CONECT 3C13 43N10 3H81 3H82 3H83 CONECT C3C 3 C2C C4C 3H2 CONECT C4C 3 N C C3C CHD CONECT 3C12 33C11 3C7 3H6 CONECT 3N10 33C11 3C9 3C13 CONECT CHD 33C7 C4C C1D CONECT C1D 3 N D CHD C2D CONECT 4C11 34C12 4H5 4N10 CONECT C2D 3 C1D 4H1 C3D CONECT 4C7 3 CHA 4C12 4C8 CONECT 4C8 34C7 4C9 4H3 CONECT 4C9 34C8 4N10 4H4 CONECT 4C13 44N10 4H81 4H82 4H83 CONECT C3D 3 C2D C4D 4H2 CONECT C4D 3 N D C3D CHA CONECT 4C12 34C11 4C7 4H6 CONECT CHA 3 C1A 4C7 C4D CONECT 4N10 34C11 4C9 4C13 CONECT 2H1 1 C2B CONECT 2H2 1 C3B CONECT 1H6 11C12 CONECT 1H5 11C11 CONECT 1H4 11C9 CONECT 1H3 11C8 CONECT 1H81 11C13 CONECT 1H82 11C13 CONECT 1H83 11C13 CONECT 1H2 1 C3A CONECT 1H1 1 C2A CONECT 1H7 1 N A CONECT 4H1 1 C2D CONECT 4H2 1 C3D CONECT 3H3 13C8 CONECT 3H4 13C9 CONECT 3H5 13C11 CONECT 3H6 13C12 CONECT 3H81 13C13 CONECT 3H82 13C13 CONECT 3H83 13C13 CONECT 3H2 1 C3C CONECT 3H1 1 C2C CONECT 3H7 1 N C CONECT 2H3 12C8 CONECT 2H4 12C9 CONECT 2H5 12C11 CONECT 2H6 12C12 CONECT 2H81 12C13 CONECT 2H82 12C13 CONECT 2H83 12C13 CONECT 4H6 14C12 CONECT 4H5 14C11 CONECT 4H4 14C9 CONECT 4H3 14C8 CONECT 4H81 14C13 CONECT 4H82 14C13 CONECT 4H83 14C13 END HET POH 90 HETNAM POH 5,10,15,20-TETRA-(4-N-METHYLPYRIDYL) PORPHINE FORMUL POH C44 H38 N8 RESIDUE POI 51 CONECT CM 4 CT 1HM 2HM 3HM CONECT CT 3 CM N OT CONECT OT 1 CT CONECT N 3 CT CA HN CONECT CA 4 N C HA CB CONECT C 3 CA OA OB CONECT OA 2 C HOA CONECT OB 1 C CONECT CB 4 CA 1HB 2HB CG CONECT CG 4 CB 1HG 2HG CD CONECT CD 4 CG 1HD 2HD N4 CONECT N4 3 CD HN4 C4A CONECT C4A 4 N4 1H4A 2H4A C4 CONECT C4 3 C4A C5 C3 CONECT C3 3 C4 C2 O3 CONECT O3 2 C3 HO3 CONECT C2 3 C3 N1 C2A CONECT C2A 4 C2 1H2A 2H2A 3H2A CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 3 C4 C6 C5A CONECT C5A 4 C5 1H5A 2H5A OP4 CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HP2 CONECT OP3 2 P HP3 CONECT OP4 2 C5A P CONECT HOA 1 OA CONECT HA 1 CA CONECT HN 1 N CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT HN4 1 N4 CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT H6 1 C6 CONECT HO3 1 O3 CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT 1H5A 1 C5A CONECT 2H5A 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- HETNAM 2 POI [(PHOSPHONOOXY)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 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 1H3 2H3 3H3 CONECT HO 1 O CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 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 HN 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 1HB 2HB CONECT CG 3 CB CD OG CONECT CD 4 N CG CD1 HD CONECT OG 1 CG CONECT CD1 4 CD 1HD1 2HD1 3HD1 CONECT HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD 1 CD CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT HXT 1 OXT END HET POM 19 HETNAM POM CIS-5-METHYL-4-OXOPROLINE FORMUL POM C6 H9 N1 O3 RESIDUE PON 12 CONECT P1 4 O3 O1 O2 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 1H28 2H28 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 4 C29 N3 1H30 2H30 CONECT N3 3 C30 C31 C27 CONECT C31 4 N3 1H31 2H31 3H31 CONECT C27 4 N3 C26 1H27 2H27 CONECT C26 4 C28 C27 C25 H26 CONECT C25 4 C26 N2 1H25 2H25 CONECT N2 3 C25 C24 C23 CONECT C24 4 N2 1H24 2H24 3H24 CONECT C23 3 N2 O3 C22 CONECT O3 1 C23 CONECT C22 4 C23 N1 1H22 2H22 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 1H17 2H17 CONECT C20 4 C17 C21 1H20 2H20 CONECT C21 4 C20 C19 1H21 2H21 CONECT C19 4 C21 C18 1H19 2H19 CONECT C18 4 C16 C19 1H18 2H18 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 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT H26 1 C26 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H1 1 O1 CONECT H3 1 C3 CONECT H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET POO 76 HETNAM POO 3-CYCLOHEXYL-1-(2-{METHYL[(1-METHYLPIPERIDIN-3-YL) HETNAM 2 POO METHYL]AMINO}-2-OXOETHYL)-2-PHENYL-1H-INDOLE-6- HETNAM 3 POO CARBOXYLIC ACID FORMUL POO C31 H39 N3 O3 RESIDUE POP 11 CONECT P1 4 O O1 O2 O3 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 C2 O1 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O11 C3 H2 CONECT C3 4 C2 C4 O3 H8 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 O4 H7 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O31 1H6 2H6 CONECT P1 4 O14 O13 O12 O11 CONECT O11 2 C2 P1 CONECT O12 1 P1 CONECT O13 2 P1 H13 CONECT O14 2 P1 C15 CONECT C15 4 O14 C16 1H15 2H15 CONECT C16 4 C15 1H16 2H16 3H16 CONECT P3 4 O31 O32 O34 O33 CONECT O31 2 C6 P3 CONECT O32 2 P3 H32 CONECT O33 2 P3 C6B CONECT O34 1 P3 CONECT C1B 4 O5B O1B C2B H1B CONECT O1B 2 C1B H3 CONECT C2B 4 C1B O21 C3B H2B CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B H4 CONECT C4B 4 C3B C5B O4B H4B CONECT O4B 2 C4B H6 CONECT C5B 4 C4B C6B O5B H5B CONECT O5B 2 C1B C5B CONECT C6B 4 O33 C5B 1H6B 2H6B 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 1H25 2H25 CONECT C26 4 C25 1H26 2H26 3H26 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H13 1 O13 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H32 1 O32 CONECT 1H6B 1 C6B CONECT 2H6B 1 C6B CONECT H5B 1 C5B CONECT H1B 1 C1B CONECT H3 1 O1B CONECT H2B 1 C2B CONECT H22 1 O22 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT H3B 1 C3B CONECT H4 1 O3B CONECT H4B 1 C4B CONECT H6 1 O4B CONECT H7 1 C4 CONECT HO4 1 O4 CONECT H8 1 C3 CONECT HO3 1 O3 END HET POQ 72 HETNAM POQ BIS(((3S,4S,5R,6R)-5-(ETHYL(PHOSPHORYLOXY))-3,4,6- HETNAM 2 POQ TRIHYDROXY-TETRAHYDRO-2H-PYRAN-2-YL)METHYL) HYDROGEN HETNAM 3 POQ PHOSPHATE FORMUL POQ C16 H33 O20 P3 RESIDUE POR 37 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 3FE C1A C4A CONECT C1A 3 CHA N A C2A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 CHB N A C3A CONECT N B 3FE C1B C4B CONECT C1B 3 CHB N B C2B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 CHC N B C3B CONECT N C 3FE C1C C4C CONECT C1C 3 CHC N C C2C CONECT C2C 3 C1C C3C H2C CONECT C3C 3 C2C C4C H3C CONECT C4C 3 CHD N C C3C CONECT N D 3FE C1D C4D CONECT C1D 3 CHD N D C2D CONECT C2D 3 C1D C3D H2D CONECT C3D 3 C2D C4D H3D CONECT C4D 3 CHA N D 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 N4 FE1 3+ 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 1H18 2H18 CONECT C19 4 C18 O20 C21 H19 CONECT O20 2 C19 H20 CONECT C21 4 C19 N22 1H21 2H21 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 1H26 2H26 CONECT C27 4 C26 C28 C29 H27 CONECT C28 4 C27 1H28 2H28 3H28 CONECT C29 4 C27 1H29 2H29 3H29 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 1H18 1 C18 CONECT 2H18 1 C18 CONECT H19 1 C19 CONECT H20 1 O20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT HN2 1 N22 CONECT H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 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- HETNAM 2 POS PYRIDINYLCARBONYL)-L-LEUCYL]AMINO]-2-PROPANOL FORMUL POS C27 H32 N4 O6 S1 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 1H10 2H10 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 1H24 2H24 3H24 CONECT C28 4 N1 C29 C33 C37 CONECT C29 4 C28 1H29 2H29 3H29 CONECT C33 4 C28 1H33 2H33 3H33 CONECT C37 4 C28 1H37 2H37 3H37 CONECT HC2 1 C2 CONECT 1H10 1 N10 CONECT 2H10 1 N10 CONECT HC12 1 C12 CONECT HC13 1 C13 CONECT HC15 1 C15 CONECT HC16 1 C16 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 END HET PP1 40 HETNAM PP1 1-TER-BUTYL-3-P-TOLYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4- HETNAM 2 PP1 YLAMINE 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 H1 1 N9 CONECT H2 1 N25 CONECT H3 1 N25 CONECT H11 1 C3 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 END HET PP2 38 HETNAM PP2 1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D] HETNAM 2 PP2 PYRIMIDIN-4-YLAMINE FORMUL PP2 C15 H17 N5 CL1 1+ RESIDUE PP3 38 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 1H2A 2H2A 3H2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N 1H4A 2H4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P 1H5A 2H5A CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP 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 1HB 2HB 3HB CONECT OXT 2 C HXT CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT HO3 1 O3 CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT H6 1 C6 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 3HB 1 CB CONECT HXT 1 OXT END HET PP3 38 HETSYN PP3 PYRIDOXYL-ALANINE-5-PHOSPHATE; VITAMIN B6 COMPLEXED HETSYN 2 PP3 WITH 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 1H13 2H13 CONECT C14 4 C13 NL P H14 CONECT NV 3 C12 CAV HNV CONECT CAV 4 NV CV CBV HAV CONECT CV 3 CAV NL OV CONECT OV 1 CV CONECT CBV 4 CAV CV1 CV2 HBV CONECT CV1 4 CBV 1HV1 2HV1 3HV1 CONECT CV2 4 CBV 1HV2 2HV2 3HV2 CONECT NL 3 C14 CV HNL CONECT P 4 C14 O OH OP CONECT O 1 P CONECT OH 1 P CONECT CA 4 OP CB C HA CONECT CB 4 CA CG 1HB 2HB 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 OE OS CONECT CS 4 OS 1HS 2HS 3HS 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 1H13 1 C13 CONECT 2H13 1 C13 CONECT H14 1 C14 CONECT HNV 1 NV CONECT HAV 1 CAV CONECT HBV 1 CBV CONECT 1HV1 1 CV1 CONECT 2HV1 1 CV1 CONECT 3HV1 1 CV1 CONECT 1HV2 1 CV2 CONECT 2HV2 1 CV2 CONECT 3HV2 1 CV2 CONECT HNL 1 NL CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT 1HS 1 CS CONECT 2HS 1 CS CONECT 3HS 1 CS END HET PP4 70 HETNAM PP4 METHYL (2S)-[1-((N-FORMYL)-L-VALYL)AMINO-2-(2- HETNAM 2 PP4 NAPHTHYL)ETHYL)HYDROXYPHOSPHINYLOXY]-3-PHENYL HETNAM 3 PP4 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 1H11 2H11 CONECT C12 3 OI C11 NV CONECT C14 4 NL P 1H14 2H14 CONECT NV 3 C12 CAV HNV CONECT CAV 4 NV CV CBV HAV CONECT CV 3 CAV NL OV CONECT OV 1 CV CONECT CBV 4 CAV CV1 CV2 HBV CONECT CV1 4 CBV 1HV1 2HV1 3HV1 CONECT CV2 4 CBV 1HV2 2HV2 3HV2 CONECT NL 3 C14 CV HNL CONECT P 4 C14 O OH OP CONECT O 1 P CONECT OH 1 P CONECT CA 4 OP CB C HA CONECT CB 4 CA CG 1HB 2HB 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 OE OS CONECT CS 4 OS 1HS 2HS 3HS 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 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT HNV 1 NV CONECT HAV 1 CAV CONECT HBV 1 CBV CONECT 1HV1 1 CV1 CONECT 2HV1 1 CV1 CONECT 3HV1 1 CV1 CONECT 1HV2 1 CV2 CONECT 2HV2 1 CV2 CONECT 3HV2 1 CV2 CONECT HNL 1 NL CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT 1HS 1 CS CONECT 2HS 1 CS CONECT 3HS 1 CS END HET PP5 70 HETNAM PP5 METHYL (2S)-[1-((N-(NAPHTHALENEACETYL))-L-VALYL) HETNAM 2 PP5 AMINOMETHYL)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 1H11 2H11 CONECT C12 3 OI C11 NV CONECT C13 4 C8 C14 1H13 2H13 CONECT C14 4 C13 NL P H14 CONECT NV 3 C12 CAV HNV CONECT CAV 4 NV CV CBV HAV CONECT CV 3 CAV NL OV CONECT OV 1 CV CONECT CBV 4 CAV CV1 CV2 HBV CONECT CV1 4 CBV 1HV1 2HV1 3HV1 CONECT CV2 4 CBV 1HV2 2HV2 3HV2 CONECT NL 3 C14 CV HNL CONECT P 4 C14 O OH OP CONECT O 1 P CONECT OH 1 P CONECT CA 4 OP CB C HA CONECT CB 4 CA CG 1HB 2HB 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 OE OS CONECT CS 4 OS 1HS 2HS 3HS 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 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H14 1 C14 CONECT HNV 1 NV CONECT HAV 1 CAV CONECT HBV 1 CBV CONECT 1HV1 1 CV1 CONECT 2HV1 1 CV1 CONECT 3HV1 1 CV1 CONECT 1HV2 1 CV2 CONECT 2HV2 1 CV2 CONECT 3HV2 1 CV2 CONECT HNL 1 NL CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT 1HS 1 CS CONECT 2HS 1 CS CONECT 3HS 1 CS END HET PP6 71 HETNAM PP6 METHYL[CYCLO-7[(2R)-((N-VALYL)AMINO)-2-(HYDROXYL-(1S)- HETNAM 2 PP6 1-METHYLOXYCARBONYL-2-PHENYLETHOXY)PHOSPHINYLOXY- HETNAM 3 PP6 ETHYL]-1-NAPHTHALENEACETAMIDE] FORMUL PP6 C29 H32 N2 O7 P1 1- RESIDUE PP7 91 CONECT NV2 3 HV2 CV6 CV5 CONECT CV1 41HV1 CV2 CV5 2HV1 CONECT CV6 4 NV2 HV6 CV7 CR CONECT CV2 4 CV1 CV3 CV4 HCV2 CONECT CV7 4 CV6 CV8 CV9 HCV7 CONECT CV3 4 CV2 1HV3 2HV3 3HV3 CONECT CV8 4 CV7 1HV8 2HV8 3HV8 CONECT CV4 4 CV2 1HV4 3HV4 2HV4 CONECT CV9 4 CV7 1HV9 2HV9 3HV9 CONECT CV5 3 NV2 CV1 OV1 CONECT CR 3 CV6 OV2 N1 CONECT OV1 1 CV5 CONECT OV2 1 CR CONECT N1 3 CR H1 C1 CONECT C1 4 N1 H1A C2 C3 CONECT C2 4 C1 1HC2 2HC2 C4 CONECT C4 3 C2 O2 N2 CONECT O2 1 C4 CONECT N2 3 C4 H2 CB CONECT CB 4 N2 1HCB 2HCB CG CONECT C3 3 C1 O1 NL CONECT O1 1 C3 CONECT NL 3 C3 HL CAL CONECT CAL 4 NL HAL CBL P CONECT CBL 4 CAL CGL 1HBL 2HBL CONECT CGL 4 CBL HGL CL1 CL2 CONECT CL1 4 CGL 1HL1 3HL1 2HL1 CONECT CL2 4 CGL 1HL2 3HL2 2HL2 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 HC5 C6 CT CONECT C6 4 C5 1HC6 2HC6 CE2 CONECT C7 4 H7A H7B H7C OT1 CONECT CE2 3 C6 CZ CD2 CONECT CZ 3 CE2 HZ CE1 CONECT CD2 3 CE2 HD2 CG CONECT CE1 3 CZ HE1 CD1 CONECT CD1 3 CE1 HD1 CG 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 1HV1 1 CV1 CONECT HV6 1 CV6 CONECT 1HV3 1 CV3 CONECT 1HV8 1 CV8 CONECT 1HV4 1 CV4 CONECT 1HV9 1 CV9 CONECT H1 1 N1 CONECT H1A 1 C1 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT H2 1 N2 CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT HL 1 NL CONECT HAL 1 CAL CONECT 1HBL 1 CBL CONECT 2HBL 1 CBL CONECT HGL 1 CGL CONECT 1HL1 1 CL1 CONECT 1HL2 1 CL2 CONECT HC5 1 C5 CONECT 1HC6 1 C6 CONECT 2HC6 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 CONECT 2HV3 1 CV3 CONECT 3HV3 1 CV3 CONECT 3HV4 1 CV4 CONECT 2HV4 1 CV4 CONECT HCV2 1 CV2 CONECT 2HV9 1 CV9 CONECT 3HV9 1 CV9 CONECT 2HV8 1 CV8 CONECT 3HV8 1 CV8 CONECT HCV7 1 CV7 CONECT HO3 1 O3 CONECT 3HL1 1 CL1 CONECT 2HL1 1 CL1 CONECT 3HL2 1 CL2 CONECT 2HL2 1 CL2 CONECT 2HV1 1 CV1 END HET PP7 91 HETNAM PP7 METHYL CYCLO[(2S)-2-[[(1R)-1-(N-(L-N-(3- HETNAM 2 PP7 METHYLBUTANOYL)VALYL-L-ASPARTYL)AMINO)-3-METHYLBUTYL] HETNAM 3 PP7 HYDROXYPHOSPHINYLOXY]-3-(3-AMINOMETHYL)PHENYLPROPANOATE FORMUL PP7 C30 H47 N4 O9 P1 RESIDUE PP8 90 CONECT NV2 3 CV6 CV5 2HNV CONECT CV1 4 CV2 CV5 1HV1 2HV1 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 1HV3 2HV3 3HV3 CONECT CV8 4 CV7 1HV8 2HV8 3HV8 CONECT CV4 4 CV2 1HV4 2HV4 3HV4 CONECT CV9 4 CV7 1HV9 2HV9 3HV9 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 1H2 2H2 CONECT C4 3 C2 O2 N2 CONECT O2 1 C4 CONECT N2 3 C4 1HN2 2HN2 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 1HBL 2HBL CONECT CGL 4 CBL CL1 CL2 HGL CONECT CL1 4 CGL 1HL1 2HL1 3HL1 CONECT CL2 4 CGL 1HL2 2HL2 3HL2 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 1H6 2H6 CONECT C7 4 OT1 1H7 2H7 3H7 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 2HNV 1 NV2 CONECT 1HV1 1 CV1 CONECT 2HV1 1 CV1 CONECT HV6 1 CV6 CONECT HV2 1 CV2 CONECT HV7 1 CV7 CONECT 1HV3 1 CV3 CONECT 2HV3 1 CV3 CONECT 3HV3 1 CV3 CONECT 1HV8 1 CV8 CONECT 2HV8 1 CV8 CONECT 3HV8 1 CV8 CONECT 1HV4 1 CV4 CONECT 2HV4 1 CV4 CONECT 3HV4 1 CV4 CONECT 1HV9 1 CV9 CONECT 2HV9 1 CV9 CONECT 3HV9 1 CV9 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HNL 1 NL CONECT HAL 1 CAL CONECT 1HBL 1 CBL CONECT 2HBL 1 CBL CONECT HGL 1 CGL CONECT 1HL1 1 CL1 CONECT 2HL1 1 CL1 CONECT 3HL1 1 CL1 CONECT 1HL2 1 CL2 CONECT 2HL2 1 CL2 CONECT 3HL2 1 CL2 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 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- HETNAM 3 PP8 PHENYLPROPANOIC 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 N A 3 C1A C4A HNA 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 1HMA 2HMA 3HMA CONECT CAA 4 C2A CBA 1HAA 2HAA CONECT CBA 4 CAA CGA 1HBA 2HBA CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT N B 2 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 1HMB 2HMB 3HMB CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB 1HBB 2HBB CONECT N C 3 C1C C4C HNC 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 1HMC 2HMC 3HMC CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC 1HBC 2HBC CONECT N D 2 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 1HMD 2HMD 3HMD CONECT CAD 4 C3D CBD 1HAD 2HAD CONECT CBD 4 CAD CGD 1HBD 2HBD 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 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT H2A 1 O2A CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT HAB 1 CAB CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT HAC 1 CAC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HBD 1 CBD CONECT 2HBD 1 CBD CONECT H2D 1 O2D CONECT HNA 1 N A CONECT HNC 1 N C END HET PP9 76 HETNAM PP9 PROTOPORPHYRIN IX FORMUL PP9 C34 H34 N4 O4 RESIDUE PPB 59 CONECT C3 4 C4 C2 1H3 2H3 CONECT C4 3 C3 C16 C24 CONECT N1 3 C2 C8 HN1 CONECT B1 3 C2 O1 O2 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 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 N5 C10 1H11 2H11 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 1H13 2H13 CONECT N6 3 C14 1HN6 2HN6 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 1H3 1 C3 CONECT 2H3 1 C3 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT HO1 1 O1 CONECT H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H5 1 C5 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1HN6 1 N6 CONECT 2HN6 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- HETNAM 2 PPB CARBONYL]-AMINO}-2-(3-CYANO-PHENYL)-ETHANEBORONIC ACID FORMUL PPB C23 H27 N4 O4 B1 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 1H5 2H5 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 PHO1 CONECT O2P 2 P PHO2 CONECT O3P 1 P CONECT PA 4 O1 O1A O2A C3A CONECT O1A 2 PA AHO1 CONECT O2A 1 PA CONECT PB 4 O1B O2B O3B C3A CONECT O1B 2 PB BHO1 CONECT O2B 1 PB CONECT O3B 2 PB BHO3 CONECT C3A 4 PA PB 1H3A 2H3A 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 1H5 1 C5 CONECT 2H5 1 C5 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT PHO1 1 O1P CONECT PHO2 1 O2P CONECT AHO1 1 O1A CONECT BHO1 1 O1B CONECT BHO3 1 O3B CONECT 1H3A 1 C3A CONECT 2H3A 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 1H2A 2H2A 3H2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N 1H4A 2H4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P 1H5A 2H5A CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT N 3 C4A CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB 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 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT HO3 1 O3 CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT H6 1 C6 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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- HETNAM 2 PPD YLMETHYLENE)-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 1H2A 2H2A 3H2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 NA 1H4A 2H4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 OP4 1H5A 2H5A CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P 2HOP CONECT OP3 2 P 3HOP CONECT NA 3 C4A CAA HNA CONECT CAA 4 NA CA CBA HAA CONECT CBA 4 CAA CGA 1HBA 2HBA CONECT CGA 4 CBA CDA 1HGA 2HGA CONECT CDA 3 CGA OE1 OE2 CONECT OE1 1 CDA CONECT OE2 2 CDA 2HOE CONECT CA 3 CAA OA OXT CONECT OA 1 CA CONECT OXT 2 CA HXT CONECT HN1 1 N1 CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT HO3 1 O3 CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT H6 1 C6 CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 2HOP 1 OP2 CONECT 3HOP 1 OP3 CONECT HNA 1 NA CONECT HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT 1HGA 1 CGA CONECT 2HGA 1 CGA CONECT 2HOE 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- HETNAM 2 PPE METHYL-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 HO4 1 O4 CONECT HO1 1 O1 CONECT HO2 1 O2 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 1H2A 2H2A 3H2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N4A 1H4A 2H4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 OP4 1H5A 2H5A CONECT OP4 2 C5A P CONECT P 4 OP4 OP3 OP2 OP1 CONECT OP1 1 P CONECT OP2 2 P 2HOP CONECT OP3 2 P 3HOP CONECT N4A 3 C4A HN4 CAI CONECT CAI 4 N4A CBC CBI HAI CONECT CBC 3 CAI O2B O3B CONECT O2B 1 CBC CONECT O3B 2 CBC 3HOB CONECT CBI 3 CAI HBI CGI CONECT CGI 3 CBI HGI OET CONECT OET 2 CGI CEI CONECT CEI 4 OET CFI 1HEI 2HEI CONECT CFI 4 CEI NI 1HFI 2HFI CONECT NI 3 CFI 1HNI 2HNI CONECT HBI 1 CBI CONECT HGI 1 CGI CONECT HN4 1 N4A CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT HO3 1 O3 CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT H6 1 C6 CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 2HOP 1 OP2 CONECT 3HOP 1 OP3 CONECT HAI 1 CAI CONECT 3HOB 1 O3B CONECT 1HEI 1 CEI CONECT 2HEI 1 CEI CONECT 1HFI 1 CFI CONECT 2HFI 1 CFI CONECT 1HNI 1 NI CONECT 2HNI 1 NI END HET PPG 48 HETNAM PPG 4-(2-AMINO-ETHOXY)-2-[(3-HYDROXY-2-METHYL-5- HETNAM 2 PPG PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-AMINO]-BUT-3- HETNAM 3 PPG ENOIC ACID FORMUL PPG C14 H22 N3 O8 P1 RESIDUE PPH 24 CONECT N 3 CA 1HN 2HN CONECT CA 4 N P CB HA CONECT P 4 CA O1P O2P H CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT CB 4 CA CG 1HB 2HB 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 P CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT 2HOP 1 O2P 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 1H2 2H2 CONECT C3 4 C2 1H3 2H3 3H3 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT HO2 1 O2 END HET PPI 11 HETNAM PPI PROPANOIC ACID FORMUL PPI C3 H6 O2 RESIDUE PPJ 39 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C6 3 N1 C5 HC6 CONECT C2A 4 C2 1H2A 2H2A 3H2A 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 1H5A 2H5A CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 1 P CONECT OP3 1 P CONECT CA 3 N CB C CONECT CB 3 CA CG HCB CONECT C 3 CA O OXT CONECT CG 4 CB CD OGL HCG CONECT CD 4 CG 1HC 2HC 3HC CONECT O 1 C CONECT OXT 2 C HXT CONECT OGL 2 CG HGL CONECT HC6 1 C6 CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT HO3 1 O3 CONECT H4A 1 C4A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT HCB 1 CB CONECT HCG 1 CG CONECT 1HC 1 CD CONECT 2HC 1 CD CONECT 3HC 1 CD CONECT HXT 1 OXT CONECT HGL 1 OGL END HET PPJ 39 HETNAM PPJ N-(HYDROXY{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL] HETNAM 2 PPJ PYRIDIN-4-YL}METHYL)NORVALINE FORMUL PPJ C13 H15 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 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 N1 C5 1H6 2H6 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' 1H2' 2H2' 3H2' CONECT C3' 4 C1' 1H3' 2H3' 3H3' CONECT C4' 4 C1' 1H4' 2H4' 3H4' CONECT HN1 1 N1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HN 1 N CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 3H2' 1 C2' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 3H3' 1 C3' CONECT 1H4' 1 C4' CONECT 2H4' 1 C4' CONECT 3H4' 1 C4' END HET PPL 33 HETNAM PPL PIPERIDINE-2-CARBOXYLIC ACID TERT-BUTYLAMIDE FORMUL PPL C10 H20 N2 O1 RESIDUE PPM 9 CONECT CM 3 P 1HM 2HM CONECT P 4 CM O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P END HET PPM 9 HETNAM PPM PHOSPHONOMETHYL GROUP FORMUL PPM C1 H4 O3 P1 RESIDUE PPN 25 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG 1HB 2HB 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT 1HB 1 CB CONECT 2HB 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 1HC9 2HC9 CONECT C4 3 C5 C9 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 HC2 CONECT N1 2 C6 C2 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT HC2 1 C2 CONECT HO6 1 O6 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 1H1 2H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C1' 1H3 2H3 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 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 1HNP 2HNP CONECT CAP 4 NP CBP CP HAP CONECT CBP 4 CAP CGP 1HBP 2HBP CONECT CGP 4 CBP PDP 1HGP 2HGP CONECT PDP 4 CGP CEP OEA OEB CONECT CEP 4 PDP 1HEP 2HEP 3HEP 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 HTP 1 OTP CONECT 1HNP 1 NP CONECT 2HNP 1 NP CONECT 1HBP 1 CBP CONECT 2HBP 1 CBP CONECT 1HGP 1 CGP CONECT 2HGP 1 CGP CONECT HEB 1 OEB CONECT 1HEP 1 CEP CONECT 2HEP 1 CEP CONECT 3HEP 1 CEP CONECT HAP 1 CAP 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 OH2' CONECT C2 3 C1 C3 O2 CONECT C3 4 C2 P 1H3 2H3 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 H2P 1 O2P CONECT H3P 1 O3P CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT OH2' 1 O2' 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 PHO5 CONECT O5* 2 P2 C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN6 2HN6 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 PHO1 CONECT O2P 2 P1 PHO2 CONECT O3P 1 P1 CONECT HO1 1 OS1 CONECT PHO5 1 O5P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H8 1 C8 CONECT H2* 1 C2* CONECT *HO2 1 O2* CONECT H3* 1 C3* CONECT PHO1 1 O1P CONECT PHO2 1 O2P CONECT H2 1 C2 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 1HA 2HA CONECT C 3 CA OT1 OT2 CONECT OT1 1 C CONECT OT2 2 C HO2 CONECT CB 4 CA CG 1HB 2HB 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 1HH 2HH 3HH CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT HO2 1 OT2 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HH 1 CH CONECT 2HH 1 CH CONECT 3HH 1 CH CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 END HET PPT 24 HETNAM PPT 3-(P-TOLYL)PROPIONIC ACID FORMUL PPT C10 H12 O2 RESIDUE PPU 68 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT N 3 CA 1HN 2HN CONECT CA 4 N C CB HA CONECT C 3 CA O N3* CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB 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 1HM 2HM 3HM CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* N3* C2* H3* CONECT N3* 3 C C3* 3HN* 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 1H9 2H9 3H9 CONECT C10 4 N6 1H10 2H10 3H10 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT C4 3 N9 C5 N3 CONECT N3 2 C2 C4 CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 3HN* 1 N3* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT *HO2 1 O2* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P 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 O5* O1P O3P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT N9 3 C1* N8 C4 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 1HN2 2HN2 CONECT N1 3 C2 HN1 C6 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT C5 3 C4 C6 C7 CONECT N8 2 N9 C7 CONECT C7 3 C5 N8 H7 CONECT C2* 4 C3* 1H2* 2H2* C1* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* H3T CONECT O3P 2 P 3HOP CONECT H3T 1 O3* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT H7 1 C7 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN1 1 N1 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 1HN1 2HN1 CONECT C2 4 N1 C3 C10 H2 CONECT C3 4 C2 C4 1H3 2H3 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 1H13 2H13 CONECT C14 4 N12 C15 C17 H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C13 C15 1H16 2H16 CONECT C17 3 C14 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 C20 H19 CONECT C20 4 N19 C30 1H20 2H20 CONECT C30 4 C20 N27 1H30 2H30 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 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H19 1 N19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H30 1 C30 CONECT 2H30 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)- HETNAM 2 PPX ETHYL]-AMINE FORMUL PPX C21 H27 N5 O2 RESIDUE PPY 20 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 3 C1 C3 O3 CONECT O3 1 C2 CONECT C3 4 C2 C1' 1H3 2H3 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 1H3 1 C3 CONECT 2H3 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 1H6 2H6 CONECT C7 4 C61 O8 1H7 2H7 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 1H6 1 C61 CONECT 2H6 1 C61 CONECT 1H7 1 C7 CONECT 2H7 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 1HN2 2HN2 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN9 1 N9 CONECT H8 1 C8 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- HETNAM 2 PQ0 5-CARBONITRILE FORMUL PQ0 C7 H5 N5 O1 RESIDUE PQ1 44 CONECT P 4 O5* O3P O1P O2P CONECT O3P 2 P 3HOP CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* H4* O4* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* C2* H1* N9 CONECT N9 3 C1* C8 C4 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 1HN2 2HN2 CONECT N1 3 C2 HN1 C6 CONECT C6 3 N1 C5 O6 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 1H10 2H10 N11 CONECT N11 3 C10 1H11 2H11 CONECT C2* 4 C1* O2* H1 C3* CONECT O2* 2 C2* H2* CONECT C3* 4 C4* C2* H3* O3* CONECT O3* 2 C3* H2 CONECT O1P 1 P CONECT H2* 1 O2* CONECT H1 1 C2* CONECT H3* 1 C3* CONECT H2 1 O3* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN1 1 N1 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 N11 CONECT 2H11 1 N11 CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P END HET PQ1 44 HETNAM PQ1 PHOSPHORIC ACID MONO-[5-(2-AMINO-5-AMINOMETHYL-4-OXO- HETNAM 2 PQ1 3,5-DIHYDRO-4H-PYRIDO[2,3-D]PYRIMIDIN-8-YL)-3,4- HETNAM 3 PQ1 DIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHYL] ESTER FORMUL PQ1 C12 H18 N5 O8 P1 RESIDUE PQ9 109 CONECT C1 3 C10 C2 O1 CONECT O1 1 C1 CONECT C2 3 C1 C11 C3 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 1H6 2H6 3H6 CONECT C9 4 C10 1H9 2H9 3H9 CONECT C10 3 C1 C5 C9 CONECT C11 4 C2 C12 1H11 2H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C15 C14 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C13 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C20 C19 CONECT C19 4 C18 1H19 2H19 3H19 CONECT C20 4 C18 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C25 C24 CONECT C24 4 C23 1H24 2H24 3H24 CONECT C25 4 C23 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C30 C29 CONECT C29 4 C28 1H29 2H29 3H29 CONECT C30 4 C28 C31 1H30 2H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C35 C34 CONECT C34 4 C33 1H34 2H34 3H34 CONECT C35 4 C33 C36 1H35 2H35 CONECT C36 4 C35 C37 1H36 2H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C40 C39 CONECT C39 4 C38 1H39 2H39 3H39 CONECT C40 4 C38 C41 1H40 2H40 CONECT C41 4 C40 C42 1H41 2H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 C45 CONECT C44 4 C43 1H44 2H44 3H44 CONECT C45 4 C43 1H45 2H45 3H45 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 1 C45 CONECT H42 1 C42 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT H37 1 C37 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT H32 1 C32 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H3 1 C3 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 END HET PQ9 109 HETNAM PQ9 5-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27- HETNAM 2 PQ9 HEPTAMETHYLOCTACOSA-2,6,10,14,18,22,26-HEPTAENYL]-2,3- HETNAM 3 PQ9 DIMETHYLBENZO-1,4-QUINONE FORMUL PQ9 C43 H64 O2 RESIDUE PQA 49 CONECT N1 3 C2 1HN1 2HN1 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 C13 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C12 F11 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 C28 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C28 O21 CONECT O21 2 C20 C22 CONECT C22 4 O21 C27 C23 H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 N25 1H24 2H24 CONECT N25 3 C24 C26 H25 CONECT C26 4 N25 C27 1H26 2H26 CONECT C27 4 C22 C26 1H27 2H27 CONECT C28 3 C16 C20 H28 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H28 1 C28 CONECT H22 1 C22 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H25 1 N25 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 END HET PQA 49 HETNAM PQA [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL][3- HETNAM 2 PQA (PIPERIDIN-4-YLOXY)PHENYL]METHANONE FORMUL PQA C21 H21 N4 O2 F1 RESIDUE PQB 45 CONECT N1 3 C2 1HN1 2HN1 CONECT C2 3 N1 C3 N6 CONECT C3 3 C2 C14 C4 CONECT C4 3 C3 N5 H4 CONECT N5 2 C4 N6 CONECT N6 3 C2 N5 C7 CONECT C7 3 N6 C13 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C12 F11 CONECT F11 1 C10 CONECT C12 3 C10 C13 H12 CONECT C13 3 C7 C12 H13 CONECT C14 3 C3 C16 O15 CONECT O15 1 C14 CONECT C16 3 C14 C28 C17 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 1H22 2H22 CONECT C23 4 C22 C26 O25 H23 CONECT O25 2 C23 H25 CONECT C26 4 C23 O27 1H26 2H26 CONECT O27 2 C26 H27 CONECT C28 3 C16 C20 H28 CONECT H27 1 O27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H23 1 C23 CONECT H25 1 O25 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H28 1 C28 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H8 1 C8 END HET PQB 45 HETNAM PQB [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)- HETNAM 2 PQB 2,3-DIHYDROXYPROPYL]OXY}PHENYL)METHANONE FORMUL PQB C19 H18 N3 O4 F1 RESIDUE PQE 97 CONECT O47 2 C68 HO47 CONECT C68 4 O47 C52 1H68 2H68 CONECT C52 4 C68 O70 1H52 2H52 CONECT O70 2 C52 C55 CONECT C55 4 O70 C58 1H55 2H55 CONECT C58 4 C55 O71 1H58 2H58 CONECT O71 2 C58 C61 CONECT C61 4 O71 C62 1H61 2H61 CONECT C62 4 C61 C63 1H62 2H62 CONECT C63 4 C62 C66 1H63 2H63 CONECT C66 4 C63 C67 1H66 2H66 CONECT C67 4 C66 O72 1H67 2H67 CONECT O72 2 C67 C65 CONECT C65 4 O72 C64 1H65 2H65 CONECT C64 4 C65 O73 1H64 2H64 CONECT O73 2 C64 C60 CONECT C60 4 O73 C59 1H60 2H60 CONECT C59 4 C60 O74 1H59 2H59 CONECT O74 2 C59 C57 CONECT C57 4 O74 C56 1H57 2H57 CONECT C56 4 C57 O75 1H56 2H56 CONECT O75 2 C56 C54 CONECT C54 4 O75 C53 1H54 2H54 CONECT C53 4 C54 O76 1H53 2H53 CONECT O76 2 C53 C51 CONECT C51 4 O76 C50 1H51 2H51 CONECT C50 4 C51 C49 1H50 2H50 CONECT C49 4 C50 C48 1H49 2H49 CONECT C48 4 C49 C47 1H48 2H48 CONECT C47 4 C48 C46 1H47 2H47 CONECT C46 4 C47 C45 1H46 2H46 CONECT C45 4 C46 C44 1H45 2H45 CONECT C44 4 C45 C43 1H44 2H44 CONECT C43 4 C44 C42 1H43 2H43 CONECT C42 4 C43 C41 1H42 2H42 CONECT C41 4 C42 C40 1H41 2H41 CONECT C40 4 C41 1H40 2H40 3H40 CONECT HO47 1 O47 CONECT 1H68 1 C68 CONECT 2H68 1 C68 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT 1H55 1 C55 CONECT 2H55 1 C55 CONECT 1H58 1 C58 CONECT 2H58 1 C58 CONECT 1H61 1 C61 CONECT 2H61 1 C61 CONECT 1H62 1 C62 CONECT 2H62 1 C62 CONECT 1H63 1 C63 CONECT 2H63 1 C63 CONECT 1H66 1 C66 CONECT 2H66 1 C66 CONECT 1H67 1 C67 CONECT 2H67 1 C67 CONECT 1H65 1 C65 CONECT 2H65 1 C65 CONECT 1H64 1 C64 CONECT 2H64 1 C64 CONECT 1H60 1 C60 CONECT 2H60 1 C60 CONECT 1H59 1 C59 CONECT 2H59 1 C59 CONECT 1H57 1 C57 CONECT 2H57 1 C57 CONECT 1H56 1 C56 CONECT 2H56 1 C56 CONECT 1H54 1 C54 CONECT 2H54 1 C54 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 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 1H2M 2H2M 3H2M 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 1H11 2H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C13 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 1H19 2H19 3H19 CONECT C20 4 C18 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 1H24 2H24 3H24 CONECT C25 4 C23 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 1H29 2H29 3H29 CONECT C30 4 C28 1H30 2H30 3H30 CONECT 1H2M 1 C2M CONECT 2H2M 1 C2M CONECT 3H2M 1 C2M CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 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 C1A C2 HN1 CONECT C2 3 N1 C3 C2X CONECT C2X 3 C2 O2A O2B CONECT O2A 1 C2X CONECT O2B 2 C2X 2HOB CONECT C3 3 C2 C3A H3 CONECT C3A 3 C3 C1A C4 CONECT C1A 3 N1 C3A C9A CONECT C4 3 C3A C5 O4 CONECT O4 1 C4 CONECT C5 3 C4 C6A O5 CONECT O5 1 C5 CONECT C6A 3 C5 N6 C9A CONECT N6 2 C6A C7 CONECT C7 3 N6 C8 C7X CONECT C7X 3 C7 O7A O7B CONECT O7A 1 C7X CONECT O7B 2 C7X 7HOB CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C9A C9X CONECT C9X 3 C9 O9A O9B CONECT O9A 1 C9X CONECT O9B 2 C9X 9HOB CONECT C9A 3 C1A C6A C9 CONECT HN1 1 N1 CONECT 2HOB 1 O2B CONECT H3 1 C3 CONECT 7HOB 1 O7B CONECT H8 1 C8 CONECT 9HOB 1 O9B END HET PQQ 30 HETNAM PQQ PYRROLOQUINOLINE QUINONE FORMUL PQQ C14 H6 N2 O8 RESIDUE PR 1 CONECT PR 0 END HET PR 1 HETNAM PR PRASEODYMIUM ION FORMUL PR PR1 3+ RESIDUE PR0 27 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 4 CA OR CM HC CONECT OR 2 C HOR CONECT CB 4 CA CG 1HB 2HB 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 1HB 1 CB CONECT 2HB 1 CB CONECT HC 1 C 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 CONECT HOR 1 OR 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 1H1 CONECT C2 3 C1 C3 1H2 CONECT C3 3 C2 C4 O44 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 1H5 CONECT C6 3 C1 C5 C10 CONECT C10 3 C6 N11 N12 CONECT N11 2 C10 1H11 CONECT N12 3 C10 1H12 2H12 CONECT C13 4 C4 N28 1H13 2H13 CONECT O44 2 C3 1H44 CONECT C16 3 C17 C21 S27 CONECT C17 3 C16 C18 1H17 CONECT C18 3 C17 C19 1H18 CONECT C19 3 C18 N20 1H19 CONECT N20 2 C19 C21 CONECT C21 3 C16 N20 C25 CONECT C25 3 C21 C26 1H25 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 1H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 4 N28 C31 1H32 2H32 CONECT N37 3 C30 S38 1H37 CONECT S38 4 C26 N37 O39 O40 CONECT O39 1 S38 CONECT O40 1 S38 CONECT O41 1 C29 CONECT 1H19 1 C19 CONECT 1H18 1 C18 CONECT 1H17 1 C17 CONECT 1H25 1 C25 CONECT 1H37 1 N37 CONECT 1H30 1 C30 CONECT 1H31 1 C31 CONECT 1H32 1 C32 CONECT 2H31 1 C31 CONECT 2H32 1 C32 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H5 1 C5 CONECT 1H1 1 C1 CONECT 1H2 1 C2 CONECT 1H11 1 N11 CONECT 1H12 1 N12 CONECT 2H12 1 N12 CONECT 1H44 1 O44 END HET PR1 49 HETSYN PR1 RPR131247 HETNAM PR1 4-HYDROXY-3-[2-OXO-3-(THIENO[3,2-B]PYRIDINE-2- HETNAM 2 PR1 SULFONYLAMINO)-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 1H17 CONECT C18 3 C17 C19 1H18 CONECT C19 3 C18 N20 1H19 CONECT N20 2 C19 C21 CONECT C21 3 C16 N20 C25 CONECT C25 3 C21 C26 1H25 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 1H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 4 N28 C31 1H32 2H32 CONECT N37 3 C30 S38 1H37 CONECT S38 4 C26 N37 O39 O40 CONECT O39 1 S38 CONECT O40 1 S38 CONECT O41 1 C29 CONECT C1 4 N28 C28 1H1 2H1 CONECT C5 3 C2 C6 N29 CONECT C2 3 C5 C3 C27 CONECT C3 3 C2 C4 1H3 CONECT C4 3 C3 N5 1H4 CONECT N5 2 C4 C6 CONECT C6 3 C5 N5 1H6 CONECT C27 3 C2 C28 1H27 CONECT C28 3 C1 C27 N29 CONECT N29 3 C5 C28 H29 CONECT 1H19 1 C19 CONECT 1H18 1 C18 CONECT 1H17 1 C17 CONECT 1H25 1 C25 CONECT 1H37 1 N37 CONECT 1H30 1 C30 CONECT 1H31 1 C31 CONECT 1H32 1 C32 CONECT 2H31 1 C31 CONECT 2H32 1 C32 CONECT H29 1 N29 CONECT 1H6 1 C6 CONECT 1H4 1 C4 CONECT 1H3 1 C3 CONECT 1H27 1 C27 CONECT 1H1 1 C1 CONECT 2H1 1 C1 END HET PR2 46 HETSYN PR2 RPR208707 HETNAM PR2 THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [2-OXO-1-(1H- HETNAM 2 PR2 PYRROLO[2,3-C]PYRIDIN-2-YLMETHYL)-PYRROLIDIN-3-YL]- HETNAM 3 PR2 AMIDE FORMUL PR2 C19 H17 N5 O3 S2 RESIDUE PR3 23 CONECT N 3 CA 1HN 2HN CONECT CA 4 N C CB HA CONECT C 3 CA O H CONECT O 1 C CONECT CB 4 CA SG 1HB 2HB CONECT SG 2 CB SD CONECT SD 2 SG CE CONECT CE 4 SD CZ 1HE 2HE CONECT CZ 4 CE CH 1HZ 2HZ CONECT CH 4 CZ 1HH 2HH 3HH CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT H 1 C CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 1HZ 1 CZ CONECT 2HZ 1 CZ CONECT 1HH 1 CH CONECT 2HH 1 CH CONECT 3HH 1 CH END HET PR3 23 HETNAM PR3 S,S-PROPYLTHIOCYSTEINE FORMUL PR3 C6 H13 N1 O1 S2 RESIDUE PR5 35 CONECT P 4 O5* O3P O1P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* H4* C3* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* C2* H1* N9 CONECT C3* 4 C4* C2* H3* O3* CONECT O3* 2 C3* H3T CONECT C2* 4 C1* C3* O2* H2* CONECT O2* 2 C2* 2HO* CONECT N9 3 C1* C8 C4 CONECT C4 3 N9 C5 N3 CONECT C8 3 N9 H8 N7 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 O3P 2 P 3HOP CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H8 1 C8 CONECT H3 1 C2 CONECT H6 1 C6 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 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C1' 1H3 2H3 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 1HN 2HN 3HN CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT 1HN 1 N CONECT 2HN 1 N CONECT 3HN 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 C4 O3 CONECT O3 1 C3 CONECT C4 4 C3 C5 C10 O4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 3 C5 C7 C20 CONECT C7 3 C6 C8 H7 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 O9 CONECT O9 2 C9 HO9 CONECT C10 4 C1 C4 C9 H10 CONECT C11 4 C9 C12 C18 H11 CONECT C12 4 C11 C13 O12 H12 CONECT O12 2 C12 2HO1 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 1H16 2H16 3H16 CONECT C17 4 C15 1H17 2H17 3H17 CONECT C18 4 C11 1H18 2H18 3H18 CONECT C19 4 C2 1H19 2H19 3H19 CONECT C20 4 C6 O20 1H20 2H20 CONECT O20 2 C20 0HO2 CONECT OA1 2 C13 CA1 CONECT CA1 3 OA1 OA2 CA2 CONECT OA2 1 CA1 CONECT CA2 4 CA1 1HA2 2HA2 3HA2 CONECT H1 1 C1 CONECT HO4 1 O4 CONECT 1H5 1 C5 CONECT 2H5 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 2HO1 1 O12 CONECT H14 1 C14 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 0HO2 1 O20 CONECT 1HA2 1 CA2 CONECT 2HA2 1 CA2 CONECT 3HA2 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 CH11 CONECT C12 3 C7 C11 CH12 CONECT N13 3 C9 C14 NH13 CONECT C14 3 N13 C15 C19 CONECT C15 3 C14 C16 CH15 CONECT C16 3 C15 C17 N21 CONECT C17 3 C16 C18 CH17 CONECT C18 3 C17 C19 CH18 CONECT C19 3 C14 C18 C20 CONECT C20 4 C19 1H20 2H20 3H20 CONECT N21 3 C16 C22 NH21 CONECT C22 3 N21 C23 O29 CONECT C23 3 C22 C25 C29 CONECT C25 3 C23 C26 CH25 CONECT C26 3 C25 C27 CH26 CONECT C27 3 C26 N28 CH27 CONECT N28 2 C27 C29 CONECT C29 3 C23 N28 CH29 CONECT O29 1 C22 CONECT CH29 1 C29 CONECT CH27 1 C27 CONECT CH26 1 C26 CONECT CH25 1 C25 CONECT NH21 1 N21 CONECT CH15 1 C15 CONECT CH17 1 C17 CONECT CH18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT NH13 1 N13 CONECT CH11 1 C11 CONECT CH12 1 C12 CONECT HC6 1 C6 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC4 1 C4 END HET PRC 47 HETNAM PRC N-[4-METHYL-3-[[4-(3-PYRIDINYL)-2-PYRIMIDINYL]AMINO] HETNAM 2 PRC PHENYL]-3-PYRIDINECARBOXAMIDE FORMUL PRC C22 H18 N6 O1 RESIDUE PRD 45 CONECT C4A 3 C8A C5* C4* CONECT C8A 3 C4A N1* N8* CONECT N1* 2 C8A C2* CONECT N8* 2 C8A C7* CONECT C7* 3 N8* C6* H7* CONECT C6* 3 C7* N6* C5* CONECT N6* 3 C6* C61 C7' CONECT C61 4 N6* 1HC6 2HC6 3HC6 CONECT C5* 3 C4A C6* H5* CONECT C4* 3 C4A N4* N3* CONECT N4* 3 C4* 1HN4 2HN4 CONECT N3* 2 C4* C2* CONECT C2* 3 N1* N3* N2* CONECT N2* 3 C2* 1HN2 2HN2 CONECT C7' 4 N6* C1' 1HC7 2HC7 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' 1HC2 2HC2 3HC2 CONECT O5' 2 C5' C51 CONECT C51 4 O5' 1HC5 2HC5 3HC5 CONECT 1HN2 1 N2* CONECT 2HN2 1 N2* CONECT 1HN4 1 N4* CONECT 2HN4 1 N4* CONECT H7* 1 C7* CONECT 1HC6 1 C61 CONECT 2HC6 1 C61 CONECT 3HC6 1 C61 CONECT H5* 1 C5* CONECT 1HC7 1 C7' CONECT 2HC7 1 C7' CONECT HC6' 1 C6' CONECT 1HC2 1 C21 CONECT 2HC2 1 C21 CONECT 3HC2 1 C21 CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT 1HC5 1 C51 CONECT 2HC5 1 C51 CONECT 3HC5 1 C51 END HET PRD 45 HETNAM PRD N6-(2,5-DIMETHOXY-BENZYL)-N6-METHYL-PYRIDO[2,3-D] HETNAM 2 PRD PYRIMIDINE-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 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 1O7 2O7 CONECT 1O7 1 C7 CONECT 2O7 2 C7 2HO7 CONECT C8 4 C1 C1' 1H8 2H8 CONECT C1' 3 C8 C2' O1' CONECT O1' 1 C1' CONECT C2' 3 C1' 1O2' 2O2' CONECT 1O2' 1 C2' CONECT 2O2' 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 1H8 1 C8 CONECT 2H8 1 C8 CONECT 2HO7 12O7 CONECT 'HO2 12O2' END HET PRE 26 HETNAM PRE PREPHENIC ACID FORMUL PRE C10 H10 O6 RESIDUE PRF 22 CONECT N1 3 C2 C6 1H9 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 1H10 2H10 CONECT N11 3 C10 1H11 2H11 CONECT C8 3 C7 N9 1H8 CONECT N9 3 C4 C8 1HN9 CONECT N2 3 C2 1HN2 2HN2 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1H9 1 N1 CONECT 1H8 1 C8 CONECT 1HN9 1 N9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 N11 CONECT 2H11 1 N11 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* C3* O2* H2* CONECT O2* 2 C2* *HO2 CONECT C3* 4 C2* C4* O3* H3* CONECT O3* 2 C3* *HO3 CONECT C4* 4 C3* C5* O4* H4* CONECT O4* 2 C1* C4* CONECT C5* 4 C4* O5* 1H5* 2H5* 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 1H5* 1 C5* CONECT 2H5* 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 1HCB 2HCB CONECT CG 4 CB CD 1HCG 2HCG CONECT C 3 OT1 CA THO' CONECT OT1 1 C CONECT N 3 CD CA HN CONECT CD 4 CG N 1HCD 2HCD CONECT CA 4 CB C N AHC CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT 1HCG 1 CG CONECT 2HCG 1 CG CONECT AHC 1 CA CONECT 1HCD 1 CD CONECT 2HCD 1 CD CONECT HN 1 N CONECT THO' 1 C 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 1HNF 2HNF CONECT N16 3 C6 1HNG 2HNG 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 1HNF 1 N15 CONECT 2HNF 1 N15 CONECT 1HNG 1 N16 CONECT 2HNG 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 1H36 2H36 CONECT N37 3 C27 1H37 2H37 CONECT C41 4 N23 C42 1H41 2H41 CONECT C42 4 C41 C43 1H42 2H42 CONECT C43 4 C42 N44 1H43 2H43 CONECT N44 4 C43 C44 C46 C47 CONECT C44 4 N44 C45 1H44 2H44 CONECT C45 4 C44 1H45 2H45 3H45 CONECT C46 4 N44 1H46 2H46 3H46 CONECT C47 4 N44 C48 1H47 2H47 CONECT C48 4 C47 1H48 2H48 3H48 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 1 C45 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 3H46 1 C46 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 3H48 1 C48 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H16 1 C16 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT 1H37 1 N37 CONECT 2H37 1 N37 CONECT 1H36 1 N36 CONECT 2H36 1 N36 END HET PRM 65 HETSYN PRM PROPIDIUM HETNAM PRM 3,8-DIAMINO-5[3-(DIETHYLMETHYLAMMONIO)PROPYL]-6- HETNAM 2 PRM PHENYLPHENANTHRIDINIUM 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* 1H2* 2H2* CONECT C3* 4 C2* C4* O3* H3* CONECT O3* 2 C3* HO3* CONECT C4* 4 C3* C5* O4* H4* CONECT O4* 2 C1* C4* 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 2HOP CONECT O3P 2 P 3HOP CONECT H2 1 C2 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT HO3* 1 O3* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P END HET PRN 34 HETNAM PRN PURINE 2'-DEOXYRIBO-5'-MONOPHOSPHATE FORMUL PRN C10 H13 N4 O6 P1 RESIDUE PRO 18 CONECT N 4 CA CD HT1 HT2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 N CG 1HD 2HD CONECT OXT 2 C HXT CONECT HT1 1 N CONECT HT2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT HXT 1 OXT END HET PRO 18 HETNAM PRO PROLINE FORMUL PRO C5 H10 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 1H5 2H5 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 2HOP CONECT O3P 2 P 3HOP CONECT PA 4 O1 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PB 3HOB CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 3HOB 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 HN2 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 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C8 H4 CONECT C5 4 CA C8 1H5 2H5 CONECT C8 3 C4 C5 C9 CONECT C9 3 N1 C8 H9 CONECT C10 4 N1 1H10 2H10 3H10 CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 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 HN CONECT CD 4 N SG 1HD 2HD CONECT CA 4 N CB C HA CONECT CB 4 CA SG 1HB 2HB CONECT SG 2 CD CB CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN 1 N CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 O3B O2G O3G CONECT O2G 1 PG CONECT O3G 1 PG CONECT O3B 2 PG PB CONECT PB 4 O3B O3A O1B O2B CONECT O1B 1 PB CONECT O2B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O5* O1A O2A CONECT O1A 1 PA CONECT O2A 1 PA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* H4* C3* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* H3* O3* C2* CONECT O3* 2 C3* H4 CONECT C2* 4 C3* C1* H2* O2* 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 N3 C5 CONECT C5 3 C4 N7 C6 CONECT N7 2 C8 C5 CONECT C6 3 C5 N1 N6 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 O14 C12 H11 CONECT C12 4 C11 O12 H1 C13 CONECT O12 2 C12 H12 CONECT C13 4 C12 H13 O13 C14 CONECT O13 2 C13 H2 CONECT O14 2 C11 C14 CONECT C14 4 C13 O14 H14 C15 CONECT C15 4 C14 1H15 2H15 O15 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 H12 1 O12 CONECT H1 1 C12 CONECT H13 1 C13 CONECT H2 1 O13 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H3 1 C2 CONECT H8 1 C8 CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H3* 1 C3* CONECT H4 1 O3* CONECT H2* 1 C2* CONECT H5 1 O2* CONECT HN6 1 N6 CONECT 1H15 1 C15 CONECT 2H15 1 C15 END HET PRT 63 HETNAM PRT PHOSPHORIBOSYL ATP FORMUL PRT C15 H19 N5 O20 P4 RESIDUE PRX 46 CONECT O2* 2 H2* C2* CONECT C2* 4 O2* H1 C1* C3* CONECT C1* 4 C2* H1* O4* N9 CONECT O4* 2 C1* C4* CONECT C4* 4 O4* H4* C5* C3* CONECT C5* 4 C4* 1H5* 2H5* O5* 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 1H1P 2H1P C2P CONECT C2P 4 C1P 1H2P 2H2P C3P CONECT C3P 4 C2P 1H3P 2H3P 3H3P CONECT C3* 4 C2* C4* H3* O3* CONECT O3* 2 C3* H2 CONECT N9 3 C1* C8 C4 CONECT C8 3 N9 H8 N7 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 H3 N1 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 1HN6 2HN6 CONECT H2* 1 O2* CONECT H1 1 C2* CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H2P 1 O2P CONECT 1H1P 1 C1P CONECT 2H1P 1 C1P CONECT 1H2P 1 C2P CONECT 2H2P 1 C2P CONECT 1H3P 1 C3P CONECT 2H3P 1 C3P CONECT 3H3P 1 C3P CONECT H3* 1 C3* CONECT H2 1 O3* CONECT H8 1 C8 CONECT H3 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 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 1HC4 2HC4 CONECT C5 3 C2 C8 HC5 CONECT N6 3 C2 1HN6 2HN6 CONECT C7 3 C3 C8 HC7 CONECT C8 3 C5 C7 HC8 CONECT C9 4 C4 C10 1HC9 2HC9 CONECT C10 4 C9 1H10 2H10 3H10 CONECT HC5 1 C5 CONECT HC8 1 C8 CONECT HC7 1 C7 CONECT HC3 1 C3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 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 2H21 1H21 CONECT C22 4 C21 C23 C24 H22 CONECT C23 4 C22 3H23 2H23 1H23 CONECT C24 4 C22 3H24 2H24 1H24 CONECT O31 2 C3 C31 CONECT C31 4 O31 3H31 2H31 1H31 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 2H21 1 C21 CONECT 1H21 1 C21 CONECT H22 1 C22 CONECT 3H23 1 C23 CONECT 2H23 1 C23 CONECT 1H23 1 C23 CONECT 3H24 1 C24 CONECT 2H24 1 C24 CONECT 1H24 1 C24 CONECT 3H31 1 C31 CONECT 2H31 1 C31 CONECT 1H31 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 1HB 2HB 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 1HB 1 CB CONECT 2HB 1 CB CONECT HC 1 C 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 CONECT HOS 1 OS 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 H3 N1 CONECT C3 3 C2 O5 O4 CONECT O4 1 C3 CONECT O5 2 C3 H4 CONECT N1 3 C2 H5 H6 CONECT O6 2 P1 C4 CONECT C4 4 O6 H7 H8 C5 CONECT C5 4 C4 H9 O9 C6 CONECT C6 4 C5 H10 H11 O7 CONECT O7 2 C6 C7 CONECT C7 3 O7 O8 C8 CONECT O8 1 C7 CONECT C8 4 C7 H12 H13 C9 CONECT C9 4 C8 H14 H15 C10 CONECT C10 4 C9 H16 H17 C11 CONECT C11 4 C10 H18 H19 C12 CONECT C12 4 C11 H20 H21 C13 CONECT C13 4 C12 H22 H23 C14 CONECT C14 4 C13 H24 H25 C15 CONECT C15 4 C14 H26 H27 C16 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 H31 H32 C19 CONECT C19 4 C18 H33 H34 C20 CONECT C20 4 C19 H35 H36 C21 CONECT C21 4 C20 H37 H38 C22 CONECT C22 4 C21 H39 H40 C23 CONECT C23 4 C22 H41 H42 C24 CONECT C24 4 C23 H43 H44 C25 CONECT C25 4 C24 H45 H46 C26 CONECT C26 4 C25 H47 H48 H49 CONECT H4 1 O5 CONECT H3 1 C2 CONECT H5 1 N1 CONECT H6 1 N1 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C5 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 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 END HET PS1 87 HETNAM PS1 1,2-DIDECANOYL-SN-GLYCERO-3-[PHOSPHO-L-SERINE] FORMUL PS1 C26 H49 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 1HN 2HN CONECT CA 4 N CB CH HA CONECT CB 4 CA CG 1HB 2HB 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 1HM 2HM CONECT C 3 CM O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 1HM 1 CM CONECT 2HM 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 1HN1 2HN1 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 C17 C13 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 H20 C21 CONECT C21 4 N20 1H21 2H21 C22 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 H23 C24 CONECT C24 3 C23 H24 C25 CONECT C25 3 C24 H25 C26 CONECT C26 3 C25 H26 C27 CONECT C27 3 C22 C26 S28 CONECT S28 2 C27 C29 CONECT C29 3 S28 C30 C34 CONECT C30 3 C29 H30 C31 CONECT C31 3 C30 H31 C32 CONECT C32 3 C31 H32 C33 CONECT C33 3 C32 H33 C34 CONECT C34 3 C29 C33 C35 CONECT C35 4 C34 1H35 2H35 O36 CONECT O36 2 C35 H36 CONECT HO5 1 O5 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H20 1 N20 CONECT 1H21 1 C21 CONECT 2H21 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 1H35 1 C35 CONECT 2H35 1 C35 CONECT H36 1 O36 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 END HET PSB 57 HETNAM PSB 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN- HETNAM 2 PSB 2-YL)-N-[2-(2-(HYDROXYMETHYL-PHENYLSULFANYL)-BENZYL]- HETNAM 3 PSB BENZAMIDE FORMUL PSB C25 H21 N7 O3 S1 RESIDUE PSC 133 CONECT P 4 O13 O14 O12 O11 CONECT N 4 C05 C06 C07 C08 CONECT C01 4 C02 1H01 2H01 O03 CONECT C02 4 C01 C03 H02 O01 CONECT C03 4 C02 O11 1H03 2H03 CONECT C04 4 O12 1H04 2H04 C05 CONECT C05 4 N C04 1H05 2H05 CONECT C06 4 N 1H06 2H06 3H06 CONECT C07 4 N 1H07 2H07 3H07 CONECT C08 4 N 1H08 2H08 3H08 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 1H2 2H2 C3 CONECT C3 4 C2 1H3 2H3 C4 CONECT C4 4 C3 1H4 2H4 C5 CONECT C5 4 C4 1H5 2H5 C6 CONECT C6 4 C5 1H6 2H6 C7 CONECT C7 4 C6 1H7 2H7 C8 CONECT C8 4 C7 1H8 2H8 C9 CONECT C9 3 C8 H9 C10 CONECT C10 3 C9 H10 C11 CONECT C11 4 C10 1H11 2H11 C12 CONECT C12 3 C11 H12 C13 CONECT C13 3 C12 H1 C14 CONECT C14 4 C13 1H14 2H14 C15 CONECT C15 4 C14 1H15 2H15 C16 CONECT C16 4 C15 1H16 2H16 C17 CONECT C17 4 C16 1H17 2H17 C18 CONECT C18 4 C17 1H18 2H18 3H18 CONECT C19 3 O03 O04 C20 CONECT C20 4 C19 1H20 2H20 C21 CONECT C21 4 C20 1H21 2H21 C22 CONECT C22 4 C21 1H22 2H22 C23 CONECT C23 4 C22 1H23 2H23 C24 CONECT C24 4 C23 1H24 2H24 C25 CONECT C25 4 C24 1H25 2H25 C26 CONECT C26 4 C25 1H26 2H26 C27 CONECT C27 4 C26 1H27 2H27 C28 CONECT C28 4 C27 1H28 2H28 C29 CONECT C29 4 C28 1H29 2H29 C30 CONECT C30 4 C29 1H30 2H30 C31 CONECT C31 4 C30 1H31 2H31 C32 CONECT C32 4 C31 1H32 2H32 C33 CONECT C33 4 C32 1H33 2H33 C34 CONECT C34 4 C33 1H34 2H34 3H34 CONECT H13 1 O13 CONECT 1H04 1 C04 CONECT 2H04 1 C04 CONECT 1H05 1 C05 CONECT 2H05 1 C05 CONECT 1H06 1 C06 CONECT 2H06 1 C06 CONECT 3H06 1 C06 CONECT 1H07 1 C07 CONECT 2H07 1 C07 CONECT 3H07 1 C07 CONECT 1H08 1 C08 CONECT 2H08 1 C08 CONECT 3H08 1 C08 CONECT 1H03 1 C03 CONECT 2H03 1 C03 CONECT H02 1 C02 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H12 1 C12 CONECT H1 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H01 1 C01 CONECT 2H01 1 C01 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 END HET PSC 133 HETSYN PSC PHOSPHATIDYLCHOLINE, 2-LINOLEOYL-1-PALMITOYL-SN- HETSYN 2 PSC GYCEROL-3-PHOSPHOCHOLINE HETNAM PSC (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7- HETNAM 2 PSC [(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA- HETNAM 3 PSC 17,20-DIEN-1-AMINIUM 4-OXIDE FORMUL PSC C42 H81 N1 O8 P1 RESIDUE PSD 52 CONECT CB 4 CG CA 1HCB 2HCB CONECT CG 4 CB CD 1HCG 2HCG CONECT C 3 O CA N10 CONECT O 1 C CONECT N 3 CD CA HN CONECT CD 4 CG N 1HCD 2HCD CONECT CA 4 CB C N AHC CONECT N10 3 C P 1HN0 CONECT P 4 N10 O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' 1H5' 2H5' CONECT C4' 4 C5' O4' C3' 4HC' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' 1HC' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 2HC CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 1HN6 2HN6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 8HC CONECT C2' 4 C1' O2' C3' 2HC' CONECT O2' 2 C2' 2HO' CONECT C3' 4 C4' C2' O3' 3HC' CONECT O3' 2 C3' 3HO' CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT 1HCG 1 CG CONECT 2HCG 1 CG CONECT AHC 1 CA CONECT 1HCD 1 CD CONECT 2HCD 1 CD CONECT 1HN0 1 N10 CONECT HN 1 N CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 4HC' 1 C4' CONECT 3HC' 1 C3' CONECT 1HC' 1 C1' CONECT 2HC' 1 C2' CONECT 8HC 1 C8 CONECT 2HC 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT 2HO' 1 O2' CONECT 3HO' 1 O3' CONECT 2HOP 1 O2P 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 1HN2 2HN2 CONECT C2 4 N2 C1 C3 H2 CONECT C1 4 C2 O1 1H1 2H1 CONECT O1 2 C1 HO1 CONECT C3 4 C2 O1P 1H3 2H3 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 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT HO1 1 O1 CONECT 1H3 1 C3 CONECT 2H3 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 1H2 2H2 CONECT C3 4 C2 O11 C4 1H3 CONECT O11 2 C3 C1 CONECT O12 1 C1 CONECT C1 3 O11 O12 C13 CONECT C4 4 C3 O52 1H4 2H4 CONECT C5 3 O51 O52 C6 CONECT O51 1 C5 CONECT O52 2 C4 C5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 1H7 2H7 C8 CONECT C13 4 C1 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 1H15 2H15 C16 CONECT N 3 CA 1H 2H CONECT CA 4 N CB C HA CONECT CB 4 O1 CA 1HB 2HB CONECT C 3 CA OT1 OT2 CONECT OT1 1 C CONECT OT2 2 C HXT CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 1H10 2H10 3H10 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 1H17 2H17 3H17 CONECT HXT 1 OT2 CONECT HA 1 CA CONECT 1H 1 N CONECT 2H 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HO3 1 O3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 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 2H6 1H6 CONECT O2 2 C2 1H2O CONECT O3 2 C3 1H3O CONECT O4 2 C4 1H4O CONECT O5 2 C1 C5 CONECT O6 2 C6 1H6O 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 2H6 1 C6 CONECT 1H6 1 C6 CONECT 1H2O 1 O2 CONECT 1H3O 1 O3 CONECT 1H4O 1 O4 CONECT 1H6O 1 O6 END HET PSG 36 HETNAM PSG PARA-NITROPHENYL 1-THIO-BETA-D-GLUCOPYRANOSIDE FORMUL PSG C12 H15 N1 O7 S1 RESIDUE PSI 88 CONECT CB1 4 C1 1HB1 2HB1 3HB1 CONECT C1 4 CB1 C2 N4 H1 CONECT N4 3 C1 1HN4 2HN4 CONECT C2 3 C1 O3 N12 CONECT O3 1 C2 CONECT N12 3 C2 CA1 H12 CONECT CA1 4 N12 C15 CB3 HA1 CONECT CB3 4 CA1 1HB3 2HB3 3HB3 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 1HB2 2HB2 CONECT CG2 3 CB2 CD2 CD1 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 1H44 2H44 CONECT CA4 4 C44 C46 1HA4 2HA4 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 1HG6 2HG6 3HG6 CONECT CG5 4 CB5 1HG5 2HG5 3HG5 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 CG7 CG8 HB7 CONECT CG8 4 CB7 1HG8 2HG8 3HG8 CONECT CG7 4 CB7 1HG7 2HG7 3HG7 CONECT C73 3 CA6 OXT OT7 CONECT OT7 2 C73 C76 CONECT OXT 1 C73 CONECT C76 4 OT7 1H76 2H76 3H76 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 3HB1 1 CB1 CONECT H1 1 C1 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT H12 1 N12 CONECT HA1 1 CA1 CONECT 1HB3 1 CB3 CONECT 2HB3 1 CB3 CONECT 3HB3 1 CB3 CONECT H22 1 N22 CONECT HA2 1 CA2 CONECT 1HB2 1 CB2 CONECT 2HB2 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 1H44 1 C44 CONECT 2H44 1 C44 CONECT 1HA4 1 CA4 CONECT 2HA4 1 CA4 CONECT H52 1 N52 CONECT HA5 1 CA5 CONECT HB5 1 CB5 CONECT 1HG6 1 CG6 CONECT 2HG6 1 CG6 CONECT 3HG6 1 CG6 CONECT 1HG5 1 CG5 CONECT 2HG5 1 CG5 CONECT 3HG5 1 CG5 CONECT H68 1 N68 CONECT HA6 1 CA6 CONECT HB7 1 CB7 CONECT 1HG8 1 CG8 CONECT 2HG8 1 CG8 CONECT 3HG8 1 CG8 CONECT 1HG7 1 CG7 CONECT 2HG7 1 CG7 CONECT 3HG7 1 CG7 CONECT 1H76 1 C76 CONECT 2H76 1 C76 CONECT 3H76 1 C76 END HET PSI 88 HETNAM PSI 2-(2-{5-[2-(2-AMINO-PROPIONYLAMINO)-PROPIONYLAMINO]-4- HETNAM 2 PSI HYDROXY-6-PHENYL-HEXANOYLAMINO}-3-METHYL-BUTYRYLAMINO) HETNAM 3 PSI -3-METHYL-BUTYRIC ACID METHYL ESTER FORMUL PSI C29 H47 N5 O7 RESIDUE PSK 28 CONECT CAA 4 CAJ 1HAA 2HAA 3HAA CONECT CAJ 4 CAA CAQ 1HAJ 2HAJ CONECT CAQ 4 CAJ CAP OAG HAQ CONECT OAG 2 CAQ HOAG CONECT CAP 4 CAQ CAN CAB HAP CONECT CAB 4 CAP 1HAB 2HAB 3HAB CONECT CAN 3 CAP CAL OAE CONECT OAE 1 CAN CONECT CAL 4 CAN P1 1HAL 2HAL CONECT P1 4 CAL OAF OAI OAH CONECT OAH 2 P1 HOAH CONECT OAF 1 P1 CONECT OAI 2 P1 HOAI CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 3HAA 1 CAA CONECT 1HAJ 1 CAJ CONECT 2HAJ 1 CAJ CONECT HAQ 1 CAQ CONECT HOAG 1 OAG CONECT HAP 1 CAP CONECT 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT 3HAB 1 CAB CONECT 1HAL 1 CAL CONECT 2HAL 1 CAL CONECT HOAH 1 OAH CONECT HOAI 1 OAI END HET PSK 28 HETNAM PSK [(3R,4S)-4-HYDROXY-3-METHYL-2-OXOHEXYL]PHOSPHONIC ACID FORMUL PSK C7 H15 O5 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 O5 O4 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 C5 O1 N17 CONECT O1 1 C15 CONECT N17 3 C15 H17 C18 CONECT C18 4 N17 H18 C28 C19 CONECT C19 4 C18 1H19 2H19 C20 CONECT C20 4 C19 1H20 2H20 S2 CONECT C28 3 C18 O30 N31 CONECT O30 1 C28 CONECT N31 3 C28 H31 C32 CONECT C32 4 N31 1H32 2H32 C25 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 H1 C3 C5 CONECT O2 2 C1 HO2 CONECT N4 3 C5 HN4 S1 CONECT C5 4 C15 C1 N4 H5 CONECT C3 4 C1 1H3 2H3 3H3 CONECT S1 4 N4 O4 O3 C9 CONECT O4 1 S1 CONECT O3 1 S1 CONECT C9 4 S1 1H9 2H9 C8 CONECT C8 4 C9 1H8 2H8 C7 CONECT N2 3 C26 1HN2 2HN2 CONECT C6 4 S2 1H6 2H6 3H6 CONECT C7 4 C8 1H7 2H7 3H7 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT H5 1 C5 CONECT HN4 1 N4 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT H17 1 N17 CONECT H18 1 C18 CONECT H31 1 N31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H2 1 C17 CONECT H16 1 C16 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 END HET PSM 65 HETSYN PSM N-[1-(4-CARBAMIMIDOYL-BENZYLCARBAMOYL)-3- HETSYN 2 PSM METHYLSULFANYL-PROPYL]-3-HYDROXY-2-PROPOXYAMINO- HETSYN 3 PSM 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 1H12 2H12 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 1H12 1 C12 CONECT 2H12 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 1H12 2H12 3H12 CONECT C13 4 C4' O14 1H13 2H13 CONECT O14 2 C13 H14 CONECT C15 4 C5' 1H15 2H15 3H15 CONECT C16 4 C8 1H16 2H16 3H16 CONECT H3 1 C3 CONECT H5 1 C5 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H14 1 O14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 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 AH10 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 AH10 1 O10 CONECT H8 1 C8 CONECT H4A 1 C4 CONECT H3A 1 C3 CONECT H7A 1 C7 CONECT H6A 1 C6 CONECT H1A 1 C1 CONECT H2A 1 C1 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 1HO CONECT O1 1 S CONECT O2 1 S CONECT P 4 N O3 N1 N2 CONECT N 3 P 1HN 2HN CONECT O3 1 P CONECT N1 3 P C4 1HN1 CONECT C 3 O4 O5 C1 CONECT O4 2 C HO4 CONECT O5 1 C CONECT C1 4 C C2 N3 1H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 N1 C3 1H4 2H4 CONECT N2 3 S P 1HN2 CONECT N3 3 C1 1HN3 2HN3 CONECT HO4 1 O4 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1HN1 1 N1 CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HN2 1 N2 CONECT 1HO 1 O CONECT 1H1 1 C1 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 1H23 CONECT P24 4 O23 O25 O26 O27 CONECT O25 1 P24 CONECT O26 2 P24 1H26 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 1H28 2H28 CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 1H30 2H30 3H30 CONECT C31 4 C29 1H31 2H31 3H31 CONECT C32 4 C29 O33 C34 1H32 CONECT O33 2 C32 1H33 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 1H36 CONECT C37 4 N36 C38 1H37 2H37 CONECT C38 4 C37 C39 1H38 2H38 CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 1H41 CONECT C42 4 N41 C43 1H42 2H42 CONECT C43 4 C42 S1 1H43 2H43 CONECT S1 2 C43 C1 CONECT C1 3 S1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 1HC2 2HC2 CONECT C3 4 C2 C4 1HC3 2HC3 CONECT C4 4 C3 1HC4 2HC4 3HC4 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 3HC4 1 C4 CONECT 1H23 1 O23 CONECT 1H26 1 O26 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H32 1 C32 CONECT 1H33 1 O33 CONECT 1H36 1 N36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H41 1 N41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 END HET PSR 56 HETNAM PSR THIOBUTYRIC ACID S-{2-[3-(2-HYDROXY-3,3-DIMETHYL-4- HETNAM 2 PSR PHOSPHONOOXY-BUTYRYLAMINO)-PROPIONYLAMINO]-ETHYL} ESTER FORMUL PSR C15 H29 N2 O8 P1 S1 RESIDUE PSS 27 CONECT C1 4 C2 N 1H1 2H1 CONECT C2 4 C1 1H2 2H2 3H2 CONECT N 3 C1 C3 HN CONECT C3 4 N C' C H3 CONECT C 2 C3 O CONECT O 1 C CONECT C' 4 C3 C1' 1H' 2H' 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT HN 1 N CONECT H3 1 C3 CONECT 1H' 1 C' CONECT 2H' 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 27 HETNAM PSS ETHYLAMINOBENZYLMETHYLCARBONYL GROUP FORMUL PSS C11 H14 N1 O1 RESIDUE PST 36 CONECT P 4 O1P O2P SP O5* CONECT O1P 2 P 1HOP CONECT O2P 2 P 2HOP CONECT SP 1 P CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 1H2* 2H2* 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 1H5M 2H5M 3H5M CONECT C6 3 N1 C5 H6 CONECT 1HOP 1 O1P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT HO3 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT HN3 1 N3 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 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* C3* O2* 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* 1H5* 2H5* CONECT O5* 2 C5* P CONECT P 4 O5* O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP 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 *HO3 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P END HET PSU 34 HETNAM PSU PSEUDOURIDINE-5'-MONOPHOSPHATE FORMUL PSU C9 H13 N2 O9 P1 RESIDUE PSX 30 CONECT CAA 4 C6 1HAA 2HAA 3HAA CONECT C6 4 CAA C5 1H6 2H6 CONECT C5 4 C6 OC5 C4 H5 CONECT OC5 2 C5 HOC5 CONECT C4 4 C5 CAB C3 H4 CONECT CAB 4 C4 1HAB 2HAB 3HAB CONECT C3 4 C4 OC3 C2 H3 CONECT OC3 2 C3 HOC3 CONECT C2 4 C3 P1 1H2 2H2 CONECT P1 4 C2 O2P O1P O3P CONECT O2P 1 P1 CONECT O1P 2 P1 HO1P CONECT O3P 2 P1 HO3P CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 3HAA 1 CAA CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H5 1 C5 CONECT HOC5 1 OC5 CONECT H4 1 C4 CONECT 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT 3HAB 1 CAB CONECT H3 1 C3 CONECT HOC3 1 OC3 CONECT 1H2 1 C2 CONECT 2H2 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 PT 1 CONECT PT 0 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 1H11 2H11 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 1H13 2H13 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 1H11 1 N11 CONECT 2H11 1 N11 CONECT H12 1 C12 CONECT HO1 1 O1 CONECT 1H13 1 C13 CONECT 2H13 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 3PT 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 3PT 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 3PT C16 H15 CONECT C16 4 N15 C17 1H16 2H16 CONECT C17 4 C16 N18 1H17 2H17 CONECT N18 3PT 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 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H18 1 N18 END HET PT2 33 HETNAM PT2 1,10-PHENANTHROLINE-PLATINUM(II)ETHYLENE FORMUL PT2 C14 H14 N4 PT1 2+ RESIDUE PT3 26 CONECT O1 2 C1 HO1 CONECT O11 1 C1 CONECT C1 3 O1 O11 C2 CONECT C2 4 C1 O2 C3 1H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 1H3 CONECT O3 2 C3 HO3 CONECT C4 3 C3 O41 N4 CONECT O41 1 C4 CONECT N4 3 C4 C41 1NH4 CONECT C41 4 N4 C42 1H41 2H41 CONECT C42 4 C41 C43 1H42 2H42 CONECT C43 4 C42 1H43 2H43 3H43 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 3H43 1 C43 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H3 1 C3 CONECT HO3 1 O3 CONECT 1H2 1 C2 CONECT HO2 1 O2 CONECT HO1 1 O1 CONECT 1NH4 1 N4 END HET PT3 26 HETNAM PT3 N-PROPYL-TARTRAMIC ACID FORMUL PT3 C7 H13 N1 O5 RESIDUE PT4 1 CONECT PT 0 END HET PT4 1 HETNAM PT4 PLATINUM (IV) ION FORMUL PT4 PT1 4+ RESIDUE PTA 29 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB P HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG 1HD1 2HD1 3HD1 CONECT CD2 4 CG 1HD2 2HD2 3HD2 CONECT P 4 CA CM O1P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT CM 4 P C 1HM 2HM CONECT C 3 CM O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 CG CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 1 CD2 CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 2HOP 1 O2P CONECT HXT 1 OXT END HET PTA 29 HETNAM PTA [(1-AMINO-3-METHYL-BUTYL)-HYDROXY-PHOSPHINOYL]-ACETIC HETNAM 2 PTA ACID FORMUL PTA C7 H16 N1 O4 P1 RESIDUE PTB 33 CONECT N 3 HN CD CA CONECT CA 4 N CB HA C CONECT C 3 CA O C2 CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 N CG 1HD 2HD 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 1H7 2H7 3H7 CONECT C8 4 C6 1H8 2H8 3H8 CONECT C9 4 C6 1H9 2H9 3H9 CONECT HN 1 N CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HA 1 CA CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 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- HETNAM 2 PTB YL]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 1H2 2H2 3H2 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT HN 1 N1 CONECT H7 1 C7 CONECT HA 1 CA CONECT HB 1 CB CONECT HXT 1 OXT CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HO2 1 O2P CONECT HO3 1 O3P END HET PTC 35 HETNAM PTC 2-METHYLCARBAMOYL-3-(4-PHOSPHONOOXY-PHENYL)- HETNAM 2 PTC CYCLOPROPANECARBOXYLIC ACID FORMUL PTC C12 H14 N1 O7 P1 RESIDUE PTD 15 CONECT C1 3 C2 O1 HC1 CONECT C2 4 C1 C3 1HC2 2HC2 CONECT C3 4 C2 C4 1HC3 2HC3 CONECT C4 4 C3 C5 1HC4 2HC4 CONECT C5 3 C4 O5 HC5 CONECT O1 1 C1 CONECT O5 1 C5 CONECT HC1 1 C1 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 1HC4 1 C4 CONECT 2HC4 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 1H1 2H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 3 C2 C4 S3 CONECT S3 2 C3 H3 CONECT C4 3 C3 C5 S4 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 N9 O8 CONECT O8 1 C8 CONECT N9 3 C8 C10 H9 CONECT C10 3 N9 N10 N11 CONECT N10 3 C10 1H10 2H10 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 1H21 2H21 CONECT C22 4 C21 C23 O22 H22 CONECT C23 3 C22 C24 S23 CONECT S23 2 C23 H23 CONECT C24 3 C23 C25 S24 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 N29 O28 CONECT O28 1 C28 CONECT N29 3 C28 C30 H29 CONECT C30 3 N29 N30 N31 CONECT N30 3 C30 1H30 2H30 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 2HOP 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 6HOP CONECT O7P 1 P2 CONECT O8P 2 C21 P2 CONECT MG1 4 O1P O5P O1G O2G CONECT O1G 3MG1 1HO1 2HO1 CONECT O2G 3MG1 1HO2 2HO2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT H3 1 S3 CONECT H5 1 C5 CONECT H6 1 N6 CONECT H9 1 N9 CONECT 1H10 1 N10 CONECT 2H10 1 N10 CONECT H13 1 N13 CONECT H14 1 C14 CONECT 1H21 1 C21 CONECT 2H21 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 1H30 1 N30 CONECT 2H30 1 N30 CONECT H33 1 N33 CONECT H34 1 C34 CONECT 2HOP 1 O2P CONECT 6HOP 1 O6P CONECT 1HO1 1 O1G CONECT 2HO1 1 O1G CONECT 1HO2 1 O2G CONECT 2HO2 1 O2G END HET PTE 81 HETNAM PTE TUNGSTOPTERIN COFACTOR FORMUL PTE C20 H29 N10 O14 MG1 P2 S4 W1 RESIDUE PTF 19 CONECT C1 4 S2 1H1 2H1 3H1 CONECT S2 2 C1 C3 CONECT C3 4 S2 C4 1H3 2H3 CONECT C4 3 C3 C9 C5 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 END HET PTF 19 HETNAM PTF [(METHYLSULFANYL)METHYL]BENZENE FORMUL PTF C8 H10 S1 RESIDUE PTH 33 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG 1HB 2HB 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 1HF 2HF CONECT OH 2 CZ P CONECT P 4 OH O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P PHO2 CONECT O3P 2 P PHO3 CONECT OF 2 CF HOF CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT 1HF 1 CF CONECT 2HF 1 CF CONECT HOF 1 OF CONECT HE2 1 CE2 CONECT HXT 1 OXT CONECT PHO2 1 O2P CONECT PHO3 1 O3P 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 1H3C 2H3C CONECT C6 4 C3 C9 1H6C 2H6C CONECT C9 4 C6 C12 1H9C 2H9C CONECT N1 3 C3 C15 C18 CONECT C12 4 C9 C15 1H12 2H12 CONECT C15 4 N1 C12 1H15 2H15 CONECT C18 4 N1 C21 1H18 2H18 CONECT C21 4 C18 O24 1H21 2H21 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 1H38 2H38 CONECT C41 4 C38 C44 1H41 2H41 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 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H26 1 C26 CONECT H33 1 C33 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H35 1 C35 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT H51 1 C51 CONECT H46 1 C46 CONECT H48 1 C48 CONECT H53 1 O53 CONECT H56 1 C56 CONECT H64 1 C64 CONECT H58 1 C58 CONECT H60 1 C60 CONECT H62 1 C62 END HET PTI 64 HETNAM PTI 2-PHENYL-1-[4-(2-PIPERIDIN-1-YL-ETHOXY)-PHENYL]-1,2,3, HETNAM 2 PTI 4-TETRAHYDRO-ISOQUINOLIN-6-OL FORMUL PTI C28 H32 N2 O2 RESIDUE PTL 16 CONECT C1 3 C2 O1 H1 CONECT O1 1 C1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 1H5 2H5 3H5 CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 END HET PTL 16 HETNAM PTL PENTANAL FORMUL PTL C5 H10 O1 RESIDUE PTM 32 CONECT N 3 CA H HN2 CONECT CA 4 N CH3 C CB CONECT CH3 4 CA 1HC3 2HC3 3HC3 CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB 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 H2P 1 O2P CONECT H3P 1 O3P CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT H 1 N CONECT HN2 1 N CONECT 1HC3 1 CH3 CONECT 2HC3 1 CH3 CONECT 3HC3 1 CH3 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 4PT 1H1 2H1 3H1 CONECT N2 4PT 1H2 2H2 3H2 CONECT N3 4PT 1H3 2H3 3H3 CONECT 1H1 1 N1 CONECT 2H1 1 N1 CONECT 3H1 1 N1 CONECT 1H2 1 N2 CONECT 2H2 1 N2 CONECT 3H2 1 N2 CONECT 1H3 1 N3 CONECT 2H3 1 N3 CONECT 3H3 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 1H2 2H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 N8 H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C1 C6 1H7 2H7 CONECT N8 3 C1 C5 C9 CONECT C9 4 N8 1H9 2H9 3H9 CONECT O3 2 C3 HO3 CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 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 C1* C6 CONECT C2 3 N1 N3 O2 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 1H5M 2H5M 3H5M CONECT C6 3 N1 C5 H6 CONECT C1* 4 N1 C2* O4* H1* CONECT C2* 4 C1* C3* 1H2* 2H2* 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* 1H5* 2H5* 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 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT H6 1 C6 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H23 1 O23 CONECT H33 1 O33 CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 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 1HN 2HN CONECT CA 4 N CB C HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG 1HB 2HB 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 PHO2 CONECT O3P 2 P PHO3 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HXT 1 OXT CONECT PHO2 1 O2P CONECT PHO3 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 1HN3 2HN3 CONECT N14 3 C5 1HN4 2HN4 CONECT C15 4 C7 1H15 2H15 3H15 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 1HN3 1 N13 CONECT 2HN3 1 N13 CONECT 1HN4 1 N14 CONECT 2HN4 1 N14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 END HET PTS 29 HETNAM PTS (4S-TRANS)-4-(AMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO HETNAM 2 PTS (2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE FORMUL PTS C8 H12 N2 O4 S3 RESIDUE PTT 75 CONECT C1 4 C2 P1 O4P H1 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 W1 5 S3 S4 S23 S24 OX1 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 1H10 2H10 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 P2 O8P H21 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 1H30 2H30 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 5 C1 O1P O2P O3P O4P CONECT P2 5 C21 O5P O6P O7P O8P CONECT MG1 2 O1P O5P CONECT CA1 4 O8 1HA1 2HA1 3HA1 CONECT O1P 2 P1 MG1 CONECT O2P 1 P1 CONECT O3P 2 P1 3HOP CONECT O4P 2 C1 P1 CONECT O5P 2 P2 MG1 CONECT O6P 1 P2 CONECT O7P 2 P2 7HOP 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 1HA1 1 CA1 CONECT 2HA1 1 CA1 CONECT 3HA1 1 CA1 CONECT 1H10 1 N10 CONECT 2H10 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 1H30 1 N30 CONECT 2H30 1 N30 CONECT H33 1 N33 CONECT H34 1 C34 CONECT 3HOP 1 O3P CONECT 7HOP 1 O7P CONECT HX1 1 OX1 END HET PTT 75 HETNAM PTT TUNGSTOPTERIN FORMUL PTT C21 H23 N10 O13 MG1 P2 S4 W1 RESIDUE PTU 24 CONECT N1 3 C 1HN1 2HN1 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 1H2 CONECT C3 3 C2 C4 1H3 CONECT C4 3 C3 C5 1H4 CONECT C5 3 C4 C6 1H5 CONECT C6 3 C1 C5 1H6 CONECT C1' 4 S C2' 1H1' 2H1' CONECT C2' 4 C1' 1H2' 2H2' 3H2' CONECT 1H2 1 C2 CONECT 1H3 1 C3 CONECT 1H4 1 C4 CONECT 1H5 1 C5 CONECT 1H6 1 C6 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 3H2' 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 O1 O82 C7 CONECT O81 2 P8 H81 CONECT O82 2 P8 H82 CONECT C7 4 P8 1H7 2H7 N10 CONECT N10 3 C7 H10 C11 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 1H18 2H18 3H18 CONECT C14 3 C13 C15 N19 CONECT C15 3 C14 H15 S16 CONECT S16 2 C15 C17 CONECT C17 3 S16 N19 N18 CONECT N18 3 C17 1H1 2H1 CONECT N19 2 C14 C17 CONECT O1 1 P8 CONECT H81 1 O81 CONECT H82 1 O82 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H10 1 N10 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H15 1 C15 CONECT 1H1 1 N18 CONECT 2H1 1 N18 END HET PTX 29 HETNAM PTX {[(2E)-2-(2-AMINO-1,3-THIAZOL-4-YL)-2-(METHOXYIMINO) HETNAM 2 PTX ETHANOYL]AMINO}METHYLPHOSPHONIC ACID FORMUL PTX C7 H11 N4 O5 P1 S1 RESIDUE PTY 130 CONECT C1 4 O4 C6 1HC1 2HC1 CONECT C2 4 C3 N1 1HC2 2HC2 CONECT C3 4 C2 O11 1HC3 2HC3 CONECT O4 2 C1 C30 CONECT C5 4 C6 O14 1HC5 2HC5 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 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 4 C28 1H29 2H29 3H29 CONECT C30 3 O4 C31 O30 CONECT C31 4 C30 C32 1H31 2H31 CONECT O30 1 C30 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C33 C35 1H34 2H34 CONECT C35 4 C34 C36 1H35 2H35 CONECT C36 4 C35 C37 1H36 2H36 CONECT C37 4 C36 C38 1H37 2H37 CONECT C38 4 C37 C39 1H38 2H38 CONECT C39 4 C38 C40 1H39 2H39 CONECT C40 4 C39 C41 1H40 2H40 CONECT C41 4 C40 C42 1H41 2H41 CONECT C42 4 C41 C43 1H42 2H42 CONECT C43 4 C42 C44 1H43 2H43 CONECT C44 4 C43 1H44 2H44 3H44 CONECT P1 4 O11 O12 O13 O14 CONECT O11 2 C3 P1 CONECT O12 2 P1 OH12 CONECT O13 1 P1 CONECT O14 2 C5 P1 CONECT N1 3 C2 1HN1 2HN1 CONECT 1H11 1 C11 CONECT 1H12 1 C12 CONECT 1H13 1 C13 CONECT 1H14 1 C14 CONECT 1H15 1 C15 CONECT 1H16 1 C16 CONECT 1H17 1 C17 CONECT 1H18 1 C18 CONECT 1H19 1 C19 CONECT 1H20 1 C20 CONECT 1H21 1 C21 CONECT 1H22 1 C22 CONECT 1H23 1 C23 CONECT 1H24 1 C24 CONECT 1H25 1 C25 CONECT 1H26 1 C26 CONECT 1H27 1 C27 CONECT 1H28 1 C28 CONECT 1H29 1 C29 CONECT 1H31 1 C31 CONECT 1H32 1 C32 CONECT 1H33 1 C33 CONECT 1H34 1 C34 CONECT 1H35 1 C35 CONECT 1H36 1 C36 CONECT 1H37 1 C37 CONECT 1H38 1 C38 CONECT 1H39 1 C39 CONECT 1H40 1 C40 CONECT 1H41 1 C41 CONECT 1H42 1 C42 CONECT 1H43 1 C43 CONECT 1H44 1 C44 CONECT 2H11 1 C11 CONECT 2H12 1 C12 CONECT 2H13 1 C13 CONECT 2H14 1 C14 CONECT 2H15 1 C15 CONECT 2H16 1 C16 CONECT 2H17 1 C17 CONECT 2H18 1 C18 CONECT 2H19 1 C19 CONECT 2H20 1 C20 CONECT 2H21 1 C21 CONECT 2H22 1 C22 CONECT 2H23 1 C23 CONECT 2H24 1 C24 CONECT 2H25 1 C25 CONECT 2H26 1 C26 CONECT 2H27 1 C27 CONECT 2H28 1 C28 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 2H31 1 C31 CONECT 2H32 1 C32 CONECT 2H33 1 C33 CONECT 2H34 1 C34 CONECT 2H35 1 C35 CONECT 2H36 1 C36 CONECT 2H37 1 C37 CONECT 2H38 1 C38 CONECT 2H39 1 C39 CONECT 2H40 1 C40 CONECT 2H41 1 C41 CONECT 2H42 1 C42 CONECT 2H43 1 C43 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT OH12 1 O12 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT HC6 1 C6 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 END HET PTY 130 HETNAM PTY PHOSPHATIDYLETHANOLAMINE FORMUL PTY C40 H80 N1 O8 P1 RESIDUE PU 68 CONECT P 4 O1P O2P O3P N CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT N 3 P CA 1HN CONECT CA 4 N C CB HA CONECT C 3 CA O N3* CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB 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 1HM 2HM 3HM CONECT O5* 2 H5T C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* N3* C2* H3* CONECT N3* 3 C C3* 3HN* 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 1H9 2H9 3H9 CONECT C10 4 N6 1H10 2H10 3H10 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT C4 3 N9 C5 N3 CONECT N3 2 C2 C4 CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HN 1 N CONECT H5T 1 O5* CONECT HA 1 CA CONECT 3HN* 1 N3* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT *HO2 1 O2* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P END HET PU 68 HETNAM PU PUROMYCIN-N-AMINOPHOSPHONIC ACID FORMUL PU C22 H30 N7 O8 P1 RESIDUE PU0 48 CONECT C19 4 O20 1H19 2H19 3H19 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 1H8C 2H8C 3H8C CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 C9 CONECT C9 4 C1 C10 1H9C 2H9C 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 1H5N 2H5N 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 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT F1 1 C14 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 3H8C 1 C8 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 1H5N 1 N5 CONECT 2H5N 1 N5 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 END HET PU0 48 HETNAM PU0 9-BUTYL-8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9H-PURIN-6- HETNAM 2 PU0 YLAMINE FORMUL PU0 C18 H22 N5 O2 F1 RESIDUE PU1 51 CONECT CL 1 C13 CONECT C13 3CL C15 C12 CONECT C15 3 C13 O3 C17 CONECT O3 2 C15 C20 CONECT C20 4 O3 1H20 2H20 3H20 CONECT C17 3 C15 O2 C16 CONECT O2 2 C17 C19 CONECT C19 4 O2 1H19 2H19 3H19 CONECT C16 3 C17 O1 C14 CONECT O1 2 C16 C18 CONECT C18 4 O1 1H18 2H18 3H18 CONECT C14 3 C16 C12 H14 CONECT C12 3 C13 C14 C6 CONECT C6 4 C12 C5 1H6C 2H6C 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 1H5N 2H5N 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 1H7C 2H7C CONECT C8 4 C7 C9 1H8C 2H8C CONECT C9 4 C8 C10 1H9C 2H9C CONECT C10 2 C9 C11 CONECT C11 2 C10 H11 CONECT F 1 C4 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT H14 1 C14 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 1H5N 1 N5 CONECT 2H5N 1 N5 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT H11 1 C11 END HET PU1 51 HETNAM PU1 8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-2-FLUORO-9-PENT- HETNAM 2 PU1 4-YLNYL-9H-PURIN-6-YLAMINE FORMUL PU1 C20 H21 N5 O3 CL1 F1 RESIDUE PU2 36 CONECT C18 4 O2 1H18 2H18 3H18 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 1H9C 2H9C CONECT N3 2 C14 C13 CONECT C11 3 C12 C13 N1 CONECT C13 3 N3 C11 N5 CONECT N5 3 C13 1H5N 2H5N 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 1H7C 2H7C 3H7C CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT H1 1 N1 CONECT 1H5N 1 N5 CONECT 2H5N 1 N5 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H3 1 C3 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 3H7C 1 C7 END HET PU2 36 HETNAM PU2 8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9H-PURIN-6-YLAMINE FORMUL PU2 C14 H14 N5 O2 F1 RESIDUE PU3 52 CONECT C19 4 O3 1H19 2H19 3H19 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 1H7C 2H7C 3H7C CONECT C3 3 C4 O2 C2 CONECT O2 2 C3 C8 CONECT C8 4 O2 1H8C 2H8C 3H8C CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 C9 CONECT C9 4 C1 C10 1H9C 2H9C 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 1H5N 2H5N 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 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT H6 1 C6 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 3H7C 1 C7 CONECT H2 1 C2 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 3H8C 1 C8 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 1H5N 1 N5 CONECT 2H5N 1 N5 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 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 41H18 2H18 C17 3H18 CONECT C17 4 C18 C16 1H17 2H17 CONECT C16 4 C17 C15 1H16 2H16 CONECT C15 4 C16 N2 1H15 2H15 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 1H5N 2H5N CONECT N1 2 C11 C10 CONECT C10 3 N2 N1 C9 CONECT C9 4 C10 C1 1H9C 2H9C 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 1H7C 2H7C 3H7C CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H14 1 C14 CONECT 1H5N 1 N5 CONECT 2H5N 1 N5 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H3 1 C3 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 3H7C 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 42H18 3H18 1H18 C17 CONECT C17 4 C18 1H17 2H17 C16 CONECT C16 4 C17 1H16 2H16 C15 CONECT C15 4 C16 1H15 2H15 N2 CONECT N2 3 C15 C12 C10 CONECT C12 3 N2 N4 C11 CONECT N4 2 C12 C14 CONECT C14 3 N4 H14 N3 CONECT C9 4 C10 1H9C 2H9C C6 CONECT N3 2 C14 C13 CONECT C11 3 C12 C13 N1 CONECT C13 3 N3 C11 N5 CONECT N5 3 C13 1H5N 2H5N CONECT N1 2 C11 C10 CONECT C10 3 N2 C9 N1 CONECT C1 3 C6 H1 C2 CONECT C6 3 C9 C1 C5 CONECT C5 3 C6 H5 C4 CONECT C2 3 C1 H2 C3 CONECT C3 3 C2 H3 C4 CONECT C4 3 C5 C3 O1 CONECT O1 2 C4 C7 CONECT C7 4 O1 1H7C 2H7C 3H7C CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 3H7C 1 C7 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 1H5N 1 N5 CONECT 2H5N 1 N5 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 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 41H18 2H18 3H18 C17 CONECT C17 4 C18 1H17 2H17 C16 CONECT C16 4 C17 1H16 2H16 C15 CONECT C15 4 C16 1H15 2H15 N2 CONECT N2 3 C15 C10 C12 CONECT C12 3 N2 N4 C11 CONECT N4 2 C12 C14 CONECT C14 3 N4 H14 N3 CONECT N3 2 C14 C13 CONECT C11 3 C12 N1 C13 CONECT C13 3 N3 C11 N5 CONECT N5 3 C13 1H5N 2H5N CONECT N1 2 C11 C10 CONECT C10 3 N2 N1 C9 CONECT C9 4 C10 C1 1H9C 2H9C CONECT C1 3 C9 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 O3 C4 CONECT C2 3 C1 H2 C3 CONECT O3 2 C5 C7 CONECT C3 3 C2 H3 C4 CONECT C4 3 C5 C3 O1 CONECT O1 2 C4 C7 CONECT C7 4 O3 O1 1H7C 2H7C CONECT 1H5N 1 N5 CONECT 2H5N 1 N5 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT H6 1 C6 CONECT H2 1 C2 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT H3 1 C3 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 1H19 2H19 3H19 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 1H8C 2H8C 3H8C CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 C9 CONECT C9 4 C1 C10 1H9C 2H9C 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 1H5N 2H5N 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 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 3H8C 1 C8 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 1H5N 1 N5 CONECT 2H5N 1 N5 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 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 1H19 2H19 3H19 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 1H7C 2H7C 3H7C CONECT C3 3 C4 O2 C2 CONECT O2 2 C3 C8 CONECT C8 4 O2 1H8C 2H8C 3H8C CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 C9 CONECT C9 4 C1 C10 1H9C 2H9C 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 1H5N 2H5N 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 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT CL 1 C6 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 3H7C 1 C7 CONECT H2 1 C2 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 3H8C 1 C8 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 1H5N 1 N5 CONECT 2H5N 1 N5 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 END HET PU8 52 HETNAM PU8 9-BUTYL-8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-9H-PURIN- HETNAM 2 PU8 6-YLAMINE FORMUL PU8 C19 H24 N5 O3 CL1 RESIDUE PU9 51 CONECT CL 1 C13 CONECT C13 3CL C15 C12 CONECT C15 3 C13 O3 C17 CONECT O3 2 C15 C20 CONECT C20 4 O3 1H20 2H20 3H20 CONECT C17 3 C15 O2 C16 CONECT O2 2 C17 C19 CONECT C19 4 O2 1H19 2H19 3H19 CONECT C16 3 C17 O1 C14 CONECT O1 2 C16 C18 CONECT C18 4 O1 1H18 2H18 3H18 CONECT C14 3 C16 C12 H14 CONECT C12 3 C13 C14 C6 CONECT C6 4 C12 C5 1H6C 2H6C 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 1H5N 2H5N 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 1H7C 2H7C CONECT C8 4 C7 C9 1H8C 2H8C CONECT C9 4 C8 C10 1H9C 2H9C CONECT C10 2 C9 C11 CONECT C11 2 C10 H11 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT H14 1 C14 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 1H5N 1 N5 CONECT 2H5N 1 N5 CONECT H4 1 C4 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 1H9C 1 C9 CONECT 2H9C 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 N5 O3 CL1 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 1H6A 2H6A CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1H5 2H5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 C1 CONECT C1 4 O4 C2 N1U H1 CONECT C2 4 C1 C3 1H2 2H2 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 HD1 1 O1D CONECT HD2 1 O2D CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H1 1 C1 CONECT H6U 1 C6U CONECT H5U 1 C5U CONECT H3U 1 N3U CONECT H1B 1 O1B CONECT H1A 1 O1A CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H2* 1 C2* CONECT HO2* 1 O2* CONECT H1* 1 C1* CONECT H1G 1 O1G CONECT H2G 1 O2G CONECT H2A 1 C2A CONECT 1H6A 1 N6A CONECT 2H6A 1 N6A CONECT H8A 1 C8A END HET PUA 77 HETSYN PUA U-PI-A-PI HETNAM PUA ADENYLATE-3'-PHOSPHATE-[[2'-DEOXY-URIDINE-5'- HETNAM 2 PUA PHOSPHATE]-3'-PHOSPHATE] FORMUL PUA C19 H27 N7 O20 P4 RESIDUE PUB 85 CONECT CHC 4 C4C C1D 1HHC 2HHC 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 1HMC 2HMC 3HMC CONECT CAC 4 C2C CBC 1HAC 2HAC CONECT CBC 4 CAC CGC 1HBC 2HBC CONECT CGC 3 CBC O1C O2C CONECT O1C 1 CGC CONECT O2C 2 CGC 2HOC CONECT ND 3 HND C1D C4D CONECT C1D 4 CHC ND C2D 1H1D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 ND C3D OD CONECT CMD 4 C2D 1HMD 2HMD 3HMD CONECT CBD 4 CAD 1HBD 2HBD 3HBD CONECT OD 1 C4D CONECT NA 3 HNA C1A C4A CONECT C1A 3 NA C2A OA CONECT C2A 3 C1A C3A CMA CONECT C3A 3 C2A C4A CAA CONECT C4A 4 NA C3A CHA 1H4A CONECT CMA 4 C2A 1HMA 2HMA 3HMA CONECT CBA 4 CAA 1HBA 2HBA 3HBA CONECT OA 1 C1A CONECT CHA 4 C4A C1B 1HHA 2HHA CONECT CAA 4 C3A CBA 1HAA 2HAA CONECT CAD 4 C3D CBD 1HAD 2HAD CONECT NB 3 HNB 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 1HHB CONECT CMB 4 C2B 1HMB 2HMB 3HMB CONECT CAB 4 C3B CBB 1HAB 2HAB CONECT CBB 4 CAB CGB 1HBB 2HBB CONECT CGB 3 CBB O1B O2B CONECT O1B 1 CGB CONECT O2B 2 CGB 2HOB CONECT HND 1 ND CONECT HNA 1 NA CONECT HNB 1 NB CONECT 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT 1H4A 1 C4A CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT 3HBA 1 CBA CONECT 1HHA 1 CHA CONECT 2HHA 1 CHA CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 1HHB 1 CHB CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 2HOC 1 O2C CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT 1HHC 1 CHC CONECT 2HHC 1 CHC CONECT 1H1D 1 C1D CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HBD 1 CBD CONECT 2HBD 1 CBD CONECT 3HBD 1 CBD CONECT 2HOB 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 1H10 2H10 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 1H14 2H14 CONECT O26 2 C14 H26 CONECT H3 1 N3 CONECT H1 1 N1 CONECT H5 1 N5 CONECT 1H10 1 C10 CONECT 2H10 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 1H14 1 C14 CONECT 2H14 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 127 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 1H20 2H20 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 3 C21 C1 HC CONECT C43 4 C11 1H43 2H43 3H43 CONECT C42 4 C7 1H42 2H42 3H42 CONECT C41 4 C4 1H41 2H41 3H41 CONECT C3 3 C4 C2 H3 CONECT C2 4 C3 C1 1H2C 2H2C 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 1H44 2H44 3H44 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 1H45 2H45 3H45 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 1H46 2H46 3H46 CONECT O36 2 C36 C46 CONECT O37 2 C37 HF CONECT O38 2 C38 C47 CONECT C47 4 O38 1H47 2H47 3H47 CONECT C40 4 C39 1H40 2H40 3H40 CONECT C34 4 C33 1H34 2H34 3H34 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HA 1 O13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H21 1 C21 CONECT H10 1 C10 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 3H43 1 C43 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H6 1 C6 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 CONECT H5 1 C5 CONECT HB 1 O5 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 CONECT H3 1 C3 CONECT HC 1 O21 CONECT H22 1 C22 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT H23 1 C23 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT H24 1 C24 CONECT HD 1 O23 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 1 C45 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 H32 1 C32 CONECT HE 1 O32 CONECT H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H39 1 C39 CONECT H38 1 C38 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 1 C40 CONECT H37 1 C37 CONECT HF 1 O37 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 3H46 1 C46 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 3H47 1 C47 END HET PUL 127 HETSYN PUL PULVOMYCIN HETNAM PUL (1S,2S,3E,5E,7E,10S,11S,12S)-12-[(2R,4E,6E,8Z,10R,12E, HETNAM 2 PUL 14E,16Z,18S,19Z)-10,18-DIHYDROXY-12,16,19-TRIMETHYL- HETNAM 3 PUL 11,22-DIOXOOXACYCLODOCOSA-4,6,8,12,14,16,19-HEPTAEN-2- HETNAM 4 PUL YL]-2,11-DIHYDROXY-1,10-DIMETHYL-9-OXOTRIDECA-3,5,7- HETNAM 5 PUL TRIEN-1-YL 6-DEOXY-2,4-DI-O-METHYL-BETA-L- HETNAM 6 PUL GALACTOPYRANOSIDE FORMUL PUL C47 H67 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* C3* O2* H2* CONECT O2* 2 C2* *HO2 CONECT C3* 4 C2* C4* O3* H3* CONECT O3* 2 C3* *HO3 CONECT C4* 4 C3* C5* O4* H4* CONECT O4* 2 C1* C4* CONECT C5* 4 C4* O5* 1H5* 2H5* 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 1H5* 1 C5* CONECT 2H5* 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 1HN2 2HN2 CONECT C4 4 N2 C3 1H4 2H4 CONECT C3 4 C4 C2 1H3 2H3 CONECT C2 4 C3 C1 1H2 2H2 CONECT C1 4 C2 N1 1H1 2H1 CONECT N1 3 C1 1HN1 2HN1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1HN1 1 N1 CONECT 2HN1 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 1H18 2H18 3H18 CONECT C17 4 C18 C16 1H17 2H17 CONECT C16 4 C17 C15 1H16 2H16 CONECT C15 4 C16 N2 1H15 2H15 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 1H5N 2H5N CONECT N1 2 C11 C10 CONECT C10 3 N2 N1 C9 CONECT C9 4 C10 C1 1H9C 2H9C 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 1H7C 2H7C CONECT F 1 C14 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H5N 1 N5 CONECT 2H5N 1 N5 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 END HET PUX 43 HETNAM PUX 8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-2-FLUORO-9H- HETNAM 2 PUX PURIN-6-YLAMINE FORMUL PUX C17 H18 N5 O2 F1 RESIDUE PUY 63 CONECT N 3 CA 1HN 2HN CONECT CA 4 N C HA CB CONECT CB 4 CA 1HB 2HB CG CONECT CG 3 CB CD2 CD1 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG HD2 CE2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 HE2 CZ CONECT CZ 3 CE1 CE2 OM CONECT O 1 C CONECT OM 2 CZ CMZ CONECT CMZ 4 OM 1HMZ 2HMZ 3HMZ CONECT C 3 CA O N3* CONECT O5* 2 H5* C5* CONECT C5* 4 O5* 1H5* 2H5* C4* CONECT C4* 4 C5* H4* O4* C3* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* H1* N9 C2* CONECT N9 3 C1* C8 C4 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 N6 3 C6 C9 C10 CONECT C9 4 N6 1H9 2H9 3H9 CONECT C10 4 N6 1H10 2H10 3H10 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2* 4 C1* H2* O2* C3* CONECT O2* 2 C2* H1 CONECT C3* 4 C4* C2* H3* N3* CONECT N3* 3 C C3* H3 CONECT H5* 1 O5* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT H2* 1 C2* CONECT H1 1 O2* CONECT H3* 1 C3* CONECT H3 1 N3* CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT 1HMZ 1 CMZ CONECT 2HMZ 1 CMZ CONECT 3HMZ 1 CMZ CONECT HE1 1 CE1 CONECT HD1 1 CD1 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 1H17 2H17 CONECT C16 4 C17 C15 1H16 2H16 CONECT C15 4 C16 N2 1H15 2H15 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 1H5N 2H5N 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 1H9C 2H9C CONECT C1 3 C9 C2 C6 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 C7 CONECT C7 4 O2 1H7C 2H7C 3H7C 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 1H8C 2H8C 3H8C CONECT H19 1 C19 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H5N 1 N5 CONECT 2H5N 1 N5 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT H6 1 C6 CONECT H3 1 C3 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 3H7C 1 C7 CONECT H4 1 C4 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 3H8C 1 C8 END HET PUZ 47 HETNAM PUZ 8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9-PENT-9H-PURIN-6- HETNAM 2 PUZ YLAMINE FORMUL PUZ C19 H20 N5 O2 F1 RESIDUE PVA 21 CONECT C1 4 C2 P N H1 CONECT C2 4 C1 C3 CM H2 CONECT C3 4 C2 1H3 2H3 3H3 CONECT CM 4 C2 1HM 2HM 3HM CONECT N 3 C1 1HN 2HN CONECT P 4 C1 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT H1 1 C1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM CONECT 1HN 1 N CONECT 2HN 1 N CONECT 2HOP 1 O2P CONECT 3HOP 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 1H16 2H16 3H16 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C12 O1 1H15 2H15 CONECT O1 2 C15 HO CONECT C11 4 C9 1H11 2H11 3H11 CONECT C10 4 C9 1H10 2H10 3H10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT HN6 1 N6 CONECT HO1 1 OX1 CONECT HN2 1 N2 CONECT H12 1 C12 CONECT H13 1 C13 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT HO 1 O1 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H6A 1 C6A END HET PVB 55 HETNAM PVB PURVALANOL FORMUL PVB C20 H25 N6 O3 CL1 RESIDUE PVD 179 CONECT N1 3 C2 C14 C9 CONECT C2 4 N1 N11 C3 H2 CONECT C3 3 C2 C4 N17 CONECT C4 3 C3 C10 H4 CONECT C5 3 C10 C6 H5 CONECT C6 3 C5 O25 C7 CONECT C7 3 C6 O26 C8 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 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 N1 C13 C15 H14 CONECT C15 3 C14 N27 O16 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 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 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 C31 C29 H28 CONECT C29 4 C28 O30 1H29 2H29 CONECT O30 2 C29 H30 CONECT C31 3 C28 N33 O32 CONECT O32 1 C31 CONECT N33 3 C31 C34 H33 CONECT C34 4 N33 C42 C35 H34 CONECT C35 4 C34 C36 1H35 2H35 CONECT C36 4 C35 C37 1H36 2H36 CONECT C37 4 C36 N38 1H37 2H37 CONECT N38 3 C37 C39 H38 CONECT C39 3 N38 N40 N41 CONECT N40 3 C39 1H40 2H40 CONECT N41 2 C39 H41 CONECT C42 3 C34 N44 O43 CONECT O43 1 C42 CONECT N44 3 C42 C45 H44 CONECT C45 4 N44 C48 C46 H45 CONECT C46 4 C45 O47 1H46 2H46 CONECT O47 2 C46 H47 CONECT C48 3 C45 N50 O49 CONECT O49 1 C48 CONECT N50 3 C48 C52 H50 CONECT C52 4 N50 C61 C53 H52 CONECT C53 4 C52 C54 1H53 2H53 CONECT C54 4 C53 C55 1H54 2H54 CONECT C55 4 C54 N56 1H55 2H55 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 N63 O62 CONECT O62 1 C61 CONECT N63 3 C61 C64 H63 CONECT C64 4 N63 C70 C65 H64 CONECT C65 4 C64 C66 1H65 2H65 CONECT C66 4 C65 C67 1H66 2H66 CONECT C67 4 C66 C68 1H67 2H67 CONECT C68 4 C67 N69 1H68 2H68 CONECT N69 3 C68 C95 H69 CONECT C70 3 C64 N72 O71 CONECT O71 1 C70 CONECT N72 3 C70 C73 H72 CONECT C73 4 N72 C81 C74 H73 CONECT C74 4 C73 C75 1H74 2H74 CONECT C75 4 C74 C76 1H75 2H75 CONECT C76 4 C75 N77 1H76 2H76 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 N83 O82 CONECT O82 1 C81 CONECT N83 3 C81 C84 H83 CONECT C84 4 N83 C88 C85 H84 CONECT C85 4 C84 C87 O86 H85 CONECT O86 2 C85 H86 CONECT C87 4 C85 1H87 2H87 3H87 CONECT C88 3 C84 N90 O89 CONECT O89 1 C88 CONECT N90 3 C88 C91 H90 CONECT C91 4 N90 C92 C95 H91 CONECT C92 4 C91 C94 O93 H92 CONECT O93 2 C92 H93 CONECT C94 4 C92 1H94 2H94 3H94 CONECT C95 3 N69 C91 O96 CONECT O96 1 C95 CONECT 1H94 1 C94 CONECT 2H94 1 C94 CONECT 3H94 1 C94 CONECT H92 1 C92 CONECT H93 1 O93 CONECT H91 1 C91 CONECT H90 1 N90 CONECT H84 1 C84 CONECT H83 1 N83 CONECT H73 1 C73 CONECT 1H74 1 C74 CONECT 2H74 1 C74 CONECT 1H75 1 C75 CONECT 2H75 1 C75 CONECT 1H76 1 C76 CONECT 2H76 1 C76 CONECT H78 1 O78 CONECT H79 1 C79 CONECT H72 1 N72 CONECT H64 1 C64 CONECT 1H65 1 C65 CONECT 2H65 1 C65 CONECT 1H66 1 C66 CONECT 2H66 1 C66 CONECT 1H67 1 C67 CONECT 2H67 1 C67 CONECT 1H68 1 C68 CONECT 2H68 1 C68 CONECT H69 1 N69 CONECT H63 1 N63 CONECT H52 1 C52 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 1H54 1 C54 CONECT 2H54 1 C54 CONECT 1H55 1 C55 CONECT 2H55 1 C55 CONECT H57 1 O57 CONECT H58 1 C58 CONECT H50 1 N50 CONECT H45 1 C45 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT H47 1 O47 CONECT H44 1 N44 CONECT H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT H38 1 N38 CONECT 1H40 1 N40 CONECT 2H40 1 N40 CONECT H41 1 N41 CONECT H33 1 N33 CONECT H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT H30 1 O30 CONECT H27 1 N27 CONECT H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H11 1 N11 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H25 1 O25 CONECT H26 1 O26 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H17 1 N17 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H23 1 O23 CONECT H85 1 C85 CONECT 1H87 1 C87 CONECT 2H87 1 C87 CONECT 3H87 1 C87 CONECT H86 1 O86 END HET PVD 179 HETSYN PVD PYOVERDINE-CHROMOPHORE HETNAM PVD N-({(1R,4AR)-5-[(3-CARBOXYPROPANOYL)AMINO]-8,9- HETNAM 2 PVD DIHYDROXY-2,3,4,4A-TETRAHYDRO-1H-PYRIMIDO[1,2-A] HETNAM 3 PVD QUINOLIN-1-YL}CARBONYL)SERYLARGINYLSERYL-N~5~-FORMYL- HETNAM 4 PVD N~1~-[9-{3-[FORMYL(HYDROXY)AMINO]PROPYL}-3,6-BIS(1- HETNAM 5 PVD HYDROXYETHYL)-2,5,8,11-TETRAOXO-1,4,7,10- HETNAM 6 PVD TETRAAZACYCLOHEXADECAN-12-YL]-N~5~-HYDROXYORNITHINAMIDE FORMUL PVD C55 H85 N17 O22 RESIDUE PVH 24 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OE CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB 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 1HM 2HM 3HM CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD1 1 ND1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 NE2 CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM END HET PVH 24 HETNAM PVH HISTIDINE-METHYL-ESTER FORMUL PVH C7 H12 N3 O2 1+ RESIDUE PVL 8 CONECT O2 1 C2 CONECT C2 3 O2 C3 C1 CONECT C3 2 C2 O3 CONECT O3 1 C3 CONECT C1 4 C2 1H1 2H1 3H1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 END HET PVL 8 HETNAM PVL PYRUVOYL GROUP FORMUL PVL C3 H3 O2 RESIDUE PVN 84 CONECT C31 4 C32 C3 H31 OXT CONECT C32 4 C31 3H32 1H32 2H32 CONECT C3 3 C31 C4 C2 CONECT C2 3 C3 C21 C1 CONECT C21 4 C2 2H21 3H21 1H21 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 2H5C 1H5C CONECT C6 3 C5 C7 N2 CONECT C7 3 C6 C41 C8 CONECT C41 4 C7 1H41 2H41 3H41 CONECT N2 3 C6 C9 HN2 CONECT C9 3 N2 C8 C10 CONECT C8 3 C7 C9 C51 CONECT C51 4 C8 C52 1H51 2H51 CONECT C52 4 C51 C53 2H52 1H52 CONECT C53 3 C52 O54 O55 CONECT O54 2 C53 H54 CONECT O55 1 C53 CONECT C10 3 C9 C11 1H10 CONECT C11 3 C10 C12 N3 CONECT C12 3 C11 C61 C13 CONECT C61 4 C12 1H61 2H61 C62 CONECT C62 4 C61 1H62 2H62 C63 CONECT C63 3 C62 O65 O64 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 3H71 1H71 2H71 CONECT C15 3 C14 1H15 C16 CONECT C16 3 C15 C17 N4 CONECT C17 3 C16 C81 C18 CONECT C81 4 C17 1H81 2H81 3H81 CONECT N4 3 C16 HN4 C19 CONECT C19 3 N4 O19 C18 CONECT O19 1 C19 CONECT C18 3 C17 C19 C91 CONECT C91 4 C18 1H91 2H91 C92 CONECT C92 4 C91 1H92 2H92 3H92 CONECT OXT 2 C31 HXT CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT HC4 1 C4 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT HN1 1 N1 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT HN2 1 N2 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 CONECT 1H10 1 C10 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT H54 1 O54 CONECT 1H61 1 C61 CONECT 2H61 1 C61 CONECT 1H62 1 C62 CONECT 2H62 1 C62 CONECT H65 1 O65 CONECT 1H15 1 C15 CONECT 1H71 1 C71 CONECT 2H71 1 C71 CONECT 3H71 1 C71 CONECT HN4 1 N4 CONECT 1H81 1 C81 CONECT 2H81 1 C81 CONECT 3H81 1 C81 CONECT 1H91 1 C91 CONECT 2H91 1 C91 CONECT 1H92 1 C92 CONECT 2H92 1 C92 CONECT 3H92 1 C92 CONECT H31 1 C31 CONECT 3H32 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 1H15 2H15 3H15 CONECT C16 4 C6 1H16 2H16 3H16 CONECT N7 3 C7 1H7N 2H7N CONECT H 1 C CONECT HA 1 O CONECT H2 1 N2 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT H8 1 C8 CONECT 1H7N 1 N7 CONECT 2H7N 1 N7 CONECT H9 1 C* 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 H2 H3 C2 CONECT C2 4 C1 H4 O7 C3 CONECT C3 4 C2 H5 H6 O5 CONECT O5 2 C3 C4 CONECT C4 3 O5 O6 C5 CONECT O6 1 C4 CONECT C5 4 C4 H7 H8 C6 CONECT C6 4 C5 H9 H10 C7 CONECT C7 4 C6 H11 H12 C8 CONECT C8 4 C7 H13 H14 C9 CONECT C9 4 C8 H15 H16 C10 CONECT C10 4 C9 H17 H18 C11 CONECT C11 4 C10 H19 H20 C12 CONECT C12 4 C11 H21 H22 C13 CONECT C13 4 C12 H23 H24 C14 CONECT C14 4 C13 H25 H26 C15 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 H30 H31 C18 CONECT C18 4 C17 H32 H33 C19 CONECT C19 4 C18 H34 H35 C20 CONECT C20 4 C19 H36 H37 C21 CONECT C21 4 C20 H38 H39 C22 CONECT C22 4 C21 H40 H41 C23 CONECT C23 4 C22 H42 H43 C24 CONECT C24 4 C23 H44 H45 C25 CONECT C25 4 C24 H46 H47 C26 CONECT C26 4 C25 H48 H49 C27 CONECT C27 4 C26 H50 H51 H52 CONECT H1 1 O3 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 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 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 END HET PX2 88 HETNAM PX2 1,2-DILAUROYL-SN-GLYCERO-3-PHOSPHATE FORMUL PX2 C27 H52 O8 P1 RESIDUE PX4 118 CONECT O1 1 P1 CONECT O2 1 P1 CONECT P1 4 O1 O2 O4 O3 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 C10 O6 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 H43 1 C22 CONECT H44 1 C22 CONECT H45 1 C22 CONECT H41 1 C21 CONECT H42 1 C21 CONECT H39 1 C20 CONECT H40 1 C20 CONECT H37 1 C19 CONECT H38 1 C19 CONECT H35 1 C18 CONECT H36 1 C18 CONECT H33 1 C17 CONECT H34 1 C17 CONECT H31 1 C16 CONECT H32 1 C16 CONECT H29 1 C15 CONECT H30 1 C15 CONECT H27 1 C14 CONECT H28 1 C14 CONECT H25 1 C13 CONECT H26 1 C13 CONECT H23 1 C12 CONECT H24 1 C12 CONECT H21 1 C11 CONECT H22 1 C11 CONECT H19 1 C10 CONECT H20 1 C10 CONECT H17 1 C8 CONECT H18 1 C8 CONECT H16 1 C7 CONECT H14 1 C6 CONECT H15 1 C6 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 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 118 HETNAM PX4 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE FORMUL PX4 C36 H72 N1 O8 P1 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 H2 H3 C2 CONECT C2 4 C1 H4 O7 C3 CONECT C3 4 C2 H5 H6 O5 CONECT O5 2 C3 C4 CONECT C4 3 O5 O6 C5 CONECT O6 1 C4 CONECT C5 4 C4 H7 H8 C6 CONECT C6 4 C5 H9 H10 C7 CONECT C7 4 C6 H11 H12 C8 CONECT C8 4 C7 H13 H14 C9 CONECT C9 4 C8 H15 H16 C10 CONECT C10 4 C9 H17 H18 C11 CONECT C11 4 C10 H19 H20 C12 CONECT C12 4 C11 H21 H22 C13 CONECT C13 4 C12 H23 H24 C14 CONECT C14 4 C13 H25 H26 C15 CONECT C15 4 C14 H27 H28 C16 CONECT C16 4 C15 H29 H30 C17 CONECT C17 4 C16 H31 H32 C18 CONECT C18 4 C17 H33 H34 C19 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 H38 H39 C22 CONECT C22 4 C21 H40 H41 C23 CONECT C23 4 C22 H42 H43 C24 CONECT C24 4 C23 H44 H45 C25 CONECT C25 4 C24 H46 H47 C26 CONECT C26 4 C25 H48 H49 C27 CONECT C27 4 C26 H50 H51 C28 CONECT C28 4 C27 H52 H53 C29 CONECT C29 4 C28 H54 H55 C30 CONECT C30 4 C29 H56 H57 C31 CONECT C31 4 C30 H58 H59 C32 CONECT C32 4 C31 H60 H61 C33 CONECT C33 4 C32 H62 H63 C34 CONECT C34 4 C33 H64 H65 C35 CONECT C35 4 C34 H66 H67 H68 CONECT H1 1 O3 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 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 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 END HET PX6 112 HETNAM PX6 1,2-DIPALMITOYL-SN-GLYCERO-3-PHOSPHATE FORMUL PX6 C35 H68 O8 P1 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 H2 H3 C2 CONECT C2 4 C1 H4 O7 C3 CONECT C3 4 C2 H5 H6 O5 CONECT O5 2 C3 C4 CONECT C4 3 O5 O6 C5 CONECT O6 1 C4 CONECT C5 4 C4 H7 H8 C6 CONECT C6 4 C5 H9 H10 C7 CONECT C7 4 C6 H11 H12 C8 CONECT C8 4 C7 H13 H14 C9 CONECT C9 4 C8 H15 H16 C10 CONECT C10 4 C9 H17 H18 C11 CONECT C11 4 C10 H19 H20 C12 CONECT C12 4 C11 H21 H22 C13 CONECT C13 4 C12 H23 H24 C14 CONECT C14 4 C13 H25 H26 C15 CONECT C15 4 C14 H27 H28 C16 CONECT C16 4 C15 H29 H30 C17 CONECT C17 4 C16 H31 H32 C18 CONECT C18 4 C17 H33 H34 C19 CONECT C19 4 C18 H35 H36 C20 CONECT C20 4 C19 H37 H38 C21 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 H42 H43 C24 CONECT C24 4 C23 H44 H45 C25 CONECT C25 4 C24 H46 H47 C26 CONECT C26 4 C25 H48 H49 C27 CONECT C27 4 C26 H50 H51 C28 CONECT C28 4 C27 H52 H53 C29 CONECT C29 4 C28 H54 H55 C30 CONECT C30 4 C29 H56 H57 C31 CONECT C31 4 C30 H58 H59 C32 CONECT C32 4 C31 H60 H61 C33 CONECT C33 4 C32 H62 H63 C34 CONECT C34 4 C33 H64 H65 C35 CONECT C35 4 C34 H66 H67 C36 CONECT C36 4 C35 H68 H69 C37 CONECT C37 4 C36 H70 H71 C38 CONECT C38 4 C37 H72 H73 C39 CONECT C39 4 C38 H74 H75 H76 CONECT H1 1 O3 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 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 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 END HET PX8 124 HETNAM PX8 1,2-DISTEAROYL-SN-GLYCERO-3-PHOSPHATE FORMUL PX8 C39 H76 O8 P1 RESIDUE PXA 33 CONECT C1 3 C2 C C11 CONECT C 3 C1 O H CONECT O 1 C CONECT C2 3 C1 C3 N2 CONECT N2 3 C2 1HN2 2HN2 CONECT C3 3 C2 C4 O3 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 C14 C* 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 1H15 2H15 3H15 CONECT C16 4 C6 1H16 2H16 3H16 CONECT H 1 C CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H7 1 C7 CONECT H* 1 C* CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 END HET PXA 33 HETSYN PXA (8-AZA)PHENOXAZINE HETNAM PXA 2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-10-DEHYDRO-3- HETNAM 2 PXA OXO(8-AZA)PHENOXAZINE FORMUL PXA C15 H11 N3 O4 RESIDUE PXF 34 CONECT C1 3 C2 C C11 CONECT C 3 C1 O H CONECT O 1 C CONECT C2 3 C1 C3 N2 CONECT N2 3 C2 1HN2 2HN2 CONECT C3 3 C2 C4 O3 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 F8 CONECT F8 1 C8 CONECT C9 3 C8 C14 C* 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 1H15 2H15 3H15 CONECT C16 4 C6 1H16 2H16 3H16 CONECT H 1 C CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H7 1 C7 CONECT H* 1 C* CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 END HET PXF 34 HETSYN PXF 8-FLOURO-PHENOXAZINE HETNAM PXF 2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-10-DEHYDRO-8- HETNAM 2 PXF FLUORO-3-OXOPHENOXAZINE FORMUL PXF C16 H11 N2 O4 F1 RESIDUE PXG 42 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 1H2A 2H2A 3H2A 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 1H5A 2H5A CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 2 P 1HOP CONECT OP2 2 P 2HOP CONECT OP3 1 P CONECT C4 3 C3 C5 C4A CONECT C4A 4 C4 N9 1H4A 2H4A 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 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT HO3 1 O3 CONECT H6 1 C6 CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 1HOP 1 OP1 CONECT 2HOP 1 OP2 CONECT 1H4A 1 C4A CONECT 2H4A 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 76 CONECT C1 4 C2 1H1C 2H1C 3H1C CONECT C2 4 C1 C3 1H2C 2H2C CONECT C3 4 C2 O1 C24 H3 CONECT O1 3 C3 C4 H1 CONECT C4 3 O1 O2 C5 CONECT O2 1 C4 CONECT C5 4 C4 C6 C7 H5 CONECT C6 4 C5 1H6C 2H6C 3H6C CONECT C7 4 C5 O3 H7 C16 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 1H10 2H10 3H10 CONECT C11 4 C9 C12 1H11 2H11 CONECT C12 4 C11 N1 C15 H12 CONECT N1 3 C12 C13 C14 CONECT C13 4 N1 1H13 2H13 3H13 CONECT C14 4 N1 1H14 2H14 3H14 CONECT C15 4 C8 C12 O5 H15 CONECT O5 2 C15 HA CONECT C16 4 C7 C17 C18 H16 CONECT C17 4 C16 1H17 2H17 3H17 CONECT C18 4 C16 C19 1H18 2H18 CONECT C19 4 C18 C20 C21 H19 CONECT C20 4 C19 1H20 2H20 3H20 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 1H25 2H25 3H25 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 3H1C 1 C1 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT H3 1 C3 CONECT H1 1 O1 CONECT H24 1 C24 CONECT H5 1 C5 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 3H6C 1 C6 CONECT H7 1 C7 CONECT H16 1 C16 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT HA 1 O5 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 END HET PXI 76 HETNAM PXI 4-{[4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLTETRAHYDRO-2H- HETNAM 2 PXI PYRAN-2-YL]OXY}-12-ETHYL-3,5,7,11- HETNAM 3 PXI TETRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE FORMUL PXI C25 H44 N1 O6 RESIDUE PXL 21 CONECT OP4 2 C5A HP4 CONECT C5A 4 OP4 C5 1H5A 2H5A CONECT C5 3 C5A C6 C4 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 C2A C3 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 1H2A 2H2A 3H2A CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT H6 1 C6 CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT HP4 1 OP4 CONECT H4A 1 C4A CONECT HO3 1 O3 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 C3 C2A CONECT C2A 4 C2 1H2A 2H2A 3H2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 C4A CONECT C5 3 C4 C6 C5A CONECT C5A 4 C5 1H5A 2H5A O5 CONECT O5 2 C5A HO5 CONECT C6 3 N1 C5 H6 CONECT C4A 4 C4 1H4A 2H4A N4 CONECT N4 3 C4A 1HN4 2HN4 CONECT HO3 1 O3 CONECT H6 1 C6 CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT HO5 1 O5 CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A 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 1H2A 2H2A 3H2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 O4A 1H4A 2H4A CONECT O4A 2 C4A 4HOA CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P 1H5A 2H5A CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT HO3 1 O3 CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT H6 1 C6 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 4HOA 1 O4A END HET PXP 28 HETNAM PXP PYRIDOXINE-5'-PHOSPHATE FORMUL PXP C8 H12 N1 O6 P1 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 1H1' 2H1' 3H1' CONECT C4' 4 C4 1H4' 2H4' 3H4' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 3H1' 1 C1' CONECT 1H4' 1 C4' CONECT 2H4' 1 C4' CONECT 3H4' 1 C4' END HET PXY 18 HETNAM PXY PARA-XYLENE FORMUL PXY C8 H10 RESIDUE PXZ 34 CONECT C1 3 C2 C C11 CONECT C 3 C1 O H CONECT O 1 C CONECT C2 3 C1 C3 N2 CONECT N2 3 C2 1HN2 2HN2 CONECT C3 3 C2 C4 O3 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 C14 C* 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 1H15 2H15 3H15 CONECT C16 4 C6 1H16 2H16 3H16 CONECT H 1 C CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H* 1 C* CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 END HET PXZ 34 HETSYN PXZ PHENOXAZINE HETNAM PXZ 2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-10-DEHYDRO- HETNAM 2 PXZ PHENOXAZIN-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 HN4 C5 CONECT C5 3 C1 N4 H5 CONECT C8 3 C1 C21 C25 CONECT C10 3 C2 C16 N12 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 C28 C22 CONECT C22 3 C21 C31 N23 CONECT N23 2 C22 C24 CONECT C24 3 N23 H24 C25 CONECT C25 3 C8 C24 H25 CONECT C28 3 C21 H28 C29 CONECT C29 3 C28 H29 C30 CONECT C30 3 C29 H30 C31 CONECT C31 3 C22 C30 H31 CONECT HN4 1 N4 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H5 1 C5 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H24 1 C24 CONECT H25 1 C25 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 1H 2H CONECT S 2 C HS CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H 1 C CONECT 2H 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 N7 C2 C4 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 C15 C11 CONECT O10 1 C8 CONECT C11 3 C9 C19 C12 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 1H18 2H18 CONECT C19 4 C11 N20 1H19 2H19 CONECT N20 3 C19 C21 H20 CONECT C21 3 N20 C22 O24 CONECT C22 4 C21 N23 1H22 2H22 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 1H33 2H33 3H33 CONECT C34 4 C32 1H34 2H34 3H34 CONECT C35 3 C30 C36 H35 CONECT C36 3 C35 C37 N40 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C41 C39 CONECT C39 3 C30 C38 H39 CONECT N40 3 C36 1H40 2H40 CONECT C41 3 C38 N42 O46 CONECT N42 3 C41 C43 H42 CONECT C43 4 N42 C44 C47 H43 CONECT C44 4 C43 C45 1H44 2H44 CONECT C45 4 C44 1H45 2H45 3H45 CONECT O46 1 C41 CONECT C47 4 C43 1H47 2H47 3H47 CONECT O48 1 C25 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 1 C45 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT H43 1 C43 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 3H47 1 C47 CONECT H42 1 N42 CONECT H37 1 C37 CONECT 1H40 1 N40 CONECT 2H40 1 N40 CONECT H35 1 C35 CONECT H39 1 C39 CONECT H28 1 C28 CONECT H31 1 N31 CONECT H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H20 1 N20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT HN7 1 N7 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H17 1 N17 CONECT 1H18 1 N18 CONECT 2H18 1 N18 END HET PY3 88 HETNAM PY3 5-[AMINO(IMINO)METHYL]-2-[({[6-[3-AMINO-5-({[(1R)-1- HETNAM 2 PY3 METHYLPROPYL]AMINO}CARBONYL)PHENYL]-3-(ISOPROPYLAMINO) HETNAM 3 PY3 -2-OXOPYRAZIN-1(2H)-YL]ACETYL}AMINO)METHYL]-N-PYRIDIN- HETNAM 4 PY3 4-YLBENZAMIDE FORMUL PY3 C34 H40 N10 O4 RESIDUE PY4 41 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 1H2A 2H2A 3H2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N 1H4A 2H4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P 1H5A 2H5A CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP 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 1HB 2HB CG CONECT CG 4 CB HG1 HG2 HG3 CONECT OXT 2 C HXT CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT HO3 1 O3 CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT H6 1 C6 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 1H2A 2H2A 3H2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N 1H4A 2H4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P 1H5A 2H5A CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP 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 1HB 2HB CG CONECT CG 4 CB HG1 HG2 CD CONECT CD 4 CG HD1 HD2 HD3 CONECT OXT 2 C HXT CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT HO3 1 O3 CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT H6 1 C6 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 1H2A 2H2A 3H2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N 1H4A 2H4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P 1H5A 2H5A CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP 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 1HB 2HB CG CONECT CG 4 CB HG1 HG2 CD CONECT CD 4 CG HD1 HD2 CE CONECT CE 4 CD HE1 HE2 HE3 CONECT OXT 2 C HXT CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT HO3 1 O3 CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT H6 1 C6 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 C6 C2 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C7 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C7 4 C4 O8 1H7 2H7 CONECT O8 2 C7 HO8 CONECT HO8 1 O8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 END HET PY7 15 HETSYN PY7 4-PYRIDYLCARBINOL HETNAM PY7 PYRIDIN-4-YLMETHANOL FORMUL PY7 C6 H7 N1 O1 RESIDUE PYA 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 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 1HB 2HB CONECT CA 4 CB N C HA CONECT N 3 CA 1HN 2HN CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 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 1HD 2HD 3HD CONECT C 3 CG1 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HB 1 CB CONECT HB1 1 CB1 CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 3HD 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 1H3 CONECT C4 3 C3 C5 1H4 CONECT C5 3 C4 N6 1H6 CONECT N6 3 C2 C5 HN6 CONECT HN6 1 N6 CONECT 1H6 1 C5 CONECT 1H4 1 C4 CONECT 1H3 1 C3 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' 1HM2 2HM2 3HM2 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' 1HN4 2HN4 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 N1' C5' HC6' CONECT C7' 4 C5' 1HC7 2HC7 3HC7 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT 1HN4 1 N4' CONECT 2HN4 1 N4' CONECT 1HC7 1 C7' CONECT 2HC7 1 C7' CONECT 3HC7 1 C7' CONECT HC6' 1 C6' 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 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 O5 1H5 2H5 CONECT O5 2 C1 C5 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 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 C7 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C7 4 C3 O7 1H7 2H7 CONECT O7 2 C7 HO7 CONECT HO7 1 O7 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 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 O1 C6 C2 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 HO1 1 O1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HO3 1 O3 CONECT HO2 1 O2 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 1HM2 2HM2 3HM2 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 1H7A 2H7A 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 1HM6 2HM6 CONECT CM7 4 CM6 OM7 1HM7 2HM7 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 1HM4 2HM4 3HM4 CONECT C4A 3 C5A N4A N3A CONECT N4A 3 C4A 1H4A 2H4A CONECT N3A 2 C2A C4A CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT H6A 1 C6A CONECT 1H7A 1 C7A CONECT 2H7A 1 C7A CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT 1HM6 1 CM6 CONECT 2HM6 1 CM6 CONECT 1HM7 1 CM7 CONECT 2HM7 1 CM7 CONECT H2A 1 O2A CONECT H2B 1 O2B CONECT H3B 1 O3B CONECT 1HM4 1 CM4 CONECT 2HM4 1 CM4 CONECT 3HM4 1 CM4 CONECT 1H4A 1 N4A CONECT 2H4A 1 N4A END HET PYI 48 HETSYN PYI PYRITHIAMIN PYROPHOSPHATE HETNAM PYI 1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-(2-{ HETNAM 2 PYI [HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-2- HETNAM 3 PYI METHYLPYRIDINIUM FORMUL PYI C14 H21 N4 O7 P2 1+ RESIDUE PYL 18 CONECT CB 4 CX CG 1HCB 2HCB CONECT CX 4 CB 1HCX 2HCX 3HCX CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 1HCD CONECT CD2 3 CG CE2 2HCD CONECT CE1 3 CD1 CZ 1HCE CONECT CE2 3 CD2 CZ 2HCE CONECT CZ 3 CE1 CE2 1HCZ CONECT 1HCX 1 CX CONECT 2HCX 1 CX CONECT 3HCX 1 CX CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT 1HCD 1 CD1 CONECT 2HCD 1 CD2 CONECT 1HCE 1 CE1 CONECT 2HCE 1 CE2 CONECT 1HCZ 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 2HN1 1HN1 CONECT O1 1 C1 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 3H3 2H3 1H3 CONECT 2HN1 1 N1 CONECT 1HN1 1 N1 CONECT 3H3 1 C3 CONECT 2H3 1 C3 CONECT 1H3 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 1H2 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 N CONECT C5 3 C4 C6 1H5 CONECT C6 3 C5 C7 N13 CONECT C7 3 C6 C8 1H7 CONECT C8 3 C3 C7 1H8 CONECT C9 3 C C10 1H9 CONECT C10 3 C9 C11 1H10 CONECT C11 3 C10 C12 N1 CONECT C12 3 C1 C11 1H12 CONECT N 2 C1 C4 CONECT N13 3 C6 C14 1HN CONECT C14 3 N13 C15 O14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 N22 1H16 2H16 CONECT O14 1 C14 CONECT N1 3 C11 C17 1HN1 CONECT C17 3 N1 C18 O1 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 N27 1H19 2H19 CONECT O1 1 C17 CONECT C21 4 N22 C24 1H21 2H21 CONECT N22 3 C16 C21 C23 CONECT C23 4 N22 C25 1H23 2H23 CONECT C24 4 C21 C25 1H24 2H24 CONECT C25 4 C23 C24 1H25 2H25 CONECT C26 4 N27 C29 1H26 2H26 CONECT N27 3 C19 C26 C28 CONECT C28 4 N27 C30 1H28 2H28 CONECT C29 4 C26 C30 1H29 2H29 CONECT C30 4 C28 C29 1H30 2H30 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1HN1 1 N1 CONECT 1H12 1 C12 CONECT 1H10 1 C10 CONECT 1H9 1 C9 CONECT 1H2 1 C2 CONECT 1H8 1 C8 CONECT 1H5 1 C5 CONECT 1H7 1 C7 CONECT 1HN 1 N13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H21 1 C21 CONECT 2H21 1 C21 END HET PYN 67 HETNAM PYN 3-PYRROLIDIN-1-YL-N-[6-(3-PYRROLIDIN-1-YL- HETNAM 2 PYN PROPIONYLAMINO)-ACRIDIN-3-YL]-PROPIONAMIDE FORMUL PYN C27 H33 N5 O2 RESIDUE PYO 33 CONECT O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 2 P 1HOP CONECT O2P 1 P CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 3HO CONECT C2* 4 C3* C1* O2* H2* CONECT O2* 2 C2* 2HO 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 3HOP 1 O3P CONECT 1HOP 1 O1P CONECT 2H5* 1 C5* CONECT 1H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 3HO 1 O3* CONECT H2* 1 C2* CONECT 2HO 1 O2* CONECT H1* 1 C1* 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 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* 1H5* 2H5* C4* CONECT C4* 4 C5* H4* O4* C3* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* H1* C10 C2* CONECT C1 3 H1 C2 C10 CONECT C2 3 C1 H2 C12 CONECT C3 3 H3 C4 C12 CONECT C4 3 C3 H4 C13 CONECT C5 3 H5 C6 C13 CONECT C6 3 C5 H6 C7 CONECT C7 3 C6 H7 C14 CONECT C8 3 H8 C9 C14 CONECT C9 3 C8 H9 C11 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* 1H2* 2H2* C3* CONECT C3* 4 C4* C2* H3* O3* CONECT O3* 2 C3* H3T CONECT O3P 2 P 3HOP CONECT 1H5* 1 C5* CONECT 2H5* 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 2H2* 1 C2* CONECT 1H2* 1 C2* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT 2HOP 1 O2P CONECT 3HOP 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 1H1 CONECT C2 3 C1 C3 C12 CONECT C3 3 C2 C5 N8 CONECT C5 3 C3 C6 C13 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 N8 1H7 2H7 CONECT N8 3 C3 C7 C9 CONECT C9 3 N8 O10 C11 CONECT O10 1 C9 CONECT C11 4 C9 C12 1H11 2H11 CONECT C12 4 C2 C11 1H12 2H12 CONECT C13 3 C5 C14 1H13 CONECT C14 3 C1 C13 1H14 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H1 1 C1 CONECT 1H14 1 C14 CONECT 1H13 1 C13 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 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 1H3 2H3 3H3 CONECT HO2 1 O2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 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 1HN 2HN CONECT CA 3 N C CB CONECT CB 3 CA 1HC 2HC CONECT C 3 CA NT O CONECT NT 3 C 1HT 2HT CONECT O 1 C CONECT 1HC 1 CB CONECT 2HC 1 CB CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HT 1 NT CONECT 2HT 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 1HN 2HN 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 1HB 2HB CONECT SG 2 CB SD CONECT SD 2 SG CE CONECT CE 4 SD C1 1HE 2HE CONECT C1 3 CE C2 C6 CONECT C2 3 C1 N3 H2 CONECT C6 3 C1 C5 CM6 CONECT N3 2 C2 C4 CONECT C5 3 C6 C4 O5 CONECT CM6 4 C6 N6 1HM6 2HM6 CONECT C4 3 N3 C5 CM4 CONECT O5 2 C5 HO5 CONECT N6 3 CM6 1HN6 2HN6 CONECT CM4 4 C4 1HM4 2HM4 3HM4 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT H2 1 C2 CONECT 1HM6 1 CM6 CONECT 2HM6 1 CM6 CONECT HO5 1 O5 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT 1HM4 1 CM4 CONECT 2HM4 1 CM4 CONECT 3HM4 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 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 2HO* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H3T CONECT O3P 2 P 3HOP CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H2* 1 C2* CONECT 2HO* 1 O2* 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 H3T 1 O3* 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 C5 I4 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 N2 I1 RESIDUE PZ1 83 CONECT C1 4 O1 1H1C 2H1C 3H1C CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C5 CONECT C3 3 C2 C4 C8 CONECT C4 4 C3 O2 1H4C 2H4C 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 1H21 2H21 CONECT N2 3 C21 C22 H2 CONECT C22 4 N2 C23 1H22 2H22 CONECT C23 3 C22 N3 O5 CONECT N3 3 C20 C23 C26 CONECT O5 1 C23 CONECT C24 4 C20 O6 1H24 2H24 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 1H31 2H31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 O2 C32 1H33 2H33 CONECT C34 4 C19 O3 1H34 2H34 CONECT C9 3 C10 C14 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C15 CONECT C12 3 C11 C13 N1 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 1H18 2H18 CONECT C19 4 C34 C18 1H19 2H19 CONECT O3 2 C34 H3 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 3H1C 1 C1 CONECT H5 1 C5 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT H8 1 C8 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H2 1 N2 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H25 1 C25 CONECT H30 1 C30 CONECT H27 1 C27 CONECT H28 1 C28 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H3 1 O3 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 END HET PZ1 83 HETNAM PZ1 (6R)-6-({[1-(3-HYDROXYPROPYL)-1,7-DIHYDROQUINOLIN-7- HETNAM 2 PZ1 YL]OXY}METHYL)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY} HETNAM 3 PZ1 PHENYL)PIPERAZIN-2-ONE FORMUL PZ1 C34 H40 N3 O6 RESIDUE PZA 14 CONECT C 3 N1 O C4 CONECT N1 3 C H1 H2 CONECT O 1 C CONECT C1 3 N3 H3 C2 CONECT C2 3 C1 H5 N2 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 PZN 85 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 N1 1H6 2H6 CONECT N1 3 C6 C8 C7 CONECT C7 4 N1 1H7 2H7 3H7 CONECT C8 4 N1 C9 1H8 2H8 CONECT C9 3 C8 C10 O1 CONECT O1 1 C9 CONECT C10 4 C9 C11 H10 N2 CONECT N2 3 C10 HN2 C13 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 3 C11 O2 O3 CONECT O2 1 C12 CONECT O3 1 C12 CONECT C13 3 N2 O4 C14 CONECT C14 4 C13 H14 N3 C15 CONECT O4 1 C13 CONECT C15 4 C14 1H15 2H15 C16 CONECT C16 4 C15 1H16 2H16 3H16 CONECT N3 3 C14 C24 C17 CONECT C18 3 N4 N5 C17 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 1H23 2H23 3H23 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C22 4 C20 1H22 2H22 3H22 CONECT N5 3 C18 HN5 C25 CONECT C25 4 N5 1H25 2H25 C26 CONECT C26 3 C25 N6 C27 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 1H28 2H28 3H28 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H10 1 C10 CONECT HN2 1 N2 CONECT H14 1 C14 CONECT H24 1 C24 CONECT HN5 1 N5 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 END HET PZN 85 HETNAM PZN 3-(2-{5-TERT-BUTYL-3-[(4-METHYL-FURAZAN-3-YLMETHYL)- HETNAM 2 PZN AMINO]-2-OXO-2H-PYRAZIN-1-YL}-BUTYRYLAMINO)-5-(HEXYL- HETNAM 3 PZN METHYL-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 HN2 1 N2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C1 C3 C5 H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C13 1H6 2H6 CONECT C7 3 C8 C19 H7 CONECT C8 3 C7 C12 H8 CONECT C9 4 C10 C12 1H9 2H9 CONECT C10 4 C9 N2 1H10 2H10 CONECT C11 3 C12 C17 C18 CONECT C12 3 C8 C9 C11 CONECT C13 4 C2 C6 1H13 2H13 CONECT C14 3 C15 N2 O2 CONECT C15 4 C14 N1 1H15 2H15 CONECT C16 4 C17 N1 1H16 2H16 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 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 1H7 2H7 CONECT C27 4 C7 N5 C18 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 1H9 2H9 CONECT C12 3 C9 C21 S37 CONECT C21 3 C12 C23 H21 CONECT C23 3 C21 C14 H23 CONECT C14 3 C23 C17 S37 CONECT S37 2 C12 C14 CONECT C17 4 C14 N3 1H17 2H17 CONECT N3 3 C17 C19 HN3 CONECT C19 3 N3 O34 C20 CONECT O34 1 C19 CONECT C20 3 C19 C26 C22 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 C16 N1 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 1H1 2H1 3H1 CONECT H36 1 O36 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H27 1 C27 CONECT HN5 1 N5 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H21 1 C21 CONECT H23 1 C23 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT HN3 1 N3 CONECT H26 1 C26 CONECT H25 1 C25 CONECT HN2 1 N2 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H22 1 C22 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H28 1 C28 CONECT H16 1 C16 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 1H50 2H50 CONECT C40 4 C48 C41 N39 H40 CONECT C41 4 C40 C42 1H41 2H41 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 1H32 2H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 3 C33 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 1H36 2H36 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 1H21 2H21 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 1H19 2H19 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 1H4 2H4 3H4 CONECT C3 4 C1 1H3 2H3 3H3 CONECT C2 4 C1 1H2 2H2 3H2 CONECT C10 4 C9 C11 1H10 2H10 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H30 1 N30 CONECT H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H36 1 N36 CONECT 2H36 1 N36 CONECT H39 1 N39 CONECT 1H50 1 N50 CONECT 2H50 1 N50 CONECT H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 END HET Q50 97 HETNAM Q50 {(1S)-1-BENZYL-4-[3-CARBAMOYL-1-(1-CARBAMOYL-2-PHENYL- HETNAM 2 Q50 ETHYLCARBAMOYL)-(S)-PROPYLCARBAMOYL]-2-OXO-5-PHENYL- HETNAM 3 Q50 PENTYL}-CARBAMIC ACID TERT-BUTYL ESTER FORMUL Q50 C38 H47 N5 O7 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 1H2 2H2 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 1H7 2H7 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 1H31 2H31 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 1H61 2H61 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 1H76 2H76 CONECT C26 4 C23 O26 1H26 2H26 CONECT O76 2 C76 H76 CONECT O26 2 C26 HO6 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT 1H61 1 C61 CONECT 2H61 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 1H76 1 C76 CONECT 2H76 1 C76 CONECT 1H26 1 C26 CONECT 2H26 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- HETNAM 2 Q82 BIS(HYDROXY)-1,3-BIS(4-HYDROXYMETHYL)METHYL]-4,7- HETNAM 3 Q82 BIS(PHENYLMETHYL)-2H-1,3-DIAZEPIN-2-YLIDENE]CYANAMIDE} FORMUL Q82 C36 H38 N4 O4 RESIDUE QLG 39 CONECT N 2 CA1 HN CONECT CA1 3 N C1 CB1 CONECT CA2 3 CB2 N2 C2 CONECT CA3 4 N3 C 1HA3 2HA3 CONECT C 3 CA3 OXT O CONECT O 1 C CONECT CB1 4 CA1 CG1 1HB1 2HB1 CONECT CB2 3 CA2 CG2 HB2 CONECT CG1 4 CB1 CD3 1HG1 2HG1 CONECT CG2 4 CB2 CD1 CD2 HG2 CONECT CD1 4 CG2 1HD1 2HD1 3HD1 CONECT CD2 4 CG2 1HD2 2HD2 3HD2 CONECT CD3 3 CG1 NE1 OE1 CONECT NE1 3 CD3 1HE1 2HE1 CONECT OE1 1 CD3 CONECT C1 3 CA1 N2 N3 CONECT C2 3 CA2 N3 O2 CONECT N2 2 CA2 C1 CONECT O2 1 C2 CONECT N3 3 CA3 C1 C2 CONECT OXT 2 C HXT CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT HG2 1 CG2 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 1 CD2 CONECT HB2 1 CB2 CONECT HN 1 N CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 1HE1 1 NE1 CONECT 2HE1 1 NE1 CONECT 1HA3 1 CA3 CONECT 2HA3 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- HETNAM 2 QLG METHYLPROPYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL] HETNAM 3 QLG ACETIC ACID FORMUL QLG C13 H18 N4 O4 RESIDUE QMS 25 CONECT O2 1 S1 CONECT S1 4 O2 C7 O1 N1 CONECT O1 1 S1 CONECT C7 4 S1 1H7 2H7 3H7 CONECT N1 3 S1 C3 HN1 CONECT C3 3 N1 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C4 3 C3 C5 N2 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 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 1H29 2H29 3H29 CONECT C28 4 C29 C27 1H28 2H28 CONECT C27 4 C28 C26 1H27 2H27 CONECT C26 4 C27 C25 1H26 2H26 CONECT C25 4 C26 C24 1H25 2H25 CONECT C24 4 C25 C23 1H24 2H24 CONECT C23 4 C24 C22 1H23 2H23 CONECT C22 4 C23 C21 1H22 2H22 CONECT C21 4 C22 C2 1H21 2H21 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 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 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 1HAW 2HAW 3HAW 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 1HAW 1 CAW CONECT 2HAW 1 CAW CONECT 3HAW 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 H1 N2 N6 CONECT C5 3 N19 C4 N6 CONECT C4 3 C5 H4 C3 CONECT C3 3 C4 N2 N7 CONECT C11 3 H11 C10 C12 CONECT C10 3 C11 C33 C9 CONECT C9 3 C10 H9 C8 CONECT C8 3 C9 C13 N7 CONECT C12 3 C11 H12 C13 CONECT C17 2 C16 N18 CONECT C16 4 C17 1H16 2H16 N7 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 1H27 2H27 CONECT C28 4 C27 C29 O33 H28 CONECT C29 4 C28 N30 1H29 2H29 CONECT N30 3 C29 C31 C32 CONECT C31 4 N30 1H31 2H31 3H31 CONECT C32 4 N30 1H32 2H32 3H32 CONECT O33 2 C28 H33 CONECT CL1 1 C13 CONECT C33 4 C10 1H33 2H33 3H33 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H19 1 N19 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H9 1 C9 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H25 1 C25 CONECT H24 1 C24 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT H33 1 O33 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 END HET QQ2 60 HETNAM QQ2 [(2-CHLORO-5-METHYLPHENYL){6-[(4-{[(2R)-3- HETNAM 2 QQ2 (DIMETHYLAMINO)-2-HYDROXYPROPYL]OXY}PHENYL)AMINO] HETNAM 3 QQ2 PYRIMIDIN-4-YL}AMINO]ACETONITRILE FORMUL QQ2 C24 H27 N6 O2 CL1 RESIDUE QSI 54 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 3 CG OE1 NE2 CONECT OE1 1 CD CONECT NE2 3 CD 1HN2 2HN2 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' 1H5' 2H5' 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 1HN6 2HN6 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HN2 1 NE2 CONECT 2HN2 1 NE2 CONECT HN0 1 N10 CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 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 CONECT O 0 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 1HC7 2HC7 CONECT C13 4 C4 O15 C14 H13 CONECT O15 2 C13 H15 CONECT C5 3 C10 C6 HC5 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C6 3 C7 C5 HC6 CONECT O1' 2 C11 H1' CONECT HC3 1 C3 CONECT HC8 1 C8 CONECT H16 1 O16 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT H13 1 C13 CONECT H15 1 O15 CONECT HC5 1 C5 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 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 59 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 1H20 2H20 3H20 CONECT C21 4 C19 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 N24 1H23 2H23 CONECT N24 3 C23 C27 C25 CONECT C27 4 N24 C28 1H27 2H27 CONECT C25 4 N24 C26 1H25 2H25 CONECT C28 5 C27 1H28 2H28 3H28 CL3 CONECT C26 4 C25 CL2 1H26 2H26 CONECT CL1 1 C6 CONECT O15 2 C2 C17 CONECT C17 4 O15 1H17 2H17 3H17 CONECT CL2 1 C26 CONECT CL3 1 C28 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H10 1 N10 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 END HET QUM 59 HETSYN QUM N-{(1S)-4-[BIS(2-CHLOROETHYL)AMINO]-1-METHYLBUTYL}-N- HETSYN 2 QUM (6-CHLORO-2-METHOXY-9-ACRIDINYL)AMINE HETNAM QUM QUINACRINE MUSTARD FORMUL QUM C23 H29 N3 O1 CL3 RESIDUE QUN 58 CONECT C1 3 C2 C6 O CONECT C2 3 C1 C3 1H2 CONECT C3 3 C2 C4 1H3 CONECT C4 3 C3 C5 N1 CONECT C5 3 C4 C6 C9 CONECT C6 3 C1 C5 1H6 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 1H10 CONECT C11 3 C10 C12 CL CONECT C12 3 C11 C13 1H12 CONECT C13 3 C8 C12 1H13 CONECT CL 1 C11 CONECT O 2 C1 C14 CONECT C14 4 O 1H14 2H14 3H14 CONECT N2 3 C9 C15 1HN2 CONECT C15 4 N2 C16 C17 1H15 CONECT C16 4 C15 1H16 2H16 3H16 CONECT C17 4 C15 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 N3 1H19 2H19 CONECT N3 3 C19 C20 C21 CONECT C20 4 N3 C22 1H20 2H20 CONECT C21 4 N3 C23 1H21 2H21 CONECT C22 4 C20 1H22 2H22 3H22 CONECT C23 4 C21 1H23 2H23 3H23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H15 1 C15 CONECT 1HN2 1 N2 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H2 1 C2 CONECT 1H3 1 C3 CONECT 1H6 1 C6 CONECT 1H10 1 C10 CONECT 1H12 1 C12 CONECT 1H13 1 C13 END HET QUN 58 HETSYN QUN 6-CHLORO-9-[[4-(DIETHYLAMINO)-1-METHYLBUTYL]AMINO]-2- HETSYN 2 QUN METHOXYACRIDINE HETNAM QUN QUINACRINE FORMUL QUN C23 H30 N3 O1 CL1 RESIDUE QUO 59 CONECT P 4 O1P O2P O5* O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN2 2HN2 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 1H10 2H10 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 1H15 2H15 CONECT C16 4 C12 C15 1H16 2H16 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 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H2* 1 C2* CONECT H1* 1 C1* CONECT HO3* 1 O3* CONECT HO2* 1 O2* CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H1 1 N1 CONECT H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 N11 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HO13 1 O13 CONECT HO14 1 O14 END HET QUO 59 HETNAM QUO 2-AMINO-7-DEAZA-(2'',3''-DIHYDROXY-CYCLOPENTYLAMINO)- HETNAM 2 QUO GUANOSINE-5'-MONOPHOSPHATE FORMUL QUO C17 H26 N5 O10 P1 RESIDUE QUS 19 CONECT C01 3 C02 O16 O17 CONECT C02 4 C01 C03 NP3 H02 CONECT C03 4 C02 N14 1H03 2H03 CONECT C04 3 N14 N15 O18 CONECT C05 3 N15 O19 O20 CONECT NP3 4 C02 1HP3 2HP3 3HP3 CONECT N14 3 C03 C04 O20 CONECT N15 2 C04 C05 CONECT O16 1 C01 CONECT O17 1 C01 CONECT O18 1 C04 CONECT O19 1 C05 CONECT O20 2 C05 N14 CONECT H02 1 C02 CONECT 1H03 1 C03 CONECT 2H03 1 C03 CONECT 1HP3 1 NP3 CONECT 2HP3 1 NP3 CONECT 3HP3 1 NP3 END HET QUS 19 HETSYN QUS QUISQUALATE HETNAM QUS (S)-2-AMINO-3-(3,5-DIOXO-[1,2,4]OXADIAZOLIDIN-2-YL)- HETNAM 2 QUS PROPIONIC ACID FORMUL QUS C5 H6 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 H1 C14 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C5 C4 CONECT C7 3 C6 N9 O10 CONECT C11 3 N9 O12 S8 CONECT C13 3 N18 C14 C4 CONECT C14 3 C1 C13 N15 CONECT C16 3 N15 H16 C17 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 HN9 1 N9 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H4 1 C4 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, HETNAM 2 QYT 4-DIONE FORMUL QYT C12 H7 N3 O2 S1 RESIDUE R 53 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 1H2* 2H2* 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 H6 CA 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 1HB 2HB 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 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H2 1 C2 CONECT H6 1 N6 CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 C1B C3B H15 CONECT C3B 3 C2B C4B H16 CONECT C4B 3 C3B C5B C1C CONECT C1C 4 C4B N1D 1H20 2H20 CONECT C5B 3 C4B C6B H18 CONECT C6B 3 C5B C1B H19 CONECT N1D 3 C1C C1F C1E CONECT C1F 4 N1D 1H27 2H27 3H27 CONECT C1E 4 N1D C2E 1H25 2H25 CONECT C2E 3 C1E C3E H26 CONECT C3E 3 C2E 1H29 2H29 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 H13 1 C2G CONECT H9 1 C6G CONECT H6 1 C3A CONECT H2 1 C5A CONECT H5 1 C2A CONECT H3 1 C6A CONECT H15 1 C2B CONECT H16 1 C3B CONECT H19 1 C6B CONECT H18 1 C5B CONECT 1H20 1 C1C CONECT 2H20 1 C1C CONECT 1H27 1 C1F CONECT 2H27 1 C1F CONECT 3H27 1 C1F CONECT 1H25 1 C1E CONECT 2H25 1 C1E CONECT H26 1 C2E CONECT 1H29 1 C3E CONECT 2H29 1 C3E CONECT H12 1 C3G CONECT H10 1 C5G END HET R01 49 HETNAM R01 (4'-{[ALLYL(METHYL)AMINO]METHYL}-1,1'-BIPHENYL-4-YL) HETNAM 2 R01 (4-BROMOPHENYL)METHANONE FORMUL R01 C24 H22 N1 O1 BR1 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 1H15 2H15 CONECT C3B 4 C2B C5B C4B H16 CONECT C5B 4 C3B C4B 1H17 2H17 CONECT C2F 4 C1F C3F 1H19 2H19 CONECT C1F 4 C2F N1D C3F H20 CONECT N1D 3 C1F C1C C1E CONECT C1C 4 N1D C4B 1H27 2H27 CONECT C1E 4 N1D C2E 1H25 2H25 CONECT C2E 3 C1E C3E H26 CONECT C3E 3 C2E 1H29 2H29 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 1H3F 2H3F CONECT C2G 3 C1G C3G H9 CONECT H13 1 C6G CONECT H9 1 C2G CONECT H6 1 C2A CONECT H2 1 C6A CONECT H5 1 C3A CONECT H3 1 C5A CONECT 1H15 1 C2B CONECT 2H15 1 C2B CONECT H16 1 C3B CONECT 1H17 1 C5B CONECT 2H17 1 C5B CONECT H4B 1 C4B CONECT 1H19 1 C2F CONECT 2H19 1 C2F CONECT H20 1 C1F CONECT 1H3F 1 C3F CONECT 2H3F 1 C3F CONECT 1H27 1 C1C CONECT 2H27 1 C1C CONECT 1H25 1 C1E CONECT 2H25 1 C1E CONECT H26 1 C2E CONECT 1H29 1 C3E CONECT 2H29 1 C3E CONECT H12 1 C5G CONECT H10 1 C3G END HET R02 54 HETNAM R02 {4-[((1S,2S)-2-{[ALLYL(CYCLOPROPYL)AMINO]METHYL} HETNAM 2 R02 CYCLOPROPYL)METHOXY]PHENYL}(4-BROMOPHENYL)METHANONE FORMUL R02 C24 H26 N1 O2 BR1 RESIDUE R03 59 CONECT C3A 3 C2A 1H3A 2H3A CONECT C2A 3 C3A C1A H2A CONECT C1A 4 C2A N1 1H1A 2H1A CONECT N1 3 C1A C1B C1F CONECT C1B 4 N1 C2B 1H1B 2H1B CONECT C2B 4 C1B C3B 1H2B 2H2B CONECT C3B 4 C2B C4B 1H3B 2H3B CONECT C4B 4 C3B C5B 1H4B 2H4B CONECT C5B 4 C4B C6B 1H5B 2H5B CONECT C6B 4 C5B O 1H6B 2H6B 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 1H1E 2H1E 3H1E CONECT C1F 4 N1 1H1F 2H1F 3H1F CONECT 1H3A 1 C3A CONECT 2H3A 1 C3A CONECT H2A 1 C2A CONECT 1H1A 1 C1A CONECT 2H1A 1 C1A CONECT 1H1B 1 C1B CONECT 2H1B 1 C1B CONECT 1H1F 1 C1F CONECT 2H1F 1 C1F CONECT 3H1F 1 C1F CONECT 1H2B 1 C2B CONECT 2H2B 1 C2B CONECT 1H3B 1 C3B CONECT 2H3B 1 C3B CONECT 1H4B 1 C4B CONECT 2H4B 1 C4B CONECT 1H5B 1 C5B CONECT 2H5B 1 C5B CONECT 1H6B 1 C6B CONECT 2H6B 1 C6B CONECT H7C 1 C7C CONECT H5C 1 C5C CONECT 1H1E 1 C1E CONECT 2H1E 1 C1E CONECT 3H1E 1 C1E CONECT H4C 1 C4C CONECT H6D 1 C6D CONECT H2D 1 C2D CONECT H5D 1 C5D CONECT H3D 1 C3D END HET R03 59 HETNAM R03 ALLYL-{6-[3-(4-BROMO-PHENYL)-1-METHYL-1H-INDAZOL-6-YL] HETNAM 2 R03 OXY}HEXYL)-N-METHYLAMINE FORMUL R03 C24 H30 N3 O1 BR1 RESIDUE R04 51 CONECT C3A 3 C2A 1H3A 2H3A CONECT C2A 3 C3A C1A H2A CONECT C1A 4 C2A N1 1H1A 2H1A CONECT N1 3 C1A C1B C1F CONECT C1B 4 N1 C2B 1H1B 2H1B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 4 C3B O 1H4B 2H4B 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 C2D C6D 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 1H1E 2H1E 3H1E CONECT C1F 4 N1 1H1F 2H1F 3H1F CONECT 1H3A 1 C3A CONECT 2H3A 1 C3A CONECT H2A 1 C2A CONECT 1H1A 1 C1A CONECT 2H1A 1 C1A CONECT 1H1B 1 C1B CONECT 2H1B 1 C1B CONECT 1H1F 1 C1F CONECT 2H1F 1 C1F CONECT 3H1F 1 C1F CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT 1H4B 1 C4B CONECT 2H4B 1 C4B CONECT H7C 1 C7C CONECT 1H1E 1 C1E CONECT 2H1E 1 C1E CONECT 3H1E 1 C1E CONECT H4C 1 C4C CONECT H2D 1 C2D CONECT H6D 1 C6D CONECT H3D 1 C3D CONECT H5D 1 C5D END HET R04 51 HETNAM R04 (2E)-N-ALLYL-4-{[3-(4-BROMOPHENYL)-5-FLUORO-1-METHYL- HETNAM 2 R04 1H-INDAZOL-6-YL]OXY}-N-METHYL-2-BUTEN-1-AMINE FORMUL R04 C22 H23 N3 O1 BR1 F1 RESIDUE R11 57 CONECT N1 2 C1 HN1 CONECT N2 3 C1 1HN2 2HN2 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 CH10 CONECT C11 3 C10 C12 CH11 CONECT C12 3 C11 C13 C9 CONECT C13 3 C7A C12 CH13 CONECT C14 4 N9 1H14 2H14 3H14 CONECT C9 4 C12 N4 1HC9 2HC9 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 CH19 CONECT C20 3 C19 C21 CH20 CONECT C21 3 C20 C22 CH21 CONECT C22 3 C18 C21 CH22 CONECT C23 4 C15 1H23 2H23 3H23 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC7 1 C7 CONECT HC6 1 C6 CONECT H1C 1 C CONECT H2C 1 C CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT HN 1 N CONECT CH10 1 C10 CONECT CH11 1 C11 CONECT CH13 1 C13 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT CH22 1 C22 CONECT CH21 1 C21 CONECT CH20 1 C20 CONECT CH19 1 C19 END HET R11 57 HETNAM R11 4-{[1-METHYL-5-(2-METHYL-BENZOIMIDAZOL-1-YLMETHYL)-1H- HETNAM 2 R11 BENZOIMIDAZOL-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 1H14 2H14 CONECT C15 3 C14 O2 O3 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C19 4 C9 1H19 2H19 3H19 CONECT C20 4 C5 1H20 2H20 3H20 CONECT C23 4 C3 1H23 2H23 3H23 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 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 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, HETNAM 2 R12 6,8-TRIENOIC ACID FORMUL R12 C19 H24 O3 RESIDUE R13 55 CONECT C1 4 C2 C10 C20 C21 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 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 1H18 2H18 3H18 CONECT C19 4 C4 1H19 2H19 3H19 CONECT C20 4 C1 1H20 2H20 3H20 CONECT C21 4 C1 1H21 2H21 3H21 CONECT C22 4 C11 1H22 2H22 3H22 CONECT C23 4 C15 1H23 2H23 3H23 CONECT O1 1 C17 CONECT O2 2 C17 HO2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 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 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 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- HETNAM 2 R13 NAPHTHALEN-2-YL) -OCTA-2,4,6-TRIENOIC ACID FORMUL R13 C23 H30 O2 RESIDUE R16 50 CONECT C27 41H27 2H27 3H27 C28 CONECT C28 4 C27 1H28 2H28 C29 CONECT C29 4 C28 1H29 2H29 C30 CONECT C30 4 C29 1H30 2H30 C31 CONECT C31 4 C30 1H31 2H31 C32 CONECT C32 4 C31 1H32 2H32 C33 CONECT C33 4 C32 1H33 2H33 C34 CONECT C34 4 C33 1H34 2H34 C35 CONECT C35 4 C34 1H35 2H35 C36 CONECT C36 4 C35 1H36 2H36 C37 CONECT C37 4 C36 1H37 2H37 C38 CONECT C38 4 C37 1H38 2H38 C39 CONECT C39 4 C38 1H39 2H39 C40 CONECT C40 4 C39 1H40 2H40 C41 CONECT C41 4 C40 1H41 2H41 C42 CONECT C42 4 C41 1H42 2H42 3H42 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 END HET R16 50 HETNAM R16 HEXADECANE FORMUL R16 C16 H34 RESIDUE R17 48 CONECT C3A 3 C2A 1H3A 2H3A CONECT C2A 3 C3A C1A H2A CONECT C1A 4 C2A N1 1H1A 2H1A CONECT N1 3 C1A C1B C1E CONECT C1B 4 N1 C2B 1H1B 2H1B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 4 C3B O5B 1H4B 2H4B 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 1H1E 2H1E 3H1E CONECT 1H3A 1 C3A CONECT 2H3A 1 C3A CONECT H2A 1 C2A CONECT 1H1A 1 C1A CONECT 2H1A 1 C1A CONECT 1H1B 1 C1B CONECT 2H1B 1 C1B CONECT 1H1E 1 C1E CONECT 2H1E 1 C1E CONECT 3H1E 1 C1E CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT 1H4B 1 C4B CONECT 2H4B 1 C4B CONECT H7C 1 C7C CONECT H5C 1 C5C CONECT H2C 1 C2C CONECT H4C 1 C4C CONECT H2D 1 C2D CONECT H6D 1 C6D CONECT H3D 1 C3D CONECT H5D 1 C5D END HET R17 48 HETNAM R17 ALLYL-{4-[3-(4-BROMO-PHENYL)-BENZOFURAN-6-YLOXY]-BUT- HETNAM 2 R17 2-ENYL}-METHYL-AMINE FORMUL R17 C22 H22 N1 O2 BR1 RESIDUE R18 45 CONECT C1 4 C2 C10 2H1 1H1 CONECT C2 4 C1 C3 2H2 1H2 CONECT C3 3 C2 C4 O83 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 2H6 1H6 CONECT C7 4 C6 C8 2H7 1H7 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 2H15 1H15 CONECT C16 4 C15 C17 2H16 1H16 CONECT C17 4 C13 C16 C27 O97 CONECT C18 4 C13 3H18 2H18 1H18 CONECT C27 4 C17 3H27 2H27 1H27 CONECT O83 1 C3 CONECT O97 2 C17 H97 CONECT 2H1 1 C1 CONECT 1H1 1 C1 CONECT 2H2 1 C2 CONECT 1H2 1 C2 CONECT H4 1 C4 CONECT 2H6 1 C6 CONECT 1H6 1 C6 CONECT 2H7 1 C7 CONECT 1H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT 2H15 1 C15 CONECT 1H15 1 C15 CONECT 2H16 1 C16 CONECT 1H16 1 C16 CONECT 3H18 1 C18 CONECT 2H18 1 C18 CONECT 1H18 1 C18 CONECT 3H27 1 C27 CONECT 2H27 1 C27 CONECT 1H27 1 C27 CONECT H97 1 O97 END HET R18 45 HETSYN R18 METHYLTRIENOLONE; 17BETA-HYDROXY-17METHYL- HETSYN 2 R18 19NORANDROSTA-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 1H1A 2H1A CONECT N1 3 C1A C1E C1B CONECT C1E 4 N1 1H1E 2H1E 3H1E CONECT C1B 4 N1 C2B 1H1B 2H1B CONECT C2B 4 C1B C3B 1H2B 2H2B CONECT C3B 4 C2B C4B 1H3B 2H3B CONECT C4B 4 C3B C5B 1H4B 2H4B CONECT C5B 4 C4B C6B 1H5B 2H5B CONECT C6B 4 C5B O7B 1H6B 2H6B 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 1H3A 2H3A CONECT H2A 1 C2A CONECT 1H1A 1 C1A CONECT 2H1A 1 C1A CONECT 1H3A 1 C3A CONECT 2H3A 1 C3A CONECT 1H1E 1 C1E CONECT 2H1E 1 C1E CONECT 3H1E 1 C1E CONECT 1H1B 1 C1B CONECT 2H1B 1 C1B CONECT 1H2B 1 C2B CONECT 2H2B 1 C2B CONECT 1H3B 1 C3B CONECT 2H3B 1 C3B CONECT 1H4B 1 C4B CONECT 2H4B 1 C4B CONECT 1H5B 1 C5B CONECT 2H5B 1 C5B CONECT 1H6B 1 C6B CONECT 2H6B 1 C6B CONECT H5C 1 C5C CONECT H7C 1 C7C CONECT H4C 1 C4C CONECT H2C 1 C2C CONECT H6D 1 C6D CONECT H2D 1 C2D CONECT H5D 1 C5D CONECT H3D 1 C3D 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 N1 O2 BR1 RESIDUE R1A 40 CONECT OXT 2 C HXT CONECT C 3 OXT O CA CONECT CA 4 C N CB HA CONECT N 3 CA 2HN 1HN CONECT CB 4 CA SG 2HB 1HB CONECT SG 2 CB SD CONECT SD 2 SG CE CONECT CE 4 SD C3 2HE 1HE CONECT C3 3 CE C4 C2 CONECT C2 4 C3 N1 C9 C8 CONECT C9 4 C2 3H9 2H9 1H9 CONECT C8 4 C2 3H8 2H8 1H8 CONECT C4 3 C3 C5 H4 CONECT C5 4 C4 N1 C7 C6 CONECT C7 4 C5 3H7 2H7 1H7 CONECT C6 4 C5 3H6 2H6 1H6 CONECT N1 3 C2 C5 O1 CONECT O1 1 N1 CONECT O 1 C CONECT HXT 1 OXT CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT H4 1 C4 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 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-S-[(2,2,5,5-TETRAMETHYL-1-OXIDO-2,5-DIHYDRO-1H- HETNAM 2 R1A PYRROL-3-YL)METHYL]SULFANYL-L-CYSTEINE FORMUL R1A C12 H21 N2 O3 S2 RESIDUE R1B 43 CONECT O1 1 N1 CONECT N1 3 O1 C5 C2 CONECT C2 4 N1 C3 C8 C9 CONECT C8 4 C2 3H8 2H8 1H8 CONECT C9 4 C2 3H9 2H9 1H9 CONECT C5 4 N1 C4 C7 C6 CONECT C7 4 C5 3H7 2H7 1H7 CONECT C6 4 C5 3H6 2H6 1H6 CONECT C4 3 C5 C3 C10 CONECT C10 4 C4 3H10 2H10 1H10 CONECT C3 3 C2 C4 CE CONECT CE 4 C3 SD 2HE 1HE CONECT SD 2 CE SG CONECT SG 2 SD CB CONECT CB 4 SG CA 2HB 1HB CONECT CA 4 CB C N HA CONECT N 3 CA 2HN 1HN CONECT C 3 CA OXT O CONECT O 1 C CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 END HET R1B 43 HETSYN R1B S-(THIOMETHYL-3-[2,2,4,5,5-PENTAMETHYL PYRROLINE-1- HETSYN 2 R1B OXYL]) CYSTEINE HETNAM R1B 3-S-[(2,2,4,5,5-PENTAMETHYL-1-OXIDO-2,5-DIHYDRO-1H- HETNAM 2 R1B PYRROL-3-YL)METHYL]SULFANYL-L-CYSTEINE FORMUL R1B C13 H23 N2 O3 S2 RESIDUE R1F 50 CONECT O 1 C CONECT C 3 O OXT CA CONECT CA 4 C N CB HA CONECT N 3 CA 2HN 1HN CONECT CB 4 CA SG 2HB 1HB CONECT SG 2 CB SD CONECT SD 2 SG CE CONECT CE 4 SD C3 2HE 1HE CONECT C3 3 CE C4 C2 CONECT C2 4 C3 N1 C9 C8 CONECT C9 4 C2 3H9 2H9 1H9 CONECT C8 4 C2 3H8 2H8 1H8 CONECT N1 3 C2 C5 O1 CONECT O1 1 N1 CONECT C4 3 C3 C10 C5 CONECT C5 4 N1 C4 C6 C7 CONECT C6 4 C5 3H6 2H6 1H6 CONECT C7 4 C5 3H7 2H7 1H7 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT HXT 1 OXT END HET R1F 50 HETSYN R1F S-(THIOMETHYL-3-[2,2,5,5-TETRAMETHYL-4-PHENYL HETSYN 2 R1F PYRROLINE-1-OXYL]) CYSTEINE HETNAM R1F 3-S-[(2,2,5,5-TETRAMETHYL-1-OXIDO-4-PHENYL-2,5-DIHYDRO HETNAM 2 R1F -1H-PYRROL-3-YL)METHYL]SULFANYL-L-CYSTEINE FORMUL R1F C18 H25 N2 O3 S2 RESIDUE R1P 25 CONECT C5' 4 O5' C4' 1H5' 2H5' 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 2HOP CONECT O3P 2 P 3HOP CONECT 1H5' 1 C5' CONECT 2H5' 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 2HOP 1 O2P CONECT 3HOP 1 O3P END HET R1P 25 HETNAM R1P RIBOSE-1-PHOSPHATE FORMUL R1P C5 H11 O8 P1 RESIDUE R20 21 CONECT C1 3 C4 C3 C2 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 C12 C11 CONECT C8 3 C4 C11 H8 CONECT C11 3 C7 C8 H11 CONECT C12 4 C7 1H12 2H12 3H12 CONECT N6 2 C2 N10 CONECT N9 3 C5 N10 HN9 CONECT N10 2 N6 N9 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H5 1 C5 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 O7* C6* C2* 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* 1H8* 2H8* 3H8* CONECT C9* 4 C5* 1H9* 2H9* 3H9* 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 1H7 2H7 3H7 CONECT O8 1 C2 CONECT I9 1 C3 CONECT C10 4 C5 S11 1H10 2H10 CONECT S11 2 C10 C12 CONECT C12 4 S11 C13 1H12 2H12 CONECT C13 3 C12 C17 O14 CONECT O14 2 C13 C15 CONECT C15 3 O14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C13 C16 H17 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H6* 1 C6* CONECT 1H9* 1 C9* CONECT 2H9* 1 C9* CONECT 3H9* 1 C9* CONECT H4* 1 C4* CONECT 1H8* 1 C8* CONECT 2H8* 1 C8* CONECT 3H8* 1 C8* CONECT H2* 1 C2* CONECT HN1 1 N1 END HET R22 46 HETNAM R22 4-(3,5-DIMETHYLPHENOXY)-5-(FURAN-2- HETNAM 2 R22 YLMETHYLSULFANYLMETHYL)-3-IODO-6-METHYLPYRIDIN-2(1H)- HETNAM 3 R22 ONE FORMUL R22 C20 H20 N1 O3 I1 S1 RESIDUE R23 64 CONECT C4E 4 C5E C3E 1H4E 2H4E CONECT C5E 4 C4E C6E 1H5E 2H5E CONECT C6E 4 C5E N1E 1H6E 2H6E CONECT N1E 3 C6E C2E C1D CONECT C2E 4 N1E C3E 1H2E 2H2E CONECT C3E 4 C4E C2E 1H3E 2H3E CONECT C1D 4 N1E C4C 1H1D 2H1D 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 1H3B 2H3B CONECT C2B 4 C3B C1B 1H2B 2H2B CONECT C1B 4 C2B C6B N4 H1B CONECT C6B 4 C1B C5B 1H6B 2H6B CONECT C5B 4 C4B C6B 1H5B 2H5B 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 1H1A 2H1A 3H1A CONECT O2 1 C1 CONECT CL31 1 C4F CONECT 1H4E 1 C4E CONECT 2H4E 1 C4E CONECT 1H5E 1 C5E CONECT 2H5E 1 C5E CONECT 1H3E 1 C3E CONECT 2H3E 1 C3E CONECT 1H6E 1 C6E CONECT 2H6E 1 C6E CONECT 1H2E 1 C2E CONECT 2H2E 1 C2E CONECT 1H1D 1 C1D CONECT 2H1D 1 C1D CONECT H3C 1 C3C CONECT H5C 1 C5C CONECT H2C 1 C2C CONECT H6C 1 C6C CONECT H4B 1 C4B CONECT 1H3B 1 C3B CONECT 2H3B 1 C3B CONECT 1H5B 1 C5B CONECT 2H5B 1 C5B CONECT 1H2B 1 C2B CONECT 2H2B 1 C2B CONECT H1B 1 C1B CONECT 1H6B 1 C6B CONECT 2H6B 1 C6B CONECT 1H1A 1 C1A CONECT 2H1A 1 C1A CONECT 3H1A 1 C1A CONECT H6F 1 C6F CONECT H2F 1 C2F CONECT H5F 1 C5F CONECT H3F 1 C3F 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 N2 O2 CL1 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 1H10 CONECT C13 3 C10 C14 1H13 CONECT C14 3 C C13 1H14 CONECT C3 4 C9 1H3 2H3 3H3 CONECT C2 4 C 1H2 2H2 3H2 CONECT C16 3 C26 C30 C1 CONECT C26 3 C16 C27 1H26 CONECT C27 3 C26 C28 1H27 CONECT C28 3 C27 C29 1H28 CONECT C29 3 C28 N1 C30 CONECT N1 3 C29 1H1 2H1 CONECT C30 3 C16 C29 1H30 CONECT O1 2 C8 C34 CONECT C34 4 O1 C25 1H34 2H34 CONECT C25 3 C34 O26 N16 CONECT O26 1 C25 CONECT N16 3 C25 C17 1H16 CONECT C15 4 O14 C12 C17 1H15 CONECT O14 2 C15 OH14 CONECT C12 4 C15 C4 1H12 2H12 CONECT C4 4 C12 C5 N3 1H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C11 C7 1H6 CONECT C11 4 C6 1H11 2H11 3H11 CONECT C7 4 C6 1H7 2H7 3H7 CONECT N3 3 C4 C1 1HN3 CONECT C1 3 C16 N3 O2 CONECT O2 1 C1 CONECT C17 4 N16 C15 C18 1H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 1H20 CONECT C21 3 C20 C22 1H21 CONECT C22 3 C21 C23 1H22 CONECT C23 3 C22 C24 1H23 CONECT C24 3 C19 C23 1H24 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT 1H14 1 C14 CONECT 1H13 1 C13 CONECT 1H10 1 C10 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H16 1 N16 CONECT 1H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H24 1 C24 CONECT 1H23 1 C23 CONECT 1H20 1 C20 CONECT 1H21 1 C21 CONECT 1H22 1 C22 CONECT 1H15 1 C15 CONECT OH14 1 O14 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1HN3 1 N3 CONECT 1H26 1 C26 CONECT 1H27 1 C27 CONECT 1H28 1 C28 CONECT 1H1 1 N1 CONECT 2H1 1 N1 CONECT 1H30 1 C30 END HET R36 80 HETNAM R36 4-AMINO-N-{4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3- HETNAM 2 R36 HYDROXY-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 1H10 CONECT C13 3 C10 C14 1H13 CONECT C14 3 C C13 1H14 CONECT C3 4 C9 1H3 2H3 3H3 CONECT C2 4 C 1H2 2H2 3H2 CONECT C16 3 C26 C30 C1 CONECT C26 3 C16 C27 1H26 CONECT C27 3 C26 C28 1H27 CONECT C28 3 C27 C29 N1 CONECT C29 3 C28 C30 1H29 CONECT N1 3 C28 1H1 2H1 CONECT C30 3 C16 C29 1H30 CONECT O1 2 C8 C34 CONECT C34 4 O1 C25 1H34 2H34 CONECT C25 3 C34 O26 N16 CONECT O26 1 C25 CONECT N16 3 C25 C17 1H16 CONECT C15 4 O14 C12 C17 1H15 CONECT O14 2 C15 OH14 CONECT C12 4 C15 C4 1H12 2H12 CONECT C4 4 C12 C5 N3 1H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C11 C7 1H6 CONECT C11 4 C6 1H11 2H11 3H11 CONECT C7 4 C6 1H7 2H7 3H7 CONECT N3 3 C4 C1 1HN3 CONECT C1 3 C16 N3 O2 CONECT O2 1 C1 CONECT C17 4 N16 C15 C18 1H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 1H20 CONECT C21 3 C20 C22 1H21 CONECT C22 3 C21 C23 1H22 CONECT C23 3 C22 C24 1H23 CONECT C24 3 C19 C23 1H24 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT 1H14 1 C14 CONECT 1H13 1 C13 CONECT 1H10 1 C10 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H16 1 N16 CONECT 1H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H24 1 C24 CONECT 1H23 1 C23 CONECT 1H20 1 C20 CONECT 1H21 1 C21 CONECT 1H22 1 C22 CONECT 1H15 1 C15 CONECT OH14 1 O14 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1HN3 1 N3 CONECT 1H26 1 C26 CONECT 1H27 1 C27 CONECT 1H1 1 N1 CONECT 2H1 1 N1 CONECT 1H30 1 C30 CONECT 1H29 1 C29 END HET R37 80 HETNAM R37 3-AMINO-N-{4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3- HETNAM 2 R37 HYDROXY-1-ISOBUTYL-5-PHENYL-PENTYL}-BENZAMIDE FORMUL R37 C32 H41 N3 O4 RESIDUE R46 55 CONECT C3A 31H3A 2H3A C2A CONECT C2A 3 C3A C1A H2A CONECT C1A 4 C2A N1 1H1A 2H1A CONECT N1 3 C1A C1B C1E CONECT C1B 4 N1 C2B 1H1B 2H1B CONECT C2B 4 C1B C3B 1H2B 2H2B CONECT C3B 4 C2B C4B 1H3B 2H3B CONECT C4B 4 C3B C5B 1H4B 2H4B CONECT C5B 4 C4B C6B 1H5B 2H5B CONECT C6B 4 C5B O 1H6B 2H6B 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 C3P C4C 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 BR28 C7D CONECT C7D 3 C6D C7P H3D CONECT C7P 3 C3P S1D C7D CONECT BR28 1 C6D CONECT C1E 4 N1 1H1F 2H1F 3H1F CONECT H2A 1 C2A CONECT 1H1A 1 C1A CONECT 2H1A 1 C1A CONECT 1H3A 1 C3A CONECT 2H3A 1 C3A CONECT 1H1B 1 C1B CONECT 2H1B 1 C1B CONECT 1H1F 1 C1E CONECT 2H1F 1 C1E CONECT 3H1F 1 C1E CONECT 1H2B 1 C2B CONECT 2H2B 1 C2B CONECT 1H3B 1 C3B CONECT 2H3B 1 C3B CONECT 1H4B 1 C4B CONECT 2H4B 1 C4B CONECT 1H5B 1 C5B CONECT 2H5B 1 C5B CONECT 1H6B 1 C6B CONECT 2H6B 1 C6B CONECT H7C 1 C2C CONECT H5C 1 C6C CONECT H7P 1 C3C CONECT H4C 1 C5C CONECT H6D 1 C4D CONECT H5D 1 C5D CONECT H3D 1 C7D END HET R46 55 HETNAM R46 N-{6-[4-(6-BROMO-1,2-BENZISOTHIAZOL-3-YL)PHENOXY] HETNAM 2 R46 HEXYL}-N-METHYL-2-PROPEN-1-AMINE FORMUL R46 C23 H27 N2 O1 BR1 S1 RESIDUE R4A 94 CONECT CM2 4NNG 3HM2 2HM2 1HM2 CONECT NNG 3 CM2 CM1 CNE CONECT CM1 4NNG 3HM1 2HM1 1HM1 CONECT CNE 3NNG 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 1HL4 2HL4 CONECT CL3 4 CL4 CL2 1HL3 2HL3 CONECT CL2 4 CL3 CL1 1HL2 2HL2 CONECT CL1 4 CL2 CAL 1HL1 2HL1 CONECT CAL 3 CL1 CAK CAM CONECT CAK 3 CAL CAJ CAB 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 3 NAA CAM HAN CONECT CAM 3 CAL CAN HAM CONECT RU 6 NAD NAA NCL NCA NBL NBA CONECT NCL 3RU CCK CCG CONECT CCK 3 NCL CCJ HCK CONECT CCJ 3 CCK CCI HCJ CONECT CCI 3 CCJ CCH HCI CONECT CCG 3 NCL CCH CCF CONECT CCH 3 CCI CCG HCH CONECT CCF 3 CCG CCE NCA CONECT CCE 3 CCF CCD HCE CONECT CCD 3 CCE CCC HCD CONECT CCC 3 CCD CCB HCC CONECT CCB 3 CCC NCA HCB CONECT NCA 3RU CCF CCB CONECT NBL 3RU CBK CBG CONECT CBK 3 NBL CBJ HBK CONECT CBJ 3 CBK CBI HBJ CONECT CBI 3 CBJ CBH HBI CONECT CBG 3 NBL CBH CBF CONECT CBH 3 CBI CBG HBH CONECT CBF 3 CBG CBE NBA CONECT CBE 3 CBF CBD HBE CONECT CBD 3 CBE CBC HBD CONECT CBC 3 CBD CBB HBC CONECT CBB 3 CBC NBA HBB CONECT NBA 3RU CBF CBB CONECT 3HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 1HM2 1 CM2 CONECT 3HM1 1 CM1 CONECT 2HM1 1 CM1 CONECT 1HM1 1 CM1 CONECT HNF 1 CNF CONECT HNB 1 CNB CONECT HNC 1 CNC CONECT HND 1 CND CONECT 1HL4 1 CL4 CONECT 2HL4 1 CL4 CONECT 1HL3 1 CL3 CONECT 2HL3 1 CL3 CONECT 1HL2 1 CL2 CONECT 2HL2 1 CL2 CONECT 1HL1 1 CL1 CONECT 2HL1 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 HCJ 1 CCJ CONECT HCI 1 CCI CONECT HCH 1 CCH CONECT HCE 1 CCE CONECT HCD 1 CCD CONECT HCC 1 CCC CONECT HCB 1 CCB CONECT HBK 1 CBK CONECT HBJ 1 CBJ CONECT HBI 1 CBI CONECT HBH 1 CBH CONECT HBE 1 CBE CONECT HBD 1 CBD CONECT HBC 1 CBC CONECT HBB 1 CBB END HET R4A 94 HETNAM R4A BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~]{ HETNAM 2 R4A 3-[4-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~ HETNAM 3 R4A 1~,N~10~)BUTOXY]-N,N-DIMETHYLANILINATO(2-)}RUTHENIUM FORMUL R4A C44 H41 N7 O1 RU1 RESIDUE R55 81 CONECT O22 1 C21 CONECT C21 3 O22 N23 C14 CONECT C14 3 C21 C15 C13 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 1H32 2H32 CONECT N33 3 C32 C34 H33 CONECT C34 4 N33 C35 1H34 2H34 CONECT C35 4 C34 C36 1H35 2H35 CONECT C36 4 C35 C37 1H36 2H36 CONECT C37 4 C31 C36 N41 H37 CONECT N41 3 C37 C42 H41 CONECT C42 3 N41 C51 O43 CONECT O43 1 C42 CONECT C51 3 C42 C56 C52 CONECT C52 3 C51 H52 C53 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 C71 O62 CONECT O62 1 C61 CONECT C71 3 C61 C76 C72 CONECT C72 3 C71 O99 C73 CONECT O99 2 C72 H99 CONECT C73 3 C72 H73 C74 CONECT C74 3 C73 H74 C75 CONECT C75 3 C74 C76 N91 CONECT C76 3 C71 C75 H76 CONECT N91 3 C75 C96 C92 CONECT C92 4 N91 C93 1H92 2H92 CONECT C93 4 C92 C94 1H93 2H93 CONECT C94 4 C93 C95 C97 C98 CONECT C97 4 C94 1H97 2H97 3H97 CONECT C98 4 C94 1H98 2H98 3H98 CONECT C95 4 C94 C96 1H95 2H95 CONECT C96 4 N91 C95 1H96 2H96 CONECT H99 1 O99 CONECT H73 1 C73 CONECT H74 1 C74 CONECT H76 1 C76 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H41 1 N41 CONECT H37 1 C37 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT H33 1 N33 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H31 1 C31 CONECT H23 1 N23 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H13 1 C13 CONECT 1H96 1 C96 CONECT 2H96 1 C96 CONECT 1H95 1 C95 CONECT 2H95 1 C95 CONECT 1H97 1 C97 CONECT 2H97 1 C97 CONECT 3H97 1 C97 CONECT 1H98 1 C98 CONECT 2H98 1 C98 CONECT 3H98 1 C98 CONECT 1H93 1 C93 CONECT 2H93 1 C93 CONECT 1H92 1 C92 CONECT 2H92 1 C92 END HET R55 81 HETNAM R55 N-[4-({4-[5-(4,4-DIMETHYLPIPERIDIN-1-YL)-2- HETNAM 2 R55 HYDROXYBENZOYL]BENZOYL}AMINO)AZEPAN-3-YL] HETNAM 3 R55 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 1H12 2H12 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 1H27 2H27 CONECT C30 4 C20 C27 1H30 2H30 CONECT S33 2 C25 C34 CONECT C34 4 S33 C37 1H34 2H34 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 1H43 2H43 CONECT C46 4 C43 C49 1H46 2H46 CONECT C49 4 C46 N52 1H49 2H49 CONECT N52 3 C49 C54 HN2 CONECT C54 3 N52 N55 N58 CONECT N55 3 C54 1HN5 2HN5 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 1H12 1 C12 CONECT 2H12 1 C12 CONECT HNI 1 N18 CONECT H20 1 C20 CONECT H25 1 C25 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT H37 1 C37 CONECT HN 1 N41 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT HN2 1 N52 CONECT 1HN5 1 N55 CONECT 2HN5 1 N55 CONECT HN8 1 N58 END HET R56 59 HETNAM R56 5-OXO-6-PHENYLMETHANESULFONYLAMINO-HEXAHYDRO- HETNAM 2 R56 THIAZOLO[3,2-A]PYRIDINE-3-CARBOXYLIC ACID (3-GUANIDINO HETNAM 3 R56 -PROPYL)-AMIDE FORMUL R56 C19 H28 N6 O4 S2 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 2HOP CONECT O3P 2 P 3HOP CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO4 1 O4 CONECT HC4 1 C4 CONECT HO3 1 O3 CONECT HC3 1 C3 CONECT HO2 1 O2 CONECT HC2 1 C2 CONECT HO1 1 O1 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 1H30 2H30 3H30 CONECT C33 3 N32 C34 HC33 CONECT C34 3 C33 N35 HC34 CONECT N35 2 C31 C34 CONECT C11 4 C3 1H11 2H11 3H11 CONECT O12 2 C5 C13 CONECT C13 4 O12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 N16 1H15 2H15 CONECT N16 3 C15 C17 HN16 CONECT C17 4 N16 C18 1H17 2H17 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 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT HC33 1 C33 CONECT HC34 1 C34 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT HN16 1 N16 CONECT 1H17 1 C17 CONECT 2H17 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- HETNAM 2 R64 3-YLMETHYL)-AMINO]-PROPOXY}-BENZOFURAN-2-YL)-METHANONE FORMUL R64 C23 H24 N4 O3 RESIDUE R68 81 CONECT O22 1 C21 CONECT C21 3 O22 N23 C14 CONECT C14 3 C21 C15 C13 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 1H32 2H32 CONECT N33 3 C32 C34 H33 CONECT C34 4 N33 C35 1H34 2H34 CONECT C35 4 C34 C36 1H35 2H35 CONECT C36 4 C35 C37 1H36 2H36 CONECT C37 4 C31 C36 N41 H37 CONECT N41 3 C37 C42 H41 CONECT C42 3 N41 C51 O43 CONECT O43 1 C42 CONECT C51 3 C42 C56 C52 CONECT C52 3 C51 H52 C53 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 C71 O62 CONECT O62 1 C61 CONECT C71 3 C61 C76 C72 CONECT C72 3 C71 O82 C73 CONECT O82 2 C72 H82 CONECT C73 3 C72 H73 C74 CONECT C74 3 C73 H74 C75 CONECT C75 3 C74 C76 C91 CONECT C76 3 C71 C75 F89 CONECT F89 1 C76 CONECT C91 4 C75 H91 N96 C92 CONECT C92 4 C91 C93 C97 C98 CONECT C97 4 C92 1H97 2H97 3H97 CONECT C98 4 C92 1H98 2H98 3H98 CONECT C93 4 C92 C94 1H93 2H93 CONECT C94 4 C93 C95 1H94 2H94 CONECT C95 4 C94 N96 1H95 2H95 CONECT N96 3 C91 C95 H96 CONECT H82 1 O82 CONECT H73 1 C73 CONECT H74 1 C74 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H41 1 N41 CONECT H37 1 C37 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT H33 1 N33 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H31 1 C31 CONECT H23 1 N23 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H91 1 C91 CONECT H96 1 N96 CONECT 1H95 1 C95 CONECT 2H95 1 C95 CONECT 1H94 1 C94 CONECT 2H94 1 C94 CONECT 1H93 1 C93 CONECT 2H93 1 C93 CONECT 1H97 1 C97 CONECT 2H97 1 C97 CONECT 3H97 1 C97 CONECT 1H98 1 C98 CONECT 2H98 1 C98 CONECT 3H98 1 C98 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} HETNAM 3 R68 ISONICOTINAMIDE FORMUL R68 C33 H38 N5 O4 F1 RESIDUE R69 68 CONECT O22 1 C21 CONECT C21 3 O22 N23 C14 CONECT C14 3 C21 C15 C13 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 1H32 2H32 CONECT N33 3 C32 C34 H33 CONECT C34 4 N33 C35 1H34 2H34 CONECT C35 4 C34 C36 1H35 2H35 CONECT C36 4 C35 C37 1H36 2H36 CONECT C37 4 C31 C36 N41 H37 CONECT N41 3 C37 C42 H41 CONECT C42 3 N41 C51 O43 CONECT O43 1 C42 CONECT C51 3 C42 C56 C52 CONECT C52 3 C51 H52 C53 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 C71 O62 CONECT O62 1 C61 CONECT C71 3 C61 C76 C72 CONECT C72 3 C71 O92 C73 CONECT O92 2 C72 H92 CONECT C73 3 C72 H73 C74 CONECT C74 3 C73 H74 C75 CONECT C76 3 C71 C75 H76 CONECT C75 3 C74 C76 N95 CONECT N95 3 C75 C98 C99 CONECT C98 4 N95 1H98 2H98 3H98 CONECT C99 4 N95 1H99 2H99 3H99 CONECT H92 1 O92 CONECT H73 1 C73 CONECT H74 1 C74 CONECT H76 1 C76 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H41 1 N41 CONECT H37 1 C37 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT H33 1 N33 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H31 1 C31 CONECT H23 1 N23 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H13 1 C13 CONECT 1H98 1 C98 CONECT 2H98 1 C98 CONECT 3H98 1 C98 CONECT 1H99 1 C99 CONECT 2H99 1 C99 CONECT 3H99 1 C99 END HET R69 68 HETNAM R69 N-[4-({4-[5-(DIMETHYLAMINO)-2-HYDROXYBENZOYL]BENZOYL} HETNAM 2 R69 AMINO)AZEPAN-3-YL]ISONICOTINAMIDE FORMUL R69 C28 H31 N5 O4 RESIDUE R6C 51 CONECT OAP 2 HAP CAQ CONECT CAQ 4 OAP 1HAQ 2HAQ CAR CONECT CAR 4 CAQ HAR NAS CAK CONECT CAK 4 CAR 1HAK 2HAK CAI CONECT CAI 4 CAK 1HAI 2HAI 3HAI CONECT NAS 3 CAR HAS CAT CONECT CAT 3 NAS NAU NAL CONECT NAU 2 CAT CAV CONECT CAV 3 NAU CAN NAW CONECT NAW 3 CAV CAX CAZ CONECT CAZ 4 NAW HAZ CAY CBA CONECT CAY 4 CAZ 1HAY 2HAY 3HAY CONECT CBA 4 CAZ 1HBA 2HBA 3HBA 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 1HAD 2HAD CAE CONECT CAE 3 CAD CAB CAG 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 1HAQ 1 CAQ CONECT 2HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 NAS CONECT HAX 1 CAX CONECT HAZ 1 CAZ CONECT 1HAY 1 CAY CONECT 2HAY 1 CAY CONECT 3HAY 1 CAY CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT 3HBA 1 CBA CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT 1HAK 1 CAK CONECT 2HAK 1 CAK CONECT 1HAI 1 CAI CONECT 2HAI 1 CAI CONECT 3HAI 1 CAI END HET R6C 51 HETSYN R6C O6-(R)-ROSCOVITINE, R-2-(6-BENZYLOXY-9-ISOPROPYL-9H- HETSYN 2 R6C PURIN-2-YLAMINO)-BUTAN-1-OL HETNAM R6C (2R)-2-{[6-(BENZYLOXY)-9-ISOPROPYL-9H-PURIN-2-YL] HETNAM 2 R6C AMINO}BUTAN-1-OL FORMUL R6C C19 H25 N5 O2 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 1H15 2H15 CONECT C16 4 C15 1H16 2H16 C17 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 N24 1H20 2H20 CONECT N24 3 C20 C27 C25 CONECT C27 4 N24 1H27 2H27 3H27 CONECT C25 4 N24 C26 1H25 2H25 CONECT C26 3 C25 C29 H26 CONECT C29 3 C26 1H29 2H29 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 H13 1 C13 CONECT H9 1 C9 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H3 1 C3 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H26 1 C26 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT H12 1 C12 CONECT H10 1 C10 END HET R71 55 HETSYN R71 R048-8071 HETNAM R71 [4-({6-[ALLYL(METHYL)AMINO]HEXYL}OXY)-2-FLUOROPHENYL] HETNAM 2 R71 (4-BROMOPHENYL)METHANONE FORMUL R71 C23 H27 N1 O2 BR1 F1 RESIDUE R79 55 CONECT C3A 3 C2A 1H3A 2H3A CONECT C2A 3 C3A C1A H2A CONECT C1A 4 C2A N1 1H1A 2H1A CONECT N1 3 C1A C1B C1E CONECT C1B 4 N1 C2B 1H1B 2H1B CONECT C2B 4 C1B C3B 1H2B 2H2B CONECT C3B 4 C2B C4B 1H3B 2H3B CONECT C4B 4 C3B C5B 1H4B 2H4B CONECT C5B 4 C4B C6B 1H5B 2H5B CONECT C6B 4 C5B O 1H6B 2H6B 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 1H1F 2H1F 3H1F CONECT 1H3A 1 C3A CONECT 2H3A 1 C3A CONECT H2A 1 C2A CONECT 1H1A 1 C1A CONECT 2H1A 1 C1A CONECT 1H1B 1 C1B CONECT 2H1B 1 C1B CONECT 1H1F 1 C1E CONECT 2H1F 1 C1E CONECT 3H1F 1 C1E CONECT 1H2B 1 C2B CONECT 2H2B 1 C2B CONECT 1H3B 1 C3B CONECT 2H3B 1 C3B CONECT 1H4B 1 C4B CONECT 2H4B 1 C4B CONECT 1H5B 1 C5B CONECT 2H5B 1 C5B CONECT 1H6B 1 C6B CONECT 2H6B 1 C6B CONECT H7C 1 C7C CONECT H5C 1 C5C CONECT H4C 1 C4C CONECT H6D 1 C6D CONECT H2D 1 C2D CONECT H5D 1 C5D CONECT H3D 1 C3D END HET R79 55 HETNAM R79 N-(6-{[3-(4-BROMOPHENYL)-1,2-BENZISOTHIAZOL-6-YL]OXY} HETNAM 2 R79 HEXYL)-N-METHYLPROP-2-EN-1-AMINE FORMUL R79 C23 H27 N2 O1 BR1 S1 RESIDUE R7A 40 CONECT O 2 C HO CONECT C 3 O OXT CA CONECT CA 4 C N CB HA CONECT N 3 CA 2HN 1HN CONECT CB 4 CA SG 2HB 1HB CONECT SG 2 CB SD CONECT SD 2 SG CE CONECT CE 4 SD C3 2HE 1HE CONECT C3 3 CE C4 C2 CONECT C2 4 C3 N1 C9 C8 CONECT C9 4 C2 3H9 2H9 1H9 CONECT C8 4 C2 3H8 2H8 1H8 CONECT C4 3 C3 BR4 C5 CONECT BR4 1 C4 CONECT C5 4 C4 N1 C6 C7 CONECT C6 4 C5 3H6 2H6 1H6 CONECT C7 4 C5 3H7 2H7 1H7 CONECT N1 3 C2 C5 O1 CONECT O1 1 N1 CONECT OXT 1 C CONECT HO 1 O CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 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 N2 O3 BR1 S2 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 1H15 2H15 CONECT C3C 3 C2C C4C H16 CONECT C4C 3 C3C C5C H17 CONECT C5C 4 C4C N1D 1H20 2H20 CONECT N1D 3 C5C C1F C1E CONECT C1F 4 N1D 1H27 2H27 3H27 CONECT C1E 4 N1D C2E C3E H25 CONECT C2E 4 C1E C3E 1H26 2H26 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 1H3E 2H3E CONECT BR23 1 C4A CONECT C3A 3 C4A C2A H10 CONECT C2A 3 C1A C3A H9 CONECT H13 1 C6A CONECT H9 1 C2A CONECT H6 1 C6B CONECT H2 1 C2B CONECT H5 1 C5B CONECT H3 1 C3B CONECT 1H15 1 C2C CONECT 2H15 1 C2C CONECT H16 1 C3C CONECT H17 1 C4C CONECT 1H20 1 C5C CONECT 2H20 1 C5C CONECT 1H27 1 C1F CONECT 2H27 1 C1F CONECT 3H27 1 C1F CONECT H25 1 C1E CONECT 1H26 1 C2E CONECT 2H26 1 C2E CONECT 1H3E 1 C3E CONECT 2H3E 1 C3E CONECT H12 1 C5A CONECT H10 1 C3A END HET R88 47 HETNAM R88 (4-BROMOPHENYL)[4-({(2E)-4-[CYCLOPROPYL(METHYL)AMINO] HETNAM 2 R88 BUT-2-ENYL}OXY)PHENYL]METHANONE FORMUL R88 C21 H22 N1 O2 BR1 RESIDUE R94 75 CONECT O62 1 C61 CONECT C61 3 O62 C71 C54 CONECT C71 3 C61 C76 C72 CONECT C72 3 C71 O92 C73 CONECT C73 3 C72 H73 C74 CONECT C74 3 C73 H74 C75 CONECT C75 3 C74 C76 N91 CONECT N91 3 C75 C96 C92 CONECT C92 4 N91 C93 1H92 2H92 CONECT C93 4 C92 C94 1H93 2H93 CONECT C94 4 C93 C95 1H94 2H94 CONECT C95 4 C94 C96 1H95 2H95 CONECT C96 4 N91 C95 1H96 2H96 CONECT C76 3 C71 C75 H76 CONECT O92 2 C72 H92 CONECT C54 3 C61 C53 C55 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C51 H56 CONECT C53 3 C54 H53 C52 CONECT C52 3 C53 H52 C51 CONECT C51 3 C56 C52 C42 CONECT C42 3 C51 O43 N41 CONECT O43 1 C42 CONECT N41 3 C42 H41 C37 CONECT C37 4 N41 H37 C36 C31 CONECT C36 4 C37 1H36 2H36 C35 CONECT C35 4 C36 1H35 2H35 C34 CONECT C34 4 C35 1H34 2H34 N33 CONECT N33 3 C34 H33 C32 CONECT C32 4 N33 1H32 2H32 C31 CONECT C31 4 C37 C32 H31 N23 CONECT N23 3 C31 H23 C21 CONECT C21 3 N23 O22 C14 CONECT O22 1 C21 CONECT C14 3 C21 C15 C13 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 H92 1 O92 CONECT H73 1 C73 CONECT H74 1 C74 CONECT H76 1 C76 CONECT H53 1 C53 CONECT H52 1 C52 CONECT H56 1 C56 CONECT H55 1 C55 CONECT H41 1 N41 CONECT H37 1 C37 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT H33 1 N33 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H31 1 C31 CONECT H23 1 N23 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H13 1 C13 CONECT 1H96 1 C96 CONECT 2H96 1 C96 CONECT 1H95 1 C95 CONECT 2H95 1 C95 CONECT 1H94 1 C94 CONECT 2H94 1 C94 CONECT 1H93 1 C93 CONECT 2H93 1 C93 CONECT 1H92 1 C92 CONECT 2H92 1 C92 END HET R94 75 HETNAM R94 N-(4-{[4-(2-HYDROXY-5-PIPERIDIN-1-YLBENZOYL)BENZOYL] HETNAM 2 R94 AMINO}AZEPAN-3-YL)ISONICOTINAMIDE FORMUL R94 C31 H35 N5 O4 RESIDUE R96 81 CONECT O22 1 C21 CONECT C21 3 O22 N23 C14 CONECT C14 3 C21 C15 C13 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 1H32 2H32 CONECT N33 3 C32 C34 H33 CONECT C34 4 N33 C35 1H34 2H34 CONECT C35 4 C34 C36 1H35 2H35 CONECT C36 4 C35 C37 1H36 2H36 CONECT C37 4 C31 C36 N41 H37 CONECT N41 3 C37 C42 H41 CONECT C42 3 N41 C51 O43 CONECT O43 1 C42 CONECT C51 3 C42 C56 C52 CONECT C52 3 C51 H52 C53 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 C71 O62 CONECT O62 1 C61 CONECT C71 3 C61 C76 C72 CONECT C72 3 C71 O92 C73 CONECT O92 2 C72 H92 CONECT C73 3 C72 H73 C74 CONECT C74 3 C73 H74 C75 CONECT C76 3 C71 C75 H76 CONECT C75 3 C74 C76 N91 CONECT N91 3 C75 C92 C96 CONECT C92 4 N91 1H92 2H92 C93 CONECT C93 4 C92 1H93 2H93 C94 CONECT C94 4 C93 1H94 2H94 C95 CONECT C95 4 C94 C97 C98 C96 CONECT C97 4 C95 1H97 2H97 3H97 CONECT C98 4 C95 1H98 2H98 3H98 CONECT C96 4 N91 C95 1H96 2H96 CONECT H92 1 O92 CONECT H73 1 C73 CONECT H74 1 C74 CONECT H76 1 C76 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H41 1 N41 CONECT H37 1 C37 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT H33 1 N33 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H31 1 C31 CONECT H23 1 N23 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H13 1 C13 CONECT 1H92 1 C92 CONECT 2H92 1 C92 CONECT 1H93 1 C93 CONECT 2H93 1 C93 CONECT 1H94 1 C94 CONECT 2H94 1 C94 CONECT 1H97 1 C97 CONECT 2H97 1 C97 CONECT 3H97 1 C97 CONECT 1H98 1 C98 CONECT 2H98 1 C98 CONECT 3H98 1 C98 CONECT 1H96 1 C96 CONECT 2H96 1 C96 END HET R96 81 HETNAM R96 N-[4-({4-[5-(3,3-DIMETHYLPIPERIDIN-1-YL)-2- HETNAM 2 R96 HYDROXYBENZOYL]BENZOYL}AMINO)AZEPAN-3-YL] HETNAM 3 R96 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 1H2 2H2 CONECT C3 4 C2 O8 C4 1H3 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 1H10 CONECT C12 4 C10 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 1H15 CONECT C16 3 C15 C17 1H16 CONECT C17 3 C16 C18 1H17 CONECT C18 3 C17 C19 1H18 CONECT C19 3 C14 C18 1H19 CONECT C11 3 C10 N20 O26 CONECT N20 3 C11 C21 H20 CONECT C21 4 N20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C25 C24 1H23 CONECT C25 4 C23 1H25 2H25 3H25 CONECT C24 4 C23 1H24 2H24 3H24 CONECT O26 1 C11 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H20 1 N20 CONECT 1H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H15 1 C15 CONECT 1H16 1 C16 CONECT 1H17 1 C17 CONECT 1H18 1 C18 CONECT 1H19 1 C19 CONECT HN5 1 N5 CONECT HO8 1 O8 CONECT 1H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HO6 1 O6 END HET R99 54 HETSYN R99 WRR-99 HETNAM R99 N-[3-CARBOXY-2-HYDROXY-PROPIONYL]-D-HOMOPHENYLALANYL- HETNAM 2 R99 AMINO-2-METHYLBUTANE FORMUL R99 C19 H28 N2 O5 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 1H14 2H14 CONECT C15 4 C14 1H15 2H15 3H15 CONECT C21 4 C13 C23 1H21 2H21 CONECT C23 4 C21 1H23 2H23 3H23 CONECT C29 4 N11 C30 C38 C42 CONECT C30 4 C29 C31 1H30 2H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 3 N11 C31 O37 CONECT O37 1 C32 CONECT C38 4 C29 O39 1H38 2H28 CONECT O39 2 C38 H39 CONECT C42 4 C29 O43 1H42 2H42 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 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H38 1 C38 CONECT 2H28 1 C38 CONECT H39 1 O39 CONECT 1H42 1 C42 CONECT 2H42 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'- HETNAM 2 RA2 DI(HYDROXYMETHYL)PYRROLIDIN-2-ONE FORMUL RA2 C18 H26 N2 O5 RESIDUE RA4 70 CONECT C27 3 C26 C35 C28 CONECT C26 3 C27 N24 O25 CONECT O25 1 C26 CONECT N24 3 C26 C23 H24 CONECT C23 4 N24 C18 H23 C22 CONECT C22 4 C23 1H22 2H22 C21 CONECT C21 4 C22 H21 C20 C19 CONECT C20 4 C21 1H20 2H20 3H20 CONECT C19 4 C21 1H19 2H19 3H19 CONECT C18 3 C23 N16 O17 CONECT O17 1 C18 CONECT N16 3 C18 C12 C15 CONECT C15 4 N16 1H15 2H15 C14 CONECT C14 4 C15 1H14 2H14 C13 CONECT C13 4 C14 C12 1H13 2H13 CONECT C12 4 N16 C13 C11 H12 CONECT C11 3 C12 N9 O10 CONECT O10 1 C11 CONECT N9 3 C11 C8 HN9 CONECT C8 4 N9 C7 1H8 2H8 CONECT C7 4 C8 C6 1H7 2H7 CONECT C6 4 C7 C5 1H6 2H6 CONECT C5 4 C6 N4 1H5 2H5 CONECT N4 3 C5 C2 HN4 CONECT C2 3 N4 N1 N3 CONECT N1 2 C2 HN1 CONECT N3 3 C2 1HN3 2HN3 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C34 N31 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 HN1 1 N1 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT HN4 1 N4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT HN9 1 N9 CONECT H12 1 C12 CONECT H23 1 C23 CONECT H24 1 N24 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H29 1 C29 CONECT H28 1 C28 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 END HET RA4 70 HETSYN RA4 1-GUANIDINO-4-(N-NITRO-BENZOYLAMINO-L-LEUCYL-L- HETSYN 2 RA4 PROLYLAMINO)BUTANE HETNAM RA4 N-(4-NITROBENZOYL)-L-LEUCYL-N-(4-{[AMINO(IMINO)METHYL] HETNAM 2 RA4 AMINO}BUTYL)-L-PROLINAMIDE FORMUL RA4 C23 H35 N7 O5 RESIDUE RA8 72 CONECT N1 2 HN1 C2 CONECT C2 3 N1 N3 N4 CONECT N3 3 C2 1HN3 2HN3 CONECT N4 3 C2 HN4 C6 CONECT C6 4 N4 1H6 2H6 C7 CONECT C7 4 C6 1H7 2H7 C8 CONECT C8 4 C7 1H8 2H8 C9 CONECT C9 4 C8 1H9 2H9 N10 CONECT N10 3 C9 H10 C5 CONECT C5 3 N10 O12 C11 CONECT O12 1 C5 CONECT C11 4 C5 H11 N16 C13 CONECT N16 3 C11 C18 C17 CONECT C18 3 N16 O24 C19 CONECT O24 1 C18 CONECT C19 4 C18 H19 N25 C20 CONECT N25 3 C19 H25 S26 CONECT S26 4 N25 O15 O29 C27 CONECT O15 1 S26 CONECT O29 1 S26 CONECT C27 4 S26 1H27 2H27 C30 CONECT C20 4 C19 1H20 2H20 C21 CONECT C21 4 C20 H21 C23 C22 CONECT C23 4 C21 1H23 2H23 3H23 CONECT C22 4 C21 1H22 2H22 3H22 CONECT C17 4 N16 1H17 2H17 C14 CONECT C13 4 C11 C14 1H13 2H13 CONECT C14 4 C17 C13 1H14 2H14 CONECT C30 3 C27 C35 C31 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 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT HN4 1 N4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H10 1 N10 CONECT H11 1 C11 CONECT H19 1 C19 CONECT H25 1 N25 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H31 1 C31 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H21 1 C21 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 END HET RA8 72 HETSYN RA8 1-GUANIDINO-4-(N-PHENYLMETHANESULFONYL-L-LEUCYL-L- HETSYN 2 RA8 PROLYLAMINO)BUTANE HETNAM RA8 N-(BENZYLSULFONYL)-L-LEUCYL-N-(4-{[AMINO(IMINO)METHYL] HETNAM 2 RA8 AMINO}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 1HC6 2HC6 3HC6 CONECT O1 2 C1 HO1 CONECT HC1 1 C1 CONECT HO1 1 O1 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 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 3HC6 1 C6 END HET RAA 23 HETNAM RAA ALPHA-RHAMNOSE FORMUL RAA C6 H12 O5 RESIDUE RAB 32 CONECT O5' 2 H5' C5' CONECT C5' 4 O5' 1H5' 2H5' C4' CONECT C4' 4 C5' H4' O4' C3' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' H1' N9 C2' CONECT N9 3 C1' C8 C4 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 N6 3 C6 1HN6 2HN6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' H2' O2' C3' CONECT O2' 2 C2' H1 CONECT C3' 4 C4' C2' H3' O3' CONECT O3' 2 C3' H3 CONECT H5' 1 O5' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 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- HETNAM 2 RAB FURAN-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 1HC8 2HC8 3HC8 CONECT C9 4 N1 1HC9 2HC9 3HC9 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 1H11 2H11 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 CH13 CONECT C14 3 C13 C15 CH14 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 CH16 CONECT C17 3 C12 C16 CH17 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 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 3HC8 1 C8 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 3HC9 1 C9 CONECT HN2 1 N2 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT CH13 1 C13 CONECT CH14 1 C14 CONECT CH16 1 C16 CONECT CH17 1 C17 CONECT HO4 1 O4 END HET RAC 43 HETNAM RAC 4-(2-DIMETHYLCARBAMOYL-PHENYLCARBAMOYLOXYMETHYL)- HETNAM 2 RAC BENZOIC 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 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 N7 1H6 2H6 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 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 O5 C12 C14 H13 CONECT C14 4 C13 C15 1H14 2H14 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 1H23 2H23 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 1H32 2H32 CONECT O11 1 C31 CONECT C33 4 O1 C32 C34 H33 CONECT C34 4 C33 C35 C48 H34 CONECT C35 4 C34 C36 1H35 2H35 CONECT C36 4 C35 C37 C41 H36 CONECT C37 4 C36 C38 1H37 2H37 CONECT C38 4 C37 C39 O12 H38 CONECT C39 4 C38 C40 O13 H39 CONECT O12 2 C38 C51 CONECT C40 4 C39 C41 1H40 2H40 CONECT O13 2 C39 HOD CONECT C41 4 C36 C40 1H41 2H41 CONECT C42 4 C10 1H42 2H42 3H42 CONECT C43 4 C16 1H43 2H43 3H43 CONECT C44 4 C22 1H44 2H44 3H44 CONECT C45 4 C24 1H45 2H45 3H45 CONECT C46 4 C28 1H46 2H46 3H46 CONECT C47 4 C30 1H47 2H47 3H47 CONECT C48 4 C34 1H48 2H48 3H48 CONECT C49 4 O7 C52 1H49 2H49 CONECT C50 4 O9 1H50 2H50 3H50 CONECT C51 4 O12 1H51 2H51 3H51 CONECT C52 4 C49 1H52 2H52 3H52 CONECT C7 3 N7 C8 O3 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H10 1 C10 CONECT HO6 1 O6 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 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 1H23 1 C23 CONECT 2H23 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 1H32 1 C32 CONECT 2H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT HOD 1 O13 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 3H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 1 C45 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 3H46 1 C46 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 3H47 1 C47 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 3H48 1 C48 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT 3H50 1 C50 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 3H51 1 C51 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT 3H52 1 C52 END HET RAD 147 HETNAM RAD C49-METHYL RAPAMYCIN FORMUL RAD C52 H81 N1 O13 RESIDUE RAE 22 CONECT C1 4 C2 O1 O5 HC1 CONECT C2 4 C1 C3 1HC2 2HC2 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 1HC6 2HC6 3HC6 CONECT O1 2 C1 HO1 CONECT HC1 1 C1 CONECT HO1 1 O1 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT HC5 1 C5 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 3HC6 1 C6 END HET RAE 22 HETNAM RAE 2-DEOXY-ALPHA-RHAMNOSE FORMUL RAE C6 H12 O4 RESIDUE RAG 89 CONECT C26 4 N25 1H26 2H26 3H26 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 1H20 2H20 CONECT C19 4 C20 C18 1H19 2H19 CONECT C18 4 C19 C17 1H18 2H18 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 1H31 2H31 3H31 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 1H12 2H12 3H12 CONECT N11 3 C13 C58 H11 CONECT C58 3 N11 O57 C56 CONECT O57 1 C58 CONECT C56 4 C58 C54 1H56 2H56 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 1H48 2H48 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 1H39 2H39 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 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT H25 1 N25 CONECT H23 1 N23 CONECT H21 1 N21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H17 1 C17 CONECT H16 1 N16 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT H40 1 C40 CONECT H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT H11 1 N11 CONECT 1H56 1 C56 CONECT 2H56 1 C56 CONECT H54 1 C54 CONECT H51 1 N51 CONECT H55 1 O55 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT H45 1 C45 CONECT H43 1 N43 CONECT H47 1 O47 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT H33 1 C33 CONECT H37 1 C37 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H27 1 N27 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 1H14 2H14 CONECT N15 3 C2 C16 C19 CONECT C16 4 N15 C17 C24 C28 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 3 N15 C18 O34 CONECT C24 4 C16 O25 1H24 2H24 CONECT O25 2 C24 H25 CONECT C28 4 C16 O29 1H28 2H28 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 1H14 1 N14 CONECT 2H14 1 N14 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H25 1 O25 CONECT 1H28 1 C28 CONECT 2H28 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) HETNAM 2 RAI PYRROLIDIN-2-ONE FORMUL RAI C14 H18 N4 O5 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 1H24 2H24 CONECT C25 4 C24 N26 1H25 2H25 CONECT N26 3 C25 C27 C31 CONECT C27 4 N26 C28 1H27 2H27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 4 C29 C31 1H30 2H30 CONECT C31 4 N26 C30 1H31 2H31 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 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 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 1H6 2H6 3H6 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 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 1H8 2H8 3H8 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 1H6 2H6 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 HO2P 1 O2P CONECT HO3P 1 O3P CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT HO4 1 O4 CONECT H4 1 C4 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 END HET RAN 37 HETNAM RAN PHOSPHORIC ACID MONO-[3,4,6-TRIHYDROXY-5-(1-HYDROXY- HETNAM 2 RAN ETHYLAMINO)-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 1HC7 2HC7 3HC7 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 1HC6 2HC6 3HC6 CONECT HC1 1 C1 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 3HC7 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 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 3HC6 1 C6 END HET RAO 26 HETNAM RAO 1-O-METHYL-ALPHA-RHAMNOSE FORMUL RAO C7 H14 O5 RESIDUE RAP 144 CONECT C1 3 C2 O1 O2 CONECT O1 2 C1 C34 CONECT O2 1 C1 CONECT C2 4 C1 C3 N7 H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 N7 1H6 2H6 CONECT N7 3 C2 C6 C8 CONECT C8 3 N7 C9 O3 CONECT O3 1 C8 CONECT C9 3 C8 C10 O4 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 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 O5 C13 C15 H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 O7 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 1H24 2H24 CONECT C25 4 C24 C26 C46 H25 CONECT C26 3 C25 C27 O8 CONECT O8 1 C26 CONECT C27 4 C26 C28 O9 H27 CONECT O9 2 C27 C51 CONECT C28 4 C27 C29 O10 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 C33 O11 CONECT O11 1 C32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 O1 C33 C35 H34 CONECT C35 4 C34 C36 C49 H35 CONECT C36 4 C35 C37 1H36 2H36 CONECT C37 4 C36 C38 C42 H37 CONECT C38 4 C37 C39 1H38 2H38 CONECT C39 4 C38 C40 O12 H39 CONECT O12 2 C39 C52 CONECT C40 4 C39 C41 O13 H40 CONECT O13 2 C40 HO3 CONECT C41 4 C40 C42 1H41 2H41 CONECT C42 4 C37 C41 1H42 2H42 CONECT C43 4 C11 1H43 2H43 3H43 CONECT C44 4 C17 1H44 2H44 3H44 CONECT C45 4 C23 1H45 2H45 3H45 CONECT C46 4 C25 1H46 2H46 3H46 CONECT C47 4 C29 1H47 2H47 3H47 CONECT C48 4 C31 1H48 2H48 3H48 CONECT C49 4 C35 1H49 2H49 3H49 CONECT C50 4 O7 1H50 2H50 3H50 CONECT C51 4 O9 1H51 2H51 3H51 CONECT C52 4 O12 1H52 2H52 3H52 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 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 1H24 1 C24 CONECT 2H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 3H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 1 C45 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 3H46 1 C46 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 3H47 1 C47 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 3H48 1 C48 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 3H49 1 C49 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT 3H50 1 C50 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 3H51 1 C51 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT 3H52 1 C52 CONECT HO6 1 O6 CONECT HO1 1 O10 CONECT HO3 1 O13 END HET RAP 144 HETNAM RAP RAPAMYCIN IMMUNOSUPPRESSANT DRUG FORMUL RAP C51 H79 N1 O13 RESIDUE RAS 26 CONECT N10 3 C11 H10 C9 CONECT C11 4 N10 C12 1H11 2H11 CONECT C12 2 C11 C13 CONECT C13 2 C12 H13 CONECT C9 4 N10 H9 C8 C1 CONECT C1 4 C9 C2 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 3 C2 C4 C8 CONECT C8 3 C9 C3 C7 CONECT C7 3 C8 H7 C6 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 H6 CONECT H13 1 C13 CONECT 1H11 1 C11 CONECT 2H11 1 C11 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 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 N08 C03 C02 H01 CONECT C02 4 C01 C05 1H02 2H02 CONECT C03 4 C01 C07 1H03 2H03 CONECT C05 3 C02 C31 H05 CONECT C07 4 C03 C31 1H07 2H07 CONECT N08 4 C01 C19 C11 H08 CONECT C09 3 C10 C14 H09 CONECT C10 4 C09 C11 1H10 2H10 CONECT C11 4 N08 C10 1H11 2H11 CONECT C14 3 C09 C17 C18 CONECT C17 4 C14 1H17 2H17 3H17 CONECT C18 4 C14 1H18 2H18 3H18 CONECT C19 4 N08 1H19 2H19 3H19 CONECT C31 3 C05 C07 C32 CONECT C32 4 C31 1H32 2H32 3H32 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT H08 1 N08 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H09 1 C09 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H01 1 C01 CONECT 1H02 1 C02 CONECT 2H02 1 C02 CONECT H05 1 C05 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT 1H07 1 C07 CONECT 2H07 1 C07 CONECT 1H03 1 C03 CONECT 2H03 1 C03 END HET RAZ 41 HETSYN RAZ (4R)-7-AZABISABOLENE; R-AZABISABOLENE HETNAM RAZ (1R)-N,4-DIMETHYL-N-(4-METHYLPENT-3-ENYL)CYCLOHEX-3- HETNAM 2 RAZ ENAMINIUM FORMUL RAZ C14 H26 N1 1+ RESIDUE RB 1 CONECT RB 0 END HET RB 1 HETNAM RB RUBIDIUM ION FORMUL RB RB1 1+ RESIDUE RB2 37 CONECT O17 2 H17 C15 CONECT C15 4 O17 H15 O16 C13 CONECT O16 2 C15 H16 CONECT C13 4 C15 H13 O14 N12 CONECT O14 2 C13 H14 CONECT N12 3 C13 H12 C6 CONECT C6 4 N12 H6 C1 C5 CONECT C5 4 C6 C4 H5 C8 CONECT C8 4 C5 H8 O10 O9 CONECT O10 2 C8 H10 CONECT O9 2 C8 C11 CONECT C11 4 O9 1H11 2H11 3H11 CONECT C4 4 C5 C3 1H4 2H4 CONECT C3 4 C4 C2 H3 CL CONECT CL 1 C3 CONECT C2 4 C3 C1 1H2 2H2 CONECT C1 4 C6 C2 1H1 2H1 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H10 1 O10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 END HET RB2 37 HETNAM RB2 2-({4-CHLORO-2-[HYDROXY(METHOXY)METHYL]CYCLOHEXYL} HETNAM 2 RB2 AMINO)ETHANE-1,1,2-TRIOL FORMUL RB2 C10 H20 N1 O5 CL1 RESIDUE RB3 42 CONECT O1M 2 C1A C1 CONECT C1A 3 O1M C2A O1A CONECT O1A 1 C1A CONECT C2A 4 C1A C3A 1H2A 2H2A CONECT C3A 4 C2A O3A H3A C4A CONECT C4A 4 C3A 1H4A 2H4A 3H4A CONECT O3A 2 C3A C1B CONECT C1B 3 O3A C2B O1B CONECT O1B 1 C1B CONECT C2B 4 C1B C3B 1H2B 2H2B CONECT C3B 4 C2B O3B H3B C4B CONECT C4B 4 C3B 1H4B 2H4B 3H4B CONECT O3B 2 C3B C1C CONECT C1C 3 O3B C2C O1C CONECT O1C 1 C1C CONECT C2C 4 C1C C3C 1H2C 2H2C CONECT C3C 4 C2C O3C H1 C4C CONECT C4C 4 C3C 1H4C 2H4C 3H4C CONECT O3C 2 C3C H3C CONECT C1 4 O1M 1H1 2H1 3H1 CONECT H3C 1 O3C CONECT H1 1 C3C CONECT 1H4C 1 C4C CONECT 2H4C 1 C4C CONECT 3H4C 1 C4C CONECT 1H2C 1 C2C CONECT 2H2C 1 C2C CONECT H3B 1 C3B CONECT 1H4B 1 C4B CONECT 2H4B 1 C4B CONECT 3H4B 1 C4B CONECT 1H2B 1 C2B CONECT 2H2B 1 C2B CONECT H3A 1 C3A CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 3H4A 1 C4A CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 END HET RB3 42 HETSYN RB3 METHYL (3R)-3-{[(3R)-3-{[(3R)-3-HYDROXYBUTANOYL]OXY} HETSYN 2 RB3 BUTANOYL]OXY}BUTANOATE HETNAM RB3 (1R)-3-{[(1R)-3-METHOXY-1-METHYL-3-OXOPROPYL]OXY}-1- HETNAM 2 RB3 METHYL-3-OXOPROPYL (3R)-3-HYDROXYBUTANOATE FORMUL RB3 C13 H22 O7 RESIDUE RBC 70 CONECT N0 3 HN0 C11 C1D CONECT C11 4 N0 1H11 2H11 C1 CONECT C1 4 C11 H1 O0 C2 CONECT O0 2 C1 C12 CONECT C12 4 O0 1H12 2H12 C13 CONECT C13 3 C12 C14 C19 CONECT C14 3 C13 H14 C15 CONECT C15 3 C14 H15 C16 CONECT C16 3 C15 C17 C18 CONECT C17 3 C16 H17 C23 CONECT C23 3 C17 H23 C25 CONECT C25 3 C23 H25 C24 CONECT C24 3 C25 H24 C18 CONECT C18 3 C16 C24 C19 CONECT C19 3 C13 C18 H19 CONECT C2 4 C1 H2 C3 C1C CONECT C3 3 C2 C1B C4 CONECT C1B 3 C3 H1B C1A CONECT C1A 3 C1B H1A C6 CONECT C6 3 C1A C5 C7 CONECT C5 3 C6 H5 C4 CONECT C4 3 C3 C5 H4 CONECT C7 4 C6 1H7 2H7 O8 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 HB CC CONECT CC 3 CB HC CH CONECT CH 3 CC HH CE CONECT CE 3 CH HE CD CONECT CD 3 CA CE CL CONECT CL 1 CD CONECT C1C 4 C2 H1C C21 C1D CONECT C21 4 C1C 1H21 2H21 O31 CONECT O31 2 C21 C41 CONECT C41 4 O31 1H41 2H41 3H41 CONECT C1D 4 N0 C1C 1H1D 2H1D CONECT HN0 1 N0 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H1 1 C1 CONECT 1H12 1 C12 CONECT 2H12 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT HB 1 CB CONECT HC 1 CC CONECT HH 1 CH CONECT HE 1 CE CONECT H1C 1 C1C CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 CONECT 1H1D 1 C1D CONECT 2H1D 1 C1D END HET RBC 70 HETNAM RBC 4-[(4R,5R)-3-(METHOXYMETHYL)-5-(2-NAPHTHYLMETHOXY) HETNAM 2 RBC PIPERIDIN-4-YL]BENZYL 2-CHLOROBENZOATE FORMUL RBC C32 H32 N1 O4 CL1 RESIDUE RBE 37 CONECT C1 4 C7 H1 N1 C2 CONECT C2 4 C1 C3 H2 C15 CONECT C3 4 C2 O1 H3 C4 CONECT C4 4 C3 1H4 2H4 C5 CONECT C5 4 C4 H5 C6 N1 CONECT C6 4 C5 1H6 2H6 C7 CONECT C7 4 C1 C6 1H7 2H7 CONECT C8 3 C9 O2 O1 CONECT C9 3 C8 C14 C10 CONECT C10 3 C9 H10 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 H12 C13 CONECT C13 3 C12 H13 C14 CONECT C14 3 C9 C13 H14 CONECT C15 3 C2 O3 O4 CONECT N1 4 C1 C5 1HN1 2HN1 CONECT O1 2 C3 C8 CONECT O2 1 C8 CONECT O3 1 C15 CONECT O4 1 C15 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H1 1 C1 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H2 1 C2 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 1HC7 2HC7 3HC7 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 1HC8 2HC8 3HC8 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* 1HC1 2HC1 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* 1HC5 2HC5 CONECT O5* 2 C5* HO5* CONECT HN3 1 N3 CONECT HC6 1 C6 CONECT 1HC7 1 C7M CONECT 2HC7 1 C7M CONECT 3HC7 1 C7M CONECT 1HC8 1 C8M CONECT 2HC8 1 C8M CONECT 3HC8 1 C8M CONECT HC9 1 C9 CONECT 1HC1 1 C1* CONECT 2HC1 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 1HC5 1 C5* CONECT 2HC5 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 H13 C12 C14 CONECT C12 4 N13 1H12 2H12 C11 CONECT C11 4 C12 1H11 2H11 C3 CONECT C3 4 C11 H3 C4 C2 CONECT C4 3 C3 C10 C5 CONECT C10 3 C4 H10 C9 CONECT C9 3 C10 H9 C7 CONECT C7 3 C9 BR C6 CONECT BR 1 C7 CONECT C6 3 C7 H6 C5 CONECT C5 3 C4 C6 H5 CONECT C2 4 C3 H2 O1 C14 CONECT O1 2 C2 C15 CONECT C15 4 O1 1H15 2H15 C16 CONECT C16 3 C15 C17 C25 CONECT C17 3 C16 H17 C18 CONECT C18 3 C17 H18 C19 CONECT C19 3 C18 C20 C23 CONECT C20 3 C19 H20 C21 CONECT C21 3 C20 H21 C22 CONECT C22 3 C21 H22 C24 CONECT C24 3 C22 H24 C23 CONECT C23 3 C19 C24 C25 CONECT C25 3 C16 C23 H25 CONECT C14 4 N13 C2 1H14 2H14 CONECT H13 1 N13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 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 1H15 1 C15 CONECT 2H15 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 1H14 1 C14 CONECT 2H14 1 C14 END HET RBP 47 HETSYN RBP TRANS-(3R,4R)-2-NAPHTYL-METHOXY-4-(4-BROMOPHENYL)- HETSYN 2 RBP PIPERIDINE HETNAM RBP (3R,4R)-4-(4-BROMOPHENYL)-3-(2-NAPHTHYLMETHOXY) HETNAM 2 RBP PIPERIDINE FORMUL RBP C22 H22 N1 O1 BR1 RESIDUE RBT 123 CONECT C1 3 C9 O1 C2 CONECT C2 3 C1 N1 C3 CONECT C3 3 C2 N2 C4 CONECT C4 3 C3 N3 C10 CONECT C5 3 C10 C6 C11 CONECT C6 3 C5 O3 C7 CONECT C7 3 C6 C14 C8 CONECT C8 3 C7 O2 C9 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT C11 3 C5 C12 O4 CONECT C12 4 C11 O5 C13 O3 CONECT C13 4 C12 1H13 2H13 3H13 CONECT C14 4 C7 1H14 2H14 3H14 CONECT C15 3 N1 O11 C16 CONECT C16 3 C15 C30 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 4 C19 C31 C21 H20 CONECT C21 4 C20 O10 C22 H21 CONECT C22 4 C21 C32 C23 H22 CONECT C23 4 C22 O9 C24 H23 CONECT C24 4 C23 C33 C25 H24 CONECT C25 4 C24 O7 C26 H25 CONECT C26 4 C25 C27 C34 H26 CONECT C27 4 C26 O6 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 O5 H29 CONECT C30 4 C16 1H30 2H30 3H30 CONECT C31 4 C20 1H31 2H31 3H31 CONECT C32 4 C22 1H32 2H32 3H32 CONECT C33 4 C24 1H33 2H33 3H33 CONECT C34 4 C26 1H34 2H34 3H34 CONECT C35 3 O7 C36 O8 CONECT C36 4 C35 1H36 2H36 3H36 CONECT C37 4 O6 1H37 2H37 3H37 CONECT C38 4 N2 C40 C39 N3 CONECT C39 4 C38 C41 1H39 2H39 CONECT C40 4 C38 C42 1H40 2H40 CONECT C41 4 C39 N4 1H41 2H41 CONECT C42 4 C40 N4 1H42 2H42 CONECT C43 4 N4 C44 1H43 2H43 CONECT C44 4 C43 C45 C46 H44 CONECT C45 4 C44 1H45 2H45 3H45 CONECT C46 4 C44 1H46 2H46 3H46 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 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT HO2 1 O2 CONECT HN1 1 N1 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT H21 1 C21 CONECT H10 1 O10 CONECT H22 1 C22 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT H23 1 C23 CONECT HO9 1 O9 CONECT H24 1 C24 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT H25 1 C25 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT H26 1 C26 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT HN2 1 N2 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 1 C45 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 3H46 1 C46 END HET RBT 123 HETSYN RBT (9S,12E,14S,15R,16S,17R,18R,19R,20S,21S,22E,24Z)-6-16, HETSYN 2 RBT 18,20- TETRAHYDROXY-1'-ISOBUTYL-14-METHOXY-7,9,15,17, HETSYN 3 RBT 19,21,25- HEPTAMETHYLSPIRO(9,4-(EPOXYPENTADECA(1,11, HETSYN 4 RBT 13)TRIENIMINO)-2H- FURO(2',3':7,8)NAPHTH(1,2-D) HETSYN 5 RBT IMIDAZOLE-2,4'-PIPERIDINE)- 5,10,26(3H,9H)-TRIONE,16- HETSYN 6 RBT ACETATE; ANSAMYCIN 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 3RU C11 C15 CONECT N4 2 C16 C20 CONECT N5 3RU 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 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 HN6 1 N6 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 3+ 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 1H8 2H8 3H8 CONECT C9 4 C6 1H9 2H9 3H9 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* O3* C2* H3* CONECT O3* 2 C3* 3HO* CONECT C2* 4 C3* O2* C1* H2* CONECT O2* 2 C2* 2HO* CONECT C1* 4 N1 O4* C2* H1* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H2* 1 C2* CONECT H1* 1 C1* CONECT 2HO* 1 O2* CONECT 3HO* 1 O3* CONECT H2 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 END HET RBZ 43 HETNAM RBZ ALPHA-RIBAZOLE-5'-PHOSPHATE FORMUL RBZ C14 H19 N2 O7 P1 RESIDUE RC1 41 CONECT C1 3 C6 C2 C7 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 O1 C4 H3 CONECT C4 4 C3 C5 O2 H4 CONECT C5 4 C4 O3 C6 H5 CONECT C6 4 C1 C5 1H6 2H6 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 1H9 2H9 3H9 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 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT H4 1 C4 CONECT HO2 1 O2 CONECT HO5 1 O5 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- HETNAM 2 RC1 HYDROXY-3-(PHOSPHONOOXY)-1-CYCLOHEXENE-1-CARBOXYLIC HETNAM 3 RC1 ACID FORMUL RC1 C10 H16 O13 P2 RESIDUE RCA 37 CONECT O2 1 C2 CONECT C3 3 C4 C5 C2 CONECT C4 4 C3 3H4 2H4 1H4 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 2H12 1H12 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 2H6 1H6 CONECT C8 4 C7 3H8 2H8 1H8 CONECT 3H4 1 C4 CONECT 2H4 1 C4 CONECT 1H4 1 C4 CONECT H1 1 N1 CONECT H2 1 N2 CONECT H11 1 C11 CONECT H4 1 N4 CONECT 2H12 1 C12 CONECT 1H12 1 C12 CONECT H5 1 O5 CONECT H3 1 N3 CONECT 2H6 1 C6 CONECT 1H6 1 C6 CONECT 3H8 1 C8 CONECT 2H8 1 C8 CONECT 1H8 1 C8 END HET RCA 37 HETSYN RCA HYDROXYMETHYL-HYDROTHYMYL-THYMINE; 5-[THYMIN-6-YL] HETSYN 2 RCA METHYL-6-HYDRO-6-HYDROXYMETHYL-THYMINE HETNAM RCA 6-{[4-(HYDROXYMETHYL)-5-METHYL-2,6- HETNAM 2 RCA DIOXOHEXAHYDROPYRIMIDIN-5-YL]METHYL}-5- HETNAM 3 RCA 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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 O12 C13 H12 CONECT O12 2 C12 HO12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT HO1 1 O1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H12 1 C12 CONECT HO12 1 O12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 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 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 1H8 2H8 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 1H16 2H16 CONECT C17 4 C16 C18 O1 H17 CONECT C18 4 C17 1H18 2H18 3H18 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 1H8 1 C8 CONECT 2H8 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 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET RDC 42 HETSYN RDC MONORDEN HETNAM RDC RADICICOL FORMUL RDC C18 H17 O6 CL1 RESIDUE RDE 47 CONECT CAC 4 OAP 1HAC 2HAC 3HAC CONECT OAP 2 CAC CBA CONECT CBA 3 OAP CAY CAW CONECT CAW 3 CBA OAN CAJ CONECT OAN 2 CAW CAA CONECT CAA 4 OAN 1HAA 2HAA 3HAA CONECT CAJ 3 CAW 1HAJ CAS CONECT CAS 3 CAJ NAD CAZ CONECT NAD 3 CAS HAD HAC CONECT CAZ 3 CAS CAY OAO CONECT OAO 2 CAZ CAB CONECT CAB 4 OAO 1HAB 2HAB 3HAB CONECT CAY 3 CBA CAZ CAM CONECT CAM 4 CAY CAL 1HAM 2HAM CONECT CAL 4 CAM OAQ 1HAL 2HAL CONECT OAQ 2 CAL CAR CONECT CAR 3 OAQ CAX OAE CONECT OAE 1 CAR CONECT CAX 3 CAR CAU CAK CONECT CAK 3 CAX 1HAK CAV CONECT CAV 3 CAK CAT CLAH CONECT CLAH 1 CAV CONECT CAT 3 CAV OAF CAI CONECT OAF 2 CAT HAA CONECT CAI 3 CAT 1HAI CAU CONECT CAU 3 CAX CAI OAG CONECT OAG 2 CAU HAB CONECT HAA 1 OAF CONECT 1HAI 1 CAI CONECT HAB 1 OAG CONECT 1HAK 1 CAK CONECT 1HAL 1 CAL CONECT 2HAL 1 CAL CONECT 1HAM 1 CAM CONECT 2HAM 1 CAM CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 3HAC 1 CAC CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 3HAA 1 CAA CONECT 1HAJ 1 CAJ CONECT HAD 1 NAD CONECT HAC 1 NAD CONECT 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT 3HAB 1 CAB END HET RDE 47 HETNAM RDE 2-(3-AMINO-2,5,6-TRIMETHOXYPHENYL)ETHYL 5-CHLORO-2,4- HETNAM 2 RDE DIHYDROXYBENZOATE FORMUL RDE C18 H20 N1 O7 CL1 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 1HD1 2HD1 3HD1 CONECT CD2 4 CG 1HD2 2HD2 3HD2 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 1HB0 2HB0 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 H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H5 1 C5 CONECT HO4 1 O4 CONECT H4 1 C4 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H2P 1 O2P CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 1 CD2 CONECT HN0 1 N0 CONECT HA0 1 CA0 CONECT HXT 1 OXT CONECT 1HB0 1 CB0 CONECT 2HB0 1 CB0 CONECT HD3 1 CD3 CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HZ2 1 CZ2 CONECT HE1 1 NE1 END HET RDF 71 HETSYN RDF PHOSPHORAMIDON HETNAM RDF N-ALPHA-L-RHAMNOPYRANOSYLOXY(HYDROXYPHOSPHINYL)-L- HETNAM 2 RDF LEUCYL-L-TRYPTOPHAN FORMUL RDF C23 H34 N3 O10 P1 RESIDUE RDI 51 CONECT C1 3 C2 O2 O1 CONECT C2 4 C1 C3 C7 H2 CONECT C3 3 C2 C4 O3 CONECT C4 4 C3 C5 1H4 2H4 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 1H8 2H8 CONECT C9 3 C8 C10 O5 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 O6 C15 H14 CONECT C15 4 C14 C16 O6 H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 O1 H17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT O1 2 C1 C17 CONECT O2 1 C1 CONECT O3 1 C3 CONECT O4 1 C5 CONECT CL1 4 C6 1HL1 2HL1 3HL1 CONECT O5 1 C9 CONECT O6 2 C14 C15 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT 1HL1 1CL1 CONECT 2HL1 1CL1 CONECT 3HL1 1CL1 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H2 1 C2 END HET RDI 51 HETNAM RDI RADICICOL FORMUL RDI C18 H26 O6 CL1 RESIDUE RDL 37 CONECT O15 2 C15 OH15 CONECT C15 4 O15 C14 1H15 2H15 CONECT C14 4 C15 O14 C13 1H14 CONECT O14 2 C14 OH14 CONECT C13 4 C14 O13 C12 1H13 CONECT O13 2 C13 OH13 CONECT C12 4 C13 O12 C11 1H12 CONECT O12 2 C12 OH12 CONECT C11 4 C12 N9 1H11 2H11 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 HN3 1 N3 CONECT HN6 1 N6 CONECT HN1 1 N1 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT OH12 1 O12 CONECT 1H13 1 C13 CONECT OH13 1 O13 CONECT 1H14 1 C14 CONECT OH14 1 O14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT OH15 1 O15 END HET RDL 37 HETNAM RDL 6,7-DIOXO-5H-8-RIBITYLAMINOLUMAZINE FORMUL RDL C11 H14 N4 O8 RESIDUE RDR 54 CONECT O15 2 H15 C10 CONECT C10 4 O15 1H10 2H10 C6 CONECT C6 4 C10 1H6 2H6 N2 CONECT N2 3 C6 C5 C1 CONECT C5 3 N2 C7 C9 CONECT C7 3 C5 C11 C3 CONECT C11 3 C7 H11 N16 CONECT N16 2 C11 C14 CONECT C14 3 N16 H14 C9 CONECT C9 3 C5 C14 H9 CONECT C3 3 C7 H3 C1 CONECT C1 3 N2 C3 C4 CONECT C4 4 C1 1H4 2H4 N8 CONECT N8 3 C4 C12 C13 CONECT C12 3 N8 O18 C17 CONECT O18 1 C12 CONECT C17 4 C12 1H17 2H17 N20 CONECT N20 3 C17 C19 S21 CONECT C19 4 N20 1H19 2H19 C13 CONECT C13 4 N8 C19 1H13 2H13 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 H25 C27 CONECT C27 3 C25 C28 C29 CONECT C28 3 C27 S26 C30 CONECT S26 2 C22 C28 CONECT C30 3 C28 H30 C32 CONECT C32 3 C30 CL33 C31 CONECT CL33 1 C32 CONECT C31 3 C32 H31 C29 CONECT C29 3 C27 C31 H29 CONECT H15 1 O15 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H9 1 C9 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H13 1 C13 CONECT 2H13 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- HETNAM 2 RDR HYDROXYETHYL)-1H-PYRROLO[3,2-C]PYRIDIN-2-YL]METHYL} HETNAM 3 RDR PIPERAZIN-2-ONE FORMUL RDR C22 H21 N4 O4 CL1 S2 RESIDUE RE 1 CONECT RE 0 END HET RE 1 HETNAM RE RHENIUM FORMUL RE RE1 RESIDUE RE1 41 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 3 C12 O7 O8 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 END HET RE1 41 HETNAM RE1 GLYCYL-L-A-AMINOPIMELYL-E-(D-2-AMINOETHYL)PHOSPHONATE FORMUL RE1 C11 H20 N3 O6 P1 1- RESIDUE RE9 50 CONECT C1 4 C2 C9 C16 C17 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 C7 C18 CONECT C7 4 C6 C8 C10 C19 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 3 C1 C5 C8 CONECT C10 4 C7 C11 1H10 2H10 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 1H16 2H16 3H16 CONECT C17 4 C1 1H17 2H17 3H17 CONECT C18 3 C6 1H18 2H18 CONECT C19 4 C7 1H19 2H19 3H19 CONECT C20 4 C13 1H20 2H20 3H20 CONECT O1 1 C15 CONECT O2 2 C15 HO2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 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- HETNAM 2 RE9 METYLENEINDEN-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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 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 1H16 2H16 3H16 CONECT C17 4 C1 1H17 2H17 3H17 CONECT C18 4 C5 1H18 2H18 3H18 CONECT C19 4 C9 1H19 2H19 3H19 CONECT C20 4 C13 1H20 2H20 3H20 CONECT O1 1 C15 CONECT O2 2 C15 HO2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 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 HO2 1 O2 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 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 2H2 1H2 CONECT C3 4 C2 C4 2H3 1H3 CONECT C4 4 C3 C5 2H4 1H4 CONECT C5 4 C4 C6 2H5 1H5 CONECT C6 4 C5 C7 S6 H6 CONECT C7 4 C6 C8 2H7 1H7 CONECT C8 4 C7 S8 2H8 1H8 CONECT S8 2 C8 H8S CONECT S6 2 C6 H6S CONECT HO 1 OXT CONECT 2H2 1 C2 CONECT 1H2 1 C2 CONECT 2H3 1 C3 CONECT 1H3 1 C3 CONECT 2H4 1 C4 CONECT 1H4 1 C4 CONECT 2H5 1 C5 CONECT 1H5 1 C5 CONECT H6 1 C6 CONECT 2H7 1 C7 CONECT 1H7 1 C7 CONECT 2H8 1 C8 CONECT 1H8 1 C8 CONECT H6S 1 S6 CONECT H8S 1 S8 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 1RE CONECT O13 1RE CONECT O14 1RE CONECT O15 1RE END HET REO 5 HETNAM REO PERRHENATE FORMUL REO O4 RE1 RESIDUE REP 29 CONECT RE 5 N2 N1 C1 C2 C3 CONECT N1 3RE C7 C11 CONECT N2 3RE C12 C16 CONECT O1 1 C1 CONECT O2 1 C2 CONECT O3 1 C3 CONECT C1 2RE O1 CONECT C2 2RE O2 CONECT C3 2RE O3 CONECT C7 3 N1 C8 1H7 CONECT C8 3 C7 C9 1H8 CONECT C9 3 C8 C10 1H9 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 1H14 CONECT C15 3 C14 C16 1H15 CONECT C16 3 N2 C15 1H16 CONECT C17 3 C10 C18 1H17 CONECT C18 3 C13 C17 1H18 CONECT 1H16 1 C16 CONECT 1H15 1 C15 CONECT 1H14 1 C14 CONECT 1H18 1 C18 CONECT 1H17 1 C17 CONECT 1H9 1 C9 CONECT 1H8 1 C8 CONECT 1H7 1 C7 END HET REP 29 HETNAM REP (1,10 PHENANTHROLINE)-(TRI-CARBON MONOXIDE) RHENIUM (I) FORMUL REP C15 H8 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 1H4C 2H4C 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 1H4C 1 C4 CONECT 2H4C 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 CONECT H5 1 O5 CONECT H6 1 O6 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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 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 1H16 2H16 3H16 CONECT C17 4 C1 1H17 2H17 3H17 CONECT C18 4 C5 1H18 2H18 3H18 CONECT C19 4 C9 1H19 2H19 3H19 CONECT C20 4 C13 1H20 2H20 3H20 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 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 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 END HET RET 49 HETNAM RET RETINAL FORMUL RET C20 H28 O1 RESIDUE REX 52 CONECT C1 4 C2 C3 1HC1 2HC1 CONECT C2 4 C1 C4 1HC2 2HC2 CONECT C3 4 C1 C5 1HC3 2HC3 CONECT C4 4 C2 C10 1HC4 2HC4 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 1HC8 2HC8 3HC8 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 1H11 2H11 3H11 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 1H15 2H15 CONECT O5 1 C14 CONECT N4 4 C15 1HN4 2HN4 3HN4 CONECT O6 1 C13 CONECT O7 1 C13 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT 3HN4 1 N4 CONECT HO4 1 O4 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT HC6 1 C6 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 3HC8 1 C8 CONECT HC9 1 C9 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H15 1 C15 CONECT 2H15 1 C15 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 1HC1 2HC1 CONECT C2 4 C1 C4 1HC2 2HC2 CONECT C3 4 C1 C5 1HC3 2HC3 CONECT C4 4 C2 C9 1HC4 2HC4 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 1HC8 2HC8 3HC8 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 1H12 2H12 CONECT O3 1 C11 CONECT N4 4 C12 1HN4 2HN4 3HN4 CONECT O4 1 C10 CONECT O5 1 C10 CONECT O6 1 C7 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT 3HN4 1 N4 CONECT HO2 1 O2 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT HC6 1 C6 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 3HC8 1 C8 CONECT HC9 1 C9 CONECT 1H12 1 C12 CONECT 2H12 1 C12 END HET REY 42 HETNAM REY GLYCYL-L-ALPHA-AMINO-EPSILON-PIMELYL-D-ALANINE FORMUL REY C12 H21 N3 O6 RESIDUE RFA 113 CONECT RU 6 N2 N13 N14 N25 N26 N37 CONECT N2 3RU C3 C7 CONECT C3 3 N2 C4 1H3 CONECT C4 3 C3 C5 1H4 CONECT C5 3 C4 C6 1H5 CONECT C6 3 C5 C7 1H6 CONECT C7 3 N2 C6 C8 CONECT C8 3 C7 C9 N13 CONECT C9 3 C8 C10 1H9 CONECT C10 3 C9 C11 1H10 CONECT C11 3 C10 C12 1H11 CONECT C12 3 C11 N13 1H12 CONECT N13 3RU C8 C12 CONECT N14 3RU C15 C19 CONECT C15 3 N14 C16 1H15 CONECT C16 3 C15 C17 1H16 CONECT C17 3 C16 C18 C38 CONECT C18 3 C17 C19 1H18 CONECT C19 3 N14 C18 C20 CONECT C20 3 C19 C21 N25 CONECT C21 3 C20 C22 1H21 CONECT C22 3 C21 C23 C39 CONECT C23 3 C22 C24 1H23 CONECT C24 3 C23 N25 1H24 CONECT N25 3RU C20 C24 CONECT N26 3RU C27 C31 CONECT C27 3 N26 C28 1H27 CONECT C28 3 C27 C29 1H28 CONECT C29 3 C28 C30 1H29 CONECT C30 3 C29 C31 1H30 CONECT C31 3 N26 C30 C32 CONECT C32 3 C31 C33 N37 CONECT C33 3 C32 C34 1H33 CONECT C34 3 C33 C35 1H34 CONECT C35 3 C34 C36 1H35 CONECT C36 3 C35 N37 1H36 CONECT N37 3RU C32 C36 CONECT C38 4 C17 1H38 2H38 3H38 CONECT C39 4 C22 C40 1H39 2H39 CONECT C40 3 C39 C41 C45 CONECT C41 3 C40 C42 F46 CONECT C42 3 C41 C43 F47 CONECT C43 3 C42 C44 C50 CONECT C44 3 C43 C45 F48 CONECT C45 3 C40 C44 F49 CONECT F46 1 C41 CONECT F47 1 C42 CONECT F48 1 C44 CONECT F49 1 C45 CONECT C50 3 C43 C51 C55 CONECT C51 3 C50 C52 F56 CONECT C52 3 C51 C53 F57 CONECT C53 3 C52 C54 N60 CONECT C54 3 C53 C55 F58 CONECT C55 3 C50 C54 F59 CONECT F56 1 C51 CONECT F57 1 C52 CONECT F58 1 C54 CONECT F59 1 C55 CONECT N60 3 C53 C61 1H60 CONECT C61 4 N60 C63 C66 1H61 CONECT C62 4 C63 C69 1H62 2H62 CONECT C63 4 C61 C62 C64 1H63 CONECT C64 4 C63 C65 1H64 2H64 CONECT C65 4 C64 C67 C70 1H65 CONECT C66 4 C61 C67 C68 1H66 CONECT C67 4 C65 C66 1H67 2H67 CONECT C68 4 C66 C69 1H68 2H68 CONECT C69 4 C62 C68 C70 1H69 CONECT C70 4 C65 C69 1H70 2H70 CONECT 1H68 1 C68 CONECT 2H68 1 C68 CONECT 1H62 1 C62 CONECT 2H62 1 C62 CONECT 1H69 1 C69 CONECT 1H70 1 C70 CONECT 2H70 1 C70 CONECT 1H65 1 C65 CONECT 1H67 1 C67 CONECT 2H67 1 C67 CONECT 1H64 1 C64 CONECT 2H64 1 C64 CONECT 1H63 1 C63 CONECT 1H61 1 C61 CONECT 1H66 1 C66 CONECT 1H60 1 N60 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H21 1 C21 CONECT 1H23 1 C23 CONECT 1H24 1 C24 CONECT 1H18 1 C18 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 1 C38 CONECT 1H16 1 C16 CONECT 1H15 1 C15 CONECT 1H3 1 C3 CONECT 1H4 1 C4 CONECT 1H5 1 C5 CONECT 1H6 1 C6 CONECT 1H9 1 C9 CONECT 1H10 1 C10 CONECT 1H11 1 C11 CONECT 1H12 1 C12 CONECT 1H27 1 C27 CONECT 1H28 1 C28 CONECT 1H29 1 C29 CONECT 1H30 1 C30 CONECT 1H33 1 C33 CONECT 1H34 1 C34 CONECT 1H35 1 C35 CONECT 1H36 1 C36 END HET RFA 113 HETNAM RFA DELTA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)- HETNAM 2 RFA C2-ADAMANTANE RUTHENIUM (II) FORMUL RFA C54 H43 N7 F8 RU1 2+ RESIDUE RFB 113 CONECT RU 6 N2 N13 N14 N25 N26 N37 CONECT N2 3RU C3 C7 CONECT C3 3 N2 C4 1H3 CONECT C4 3 C3 C5 1H4 CONECT C5 3 C4 C6 1H5 CONECT C6 3 C5 C7 1H6 CONECT C7 3 N2 C6 C8 CONECT C8 3 C7 C9 N13 CONECT C9 3 C8 C10 1H9 CONECT C10 3 C9 C11 1H10 CONECT C11 3 C10 C12 1H11 CONECT C12 3 C11 N13 1H12 CONECT N13 3RU C8 C12 CONECT N14 3RU C15 C19 CONECT C15 3 N14 C16 1H15 CONECT C16 3 C15 C17 1H16 CONECT C17 3 C16 C18 C38 CONECT C18 3 C17 C19 1H18 CONECT C19 3 N14 C18 C20 CONECT C20 3 C19 C21 N25 CONECT C21 3 C20 C22 1H21 CONECT C22 3 C21 C23 C39 CONECT C23 3 C22 C24 1H23 CONECT C24 3 C23 N25 1H24 CONECT N25 3RU C20 C24 CONECT N26 3RU C27 C31 CONECT C27 3 N26 C28 1H27 CONECT C28 3 C27 C29 1H28 CONECT C29 3 C28 C30 1H29 CONECT C30 3 C29 C31 1H30 CONECT C31 3 N26 C30 C32 CONECT C32 3 C31 C33 N37 CONECT C33 3 C32 C34 1H33 CONECT C34 3 C33 C35 1H34 CONECT C35 3 C34 C36 1H35 CONECT C36 3 C35 N37 1H36 CONECT N37 3RU C32 C36 CONECT C38 4 C17 1H38 2H38 3H38 CONECT C39 4 C22 C40 1H39 2H39 CONECT C40 3 C39 C41 C45 CONECT C41 3 C40 C42 F46 CONECT C42 3 C41 C43 F47 CONECT C43 3 C42 C44 C50 CONECT C44 3 C43 C45 F48 CONECT C45 3 C40 C44 F49 CONECT F46 1 C41 CONECT F47 1 C42 CONECT F48 1 C44 CONECT F49 1 C45 CONECT C50 3 C43 C51 C55 CONECT C51 3 C50 C52 F56 CONECT C52 3 C51 C53 F57 CONECT C53 3 C52 C54 N60 CONECT C54 3 C53 C55 F58 CONECT C55 3 C50 C54 F59 CONECT F56 1 C51 CONECT F57 1 C52 CONECT F58 1 C54 CONECT F59 1 C55 CONECT N60 3 C53 C61 1H60 CONECT C61 4 N60 C63 C66 1H61 CONECT C62 4 C63 C69 1H62 2H62 CONECT C63 4 C61 C62 C64 1H63 CONECT C64 4 C63 C65 1H64 2H64 CONECT C65 4 C64 C67 C70 1H65 CONECT C66 4 C61 C67 C68 1H66 CONECT C67 4 C65 C66 1H67 2H67 CONECT C68 4 C66 C69 1H68 2H68 CONECT C69 4 C62 C68 C70 1H69 CONECT C70 4 C65 C69 1H70 2H70 CONECT 1H68 1 C68 CONECT 2H68 1 C68 CONECT 1H62 1 C62 CONECT 2H62 1 C62 CONECT 1H69 1 C69 CONECT 1H70 1 C70 CONECT 2H70 1 C70 CONECT 1H65 1 C65 CONECT 1H67 1 C67 CONECT 2H67 1 C67 CONECT 1H64 1 C64 CONECT 2H64 1 C64 CONECT 1H63 1 C63 CONECT 1H61 1 C61 CONECT 1H66 1 C66 CONECT 1H60 1 N60 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H21 1 C21 CONECT 1H23 1 C23 CONECT 1H24 1 C24 CONECT 1H18 1 C18 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 1 C38 CONECT 1H16 1 C16 CONECT 1H15 1 C15 CONECT 1H3 1 C3 CONECT 1H4 1 C4 CONECT 1H5 1 C5 CONECT 1H6 1 C6 CONECT 1H9 1 C9 CONECT 1H10 1 C10 CONECT 1H11 1 C11 CONECT 1H12 1 C12 CONECT 1H27 1 C27 CONECT 1H28 1 C28 CONECT 1H29 1 C29 CONECT 1H30 1 C30 CONECT 1H33 1 C33 CONECT 1H34 1 C34 CONECT 1H35 1 C35 CONECT 1H36 1 C36 END HET RFB 113 HETNAM RFB LAMBDA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE) HETNAM 2 RFB -C2-ADAMANTANE RUTHENIUM (II) FORMUL RFB C54 H43 N7 F8 RU1 2+ 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' 1H5' 2H5' 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 1HC2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 1HN6 2HN6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 1HC8 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 1H5R 2H5R 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 1H1R 2H1R 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 1HM1 2HM1 3HM1 CONECT CM2 4 N8M 1HM2 2HM2 3HM2 CONECT C6F 3 C5A C7F HC6F CONECT C7F 3 C8F C6F C7M CONECT C7M 4 C7F 1H7M 2H7M 3H7M CONECT HN3F 1 N3F CONECT HC6F 1 C6F CONECT 1H7M 1 C7M CONECT 2H7M 1 C7M CONECT 3H7M 1 C7M CONECT 1HM1 1 CM1 CONECT 2HM1 1 CM1 CONECT 3HM1 1 CM1 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT HC9F 1 C9F CONECT 1H1R 1 C1R CONECT 2H1R 1 C1R CONECT HC2R 1 C2R CONECT HO2R 1 O2R CONECT HC3R 1 C3R CONECT HO3R 1 O3R CONECT HC4R 1 C4R CONECT HO4R 1 O4R CONECT 1H5R 1 C5R CONECT 2H5R 1 C5R CONECT HOF1 1 OF1 CONECT HOA1 1 OA1 CONECT 1H5' 1 C5' CONECT 2H5' 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 1HC8 1 C8 CONECT 1HC2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 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 1H13 2H13 3H13 CONECT C14 4 C7 1H14 2H14 3H14 CONECT C15 3 C16 N1 O11 CONECT C16 3 C15 C17 C30 CONECT C17 3 C16 C18 CH17 CONECT C18 3 C17 C19 CH18 CONECT C19 3 C18 C20 CH19 CONECT C20 4 C19 C21 C31 CH20 CONECT C21 4 C20 C22 O10 1H21 CONECT C22 4 C21 C23 C32 CH22 CONECT C23 4 C22 C24 O9 CH23 CONECT C24 4 C23 C25 C33 CH24 CONECT C25 4 C24 C26 O7 CH25 CONECT C26 4 C25 C27 C34 CH26 CONECT C27 4 C26 C28 O6 CH27 CONECT C28 3 C27 C29 CH28 CONECT C29 3 C28 O5 CH29 CONECT C30 4 C16 1H30 2H30 3H30 CONECT C31 4 C20 1H31 2H31 3H31 CONECT C32 4 C22 1H32 2H32 3H32 CONECT C33 4 C24 1H33 2H33 3H33 CONECT C34 4 C26 1H34 2H34 3H34 CONECT C35 3 C36 O7 O8 CONECT C36 4 C35 1H36 2H36 3H36 CONECT C37 4 O6 1H37 2H37 3H37 CONECT C38 4 N4 1H38 2H38 3H38 CONECT C39 4 C40 N4 1H39 2H39 CONECT C40 4 C39 N3 1H40 2H40 CONECT C41 4 C42 N3 1H41 2H41 CONECT C42 4 C41 N4 1H42 2H42 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 OH10 CONECT O11 1 C15 CONECT O12 2 C4 OH12 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT HC43 1 C43 CONECT OH12 1 O12 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HN1 1 N1 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT CH29 1 C29 CONECT CH28 1 C28 CONECT CH27 1 C27 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT CH26 1 C26 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT CH25 1 C25 CONECT CH24 1 C24 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT CH23 1 C23 CONECT HO9 1 O9 CONECT CH22 1 C22 CONECT 1H21 1 C21 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT OH10 1 O10 CONECT CH20 1 C20 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT CH19 1 C19 CONECT CH18 1 C18 CONECT CH17 1 C17 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 END HET RFP 117 HETNAM RFP RIFAMPICIN FORMUL RFP C43 H58 N4 O12 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' 1H6' 2H6' 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' C2 CM1 CM2 CONECT CM1 4 C1 1HM1 2HM1 3HM1 CONECT CM2 4 C1 1HM2 2HM2 3HM2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 3 C4 C6 CM3 CONECT CM3 4 C5 1HM3 2HM3 3HM3 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 CM4 CONECT CM4 4 C9 1HM4 2HM4 3HM4 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 CM5 CONECT CM5 4 C13 1HM5 2HM5 3HM5 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 CM6 CONECT CM6 4 C18 1HM6 2HM6 3HM6 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 CM7 CONECT CM7 4 C22 1HM7 2HM7 3HM7 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 CM8 CONECT CM8 4 C26 1HM8 2HM8 3HM8 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 1HM9 2HM9 3HM9 CONECT CM0 4 C30 1HM0 2HM0 3HM0 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 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 'HO6 1 O6' CONECT 1HM1 1 CM1 CONECT 2HM1 1 CM1 CONECT 3HM1 1 CM1 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1HM3 1 CM3 CONECT 2HM3 1 CM3 CONECT 3HM3 1 CM3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1HM4 1 CM4 CONECT 2HM4 1 CM4 CONECT 3HM4 1 CM4 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT 1HM5 1 CM5 CONECT 2HM5 1 CM5 CONECT 3HM5 1 CM5 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT 1HM6 1 CM6 CONECT 2HM6 1 CM6 CONECT 3HM6 1 CM6 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT 1HM7 1 CM7 CONECT 2HM7 1 CM7 CONECT 3HM7 1 CM7 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT 1HM8 1 CM8 CONECT 2HM8 1 CM8 CONECT 3HM8 1 CM8 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT 1HM9 1 CM9 CONECT 2HM9 1 CM9 CONECT 3HM9 1 CM9 CONECT 1HM0 1 CM0 CONECT 2HM0 1 CM0 CONECT 3HM0 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 H2 C3 CONECT C3 3 C2 H3 C4 CONECT C4 3 C3 H4 C5 CONECT C5 3 C4 C38 C6 CONECT C38 4 C5 1H38 2H38 3H38 CONECT C6 4 C5 1H6 2H6 C7 CONECT C7 4 C6 H7 O7 C8 CONECT O7 2 C7 C48 CONECT C48 4 O7 1H48 2H48 3H48 CONECT C8 4 C7 1H8 2H8 C9 CONECT C9 3 C8 C39 C10 CONECT C39 3 C9 H39 C40 CONECT C40 3 C39 O40 O11 CONECT O40 1 C40 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 O11 H11 C12 CONECT O11 2 C40 C11 CONECT C12 4 C11 H12 C41 C13 CONECT C41 4 C12 1H41 2H41 3H41 CONECT C13 4 C12 H13 O13 C14 CONECT O13 2 C13 C49 CONECT C49 4 O13 1H49 2H49 3H49 CONECT C14 4 C13 1H14 2H14 C15 CONECT C15 4 C14 H15 O15 C16 CONECT O15 2 C15 C50 CONECT C50 4 O15 1H50 2H50 3H50 CONECT C16 3 C15 H16 C17 CONECT C17 3 C16 H17 C18 CONECT C18 4 C17 H18 C42 C19 CONECT C42 4 C18 1H42 2H42 3H42 CONECT C19 4 C18 H19 O19 C20 CONECT O19 2 C19 C51 CONECT C51 4 O19 1H51 2H51 3H51 CONECT C20 4 C19 1H20 2H20 C21 CONECT C21 4 C20 H21 O21 C22 CONECT O21 2 C21 C52 CONECT C52 4 O21 1H52 2H52 3H52 CONECT C22 3 C21 H22 C23 CONECT C23 3 C22 H23 C24 CONECT C24 4 C23 C25 H24 C43 CONECT C43 4 C24 1H43 2H43 3H43 CONECT C25 4 O25 C24 C26 H25 CONECT C26 4 C25 C27 H26 C44 CONECT C44 4 C26 1H44 2H44 3H44 CONECT C27 4 C26 C28 H27 O27 CONECT O27 2 C27 C53 CONECT C53 4 O27 1H53 2H53 3H53 CONECT C28 4 C27 C29 H28 C45 CONECT C45 4 C28 1H45 2H45 3H45 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 4 C29 C31 1H30 2H30 CONECT C31 3 C30 C32 O31 CONECT O31 1 C31 CONECT C32 4 C31 C33 H32 C46 CONECT C46 4 C32 1H46 2H46 3H46 CONECT C33 4 C32 C34 H33 O33 CONECT O33 2 C33 C54 CONECT C54 4 O33 1H54 2H54 3H54 CONECT C34 4 C33 C35 1H34 2H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 N36 H36 CONECT N36 3 C36 C37 C47 CONECT C47 4 N36 1H47 2H47 3H47 CONECT C37 3 N36 H37 O37 CONECT O37 1 C37 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT H33 1 C33 CONECT 1H54 1 C54 CONECT 2H54 1 C54 CONECT 3H54 1 C54 CONECT H32 1 C32 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT H28 1 C28 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 1 C45 CONECT H27 1 C27 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 3H53 1 C53 CONECT H26 1 C26 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT H25 1 C25 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 1 C38 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H7 1 C7 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 3H48 1 C48 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H39 1 C39 CONECT H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H12 1 C12 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 CONECT H13 1 C13 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 3H49 1 C49 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H15 1 C15 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT 3H50 1 C50 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 CONECT H19 1 C19 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 3H51 1 C51 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H21 1 C21 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT 3H52 1 C52 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 3H43 1 C43 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 3H46 1 C46 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 3H47 1 C47 END HET RGA 155 HETSYN RGA N-((E)-4,10-DIMETHOXY-5,9-DIMETHYL-6-OXO-11-((5Z,7Z, HETSYN 2 RGA 13Z,19Z)-3,15,17,21,23-PENTAMETHOXY-5,12,18,24- HETSYN 3 RGA TETRAMETHYL-9,27-DIOXO-10,26-DIOXABICYCLO[23.3.1] HETSYN 4 RGA NONACOSA-1(28),5,7,13,19-PENTAEN-11-YL)DODEC-1-ENYL)-N HETSYN 5 RGA -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 H2 C3 CONECT C3 3 C2 H3 C4 CONECT C4 3 C3 H4 C5 CONECT C5 3 C4 C38 C6 CONECT C38 4 C5 1H38 2H38 3H38 CONECT C6 4 C5 1H6 2H6 C7 CONECT C7 4 C6 H7 O7 C8 CONECT O7 2 C7 C48 CONECT C48 4 O7 1H48 2H48 3H48 CONECT C8 4 C7 1H8 2H8 C9 CONECT C9 3 C8 C39 C10 CONECT C39 3 C9 H39 C40 CONECT C40 3 C39 O40 O11 CONECT O40 1 C40 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 O11 H11 C12 CONECT O11 2 C40 C11 CONECT C12 4 C11 H12 C41 C13 CONECT C41 4 C12 1H41 2H41 3H41 CONECT C13 4 C12 H13 O13 C14 CONECT O13 2 C13 C49 CONECT C49 4 O13 1H49 2H49 3H49 CONECT C14 4 C13 1H14 2H14 C15 CONECT C15 4 C14 H15 O15 C16 CONECT O15 2 C15 C50 CONECT C50 4 O15 1H50 2H50 3H50 CONECT C16 3 C15 H16 C17 CONECT C17 3 C16 H17 C18 CONECT C18 4 C17 H18 C42 C19 CONECT C42 4 C18 1H42 2H42 3H42 CONECT C19 4 C18 H19 O19 C20 CONECT O19 2 C19 C51 CONECT C51 4 O19 1H51 2H51 3H51 CONECT C20 4 C19 1H20 2H20 C21 CONECT C21 4 C20 H21 O21 C22 CONECT O21 2 C21 C52 CONECT C52 4 O21 1H52 2H52 3H52 CONECT C22 3 C21 H22 C23 CONECT C23 3 C22 H23 C24 CONECT C24 4 C23 C25 H24 C43 CONECT C43 4 C24 1H43 2H43 3H43 CONECT C25 4 O25 C24 C26 H25 CONECT C26 4 C25 C27 H26 C44 CONECT C44 4 C26 1H44 2H44 3H44 CONECT C27 4 C26 C28 H27 O27 CONECT O27 2 C27 C53 CONECT C53 4 O27 1H53 2H53 3H53 CONECT C28 4 C27 C29 H28 C45 CONECT C45 4 C28 1H45 2H45 3H45 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 4 C29 C31 1H30 2H30 CONECT C31 3 C30 C32 O31 CONECT O31 1 C31 CONECT C32 4 C31 C33 H32 C46 CONECT C46 4 C32 1H46 2H46 3H46 CONECT C33 4 C32 C34 H33 O33 CONECT O33 2 C33 C54 CONECT C54 4 O33 1H54 2H54 3H54 CONECT C34 4 C33 C35 1H34 2H34 CONECT C35 4 C34 C36 1H35 2H35 CONECT O2 2 HO2 C36 CONECT C36 3 C35 O2 O3 CONECT O3 1 C36 CONECT HO2 1 O2 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT H33 1 C33 CONECT 1H54 1 C54 CONECT 2H54 1 C54 CONECT 3H54 1 C54 CONECT H32 1 C32 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT H28 1 C28 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 1 C45 CONECT H27 1 C27 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 3H53 1 C53 CONECT H26 1 C26 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT H25 1 C25 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 1 C38 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H7 1 C7 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 3H48 1 C48 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H39 1 C39 CONECT H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H12 1 C12 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 CONECT H13 1 C13 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 3H49 1 C49 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H15 1 C15 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT 3H50 1 C50 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 CONECT H19 1 C19 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 3H51 1 C51 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H21 1 C21 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT 3H52 1 C52 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 3H43 1 C43 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 3H46 1 C46 END HET RGC 150 HETSYN RGC (4R,5R,9S,10S,11S)-4,10-DIMETHOXY-5,9-DIMETHYL-6-OXO- HETSYN 2 RGC 11-((3R,5Z,7Z,11S,12S,13Z,15R,17S,18S,19Z,21S,23S,24R, HETSYN 3 RGC 25R)-3,15,17,21,23-PENTAMETHOXY-5,12,18,24-TETRAMETHYL HETSYN 4 RGC -9,27-DIOXO-10,26-DIOXABICYCLO[23.3.1]NONACOSA-1(28), HETSYN 5 RGC 5,7,13,19-PENTAEN-11-YL)DODECANOIC ACID HETNAM RGC REIDISPONGIOLIDE C FORMUL RGC C52 H84 O14 RESIDUE RGI 10 CONECT C1 4 N 1H1C 2HA 3HB CONECT C 3 O N OXT CONECT O 1 C CONECT N 3 C1 C HA CONECT OXT 2 C HXT CONECT 1H1C 1 C1 CONECT 2HA 1 C1 CONECT 3HB 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 RGS 72 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 1HOB CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 1HN2 2HN2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 N4 1H4 2H4 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 1H6 2H6 CONECT C7 3 C6 O7A O7B CONECT O7A 1 C7 CONECT O7B 2 C7 7HOB CONECT CB 4 CA SG 1HB 2HB CONECT SG 2 CB SG* CONECT SG* 2 SG CB* CONECT CB* 4 SG* CA* 1HB* 2HB* CONECT CA* 4 CB* C* N* HA* CONECT N* 3 CA* C5* HN* CONECT C5* 3 N* O5* C6* CONECT O5* 1 C5* CONECT C6* 4 C5* C7* 1H6* 2H6* CONECT C7* 3 C6* *O7A *O7B CONECT *O7A 1 C7* CONECT *O7B 2 C7* *HO7 CONECT C* 3 CA* N4* O* CONECT O* 1 C* CONECT N4* 3 C* C4* *HN4 CONECT C4* 4 N4* C3* 1H4* 2H4* CONECT C3* 4 C4* C2* 1H3* 2H3* CONECT C2* 4 C3* C1* N2* H2* CONECT N2* 3 C2* 1H2* 2H2* CONECT C1* 3 C2* *O1A *O1B CONECT *O1A 1 C1* CONECT *O1B 2 C1* *HO1 CONECT 1HOB 1 O1B CONECT H2 1 C2 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT HN4 1 N4 CONECT HA 1 CA CONECT HN 1 N CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 7HOB 1 O7B CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HB* 1 CB* CONECT 2HB* 1 CB* CONECT HA* 1 CA* CONECT HN* 1 N* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT *HO7 1*O7B CONECT *HN4 1 N4* CONECT 1H4* 1 C4* CONECT 2H4* 1 C4* CONECT 1H3* 1 C3* CONECT 2H3* 1 C3* CONECT H2* 1 C2* CONECT 1H2* 1 N2* CONECT 2H2* 1 N2* CONECT *HO1 1*O1B 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 1HC7 2HC7 CONECT C8 4 N1 C7 1HC8 2HC8 CONECT C9 4 N2 C10 1HC9 2HC9 CONECT C10 4 N2 C9 1H10 2H10 CONECT C11 4 C3 O3 1H11 2H11 CONECT O3 2 C11 3HO CONECT C12 4 C6 1H12 2H12 3H12 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 3HO 1 O3 END HET RH1 31 HETNAM RH1 2,5-DIAZIRIDIN-1-YL-3-(HYDROXYMETHYL)-6- HETNAM 2 RH1 METHYLCYCLOHEXA-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 1H6 2H6 3H6 CONECT P 4 O1 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT 2HOP 1 O2P CONECT 3HOP 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 1HC1 CONECT O1 2 C1 1HO1 CONECT C2 4 C1 O2 C3 1HC2 CONECT O2 2 C2 1HO2 CONECT C3 4 C2 O3 C4 1HC3 CONECT O3 2 C3 1HO3 CONECT C4 4 C3 O4 CE 1HC4 CONECT O4 2 C1 C4 CONECT CE 4 C4 SD 1HCE 2HCE CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C 1HCA CONECT CB 4 CA CG 1HCB 2HCB CONECT CG 4 CB SD 1HCG 2HCG CONECT SD 2 CE CG CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C 1HOX CONECT 1HOX 1 OXT CONECT 1HCA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT 1HCG 1 CG CONECT 2HCG 1 CG CONECT 1HCE 1 CE CONECT 2HCE 1 CE CONECT 1HC4 1 C4 CONECT 1HC3 1 C3 CONECT 1HO3 1 O3 CONECT 1HC2 1 C2 CONECT 1HO2 1 O2 CONECT 1HC1 1 C1 CONECT 1HO1 1 O1 END HET RHC 34 HETNAM RHC 5-(3-AMINO-4,4-DIHYROXY-BUTYLSULFANYLMETHYL)- HETNAM 2 RHC TETRAHYDRO-FURAN-2,3,4-TRIOL FORMUL RHC C9 H17 N1 O6 S1 RESIDUE RHD 25 CONECT RH 6 N1 N2 N3 N4 N5 N6 CONECT N1 4RH 1HN1 2HN1 3HN1 CONECT N2 4RH 1HN2 2HN2 3HN2 CONECT N3 4RH 1HN3 2HN3 3HN3 CONECT N4 4RH 1HN4 2HN4 3HN4 CONECT N5 4RH 1HN5 2HN5 3HN5 CONECT N6 4RH 1HN6 2HN6 3HN6 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 3HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 3HN2 1 N2 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT 3HN3 1 N3 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT 3HN4 1 N4 CONECT 1HN5 1 N5 CONECT 2HN5 1 N5 CONECT 3HN5 1 N5 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT 3HN6 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 1H2 2H2 3H2 CONECT C11 4 C10 1H11 2H11 3H11 CONECT C10 4 N12 C11 C9 H10 CONECT C3 4 N1 C2 C4 H3 CONECT C9 4 C10 N8 1H9 2H9 CONECT C4 4 C3 N5 1H4 2H4 CONECT N5 3 C4 C6 HN5 CONECT C6 4 N5 C7 1H6 2H6 CONECT C7 4 C6 N8 1H7 2H7 CONECT N13 2RH C24 CONECT RH 5 N1 N12 N13 N8 N14 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 2RH C25 CONECT HN1 1 N1 CONECT H12 1 N12 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H10 1 C10 CONECT H3 1 C3 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT HN5 1 N5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 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 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- HETNAM 2 RHM PHENANTHRENEQUINONE DIIMINE FORMUL RHM C22 H27 N6 RH1 2+ RESIDUE RHO 60 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 1HC6 2HC6 3HC6 CONECT C7 4 N 1HC7 2HC7 3HC7 CONECT OH1 2 C2 C9 CONECT C8 3 C3 C14 C17 CONECT C9 3 OH1 C10 C14 CONECT C10 3 C9 C11 CH10 CONECT C11 3 C10 C12 N1 CONECT C12 3 C11 C13 CH12 CONECT C13 3 C12 C14 CH13 CONECT C14 3 C8 C9 C13 CONECT N1 3 C11 C15 C16 CONECT C15 4 N1 1H15 2H15 3H15 CONECT C16 4 N1 1H16 2H16 3H16 CONECT C17 3 C8 C18 C22 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 CH19 CONECT C20 3 C19 C21 N2 CONECT C21 3 C20 C22 CH21 CONECT C22 3 C17 C21 CH22 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 CH25 CONECT C26 3 C25 C27 CH26 CONECT C27 3 N2 C26 OH5 CONECT OH5 1 C27 CONECT HC1 1 C1 CONECT HO3 1 OH3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT CH13 1 C13 CONECT CH12 1 C12 CONECT CH10 1 C10 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 3HC6 1 C6 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 3HC7 1 C7 CONECT CH22 1 C22 CONECT CH21 1 C21 CONECT CH19 1 C19 CONECT CH25 1 C25 CONECT CH26 1 C26 END HET RHO 60 HETSYN RHO TMR HETNAM RHO TETRAMETHYLRHODAMINE-5-MALEIMIDE FORMUL RHO C28 H24 N3 O5 RESIDUE RHP 27 CONECT C13 2 C12 H13 CONECT C12 2 C13 C11 CONECT C11 4 C12 N10 1H11 2H11 CONECT N10 3 C11 C9 H10 CONECT C9 4 N10 C8 H9 C1 CONECT C1 4 C9 1H1 2H1 C2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 3 C2 C4 C8 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 HO6 1 O6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 N10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H13 1 C13 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 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 1H3 CONECT C4 3 C3 C5 C21 CONECT C5 3 C4 C6 N2 CONECT C6 3 C1 C5 1H6 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 1H10 CONECT C11 3 C10 C12 N1 CONECT C12 3 C11 C13 C20 CONECT C13 3 C8 C12 1H13 CONECT N1 3 C11 C22 1HN1 CONECT C14 3 C9 C15 C19 CONECT C15 3 C14 C16 1H15 CONECT C16 3 C15 C17 1H16 CONECT C17 3 C16 C18 1H17 CONECT C18 3 C17 C19 1H18 CONECT C19 3 C14 C18 C26 CONECT C20 4 C12 1H20 2H20 3H20 CONECT C21 4 C4 1H21 2H21 3H21 CONECT C22 4 N1 C23 1H22 2H22 CONECT C23 4 C22 1H23 2H23 3H23 CONECT N2 3 C5 C24 1HN2 CONECT C24 4 N2 C25 1H24 2H24 CONECT C25 4 C24 1H25 2H25 3H25 CONECT C26 3 C19 O27 O2 CONECT O27 1 C26 CONECT O2 2 C26 C28 CONECT C28 4 O2 C29 1H28 2H28 CONECT C29 4 C28 1H29 2H29 3H29 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1HN2 1 N2 CONECT 1H6 1 C6 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H3 1 C3 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H18 1 C18 CONECT 1H17 1 C17 CONECT 1H16 1 C16 CONECT 1H15 1 C15 CONECT 1H13 1 C13 CONECT 1H10 1 C10 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1HN1 1 N1 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 END HET RHQ 64 HETNAM RHQ RHODAMINE 6G FORMUL RHQ C28 H31 N2 O3 1+ RESIDUE RHS 43 CONECT N' 3 C' 1HN' 2HN' 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 1HT2 2HT2 3HT2 CONECT CT3 4 CT1 1HT3 2HT3 3HT3 CONECT CT4 4 CT1 1HT4 2HT4 3HT4 CONECT C1' 4 C2' C 1H1' 2H1' 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 1H4 2H4 CONECT C5 4 C4 1H5 2H5 3H5 CONECT C2 4 C3 C1 1H2 2H2 CONECT C1 4 C2 1H1 2H1 3H1 CONECT 1HN' 1 N' CONECT 2HN' 1 N' CONECT H2' 1 C2' CONECT 1HT2 1 CT2 CONECT 2HT2 1 CT2 CONECT 3HT2 1 CT2 CONECT 1HT3 1 CT3 CONECT 2HT3 1 CT3 CONECT 3HT3 1 CT3 CONECT 1HT4 1 CT4 CONECT 2HT4 1 CT4 CONECT 3HT4 1 CT4 CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT HN 1 N CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 END HET RHS 43 HETNAM RHS 3-(CARBOXYAMIDE(2-CARBOXYAMIDE-2-TERTBUTYLETHYL))PENTAN FORMUL RHS C13 H26 N2 O2 RESIDUE RIA 59 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* C1' 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 1HN6 2HN6 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 O2* C2' O1' H1' CONECT O1' 2 C1' C4' CONECT C2' 4 C1' C3' O2' H2' CONECT O2' 2 C2' 'HO2 CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' 'HO3 CONECT C4' 4 O1' C3' C5' H4' 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' 2HO' CONECT O3P' 2 P' 3HO' CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 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 1HN6 1 N6 CONECT 2HN6 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 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 2HO' 1O2P' CONECT 3HO' 1O3P' 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* 1H5* 2H5* 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 1H5* 1 C5* CONECT 2H5* 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 1H2 CONECT C7A 3 N1 C3A C7 CONECT C3A 3 N3 C7A C4 CONECT C4 3 C3A C5 1H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 C9 CONECT C7 3 C7A C6 1H7 CONECT C8 4 C5 1H8 2H8 3H8 CONECT C9 4 C6 1H9 2H9 3H9 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 1HC5 2HC5 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 1H1Q CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT 1HC5 1 C5Q CONECT 2HC5 1 C5Q CONECT HC4Q 1 C4Q CONECT HC3Q 1 C3Q CONECT HC2Q 1 C2Q CONECT HO3Q 1 O3Q CONECT HO2Q 1 O2Q CONECT 1H1Q 1 C1Q CONECT 1H2 1 C2 CONECT 1H4 1 C4 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H7 1 C7 END HET RIC 43 HETNAM RIC PHOSPHORIC ACID MONO-[5-(5,6-DIMETHYL-BENZOIMIDAZOL-1- HETNAM 2 RIC YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2YLMETHYL] ESTER FORMUL RIC C14 H19 N2 O7 P1 RESIDUE RIF 131 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 1HC5 2HC5 3HC5 CONECT C6 4 C41 1HC6 2HC6 3HC6 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 1H24 2H24 3H24 CONECT C26 4 C27 N2 1H26 2H26 CONECT C27 4 C26 O18 1H27 2H27 CONECT C28 4 C29 O18 1H28 2H28 CONECT C29 4 C28 N2 1H29 2H29 CONECT C31 4 C13 1H31 2H31 3H31 CONECT C32 4 C15 1H32 2H32 3H32 CONECT C33 4 C17 1H33 2H33 3H33 CONECT C34 4 C19 1H34 2H34 3H34 CONECT C35 3 C36 O7 O8 CONECT C36 4 C35 O19 1H36 2H36 CONECT C37 4 O6 1H37 2H37 3H37 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 OH10 CONECT O16 1 C7 CONECT O17 2 C38 OH17 CONECT O18 2 C27 C28 CONECT C44 3 C45 O19 O20 CONECT C45 4 C44 C54 1H45 2H45 CONECT O19 2 C36 C44 CONECT O20 1 C44 CONECT N6 3 C50 C51 C52 CONECT C50 4 N6 1H50 2H50 3H50 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 3 C53 C54 H55 CONECT HC2 1 C2 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 3HC5 1 C5 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT H19 1 C19 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT H18 1 C18 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT H55 1 C55 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H51 1 C51 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT 3H50 1 C50 CONECT H17 1 C17 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT H16 1 C16 CONECT H15 1 C15 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT H13 1 C13 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT H11 1 C11 CONECT H10 1 C10 CONECT HC9 1 C9 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT HN4 1 N4 CONECT OH10 1 O10 CONECT HO9 1 O9 CONECT HO1 1 O1 CONECT OH17 1 O17 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT HO2 1 O2 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 3HC6 1 C6 CONECT H43 1 C43 CONECT H14 1 C14 END HET RIF 131 HETNAM RIF RIFAMYCIN CGP 4832 FORMUL RIF C49 H64 N3 O15 RESIDUE RIG 88 CONECT C1B 4 C0B 1H1B 2H1B 3H1B 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 1HDC 2HDC CONECT CG 4 CD CB 1HGC 2HGC CONECT CB 4 CG CA 1HBC 2HBC 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 1HAR 2HAR CONECT CAQ 4 CAR CAP 1HAQ 2HAQ CONECT CAP 4 CAQ CAM 1HAP 2HAP 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 1HAW 2HAW 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 1HBD 2HBD 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 1HBQ 2HBQ CONECT CBR 4 CBQ CBN 1HBR 2HBR CONECT CBN 4 CBR CBJ 1HBN 2HBN CONECT CBJ 3 CBN OBL OBK CONECT OBL 2 CBJ HBL CONECT OBK 1 CBJ CONECT 1H1B 1 C1B CONECT 2H1B 1 C1B CONECT 3H1B 1 C1B CONECT HH2 1 NH2 CONECT HE 1 NE CONECT 1HDC 1 CD CONECT 2HDC 1 CD CONECT 1HGC 1 CG CONECT 2HGC 1 CG CONECT 1HBC 1 CB CONECT 2HBC 1 CB CONECT HA 1 CA CONECT H 1 N CONECT HBP 1 CBP CONECT 1HAR 1 CAR CONECT 2HAR 1 CAR CONECT HAM 1 CAM CONECT 1HAQ 1 CAQ CONECT 2HAQ 1 CAQ CONECT 1HAP 1 CAP CONECT 2HAP 1 CAP CONECT HAS 1 NAS CONECT HAT 1 CAT CONECT 1HAW 1 CAW CONECT 2HAW 1 CAW CONECT HBA 1 CBA CONECT 1HBD 1 CBD CONECT 2HBD 1 CBD CONECT HBG 1 CBG CONECT HBI 1 NBI CONECT HBH 1 CBH CONECT HBS 1 NBS CONECT 1HBQ 1 CBQ CONECT 2HBQ 1 CBQ CONECT 1HBR 1 CBR CONECT 2HBR 1 CBR CONECT 1HBN 1 CBN CONECT 2HBN 1 CBN CONECT HBL 1 OBL CONECT HNH1 1 NH1 END HET RIG 88 HETNAM RIG ARGADIN FORMUL RIG C29 H40 N10 O9 RESIDUE RIL 41 CONECT C1 3 C2 1H1 2H1 CONECT C2 3 C1 C5 H2 CONECT C5 4 C2 C7 1H5 2H5 CONECT C7 4 C5 C10 1H7 2H7 CONECT C10 4 C7 C13 1H10 2H10 CONECT C13 4 C10 P16 1H13 2H13 CONECT P16 4 C13 O1 O20 O21 CONECT O20 1 P16 CONECT O21 2 P16 C23 CONECT C23 4 O21 1H23 2H23 C24 CONECT C24 4 C23 H24 O28 C27 CONECT C27 4 C24 O31 1H27 2H27 CONECT O28 2 C24 C30 CONECT C30 4 O28 O31 C34 C38 CONECT O31 2 C27 C30 CONECT C34 4 C30 1H34 2H34 3H34 CONECT C38 4 C30 1H38 2H38 3H38 CONECT O1 2 P16 HO1 CONECT HO1 1 O1 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H24 1 C24 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 1 C38 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 END HET RIL 41 HETSYN RIL O-[(R)-1,2,-O-ISOPROPYLIDENE-SN-GLYCEROL]6-HEXENYL HETSYN 2 RIL PHOSPHONATE, O-[(R)-IPG] 6-HEXENYL PHOSPHONATE HETNAM RIL [(4R)-2,2-DIMETHYL-1,3-DIOXOLAN-4-YL]METHYL HYDROGEN HETNAM 2 RIL HEX-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 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG CE 1HD 2HD CONECT CE 4 CD CZ 1HE 2HE CONECT CZ 4 CE C5 1HZ 2HZ CONECT C5 4 CZ C4 1H5 2H5 CONECT C4 4 C5 C3 1H4 2H4 CONECT C3 4 C4 C2 1H3 2H3 CONECT C2 4 C3 C1 1H2 2H2 CONECT C1 4 C2 N1 1H1 2H1 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 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 1HZ 1 CZ CONECT 2HZ 1 CZ CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 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 H1 C1 CONECT C1 4 O1 H2 H3 C2 CONECT C2 4 C1 H4 O2 C17 CONECT O2 2 C2 C3 CONECT C3 4 O2 H5 O3 C16 CONECT O3 2 C3 C4 CONECT C4 4 O3 H6 C5 C9 CONECT C5 4 C4 H7 O4 C6 CONECT O4 2 C5 H8 CONECT C6 4 C5 H9 N1 C7 CONECT N1 3 C6 H10 H11 CONECT C7 4 C6 H12 H13 C8 CONECT C8 4 C7 H14 N2 C9 CONECT N2 3 C8 H15 H16 CONECT C9 4 C4 C8 H17 O5 CONECT O5 2 C9 C10 CONECT C10 4 O5 H18 O6 C15 CONECT O6 2 C10 C11 CONECT C11 4 O6 H19 C12 C13 CONECT C12 4 C11 H20 H21 N3 CONECT N3 3 C12 H22 H23 CONECT C13 4 C11 H24 O7 C14 CONECT O7 2 C13 H25 CONECT C14 4 C13 H26 O8 C15 CONECT O8 2 C14 H27 CONECT C15 4 C10 C14 H28 N4 CONECT N4 3 C15 H29 H30 CONECT C16 4 C3 H31 O9 C17 CONECT O9 2 C16 H32 CONECT C17 4 C2 C16 H33 O10 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- HETSYN 2 RIO 5-HYDROXYMETHYL-TETRAHYDRO-FURAN-2-YLOXY)-3-HYDROXY- HETSYN 3 RIO CYCLOHEXYLOXY]-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 1H5 2H5 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 1H5 1 C5 CONECT 2H5 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 27 CONECT O12 2 P9 H12 CONECT P9 4 O12 O11 O10 C8 CONECT O11 1 P9 CONECT O10 1 P9 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 1HC7 2HC7 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 HC3 1 C3 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC1 1 C1 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT H12 1 O12 CONECT H16 1 O16 CONECT H15 1 O15 CONECT H13 1 O13 END HET RIS 27 HETNAM RIS 1-HYDROXY-2-(3-PYRIDINYL)ETHYLIDENE BIS-PHOSPHONIC ACID FORMUL RIS C7 H10 N1 O7 P2 RESIDUE RIT 98 CONECT C1 3 C2 N5 H1 CONECT C2 3 C1 C6 S3 CONECT S3 2 C2 C4 CONECT C4 3 S3 N5 H4 CONECT N5 2 C1 C4 CONECT C6 4 C2 O7 1H6 2H6 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 1H14 2H14 CONECT C15 4 C14 N58 C44 H15 CONECT C18 3 N58 C19 O61 CONECT C19 4 C18 C62 N20 H19 CONECT N20 3 C19 C21 H20 CONECT C21 3 N20 N74 O76 CONECT O24 1 C10 CONECT C26 4 C12 C28 1H26 2H26 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 1H44 2H44 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 1H64 2H64 3H64 CONECT C68 4 C62 1H68 2H68 3H68 CONECT N74 3 C21 C75 C95 CONECT C75 4 N74 C77 1H75 2H75 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 1H86 2H86 3H86 CONECT C90 4 C85 1H90 2H90 3H90 CONECT C95 4 N74 1H95 2H95 3H95 CONECT H1 1 C1 CONECT H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H20 1 N20 CONECT 1H26 1 C26 CONECT 2H26 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 1H44 1 C44 CONECT 2H44 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 1H64 1 C64 CONECT 2H64 1 C64 CONECT 3H64 1 C64 CONECT 1H68 1 C68 CONECT 2H68 1 C68 CONECT 3H68 1 C68 CONECT 1H75 1 C75 CONECT 2H75 1 C75 CONECT H80 1 C80 CONECT H85 1 C85 CONECT 1H86 1 C86 CONECT 2H86 1 C86 CONECT 3H86 1 C86 CONECT 1H90 1 C90 CONECT 2H90 1 C90 CONECT 3H90 1 C90 CONECT 1H95 1 C95 CONECT 2H95 1 C95 CONECT 3H95 1 C95 END HET RIT 98 HETSYN RIT A-84538 HETNAM RIT RITONAVIR FORMUL RIT C37 H48 N6 O5 S2 RESIDUE RL2 54 CONECT C1 3 O7 O6 C2 CONECT O7 1 C1 CONECT O6 2 C1 HO6 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 O8 C4 1H3 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 1H10 CONECT C12 4 C10 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 1H15 CONECT C16 3 C15 C17 1H16 CONECT C17 3 C16 C18 1H17 CONECT C18 3 C17 C19 1H18 CONECT C19 3 C14 C18 1H19 CONECT C11 3 C10 N20 O26 CONECT N20 3 C11 C21 H20 CONECT C21 4 N20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C25 C24 1H23 CONECT C25 4 C23 1H25 2H25 3H25 CONECT C24 4 C23 1H24 2H24 3H24 CONECT O26 1 C11 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H20 1 N20 CONECT 1H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H15 1 C15 CONECT 1H16 1 C16 CONECT 1H17 1 C17 CONECT 1H18 1 C18 CONECT 1H19 1 C19 CONECT HN5 1 N5 CONECT HO8 1 O8 CONECT 1H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HO6 1 O6 END HET RL2 54 HETSYN RL2 WRR-112 HETNAM RL2 N-[3-CARBOXY-2-HYDROXY-PROPIONYL]-L-HOMOPHENYLALANYL- HETNAM 2 RL2 AMINO-2-METHYLBUTANE FORMUL RL2 C19 H28 N2 O5 RESIDUE RLP 45 CONECT O19 2 C18 OH19 CONECT C18 3 O19 O18 C17 CONECT O18 1 C18 CONECT C17 4 C18 C16 1H17 2H17 CONECT C16 4 C17 C7 1H16 2H16 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 1H11 2H11 CONECT C12 4 C11 O12 C13 1H12 CONECT O12 2 C12 OH12 CONECT C13 4 C12 O13 C14 1H13 CONECT O13 2 C13 OH13 CONECT C14 4 C13 O14 C15 1H14 CONECT O14 2 C14 OH14 CONECT C15 4 C14 O15 1H15 2H15 CONECT O15 2 C15 OH15 CONECT HN3 1 N3 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT OH19 1 O19 CONECT HO8 1 O8 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT OH12 1 O12 CONECT 1H13 1 C13 CONECT OH13 1 O13 CONECT 1H14 1 C14 CONECT OH14 1 O14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT OH15 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 1H10 2H10 3H10 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 1H2C 2H2C CONECT C1 4 C9 C2 1H1C 2H1C CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT H10 1 N10 CONECT H9 1 C9 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 END HET RM1 24 HETNAM RM1 N-METHYL-1(R)-AMINOINDAN FORMUL RM1 C10 H13 N1 RESIDUE RM2 27 CONECT C13 3 C12 1H13 2H13 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 1H1C 2H1C CONECT C2 4 C1 C3 1H2C 2H2C 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 1H13 1 C13 CONECT 2H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H9 1 C9 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 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 H13 C12 CONECT C12 2 C13 C11 CONECT C11 4 C12 1H11 2H11 N10 CONECT N10 3 C11 C10 C9 CONECT C10 4 N10 1H10 2H10 3H10 CONECT C9 4 N10 H9 C8 C1 CONECT C1 4 C9 C2 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 3 C2 C4 C8 CONECT C8 3 C9 C3 C7 CONECT C7 3 C8 H7 C6 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 H6 CONECT H13 1 C13 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 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- HETNAM 2 RMA YNYLAMINE FORMUL RMA C13 H15 N1 RESIDUE RMB 40 CONECT N3 2 C2 C3A CONECT N1 3 C2 C7A C1* CONECT C2 3 N3 N1 1H2 CONECT C7A 3 N1 C3A C7 CONECT C3A 3 N3 C7A C4 CONECT C4 3 C3A C5 1H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 1H6 CONECT C7 3 C7A C6 1H7 CONECT C8 4 C5 1H8 2H8 3H8 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 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 1H2 1 C2 CONECT 1H4 1 C4 CONECT 1H6 1 C6 CONECT 1H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 END HET RMB 40 HETSYN RMB MONO-[3,4-DIHYDROXY-5-(5-METHYL-BENZOIMIDAZOL-1-YL)- HETSYN 2 RMB TETRAHYDOR-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 HAP CAQ CONECT CAQ 4 OAP 1HAQ 2HAQ CAR CONECT CAR 4 CAQ HAR NAS CAK CONECT CAK 4 CAR 1HAK 2HAK CAI CONECT CAI 4 CAK 1HAI 2HAI 3HAI CONECT NAS 3 CAR HAS CAT CONECT CAT 3 NAS NAU NAL CONECT NAU 2 CAT CAV CONECT CAV 3 NAU NAW CAN CONECT NAW 3 CAV CAX CAZ CONECT CAZ 4 NAW HAZ CAY CBA CONECT CAY 4 CAZ 1HAY 2HAY 3HAY CONECT CBA 4 CAZ 1HBA 2HBA 3HBA CONECT CAX 3 NAW HAX NAO 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 CBB CAD CONECT CAD 4 NAJ 1HAD 2HAD CAB 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 1HBB 2HBB 3HBB CONECT HAP 1 OAP CONECT 1HAQ 1 CAQ CONECT 2HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 NAS CONECT HAX 1 CAX CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 3HBB 1 CBB CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT HAC 1 CAC CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAZ 1 CAZ CONECT 1HAY 1 CAY CONECT 2HAY 1 CAY CONECT 3HAY 1 CAY CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT 3HBA 1 CBA CONECT 1HAK 1 CAK CONECT 2HAK 1 CAK CONECT 1HAI 1 CAI CONECT 2HAI 1 CAI CONECT 3HAI 1 CAI END HET RMC 55 HETSYN RMC N6-METHYL-(R)-ROSCOVITINE, R-2-[6-(BENZYL-METHYL- HETSYN 2 RMC AMINO)-9-ISOPROPYL-9H-PURIN-2-YLAMINO]-BUTAN-1-OL HETNAM RMC (2R)-2-({6-[BENZYL(METHYL)AMINO]-9-ISOPROPYL-9H-PURIN- HETNAM 2 RMC 2-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 O1P O5* O3P CONECT CMP 4 P 1HMP 2HMP 3HMP CONECT O1P 1 P CONECT O5* 2 P C5* CONECT C5* 4 O5* 1H5* 2H5* C4* CONECT C4* 4 C5* H4* O4* C3* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* H1* N9 C2* CONECT N9 3 C1* C8 C4 CONECT C8 3 N9 H8 N7 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 1H6 2H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 H2 N3 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C3* 4 C4* H3* C2* O3* CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT O3* 2 C3* H3T CONECT O3P 2 P 3HOP CONECT 1HMP 1 CMP CONECT 2HMP 1 CMP CONECT 3HMP 1 CMP CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT 1H6 1 N6 CONECT 2H6 1 N6 CONECT H2 1 C2 CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3T 1 O3* CONECT 3HOP 1 O3P 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 C16 O CONECT O 2 C2 C3 CONECT C3 3 C O C4 CONECT C4 4 C3 1H4 2H4 3H4 CONECT C5 3 C15 C16 S 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 C12 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C13 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 4 C10 1H13 2H13 3H13 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 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 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 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 END HET RNA 38 HETSYN RNA (Z)-4-METHYL-N-(5-((5-METHYLFURAN-2-YL)METHYLENE)-4- HETSYN 2 RNA OXO-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 31 CONECT O 1 C CONECT C 2 O CA CONECT CA 4 C CH 1HA 2HA CONECT CH 4 CA CG N2 HH CONECT CG 4 CH CF 1HG 2HG CONECT CF 4 CG CE 1HF 2HF CONECT CE 4 CF N1 1HE 2HE CONECT N1 3 CE C1 N2 CONECT C1 3 N1 CD O1 CONECT O1 1 C1 CONECT CD 4 C1 CC 1HD 2HD CONECT CC 4 CD CB 1HC 2HC CONECT CB 4 CC C2 1HB 2HB CONECT C2 3 CB O2 N2 CONECT O2 1 C2 CONECT N2 3 CH N1 C2 CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT HH 1 CH CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HF 1 CF CONECT 2HF 1 CF CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HC 1 CC CONECT 2HC 1 CC CONECT 1HB 1 CB CONECT 2HB 1 CB END HET RNG 31 HETSYN RNG FUSED RING FRAGMENT OF INHIBITOR HETNAM RNG (6,10-DIOXO-OCTAHYDRO-PYRIDAZINO[1,2-A][1,2]DIAZEPIN- HETNAM 2 RNG 1-YL)-ACETALDEHYDE FRAGMENT FORMUL RNG C11 H15 N2 O3 RESIDUE RNO 19 CONECT C1 3 N1 C6 C2 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 1H8 2H8 CONECT N1 3 C1 O1 O2 CONECT O1 1 N1 CONECT O2 1 N1 CONECT O3 2 C7 C8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 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 1H11 2H11 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 1H15 2H15 3H15 CONECT C16 4 C14 1H16 2H16 3H16 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 1H11 1 C11 CONECT 2H11 1 C11 CONECT H12 1 C12 CONECT HA 1 O2 CONECT H13 1 C13 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 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 1H6 2H6 3H6 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 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 1H6 2H6 3H6 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 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 C4 C3 C2 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 1H7 2H7 CONECT N8 2 C3 C10 CONECT C9 3 C4 C12 O14 CONECT C10 3 C5 N8 H10 CONECT C11 4 C5 N15 1H11 2H11 CONECT C12 3 C6 C9 O16 CONECT C13 3 C7 C18 C17 CONECT O14 2 C9 C19 CONECT N15 3 C11 C21 C20 CONECT O16 2 C12 C22 CONECT C17 3 C13 C23 H17 CONECT C18 3 C13 C24 H18 CONECT C19 4 O14 1H19 2H19 3H19 CONECT C20 4 N15 C25 1H20 2H20 CONECT C21 4 N15 C26 1H21 2H21 CONECT C22 4 O16 1H22 2H22 3H22 CONECT C23 3 C17 C27 O28 CONECT C24 3 C18 C27 H24 CONECT C25 4 C20 C29 1H25 2H25 CONECT C26 4 C21 C29 1H26 2H26 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 1H31 2H31 3H31 CONECT C32 3 C29 C35 C34 CONECT C33 4 O30 1H33 2H33 3H33 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 1H40 2H40 3H40 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT H24 1 C24 CONECT H18 1 C18 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H29 1 C29 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H35 1 C35 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H36 1 C36 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 1 C40 CONECT H6 1 C6 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT H4 1 C4 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT H17 1 C17 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 END HET RO0 78 HETSYN RO0 ISOQUINOLINE DERIVATIVE PA-082 HETNAM RO0 1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXY-4-{[4-(2- HETNAM 2 RO0 METHOXYPHENYL)PIPERIDIN-1-YL]METHYL}ISOQUINOLINE FORMUL RO0 C33 H38 N2 O5 RESIDUE RO1 103 CONECT O6 1 S1 CONECT S1 4 O6 C29 C37 O5 CONECT O5 1 S1 CONECT C37 4 S1 1H37 2H37 3H37 CONECT C29 4 S1 C26 C33 C34 CONECT C33 4 C29 1H33 2H33 3H33 CONECT C34 4 C29 1H34 2H34 3H34 CONECT C26 4 C29 C24 N5 H26 CONECT N5 3 C26 C32 HN5 CONECT C32 3 N5 O4 C36 CONECT O4 1 C32 CONECT C36 4 C32 O7 1H36 2H36 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 N4 O3 CONECT O3 1 C24 CONECT N4 3 C24 C15 HN4 CONECT C15 4 N4 C12 C19 H15 CONECT C19 4 C15 C25 1H19 2H19 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 C8 O2 CONECT O2 1 C12 CONECT C8 4 C12 N2 1H8 2H8 CONECT N2 3 C8 C7 C6 CONECT C6 4 N2 C10 C9 H6 CONECT C10 3 C6 N3 O1 CONECT O1 1 C10 CONECT N3 3 C10 C17 HN3 CONECT C17 4 N3 C23 C22 C21 CONECT C23 4 C17 1H23 2H23 3H23 CONECT C22 4 C17 1H22 2H22 3H22 CONECT C21 4 C17 1H21 2H21 3H21 CONECT C9 4 C6 C13 1H9 2H9 CONECT C13 4 C9 C16 C11 H13 CONECT C11 4 C13 C14 C7 H11 CONECT C14 4 C11 C18 1H14 2H14 CONECT C7 4 N2 C11 1H7 2H7 CONECT C16 4 C13 C20 1H16 2H16 CONECT C20 4 C16 C18 1H20 2H20 CONECT C18 4 C14 C20 1H18 2H18 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H13 1 C13 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H11 1 C11 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H15 1 C15 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H35 1 C35 CONECT H31 1 C31 CONECT H28 1 C28 CONECT HN4 1 N4 CONECT H26 1 C26 CONECT HN5 1 N5 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H5 1 C5 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 END HET RO1 103 HETNAM RO1 (3S,4AS,8AS)-N-(TERT-BUTYL)-2-[(3S)-3-({3- HETNAM 2 RO1 (METHYLSULFONYL)-N-[(PYRIDIN-3-YLOXY)ACETYL]-L-VALYL} HETNAM 3 RO1 AMINO)-2-OXO-4-PHENYLBUTYL]DECAHYDROISOQUINOLINE-3- HETNAM 4 RO1 CARBOXAMIDE FORMUL RO1 C37 H53 N5 O7 S1 RESIDUE RO2 55 CONECT C1 3 C3 C5 H1 CONECT C3 3 C1 C4 O3 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 1H21 2H21 CONECT C22 4 C21 N6 1H22 2H22 CONECT N6 3 C22 C23 C25 CONECT C23 4 N6 C24 1H23 2H23 CONECT C24 4 N5 C23 1H24 2H24 CONECT C25 4 N6 1H25 2H25 3H25 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 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H25 1 C25 CONECT 2H25 1 C25 CONECT 1H25 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] HETNAM 2 RO2 PYRIDIN-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 1H9 2H9 CONECT C31 4 O30 C32 1H31 2H31 CONECT C15 4 C10 C16 1H15 2H15 CONECT C19 4 C12 C20 1H19 2H19 CONECT C32 4 C31 1H32 2H32 3H32 CONECT C17 4 C16 1H17 2H17 3H17 CONECT C18 4 C16 1H18 2H18 3H18 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C22 4 C20 1H22 2H22 3H22 CONECT C27 4 C14 1H27 2H27 3H27 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 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 END HET RO4 63 HETNAM RO4 [[1-[N-HYDROXY-ACETAMIDYL]-3-METHYL-BUTYL]-CARBONYL- HETNAM 2 RO4 LEUCINYL]-ALANINE ETHYL ESTER FORMUL RO4 C19 H35 N3 O6 RESIDUE ROB 24 CONECT C1' 4 C2' O1' 1H1' 2H1' CONECT O1' 2 C1' C4' CONECT C2' 4 C1' C3' O2' H2' CONECT O2' 2 C2' 'HO2 CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' 'HO3 CONECT C4' 4 O1' C3' C5' H4' 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' 2HOP CONECT O3P' 2 P' 3HOP CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT H2' 1 C2' CONECT 'HO2 1 O2' CONECT H3' 1 C3' CONECT 'HO3 1 O3' CONECT H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 2HOP 1O2P' CONECT 3HOP 1O3P' 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 1H3 CONECT C4 3 C3 C5 1H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 1H6 CONECT C7 3 C6 C8 1H7 CONECT C8 3 C7 C9R 1H8 CONECT C9R 3 C8 C10 1H9 CONECT C10 3 N1 C5 C9R CONECT N2 3 C1 C11 1HN2 CONECT C11 4 N2 C12 C13 1H11 CONECT C12 3 C11 O2 N4 CONECT O2 1 C12 CONECT C13 4 C11 C14 1H13 2H13 CONECT C14 3 C13 O3 N3 CONECT O3 1 C14 CONECT N3 3 C14 1HN3 2HN3 CONECT C15 4 O4 C16 C24 1H15 CONECT O4 2 C15 1HO4 CONECT C16 4 C15 N4 C17 1H16 CONECT N4 3 C12 C16 1HN4 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 3 C17 C19 C20 CONECT C19 3 C18 C21 1H19 CONECT C20 3 C18 C22 1H20 CONECT C21 3 C19 C23 1H21 CONECT C22 3 C20 C23 1H22 CONECT C23 3 C21 C22 1H23 CONECT N5 3 C24 C25 C34 CONECT C24 4 C15 N5 1H24 2H24 CONECT C25 4 N5 C26 C27 1H25 CONECT C26 3 C25 O5 N6 CONECT O5 1 C26 CONECT C27 4 C25 C28 1H27 2H27 CONECT C28 4 C27 C29 C33 1H28 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 4 C29 C31 1H30 2H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C28 C32 C34 1H33 CONECT C34 4 N5 C33 1H34 2H34 CONECT N6 3 C26 C35 1HN6 CONECT C35 4 N6 C36 C37 C38 CONECT C36 4 C35 1H36 2H36 3H36 CONECT C37 4 C35 1H37 2H37 3H37 CONECT C38 4 C35 1H38 2H38 3H38 CONECT 1H6 1 C6 CONECT 1H7 1 C7 CONECT 1H8 1 C8 CONECT 1H9 1 C9R CONECT 1H3 1 C3 CONECT 1H4 1 C4 CONECT 1HN2 1 N2 CONECT 1H11 1 C11 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT 1HN4 1 N4 CONECT 1H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H20 1 C20 CONECT 1H22 1 C22 CONECT 1H23 1 C23 CONECT 1H21 1 C21 CONECT 1H19 1 C19 CONECT 1H15 1 C15 CONECT 1HO4 1 O4 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1HN6 1 N6 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 1 C38 END HET ROC 99 HETSYN ROC SAQUINAVIR HETNAM ROC CIS-N-TERT-BUTYL-DECAHYDRO-2-[2(R)-HYDROXY-4-PHENYL- HETNAM 2 ROC 3(S)-[[N-2-QUINOLYLCARBONYL-L-ASPARAGINYL]AMINO]BUTYL] HETNAM 3 ROC -(4AS)-ISOQUINOLINE-3(S)-CARBOXAMIDE FORMUL ROC C38 H50 N6 O5 RESIDUE ROF 40 CONECT O24 1 C8 CONECT C23 4 C22 C21 1H23 2H23 CONECT C22 4 C23 C21 1H22 2H22 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 C14 O19 CONECT O19 2 C13 C20 CONECT C20 4 C21 O19 1H20 2H20 CONECT C14 3 C9 C13 H14 CONECT N7 3 C8 C6 HN7 CONECT C6 3 N7 C1 C5 CONECT C5 3 C6 C4 CL26 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 H16 1 C16 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H14 1 C14 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT HN7 1 N7 CONECT H2 1 C2 CONECT H4 1 C4 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 N2 O3 CL2 F2 RESIDUE ROI 26 CONECT N1 2 C2 C8A CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 1HN2 2HN2 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 1H16 2H16 3H16 CONECT C15 4 C7 1H15 2H15 3H15 CONECT N8 3 C7 C8A HN8 CONECT C8A 3 N1 C4A N8 CONECT O9 2 C6 HO9 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN3 1 N3 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 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 1H6 CONECT C7 3 C6 C8 O3 CONECT C8 3 C7 C9 O2 CONECT C9 3 C8 C10 1H9 CONECT C10 3 C5 C9 1H10 CONECT C3 4 C5 C2 C4 1H3 CONECT C2 4 C3 C1 1H2 2H2 CONECT C1 3 C2 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 H1 C4 CONECT C4 4 C3 N1 1H4 2H4 CONECT O3 2 C7 C11 CONECT C11 4 O3 C15 C12 1H11 CONECT C15 4 C11 C14 1H15 2H15 CONECT C14 4 C15 C13 1H14 2H14 CONECT C13 4 C14 C12 1H13 2H13 CONECT C12 4 C11 C13 1H12 2H12 CONECT O2 2 C8 C16 CONECT C16 4 O2 1H16 2H16 3H16 CONECT H1 1 N1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 1H10 1 C10 CONECT 1H9 1 C9 CONECT 1H6 1 C6 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H11 1 C11 END HET ROL 41 HETSYN ROL 4-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]-2-PYRROLIDINONE 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' C6'B C6'A CONECT O5' 2 C1' C5' CONECT O2' 2 C2' 2H2' CONECT O3' 2 C3' 2H3' CONECT N4' 3 C4' C4'B C4'A CONECT C6'B 4 C5' 1H6B 3H6B 2H6B CONECT O9 2 C1' C9 CONECT C6'A 4 C5' 1H6A 3H6A 2H6A CONECT C4'B 4 N4' 1H4B 3H4B 2H4B CONECT C4'A 4 N4' 1H4A 3H4A 2H4A 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 C'10 O'4 CONECT C'10 3 C'5 C'9 N'1 CONECT C'9 3 C'8 C'10 C'12 CONECT O'7 2 C'7 C'7A CONECT C'12 3 C'9 O13 O'12 CONECT O'4 2 C'5 C'3 CONECT C'3 3 O'4 C'2 C'11 CONECT C'2 3 C'3 N'1 O'2 CONECT N'1 3C'10 C'2 H'1 CONECT C'11 3 C'3 1H3A 2H3A CONECT O'2 1 C'2 CONECT O13 2C'12 C13 CONECT C'7A 4 O'7 1H7A 3H7A 2H7A CONECT O'12 1C'12 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 2H14 1H14 CONECT O15 2 C14 C16 CONECT C16 3 O15 C17 O16 CONECT C17 4 C16 C18 2H17 1H17 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 3H18 2H18 4H18 CONECT O23 2 C23 2H23 CONECT CL21 1 C21 CONECT O16 1 C16 CONECT 2H2' 1 O2' CONECT 2H3' 1 O3' CONECT H'1 1 N'1 CONECT 3H18 1 N18 CONECT 2H18 1 N18 CONECT 2H23 1 O23 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT 1H6B 1C6'B CONECT 3H6B 1C6'B CONECT 2H6B 1C6'B CONECT 1H6A 1C6'A CONECT 3H6A 1C6'A CONECT 2H6A 1C6'A CONECT 1H4B 1C4'B CONECT 3H4B 1C4'B CONECT 2H4B 1C4'B CONECT 1H4A 1C4'A CONECT 3H4A 1C4'A CONECT 2H4A 1C4'A CONECT H'8 1 C'8 CONECT H'6 1 C'6 CONECT 1H3A 1C'11 CONECT 2H3A 1C'11 CONECT 1H7A 1C'7A CONECT 3H7A 1C'7A CONECT 2H7A 1C'7A 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 2H14 1 C14 CONECT 1H14 1 C14 CONECT 2H17 1 C17 CONECT 1H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H24 1 C24 CONECT 4H18 1 N18 END HET ROM 105 HETNAM ROM C-1027 AROMATIZED CHROMOPHORE FORMUL ROM C43 H45 N3 O13 CL1 1+ RESIDUE RON 19 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT C 3 CA O OXT CONECT CD 4 CG 1HD 2HD 3HD CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT HXT 1 OXT CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 3HD 1 CD END HET RON 19 HETNAM RON NORVALINE FORMUL RON C5 H11 N1 O2 RESIDUE ROP 12 CONECT CA 4 CB 1HCA 2HCA 3HCA CONECT CB 4 CA CG 1HCB 2HCB CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG 1HND 2HND CONECT 1HCA 1 CA CONECT 2HCA 1 CA CONECT 3HCA 1 CA CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT 1HND 1 ND2 CONECT 2HND 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 1H20 2H20 3H20 CONECT C21 4 N1 1H21 2H21 3H21 CONECT N2 3 C6 C22 C23 CONECT C22 4 N2 1H22 2H22 3H22 CONECT C23 4 N2 1H23 2H23 3H23 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 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 END HET ROS 49 HETSYN ROS (6-DIMETHYLAMINO-9-PHENYL-XANTHEN-3-YLIDENE)-DIMETHYL- HETSYN 2 ROS AMMONIUM 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 1H7 2H7 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 1H34 2H34 3H34 CONECT C33 4 C8 1H33 2H33 3H33 CONECT C35 4 C12 1H35 2H35 3H35 CONECT O11 2 C11 HO11 CONECT O12 2 C12 HO12 CONECT C36 4 C13 C37 1H36 2H36 CONECT C30 4 C2 1H30 2H30 3H30 CONECT C32 4 C6 1H32 2H32 3H32 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 1H25 2H25 CONECT C26 4 C25 O9 C27 H26 CONECT O9 2 C22 C26 CONECT N1 3 C24 C28 C29 CONECT C27 4 C26 1H27 2H27 3H27 CONECT O8 2 C23 HO8 CONECT C28 4 N1 1H28 2H28 3H28 CONECT C14 4 O3 C15 O4 H14 CONECT C15 4 C14 C16 1H15 2H15 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 1H20 2H20 3H20 CONECT C29 4 N1 1H29 2H29 3H29 CONECT C21 4 C18 1H21 2H21 3H21 CONECT C37 4 C36 1H37 2H37 3H37 CONECT C31 4 C4 1H31 2H31 3H31 CONECT C19 4 C16 1H19 2H19 3H19 CONECT C38 4 O13 O14 1H38 2H38 CONECT C39 4 C40 O14 1H39 2H39 CONECT C40 4 C39 O15 1H40 2H40 CONECT C41 4 O15 1H41 2H41 3H41 CONECT O13 2 N2 C38 CONECT O14 2 C38 C39 CONECT O15 2 C40 C41 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 CONECT HO6 1 O6 CONECT HO8 1 O8 CONECT HO10 1 O10 CONECT HO11 1 O11 CONECT HO12 1 O12 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 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H2* 1 C2* CONECT *HO2 1 O2* CONECT H1* 1 C1* CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H8 1 C8 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- HETNAM 2 RP1 D][1,3,2]DIOXAPHOSPHININE-2,7-DIOL FORMUL RP1 C10 H12 N5 O5 P1 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' 1H5' 2H5' CONECT O5' 2 C5' P' CONECT P' 4 O5' O1P' O2P' O3P' CONECT O1P' 1 P' CONECT O2P' 2 P' HO' CONECT O3P' 2 P' HOA CONECT O1 2 C1' H1 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H1 1 O1 CONECT H4' 1 C4' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT HB 1 O3' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT HO' 1O2P' CONECT HOA 1O3P' END HET RP5 25 HETSYN RP5 [(2R,3S,4S,5R)-3,4,5-TRIHYDROXYTETRAHYDROFURAN-2-YL] HETSYN 2 RP5 METHYL 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' 1H6' 2H6' 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' C2 CM1 CM2 CONECT CM1 4 C1 1HM1 2HM1 3HM1 CONECT CM2 4 C1 1HM2 2HM2 3HM2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 3 C4 C6 CM3 CONECT CM3 4 C5 1HM3 2HM3 3HM3 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 CM4 CONECT CM4 4 C9 1HM4 2HM4 3HM4 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 CM5 CONECT CM5 4 C13 1HM5 2HM5 3HM5 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 CM6 CONECT CM6 4 C18 1OM6 2HM6 3HM6 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 CM7 CONECT CM7 4 C22 1HM7 2HM7 3HM7 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 CM8 CONECT CM8 4 C26 1HM8 2HM8 3HM8 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 1HM9 2HM9 3HM9 CONECT CM0 4 C30 1HM0 2HM0 3HM0 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 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 'HO6 1 O6' CONECT 1HM1 1 CM1 CONECT 2HM1 1 CM1 CONECT 3HM1 1 CM1 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1HM3 1 CM3 CONECT 2HM3 1 CM3 CONECT 3HM3 1 CM3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1HM4 1 CM4 CONECT 2HM4 1 CM4 CONECT 3HM4 1 CM4 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT 1HM5 1 CM5 CONECT 2HM5 1 CM5 CONECT 3HM5 1 CM5 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT 1OM6 2 CM6 1HM6 CONECT 1HM6 11OM6 CONECT 2HM6 1 CM6 CONECT 3HM6 1 CM6 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT 1HM7 1 CM7 CONECT 2HM7 1 CM7 CONECT 3HM7 1 CM7 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT 1HM8 1 CM8 CONECT 2HM8 1 CM8 CONECT 3HM8 1 CM8 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT 1HM9 1 CM9 CONECT 2HM9 1 CM9 CONECT 3HM9 1 CM9 CONECT 1HM0 1 CM0 CONECT 2HM0 1 CM0 CONECT 3HM0 1 CM0 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* 1H5* 2H5* 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 1H5 2H5 CONECT C6A 4 C5A C7A 1H6 2H6 CONECT C7A 4 C6A C8A 1H7 2H7 CONECT C8A 4 C7A C9A N10A 1H8 CONECT C9A 3 C8A O91A O92A CONECT O91A 2 C9A H91 CONECT O92A 1 C9A CONECT N10A 3 C8A O10A C11A CONECT O10A 2N10A H10 CONECT C11A 4N10A O11A 1H11 2H11 CONECT O11A 2C11A H11 CONECT HO2P 1 O2P CONECT HO3P 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4 1 C4* CONECT H3 1 C3* CONECT H2 1 C2* CONECT HO2* 1 O2* CONECT HO3* 1 O3* CONECT HN1 1 N1 CONECT 1H5 1 C5A CONECT 2H5 1 C5A CONECT 1H6 1 C6A CONECT 2H6 1 C6A CONECT 1H7 1 C7A CONECT 2H7 1 C7A CONECT 1H8 1 C8A CONECT H91 1O91A CONECT H10 1O10A CONECT 1H11 1C11A CONECT 2H11 1C11A CONECT H11 1O11A END HET RPD 52 HETSYN RPD [8,9-DIHYDROXY-3-(4-CARBOXY-HYDROXY-HYDROXYMETHYL- HETSYN 2 RPD AMINO-BUTYL)-2,4-DIOXO-6-OXA-1,3-DIAZA-SPIRO[4.4]NON- HETSYN 3 RPD 7-YLMETHYL] PHOSPHATE HETNAM RPD (C8-R)-HYDANTOCIDIN 5'-PHOSPHATE FORMUL RPD C13 H22 N3 O13 P1 RESIDUE RPF 76 CONECT C1 4 O1 1H1C 2H1C 3H1C CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C5 CONECT C3 3 C2 C4 C8 CONECT C4 4 C3 O2 1H4C 2H4C 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 1H21 2H21 CONECT N2 3 C21 C22 H2 CONECT C22 4 N2 C23 1H22 2H22 CONECT C23 3 C22 N3 O5 CONECT N3 3 C20 C23 C26 CONECT O5 1 C23 CONECT C24 4 C20 O6 1H24 2H24 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 1H31 2H31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 O2 C32 1H33 2H33 CONECT C34 4 C35 C36 1H34 2H34 CONECT C35 4 C34 N1 1H35 2H35 CONECT N1 3 C11 C35 H1 CONECT C36 4 C12 C34 1H36 2H36 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 3H1C 1 C1 CONECT H5 1 C5 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT H8 1 C8 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H1 1 N1 CONECT H13 1 C13 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H2 1 N2 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H25 1 C25 CONECT H30 1 C30 CONECT H27 1 C27 CONECT H28 1 C28 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 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 1H9 2H9 CONECT C10 4 C9 C11 C15 H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 OH2 C12 C14 H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 N5 C10 C14 H15 CONECT HO2 1 OH2 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 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* 1H5* 2H5* 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 1H5 2H5 CONECT C6A 4 C5A C7A 1H6 2H6 CONECT C7A 4 C6A C8A 1H7 2H7 CONECT C8A 4 C7A C9A N10A 1H8 CONECT C9A 3 C8A O91A O92A CONECT O91A 2 C9A H91 CONECT O92A 1 C9A CONECT N10A 3 C8A O10A C11A CONECT O10A 2N10A H10 CONECT C11A 4N10A O11A 1H11 2H11 CONECT O11A 2C11A H11 CONECT HO2P 1 O2P CONECT HO3P 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4 1 C4* CONECT H3 1 C3* CONECT H2 1 C2* CONECT HO2* 1 O2* CONECT HO3* 1 O3* CONECT HN1 1 N1 CONECT 1H5 1 C5A CONECT 2H5 1 C5A CONECT 1H6 1 C6A CONECT 2H6 1 C6A CONECT 1H7 1 C7A CONECT 2H7 1 C7A CONECT 1H8 1 C8A CONECT H91 1O91A CONECT H10 1O10A CONECT 1H11 1C11A CONECT 2H11 1C11A CONECT H11 1O11A END HET RPL 52 HETSYN RPL [8,9-DIHYDROXY-3-(4-CARBOXY-HYDROXY-HYDROXYMETHYL- HETSYN 2 RPL AMINO-BUTYL)-2,4-DIOXO-6-OXA-1,3-DIAZA-SPIRO[4.4]NON- HETSYN 3 RPL 7-YLMETHYL] PHOSPHATE HETNAM RPL (C8-S)-HYDANTOCIDIN 5'-PHOSPHATE FORMUL RPL C13 H22 N3 O13 P1 RESIDUE RPN 23 CONECT C1 4 C2 N5 1HC1 2HC1 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 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H03 1 O3 CONECT HC2 1 C2 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 1HN6 2HN6 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* 2HO* CONECT O3* 2 C3* 3HO* CONECT C5* 4 C4* O5* 1H5* 2H5* CONECT O5* 2 C5* 5HO* CONECT 5HO* 1 O5* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 3HO* 1 O3* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H1* 1 C1* CONECT HN8 1 N8 CONECT H7 1 C7 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 END HET RPP 34 HETNAM RPP 2-RIBOFURANOSYL-3-IODO-2,3-DIHYDRO-1H-PYRAZOLO[3,4-D] HETNAM 2 RPP PYRIMIDIN-4-YLAMINE FORMUL RPP C10 H14 N5 O4 I1 RESIDUE RPR 64 CONECT C1 3 C2 C6 1H1 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 1H3 CONECT C4 3 C3 C5 1H4 CONECT C5 3 C4 C6 1H5 CONECT C6 3 C1 C5 C21 CONECT C7 3 C8 C12 1H7 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 1H9 CONECT C10 3 C9 C11 1H10 CONECT C11 3 C2 C10 C12 CONECT C12 3 C7 C11 1H12 CONECT C13 3 C8 N14 O33 CONECT N14 3 C13 C15 1H14 CONECT C15 4 N14 C16 C17 1H15 CONECT C16 4 C15 1H16 2H16 3H16 CONECT C17 4 C15 C18 C20 1H17 CONECT C18 3 C17 O19 O32 CONECT O19 2 C18 C34 CONECT C20 4 C17 C28 1H20 2H20 CONECT C21 4 C6 N22 1H21 2H21 CONECT N22 3 C21 1H22 2H22 CONECT C23 3 C24 C28 1H23 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 1H25 CONECT C26 3 C25 C27 1H26 CONECT C27 3 C26 C28 1H27 CONECT C28 3 C20 C23 C27 CONECT C29 3 C24 N30 N31 CONECT N30 3 C29 1H30 2H30 CONECT N31 2 C29 1H31 CONECT O32 1 C18 CONECT O33 1 C13 CONECT C34 4 O19 1H34 2H34 3H34 CONECT 1H22 1 N22 CONECT 2H22 1 N22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H5 1 C5 CONECT 1H4 1 C4 CONECT 1H3 1 C3 CONECT 1H1 1 C1 CONECT 1H12 1 C12 CONECT 1H7 1 C7 CONECT 1H9 1 C9 CONECT 1H10 1 C10 CONECT 1H14 1 N14 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H15 1 C15 CONECT 1H17 1 C17 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H23 1 C23 CONECT 1H25 1 C25 CONECT 1H26 1 C26 CONECT 1H27 1 C27 CONECT 1H31 1 N31 CONECT 1H30 1 N30 CONECT 2H30 1 N30 END HET RPR 64 HETSYN RPR RPR128515 HETNAM RPR 3-[(3'-AMINOMETHYL-BIPHENYL-4-CARBONYL)-AMINO]-2-(3- HETNAM 2 RPR CARBAMIMIDOYL-BENZYL)-BUTYRIC ACID METHYL ESTER FORMUL RPR C27 H30 N4 O3 RESIDUE RPT 127 CONECT C1 3 C9 O1 C2 CONECT C2 3 C1 N1 C3 CONECT C3 3 C2 C43 C4 CONECT C4 3 C3 O12 C10 CONECT C5 3 C10 C6 C11 CONECT C6 3 C5 O3 C7 CONECT C7 3 C6 C14 C8 CONECT C8 3 C7 O2 C9 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT C11 3 C5 C12 O4 CONECT C12 4 C11 O5 C13 O3 CONECT C13 4 C12 1H13 2H13 3H13 CONECT C14 4 C7 1H14 2H14 3H14 CONECT C15 3 N1 O11 C16 CONECT C16 3 C15 C30 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 4 C19 C31 C21 H20 CONECT C21 4 C20 O10 C22 H21 CONECT C22 4 C21 C32 C23 H22 CONECT C23 4 C22 O9 C24 H23 CONECT C24 4 C23 C33 C25 H24 CONECT C25 4 C24 O7 C26 H25 CONECT C26 4 C25 C27 C34 H26 CONECT C27 4 C26 O6 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 O5 H29 CONECT C30 4 C16 1H30 2H30 3H30 CONECT C31 4 C20 1H31 2H31 3H31 CONECT C32 4 C22 1H32 2H32 3H32 CONECT C33 4 C24 1H33 2H33 3H33 CONECT C34 4 C26 1H34 2H34 3H34 CONECT C35 3 O7 C36 O8 CONECT C36 4 C35 1H36 2H36 3H36 CONECT C37 4 O6 1H37 2H37 3H37 CONECT C38 4 N4 C45 C44 H38 CONECT C39 4 N4 C40 1H39 2H39 CONECT C40 4 C39 N3 1H40 2H40 CONECT C41 4 N3 C42 1H41 2H41 CONECT C42 4 C41 N4 1H42 2H42 CONECT C43 3 C3 N2 H43 CONECT C44 4 C38 C46 1H44 2H44 CONECT C45 4 C38 C47 1H45 2H45 CONECT C46 4 C44 C47 1H46 2H46 CONECT C47 4 C45 C46 1H47 2H47 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 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT HO2 1 O2 CONECT HO1 1 O1 CONECT HN1 1 N1 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT H21 1 C21 CONECT H10 1 O10 CONECT H22 1 C22 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT H23 1 C23 CONECT HO9 1 O9 CONECT H24 1 C24 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT H25 1 C25 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT H26 1 C26 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT H43 1 C43 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT H38 1 C38 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT H12 1 O12 END HET RPT 127 HETSYN RPT (2R,16S,17R,18R,19R,20S,21S,22S,23S)-8-{[(4- HETSYN 2 RPT CYCLOPENTYLPIPERAZIN-1-YL)IMINO]METHYL}-5,6,9,17,19- HETSYN 3 RPT PENTAHYDROXY-23-METHOXY-2,4,12,16,18,20,22-HEPTAMETHYL HETSYN 4 RPT -1,11-DIOXO-1,2-DIHYDRO-2,7-(EPOXYPENTADECA[1,11,13] HETSYN 5 RPT TRIENOIMINO)NAPHTHO[2,1-B]FURAN-21-YL ACETATE; 3-(((4- HETSYN 6 RPT CYCLOPENTYL-1-PIPERAZINYL)IMINO)METHYL)RIFAMYCIN HETNAM RPT RIFAPENTINE FORMUL RPT C47 H64 N4 O12 RESIDUE RPX 143 CONECT C1 3 C2 O1 O2 CONECT O1 2 C1 C34 CONECT O2 1 C1 CONECT C2 4 C1 C3 N7 H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 N7 1H6 2H6 CONECT N7 3 C2 C6 C8 CONECT C8 3 N7 C9 O3 CONECT O3 1 C8 CONECT C9 3 C8 C10 O4 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 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 O5 C13 C15 H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 O7 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 1H24 2H24 CONECT C25 4 C24 C26 C46 H25 CONECT C26 3 C25 C27 O8 CONECT O8 1 C26 CONECT C27 4 C26 C28 O9 H27 CONECT O9 2 C27 C51 CONECT C28 4 C27 C29 O10 H28 CONECT O10 2 C28 HO1 CONECT C29 4 C28 C30 C47 H29 CONECT C30 4 C29 C31 1H30 2H30 CONECT C31 4 C30 C32 C48 H31 CONECT C32 3 C31 C33 O11 CONECT O11 1 C32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 O1 C33 C35 H34 CONECT C35 4 C34 C36 C49 H35 CONECT C36 4 C35 C37 1H36 2H36 CONECT C37 3 C36 C38 C42 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 O12 CONECT O12 2 C39 C52 CONECT C40 3 C39 C41 O13 CONECT O13 2 C40 HO3 CONECT C41 3 C40 C42 H41 CONECT C42 3 C37 C41 H42 CONECT C43 4 C11 1H43 2H43 3H43 CONECT C44 4 C17 1H44 2H44 3H44 CONECT C45 4 C23 1H45 2H45 3H45 CONECT C46 4 C25 1H46 2H46 3H46 CONECT C47 4 C29 1H47 2H47 3H47 CONECT C48 4 C31 1H48 2H48 3H48 CONECT C49 4 C35 1H49 2H49 3H49 CONECT C50 4 O7 C53 1H50 2H50 CONECT C51 4 O9 1H51 2H51 3H51 CONECT C52 4 O12 1H52 2H52 3H52 CONECT C53 4 C50 1H53 2H53 3H53 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 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 1H24 1 C24 CONECT 2H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT H31 1 C31 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT H38 1 C38 CONECT H41 1 C41 CONECT H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 3H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 1 C45 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 3H46 1 C46 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 3H47 1 C47 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 3H48 1 C48 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 3H49 1 C49 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 3H51 1 C51 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT 3H52 1 C52 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 3H53 1 C53 CONECT HO6 1 O6 CONECT HO1 1 O10 CONECT HO3 1 O13 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 1H5 2H5 3H5 CONECT C6 4 C4 1H6 2H6 3H6 CONECT O7 2 C4 C8 CONECT C8 3 O7 C9 C12 CONECT C9 3 C8 C10 1H9 CONECT C10 3 C9 C11 1H10 CONECT C11 3 C10 C13 C14 CONECT C12 3 C8 C13 1H12 CONECT C13 3 C11 C12 1H13 CONECT C14 4 C11 C15 1H14 2H14 CONECT C15 3 C14 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 C18 1H17 CONECT C18 3 N17 C19 C22 CONECT C19 3 C18 C20 1H19 CONECT C20 3 C19 C21 C24 CONECT C21 3 C20 C23 1H21 CONECT C22 3 C18 C23 1H22 CONECT C23 3 C21 C22 C25 CONECT C24 4 C20 1H24 2H24 3H24 CONECT C25 4 C23 1H25 2H25 3H25 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H21 1 C21 CONECT 1H22 1 C22 CONECT 1H19 1 C19 CONECT 1H17 1 N17 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 1H12 1 C12 CONECT 1H10 1 C10 CONECT 1H9 1 C9 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT HO2 1 O2 END HET RQ3 48 HETNAM RQ3 2-{4-[(3,5-DIMETHYLANILINO)-CARBONYL-METHYL]-PHENOXY}- HETNAM 2 RQ3 2-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 1HL1 2HL1 CONECT NL2 3 C22 1HL2 2HL2 CONECT HC8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H28 1 O28 CONECT H37 1 O37 CONECT H39 1 O39 CONECT H89 1 O89 CONECT 1HL1 1 NL1 CONECT 2HL1 1 NL1 CONECT 1HL2 1 NL2 CONECT 2HL2 1 NL2 CONECT H19 1 N19 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- HETNAM 2 RR1 (2-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 H83 1 O83 CONECT H62 1 C62 CONECT H61 1 C61 CONECT H64 1 C64 CONECT H90 1 O90 CONECT H78 1 O78 CONECT H58 1 C58 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H91 1 O91 CONECT H26 1 N26 CONECT H24 1 C24 CONECT H19 1 N19 CONECT H37 1 O37 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H28 1 O28 CONECT H8 1 C8 CONECT H39 1 O39 CONECT H29 1 O29 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H34 1 O34 CONECT H79 1 O79 END HET RR6 97 HETSYN RR6 AZO-DYE RR6 HAPTEN HETNAM RR6 3-HYDROXY-7-(4-{1-[2-HYDROXY-3-(2-HYDROXY-5-SULFO- HETNAM 2 RR6 PHENYLAZO)-BENZYL]-2-SULFO-ETHYLAMINO}-[1,2,5]TRIAZIN- HETNAM 3 RR6 2-YLAMINO)-2-(2-HYDROXY-5-SULFO-PHENYLAZO)-NAPTHALENE- HETNAM 4 RR6 1,8-DISULFONIC ACID FORMUL RR6 C35 H25 N9 O22 S6 RESIDUE RRC 52 CONECT OAP 2 CAQ HAP CONECT CAQ 4 OAP CAR 1HAQ 2HAQ CONECT CAR 4 CAQ CAK NAS HAR CONECT CAK 4 CAR CAI 1HAK 2HAK CONECT CAI 4 CAK 1HAI 2HAI 3HAI 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 1HAY 2HAY 3HAY CONECT CBA 4 CAZ 1HBA 2HBA 3HBA 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 1HAD 2HAD 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 1HAQ 1 CAQ CONECT 2HAQ 1 CAQ CONECT HAR 1 CAR CONECT 1HAK 1 CAK CONECT 2HAK 1 CAK CONECT HAS 1 NAS CONECT 1HAI 1 CAI CONECT 2HAI 1 CAI CONECT 3HAI 1 CAI CONECT HAZ 1 CAZ CONECT HAX 1 CAX CONECT 1HAY 1 CAY CONECT 2HAY 1 CAY CONECT 3HAY 1 CAY CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT 3HBA 1 CBA CONECT HAJ 1 NAJ CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT HAG 1 CAG CONECT HAB 1 CAB CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAC 1 CAC END HET RRC 52 HETNAM RRC R-ROSCOVITINE FORMUL RRC C19 H26 N6 O1 RESIDUE RRP 49 CONECT N29 2 H29 C28 CONECT C28 3 N29 N30 C27 CONECT N30 3 C28 1H30 2H30 CONECT C27 3 C28 C26 C25 CONECT C26 3 C27 H26 C24 CONECT C24 3 C26 C22 C21 CONECT C22 3 C24 H22 C23 CONECT C23 3 C22 H23 C25 CONECT C25 3 C27 C23 H25 CONECT C21 4 C24 1H21 2H21 N2 CONECT N2 3 C21 C8 C2 CONECT C8 3 N2 O1 C4 CONECT O1 1 C8 CONECT C4 4 C8 1H4 2H4 N1 CONECT N1 3 C4 C7 S4 CONECT C7 4 N1 1H7 2H7 C2 CONECT C2 4 N2 C7 1H2 2H2 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 H3 C6 CONECT C6 3 C3 C5 C11 CONECT C5 3 C6 S2 C10 CONECT S2 2 C1 C5 CONECT C10 3 C5 H10 C14 CONECT C14 3 C10 CL C15 CONECT CL 1 C14 CONECT C15 3 C14 H15 C11 CONECT C11 3 C6 C15 H11 CONECT H29 1 N29 CONECT 1H30 1 N30 CONECT 2H30 1 N30 CONECT H26 1 C26 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H2 1 C2 CONECT 2H2 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- HETNAM 2 RRP OXOPIPERAZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE FORMUL RRP C20 H19 N4 O3 CL1 S2 RESIDUE RRR 45 CONECT N10 3 H10 C4 C11 CONECT C4 3 N10 C5 C3 CONECT C5 3 C4 C6 C12 CONECT C6 3 C5 H6 N1 CONECT N1 2 C6 C2 CONECT C2 3 N1 H2 C3 CONECT C3 3 C4 C2 H3 CONECT C12 3 C5 H12 C11 CONECT C11 3 N10 C12 C13 CONECT C13 4 C11 1H13 2H13 N14 CONECT N14 3 C13 C17 C21 CONECT C17 3 N14 O44 C18 CONECT O44 1 C17 CONECT C18 4 C17 1H18 2H18 N19 CONECT N19 3 C18 C20 S28 CONECT C20 4 N19 1H20 2H20 C21 CONECT C21 4 N14 C20 1H21 2H21 CONECT S28 4 N19 O37 O45 C29 CONECT O37 1 S28 CONECT O45 1 S28 CONECT C29 3 S28 H29 C30 CONECT C30 3 C29 H30 C31 CONECT C31 3 C30 C35 S32 CONECT C35 3 C31 H35 C34 CONECT C34 3 C35 H34 C33 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 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 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- HETNAM 2 RRR PYRROLO[3,2-C]PYRIDIN-2-YLMETHYL)PIPERAZIN-2-ONE FORMUL RRR C18 H17 N4 O3 CL1 S2 RESIDUE RRS 69 CONECT C1 3 C2 N1 O2 CONECT O2 1 C1 CONECT N1 3 C1 O1 HN1 CONECT O1 2 N1 HO1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 C13 H3 CONECT C4 3 C3 N2 O3 CONECT O3 1 C4 CONECT N2 3 C4 C5 HN2 CONECT C5 4 N2 C6 C17 H5 CONECT C6 3 C5 N3 O4 CONECT O4 1 C6 CONECT N3 3 C6 C7 HN3 CONECT C7 4 N3 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 N4 1H12 2H12 CONECT N4 3 C12 C19 C21 CONECT C13 4 C3 C14 1H13 2H13 CONECT C14 4 C13 C15 C16 H14 CONECT C15 4 C14 1H15 2H15 3H15 CONECT C16 4 C14 1H16 2H16 3H16 CONECT C17 4 C5 C18 1H17 2H17 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 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- HETNAM 2 RRS TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17- HETNAM 3 RRS TETRAEN-10-YL)-SUCCINAMIDE FORMUL RRS C25 H36 N4 O4 RESIDUE RRT 32 CONECT SG 2 CB2 HSG CONECT CB2 4 SG CA1 1HB2 2HB2 CONECT CA1 4 CB2 CB1 N HA1 CONECT CB1 4 CA1 CG 1HB1 2HB1 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 1HA2 2HA2 CONECT C2 3 CA2 O2 O3 CONECT O2 2 C2 HO2 CONECT O3 1 C2 CONECT HO2 1 O2 CONECT 1HA2 1 CA2 CONECT 2HA2 1 CA2 CONECT H 1 N CONECT HA1 1 CA1 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HSG 1 SG END HET RRT 32 HETSYN RRT 3-{[(1R)-1-BENZYL-2-SULFANYLETHYL]AMINO}-3- HETSYN 2 RRT OXOPROPANOIC 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 1H25 2H25 CONECT C26 4 C25 C29 C33 C40 CONECT C29 4 C26 C30 1H29 2H29 CONECT C30 4 C29 O31 1H30 2H30 CONECT O31 2 C30 C32 CONECT C32 4 O31 C33 1H32 2H32 CONECT C33 4 C26 C32 1H33 2H33 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 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT HN 1 N41 CONECT HO 1 O43 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H14 1 C14 END HET RS1 48 HETNAM RS1 4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYLMETHYL]- HETNAM 2 RS1 TETRAHYDRO-PYRAN-4-CARBOXYLIC ACID HYDROXYAMIDE FORMUL RS1 C19 H20 N1 O6 CL1 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 1H27 2H27 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 1H36 2H36 CONECT C37 4 C36 O38 1H37 2H37 CONECT O38 2 C37 C39 CONECT C39 4 O38 C40 1H39 2H39 CONECT C40 4 C24 C39 1H40 2H40 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT HNW 1 N32 CONECT HOX 1 O33 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 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 END HET RS2 48 HETNAM RS2 N-HYDROXY-2-[4-(4-PHENOXY-BENZENESULFONYL)-TETRAHYDRO- HETNAM 2 RS2 PYRAN-4-YL]-ACETAMIDE FORMUL RS2 C19 H21 N1 O6 S1 RESIDUE RS7 45 CONECT C1 3 O19 O18 C2 CONECT O19 1 C1 CONECT O18 2 C1 HO8 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 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 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 1H17 2H17 3H17 CONECT HO8 1 O18 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 END HET RS7 45 HETNAM RS7 3-(2-OCTYLPHENYL)PROPANOIC ACID FORMUL RS7 C17 H26 O2 RESIDUE RSA 26 CONECT C13 2 H13 C12 CONECT C12 2 C13 C11 CONECT C11 4 C12 1H11 2H11 N10 CONECT N10 3 C11 H10 C9 CONECT C9 4 N10 H9 C8 C1 CONECT C1 4 C9 C2 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 3 C2 C4 C8 CONECT C8 3 C9 C3 C7 CONECT C7 3 C8 H7 C6 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 H6 CONECT H13 1 C13 CONECT 1H11 1 C11 CONECT 2H11 1 C11 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 END HET RSA 26 HETNAM RSA N-PROPARGYL-1(S)-AMINOINDAN FORMUL RSA C12 H13 N1 RESIDUE RSD 146 CONECT O7 2 C7 C8 CONECT O1 2 H1 C1 CONECT O4 22H4 C4 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 H28 C28 CONECT O23 2 C23 C32 CONECT O35 2 C35 C41 CONECT O36 2 H36 C36 CONECT O33 22H33 C33 CONECT O50 2 C50 C51 CONECT O44 2 H44 C44 CONECT O47 22H47 C47 CONECT O45 2 C45 C48 CONECT O31 2 C31 C45 CONECT N10 3 O52 O53 C10 CONECT N39 42H39 C39 C42 C43 CONECT C1 4 O1 C3 C4 C7 CONECT C2 4 O5 O2 H2 C7 CONECT C3 4 C1 1H3 2H3 3H3 CONECT C4 4 O4 C1 1H4 C5 CONECT C5 4 O5 C4 H5 C6 CONECT C6 4 C5 1H6 2H6 3H6 CONECT C7 4 O7 C1 C2 H7 CONECT C8 4 O7 1H8 2H8 3H8 CONECT C9 4 O2 H9 C10 C14 CONECT C10 4 N10 C9 C11 C13 CONECT C11 4 C10 2H11 1H11 C12 CONECT C12 4 O12 O9 C11 H12 CONECT C13 4 C10 1H13 2H13 3H13 CONECT C14 4 O12 C9 H14 C15 CONECT C15 4 C14 1H15 2H15 3H15 CONECT C16 3 O16 C18 C19 CONECT C17 3 H17 C20 C21 CONECT C18 3 C16 C21 C22 CONECT C19 3 C16 C20 C23 CONECT C20 3 C17 C19 H20 CONECT C21 3 C17 C18 C24 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 3 O28 C25 C29 CONECT C29 3 C26 C28 C31 CONECT C30 3 C26 C27 H30 CONECT C31 4 O31 C29 H31 C35 CONECT C32 4 O16 O23 H32 C33 CONECT C33 4 O33 C32 1H33 C39 CONECT C34 4 C23 1H34 2H34 3H34 CONECT C35 4 O35 C31 H35 C36 CONECT C36 4 O36 C35 C37 C38 CONECT C37 4 C26 C36 1H37 2H37 CONECT C38 4 C36 1H38 2H38 3H38 CONECT C39 4 N39 C33 1H39 C40 CONECT C40 4 O9 C23 C39 H40 CONECT C41 4 O35 1H41 2H41 3H41 CONECT C42 4 N39 1H42 2H42 3H42 CONECT C43 4 N39 1H43 2H43 3H43 CONECT C44 4 O44 C46 C47 C50 CONECT C45 4 O45 O31 H45 C50 CONECT C46 4 C44 1H46 2H46 3H46 CONECT C47 4 O47 C44 1H47 C48 CONECT C48 4 O45 C47 H48 C49 CONECT C49 4 C48 1H49 2H49 3H49 CONECT C50 4 O50 C44 C45 H50 CONECT C51 4 O50 1H51 2H51 3H51 CONECT 1H4 1 C4 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 2H4 1 O4 CONECT H1 1 O1 CONECT H14 1 C14 CONECT H9 1 C9 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H12 1 C12 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 3H13 1 C13 CONECT 2H11 1 C11 CONECT 1H11 1 C11 CONECT H20 1 C20 CONECT H17 1 C17 CONECT H30 1 C30 CONECT 1H37 1 C37 CONECT H28 1 O28 CONECT H40 1 C40 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H35 1 C35 CONECT 2H37 1 C37 CONECT 1H33 1 C33 CONECT 1H38 1 C38 CONECT 1H39 1 C39 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT 2H33 1 O33 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT H36 1 O36 CONECT 2H38 1 C38 CONECT 3H41 1 C41 CONECT 3H38 1 C38 CONECT 2H39 1 N39 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 3H43 1 C43 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 CONECT 1H47 1 C47 CONECT H48 1 C48 CONECT H45 1 C45 CONECT H50 1 C50 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 3H51 1 C51 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 3H46 1 C46 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 3H49 1 C49 CONECT 2H47 1 O47 CONECT H44 1 O44 END HET RSD 146 HETNAM RSD RESPINOMYCIN D FORMUL RSD H71 C51 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 1H2C CONECT C3 4 C2 C4 1H3C 2H3C 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 1H6C 2H6C CONECT O6 2 C6 H6 CONECT OT 2 C2 HT CONECT H1 1 O1 CONECT 1H2C 1 C2 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H5 1 C5 CONECT HB 1 O5 CONECT 1H6C 1 C6 CONECT 2H6C 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 1H13 2H13 CONECT O14 2 C12 C13 CONECT HC3 1 C3 CONECT HC2 1 C2 CONECT HC1 1 C1 CONECT HC6 1 C6 CONECT HC5 1 C5 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 END HET RSO 17 HETNAM RSO R-STYRENE OXIDE FORMUL RSO C8 H8 O1 RESIDUE RSS 67 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 C13 H3 CONECT C4 3 C3 N2 O3 CONECT O3 1 C4 CONECT N2 3 C4 C5 HN2 CONECT C5 4 N2 C6 C17 H5 CONECT C6 3 C5 N3 O4 CONECT O4 1 C6 CONECT N3 3 C6 C7 HN3 CONECT C7 4 N3 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 N4 1H12 2H12 CONECT N4 3 C12 C19 C21 CONECT C13 4 C3 C14 1H13 2H13 CONECT C14 4 C13 C15 C16 H14 CONECT C15 4 C14 1H15 2H15 3H15 CONECT C16 4 C14 1H16 2H16 3H16 CONECT C17 4 C5 C18 1H17 2H17 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 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] HETNAM 2 RSS NONADECA-12(19),13,15,17-TETRAEN-10-YLCARBAMOYL)- HETNAM 3 RSS HEXANOIC ACID FORMUL RSS C25 H35 N3 O4 RESIDUE RT 37 CONECT O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 2HO* 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 1H5M 2H5M 3H5M CONECT C6 3 N1 C5 H6 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H1* 1 C1* CONECT H3 1 N3 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT H6 1 C6 CONECT H3T 1 O3* END HET RT 37 HETNAM RT RIBOSYLTHYMINE-5'-MONOPHOSPHATE FORMUL RT C10 H15 N2 O9 P1 RESIDUE RTA 50 CONECT RU 5 N2 N3 N4 N5 N6 CONECT N2 3RU C7 C11 CONECT N3 3RU C12 C16 CONECT N4 3RU C17 C21 CONECT N5 3RU C22 C23 CONECT N6 3RU C27 C28 CONECT C7 3 N2 C8 1H7 CONECT C8 3 C7 C9 1H8 CONECT C9 3 C8 C10 1H9 CONECT C10 3 C9 C11 1H10 CONECT C11 3 N2 C10 C21 CONECT C12 3 N3 C13 C22 CONECT C13 3 C12 C14 1H13 CONECT C14 3 C13 C15 1H14 CONECT C15 3 C14 C16 1H15 CONECT C16 3 N3 C15 C27 CONECT C17 3 N4 C18 1H17 CONECT C18 3 C17 C19 1H18 CONECT C19 3 C18 C20 1H19 CONECT C20 3 C19 C21 1H20 CONECT C21 3 N4 C11 C20 CONECT C22 3 N5 C12 C26 CONECT C23 3 N5 C24 1H23 CONECT C24 3 C23 C25 1H24 CONECT C25 3 C24 C26 1H25 CONECT C26 3 C22 C25 1H26 CONECT C27 3 N6 C16 C31 CONECT C28 3 N6 C29 1H28 CONECT C29 3 C28 C30 1H29 CONECT C30 3 C29 C31 1H30 CONECT C31 3 C27 C30 1H31 CONECT 1H28 1 C28 CONECT 1H29 1 C29 CONECT 1H30 1 C30 CONECT 1H31 1 C31 CONECT 1H15 1 C15 CONECT 1H14 1 C14 CONECT 1H13 1 C13 CONECT 1H26 1 C26 CONECT 1H25 1 C25 CONECT 1H24 1 C24 CONECT 1H23 1 C23 CONECT 1H7 1 C7 CONECT 1H8 1 C8 CONECT 1H9 1 C9 CONECT 1H10 1 C10 CONECT 1H20 1 C20 CONECT 1H19 1 C19 CONECT 1H18 1 C18 CONECT 1H17 1 C17 END HET RTA 50 HETNAM RTA (2,2':6',2''-TERPYRIDINE)-(2,2''-BIPYRIDINE) RUTHENIUM HETNAM 2 RTA (II) FORMUL RTA C25 H19 N5 RU1 2+ RESIDUE RTB 52 CONECT RU 5 N2 N3 N4 N5 N6 CONECT N2 3RU C7 C11 CONECT N3 3RU C12 C16 CONECT N4 3RU C17 C21 CONECT N5 3RU C22 C23 CONECT N6 3RU C27 C28 CONECT C7 3 N2 C8 1H7 CONECT C8 3 C7 C9 1H8 CONECT C9 3 C8 C10 1H9 CONECT C10 3 C9 C11 C33 CONECT C11 3 N2 C10 C21 CONECT C12 3 N3 C13 C22 CONECT C13 3 C12 C14 1H13 CONECT C14 3 C13 C15 1H14 CONECT C15 3 C14 C16 1H15 CONECT C16 3 N3 C15 C27 CONECT C17 3 N4 C18 1H17 CONECT C18 3 C17 C19 1H18 CONECT C19 3 C18 C20 1H19 CONECT C20 3 C19 C21 C32 CONECT C21 3 N4 C11 C20 CONECT C22 3 N5 C12 C26 CONECT C23 3 N5 C24 1H23 CONECT C24 3 C23 C25 1H24 CONECT C25 3 C24 C26 1H25 CONECT C26 3 C22 C25 1H26 CONECT C27 3 N6 C16 C31 CONECT C28 3 N6 C29 1H28 CONECT C29 3 C28 C30 1H29 CONECT C30 3 C29 C31 1H30 CONECT C31 3 C27 C30 1H31 CONECT C32 3 C20 C33 1H32 CONECT C33 3 C10 C32 1H33 CONECT 1H17 1 C17 CONECT 1H18 1 C18 CONECT 1H19 1 C19 CONECT 1H32 1 C32 CONECT 1H33 1 C33 CONECT 1H9 1 C9 CONECT 1H8 1 C8 CONECT 1H7 1 C7 CONECT 1H23 1 C23 CONECT 1H24 1 C24 CONECT 1H25 1 C25 CONECT 1H26 1 C26 CONECT 1H13 1 C13 CONECT 1H14 1 C14 CONECT 1H15 1 C15 CONECT 1H31 1 C31 CONECT 1H30 1 C30 CONECT 1H29 1 C29 CONECT 1H28 1 C28 END HET RTB 52 HETNAM RTB (2,2':6',2'-TERPYRIDINE)-(1,10-PHENANTHROLINE) HETNAM 2 RTB RUTHENIUM (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 2RE O1 CONECT C2 2RE O2 CONECT C3 2RE O3 END HET RTC 7 HETNAM RTC RHENIUM (I) TRICARBONYL FORMUL RTC C3 O3 RE1 1+ RESIDUE RTL 51 CONECT C1 4 C2 C6 C16 C17 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 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 1H15 2H15 CONECT O1 2 C15 HO1 CONECT C16 4 C1 1H16 2H16 3H16 CONECT C17 4 C1 1H17 2H17 3H17 CONECT C18 4 C5 1H18 2H18 3H18 CONECT C19 4 C9 1H19 2H19 3H19 CONECT C20 4 C13 1H20 2H20 3H20 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 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 1H15 1 C15 CONECT 2H15 1 C15 CONECT HO1 1 O1 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 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 2HOG CONECT O3G 2 PG 3HOG CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN3 2HN3 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 2HOG 1 O2G CONECT 3HOG 1 O3G CONECT 2HOB 1 O2B CONECT 2HOA 1 O2A CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT *HO3 1 O3* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT H2* 1 C2* CONECT *HO2 1 O2* CONECT H1* 1 C1* CONECT H5 1 C5 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 END HET RTP 44 HETNAM RTP RIBAVIRIN TRIPHOSPHATE FORMUL RTP C8 H15 N4 O14 P3 RESIDUE RTR 49 CONECT N29 2 H29 C28 CONECT C28 3 N29 N30 C27 CONECT N30 3 C28 1H30 2H30 CONECT C27 3 C28 C26 C25 CONECT C26 3 C27 H26 C24 CONECT C24 3 C26 H24 C22 CONECT C22 3 C24 C23 C21 CONECT C23 3 C22 H23 C25 CONECT C25 3 C27 C23 H25 CONECT C21 4 C22 1H21 2H21 N19 CONECT N19 3 C21 C16 C17 CONECT C16 3 N19 O20 C12 CONECT O20 1 C16 CONECT C12 4 C16 1H12 2H12 N7 CONECT N7 3 C12 C13 S4 CONECT C13 4 N7 1H13 2H13 C17 CONECT C17 4 N19 C13 1H17 2H17 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 H3 C6 CONECT C6 3 C3 C5 C11 CONECT C5 3 C6 S2 C10 CONECT S2 2 C1 C5 CONECT C10 3 C5 H10 C14 CONECT C14 3 C10 CL C15 CONECT CL 1 C14 CONECT C15 3 C14 H15 C11 CONECT C11 3 C6 C15 H11 CONECT H29 1 N29 CONECT 1H30 1 N30 CONECT 2H30 1 N30 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H25 1 C25 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H17 1 C17 CONECT 2H17 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- HETNAM 2 RTR OXOPIPERAZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE FORMUL RTR C20 H19 N4 O3 CL1 S2 RESIDUE RU 1 CONECT RU 0 END HET RU 1 HETNAM RU RUTHENIUM ION FORMUL RU RU1 3+ RESIDUE RU7 27 CONECT C10 1 C8 CONECT C8 4 C10 C9 C4 H8 CONECT C9 10 C8 1H9 2H9 3H9 1H10 2H10 3H10 1H7 2H7 3H7 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 1 C1 CONECT RU1 8 C4 C5 C6 C3 C2 C1 CL1 CL2 CONECT CL1 1RU1 CONECT CL2 1RU1 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C9 CONECT 2H10 1 C9 CONECT 3H10 1 C9 CONECT H8 1 C8 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C9 CONECT 2H7 1 C9 CONECT 3H7 1 C9 END HET RU7 27 HETNAM RU7 PARA-CYMENE RUTHENIUM CHLORIDE FORMUL RU7 C10 H14 CL2 RU1 RESIDUE RUA 67 CONECT C38 4 C17 1H38 2H38 3H38 CONECT C17 3 C38 C18 C16 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 N14 C20 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 N14 H15 CONECT N14 3 C19 C15 RU CONECT RU 6 N14 N25 N2 N13 N26 N37 CONECT N25 3RU C24 C20 CONECT C24 3 N25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C20 3 C19 N25 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C23 C21 C39 CONECT C39 4 C22 1H39 2H39 3H39 CONECT N2 3RU C3 C7 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C7 3 N2 C6 C8 CONECT C6 3 C5 C7 H6 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 3RU C8 C12 CONECT N26 3RU C27 C31 CONECT C27 3 N26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C31 3 N26 C30 C32 CONECT C30 3 C29 C31 H30 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 3RU C32 C36 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 1 C38 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H21 1 C21 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 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 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 END HET RUA 67 HETNAM RUA (4'-METHYL-2,2'BIPYRIDINE)BIS(2,2'-BIPYRIDINE) FORMUL RUA C32 H28 N6 RU1 RESIDUE RUB 30 CONECT C1 4 C2 O1 1H1 2H1 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 1H5 2H5 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 2HOP CONECT O3P 2 P1 3HOP CONECT O4P 1 P2 CONECT O5P 2 P2 5HOP CONECT O6P 2 P2 6HOP CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 5HOP 1 O5P CONECT 6HOP 1 O6P END HET RUB 30 HETNAM RUB RIBULOSE-1,5-DIPHOSPHATE FORMUL RUB C5 H12 O11 P2 RESIDUE RUN 93 CONECT C1" 3 C2" C5' O1" CONECT O1" 1 C1" CONECT C2" 4 C1" C3" C4" H2" CONECT C3" 4 C2" 1H3" 2H3" 3H3" CONECT C4" 4 C2" 1H4" 2H4" 3H4" 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 1H2 2H2 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 N5 CB H4 CONECT N5 3 C4 C6 HN5 CONECT C6 3 N5 C7 O6 CONECT O6 1 C6 CONECT C7 4 C6 N8 C10 H7 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 OC O9 CONECT O9 1 C9 CONECT C10 4 C7 C11 C12 H10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT C12 4 C10 1H12 2H12 3H12 CONECT CA 4 C1 C1A 1HA 2HA 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 1HB 2HB 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 1HC 2HC 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 C2" CONECT 1H3" 1 C3" CONECT 2H3" 1 C3" CONECT 3H3" 1 C3" CONECT 1H4" 1 C4" CONECT 2H4" 1 C4" CONECT 3H4" 1 C4" CONECT HN1 1 N1' CONECT H4' 1 C4' CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 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 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT 1HC 1 CC CONECT 2HC 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- HETNAM 2 RUN VALYL]AMINO-3-PHENYLPENTYL]-4(5)-(2-METHYLPROPIONYL) HETNAM 3 RUN IMIDAZOLE FORMUL RUN C38 H46 N4 O5 RESIDUE RUP 73 CONECT C1 4 C6 C2 C5 H1 CONECT C6 4 C1 C9 1H6 2H6 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 1H28 2H28 CONECT C29 4 C28 C30 1H29 2H29 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 1H15 2H15 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 1H25 2H25 CONECT N24 2 C23 H24 CONECT C18 3 C16 C19 H18 CONECT C8 4 C9 C7 1H8 2H8 CONECT C11 4 C9 C4 1H11 2H11 CONECT C4 4 C11 C5 C3 H4 CONECT C5 4 C1 C4 1H5 2H5 CONECT C3 4 C4 C7 1H3 2H3 CONECT C2 4 C1 C7 1H2 2H2 CONECT C7 4 C8 C3 C2 H7 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H4 1 C4 CONECT H1 1 C1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H10 1 N10 CONECT H13 1 N13 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 N24 CONECT 1H25 1 N25 CONECT 2H25 1 N25 CONECT H27 1 N27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 END HET RUP 73 HETNAM RUP (R)-2-(3-ADAMANTAN-1-YL-UREIDO)-3-(3-CARBAMIMIDOYL- HETNAM 2 RUP PHENYL)-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 C3 O2 CONECT O2 2 C2 C16 CONECT C3 3 C2 C9 O3 CONECT O3 1 C3 CONECT C4 3 C5 O4 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 C15 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 O6 CONECT O6 2 C12 HO6 CONECT C13 3 C12 C14 O7 CONECT O7 2 C13 HO7 CONECT C14 3 C13 C15 H2 CONECT C15 3 C10 C14 H1 CONECT C16 4 O2 H16 O11 C17 CONECT C17 4 C16 C18 H17 O8 CONECT O8 2 C17 HO8 CONECT C18 4 C17 C19 H18 O9 CONECT O9 2 C18 HO9 CONECT C19 4 C18 C20 H19 O10 CONECT O10 2 C19 H10 CONECT C20 4 C19 O11 H20 C21 CONECT C21 4 C20 1H21 2H21 O12 CONECT O11 2 C16 C20 CONECT C22 4 O12 H22 O16 C23 CONECT O12 2 C21 C22 CONECT C23 4 C22 C24 H23 O13 CONECT O13 2 C23 H13 CONECT C24 4 C23 C25 H24 O14 CONECT O14 2 C24 H14 CONECT C25 4 C24 C26 H25 O15 CONECT O15 2 C25 H15 CONECT C26 4 C25 O16 H26 C27 CONECT C27 4 C26 1H27 2H27 3H27 CONECT O16 2 C22 C26 CONECT HO5 1 O5 CONECT H5 1 C5 CONECT HO4 1 O4 CONECT H16 1 C16 CONECT H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H22 1 C22 CONECT H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT H25 1 C25 CONECT H15 1 O15 CONECT H24 1 C24 CONECT H14 1 O14 CONECT H23 1 C23 CONECT H13 1 O13 CONECT H19 1 C19 CONECT H10 1 O10 CONECT H18 1 C18 CONECT HO9 1 O9 CONECT H17 1 C17 CONECT HO8 1 O8 CONECT H7 1 C7 CONECT H1 1 C15 CONECT H2 1 C14 CONECT HO7 1 O7 CONECT HO6 1 O6 CONECT H11 1 C11 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- HETSYN 3 RUT GLUCOPYRANOSIDE HETNAM RUT RUTIN FORMUL RUT C27 H30 O16 RESIDUE RVP 34 CONECT P 4 O1P O2P O3P O5* CONECT O1P 2 P 1HOP CONECT O2P 2 P 2HOP CONECT O3P 1 P CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* O3* C2* H3* CONECT O3* 2 C3* 3HO* CONECT C2* 4 C3* O2* C1* H2* CONECT O2* 2 C2* 2HO* 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 1HN 2HN CONECT N4 2 N9 C5 CONECT 1HN 1 N1 CONECT 2HN 1 N1 CONECT HC8 1 C8 CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HO* 1 O2* CONECT 3HO* 1 O3* CONECT 1HOP 1 O1P CONECT 2HOP 1 O2P 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 1H3C 2H3C CONECT C4 3 C3 C5 O3 CONECT C5 4 C4 1H5C 2H5C 3H5C 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 H15 1 C15 CONECT H2 1 C2 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT 3H5C 1 C5 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H4 1 O4 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 END HET RWF 39 HETNAM RWF R-WARFARIN FORMUL RWF C19 H16 O4 RESIDUE RWJ 52 CONECT C51 4 C52 C55 CP 1H51 CONECT C52 4 C51 C53 1H52 2H52 CONECT C53 4 C52 C54 1H53 2H53 CONECT C54 4 C53 C55 1H54 2H54 CONECT C55 4 C51 C54 1H55 2H55 CONECT CP 3 C51 OP N CONECT OP 1 CP CONECT N 3 CP CA 1NH CONECT CA 4 N CB C 1HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG NE 1HD 2HD CONECT NE 3 CD CZ 1HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ 1HN1 CONECT NH2 3 CZ 1HN2 2HN2 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 1H63 CONECT C64 3 C63 C65 1H64 CONECT C65 3 C64 C66 1H65 CONECT C66 3 C61 C65 1H66 CONECT C 3 CA O C5 CONECT 1HN1 1 NH1 CONECT 1HN2 1 NH2 CONECT 2HN2 1 NH2 CONECT 1HE 1 NE CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HA 1 CA CONECT 1NH 1 N CONECT 1H51 1 C51 CONECT 1H55 1 C55 CONECT 2H55 1 C55 CONECT 1H54 1 C54 CONECT 2H54 1 C54 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT 1H66 1 C66 CONECT 1H65 1 C65 CONECT 1H64 1 C64 CONECT 1H63 1 C63 END HET RWJ 52 HETSYN RWJ RWJ-51084 HETNAM RWJ CYCLOPENTANECARBOXYLIC ACID [1-(BENZOTHIAZOLE-2- HETNAM 2 RWJ CARBONYL)-4-GUANIDINO-BUTYL]-AMIDE FORMUL RWJ C19 H25 N5 O2 S1 RESIDUE RXP 93 CONECT N1 3 C11 1HN1 2HN2 CONECT N2 3 C1 C12 HN2 CONECT C1 4 N2 C2 C11 H1 CONECT C2 4 C1 C3 1H2 2H2 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 1H13 2H13 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 1H38 2H38 CONECT C39 4 C14 C38 1H39 2H39 CONECT C21 4 C20 P 1H21 2H21 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 1H23 2H23 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 1H31 2H31 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 H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 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 1HN1 1 N1 CONECT 2HN2 1 N1 CONECT HN2 1 N2 CONECT HN4 1 N4 CONECT H20 1 C20 CONECT H22 1 C22 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 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 H29 1 C29 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT HOP 1 O2P END HET RXP 93 HETNAM RXP 1-BENZYLOXYCARBONYLAMINO-2-PHENYL-ETHYL)-{2-[1- HETNAM 2 RXP CARBAMOYL-2-(1H-INDOL-3-YL)-ETHYLCARBAMOYL]-5-PHENYL- HETNAM 3 RXP PENTYL}-PHOSPHINIC 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 1H71 2H71 3H71 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 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 O23 C24 H23 CONECT O23 2 C23 HA CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 N20 C24 1H25 2H25 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H9 1 N9 CONECT 1H71 1 C71 CONECT 2H71 1 C71 CONECT 3H71 1 C71 CONECT H71 1 O71 CONECT H12 1 N12 CONECT H18 1 C18 CONECT H15 1 C15 CONECT H17 1 C17 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H23 1 C23 CONECT HA 1 O23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 END HET RYU 54 HETNAM RYU (2E,3S)-3-HYDROXY-5'-[(4-HYDROXYPIPERIDIN-1-YL) HETNAM 2 RYU SULFONYL]-3-METHYL-1,3-DIHYDRO-2,3'-BIINDOL-2'(1'H)-ONE FORMUL RYU C22 H23 N3 O5 S1 RESIDUE S 1 CONECT S 0 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 1H11 2H11 CONECT C14 4 C11 C17 1H14 2H14 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 1H23 2H23 3H23 CONECT C27 3 C17 C22 H27 CONECT C29 3 C1 C18 C30 CONECT C30 3 C29 C31 C41 CONECT C31 4 C30 C34 1H31 2H31 CONECT C34 4 C31 N37 1H34 2H34 CONECT N37 3 C34 C38 C44 CONECT C38 4 N37 C41 1H38 2H38 CONECT C41 4 C30 C38 1H41 2H41 CONECT C44 3 N37 O45 C46 CONECT O45 1 C44 CONECT C46 4 C44 C49 1H46 2H46 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 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H20 1 C20 CONECT H27 1 C27 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H46 1 C46 CONECT 2H46 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] HETNAM 2 S01 CYCLOHEPTA[1,2-B]PYRIDIN-11-YLIDENE)-PIPERIDIN-1-YL]- HETNAM 3 S01 2-PYRIDIN-4-YL-ETHANONE FORMUL S01 C27 H26 N3 O1 CL1 RESIDUE S02 57 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* CA* 1H5* 2H5* CONECT CA* 4 C5* OB* 1HA 2HA CONECT OB* 2 CA* C1A CONECT C1A 4 OB* C6A C2A H1A CONECT C6A 4 C1A C5A 1H6A 2H6A CONECT C2A 4 C1A C3A 1H2A 2H2A CONECT C3A 4 C2A C4A 1H3A 2H3A CONECT C4A 3 C3A C7A C5A CONECT C7A 3 C4A C7B H7A CONECT C5A 4 C6A C4A 1H5A 2H5A CONECT C1B 4 C6B C2B OC* H1B CONECT C6B 4 C1B C5B 1H6B 2H6B CONECT C2B 4 C1B C3B 1H2B 2H2B CONECT C3B 4 C2B C4B 1H3B 2H3B CONECT C4B 3 C3B C7B C5B CONECT C7B 3 C7A C4B H7B CONECT C5B 4 C6B C4B 1H5B 2H5B CONECT OC* 2 C1B CD* CONECT CD* 4 OC* C3* 1HD* 2HD* CONECT C3* 4 CD* O3* 1H3* 2H3* CONECT O3* 2 C3* HO3* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 1HA 1 CA* CONECT 2HA 1 CA* CONECT H1A 1 C1A CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 1H3A 1 C3A CONECT 2H3A 1 C3A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 1H6A 1 C6A CONECT 2H6A 1 C6A CONECT H7A 1 C7A CONECT H1B 1 C1B CONECT 1H2B 1 C2B CONECT 2H2B 1 C2B CONECT 1H3B 1 C3B CONECT 2H3B 1 C3B CONECT 1H5B 1 C5B CONECT 2H5B 1 C5B CONECT 1H6B 1 C6B CONECT 2H6B 1 C6B CONECT H7B 1 C7B CONECT 1HD* 1 CD* CONECT 2HD* 1 CD* CONECT 1H3* 1 C3* CONECT 2H3* 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)- HETNAM 2 S02 CYCLOHEXYLIDENE]-ETHYLIDENE}-CYCLOHEXYLOXY) -ETHYL] HETNAM 3 S02 ESTER FORMUL S02 C18 H31 O7 P1 RESIDUE S03 59 CONECT N33 3 C1 1H33 2H33 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 1H17 2H17 3H17 CONECT C15 3 C10 C14 H15 CONECT C8 3 C9 N7 H8 CONECT C3 3 C2 N7 N4 CONECT N4 2 C5 C3 CONECT N7 3 C8 C3 C18 CONECT C18 3 N7 C23 C19 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 1H24 2H24 CONECT N26 3 C24 C31 C27 CONECT C27 4 N26 C28 1H27 2H27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C31 4 N26 C30 1H31 2H31 CONECT C30 4 C31 C29 1H30 2H30 CONECT C29 4 C28 C30 O32 H29 CONECT O32 2 C29 H32 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H8 1 C8 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H20 1 C20 CONECT H19 1 C19 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT H29 1 C29 CONECT H32 1 O32 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H5 1 C5 CONECT 1H33 1 N33 CONECT 2H33 1 N33 END HET S03 59 HETNAM S03 1-{4-[4-AMINO-5-(3-METHOXYPHENYL)-7H-PYRROLO[2,3-D] HETNAM 2 S03 PYRIMIDIN-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 1H2 2H2 CONECT C3 4 C2 C1 O6 H3 CONECT O6 2 C3 HO6 CONECT C1 4 C3 1H1 2H1 3H1 CONECT O13 2 P1 H13 CONECT O14 1 P1 CONECT O15 2 P1 H15 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H3 1 C3 CONECT HO6 1 O6 CONECT 1H2 1 C2 CONECT 2H2 1 C2 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 1H12 2H12 CONECT C13 4 C12 1H13 2H13 3H13 CONECT N9 3 C10 C8 H9 CONECT C8 4 N9 C7 1H8C 2H8C CONECT C7 4 C8 C6 2H7C 1H7C CONECT C6 4 C7 N5 1H6C 2H6C 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 1H2C 2H2C CONECT C1 4 C2 1H1C 2H1C 3H1C CONECT H9 1 N9 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT H5 1 N5 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 3H1C 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 1H13 2H13 3H13 CONECT C14 4 C12 1H14 2H14 3H14 CONECT C15 4 N4 C16 1H15 2H15 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 1HA 2HA CONECT O22 2 CA C23 CONECT C23 3 O22 N24 O25 CONECT N24 3 C23 1H24 2H24 CONECT O25 1 C23 CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT 1H24 1 N24 CONECT 2H24 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 N4 O2 CL2 S1 RESIDUE S14 56 CONECT C1 3 C2 N9 N6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C14 C5 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 N30 C26 H25 CONECT C26 3 C25 N27 O32 CONECT N27 3 C26 C43 C46 CONECT C28 3 C24 O33 N34 CONECT N30 3 C25 1H30 2H30 CONECT O32 1 C26 CONECT O33 1 C28 CONECT N34 3 C28 C39 C35 CONECT C35 4 N34 1H35 2H35 3H35 CONECT C39 4 N34 1H39 2H39 3H39 CONECT C43 4 N27 C44 1H43 2H43 CONECT C44 4 C43 C45 F53 H44 CONECT C45 4 C44 C46 1H45 2H45 CONECT C46 4 N27 C45 1H46 2H46 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 1H30 1 N30 CONECT 2H30 1 N30 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H46 1 C46 CONECT 2H46 1 C46 END HET S14 56 HETNAM S14 6-(4-{(1S,2S)-2-AMINO-1-[(DIMETHYLAMINO)CARBONYL]-3- HETNAM 2 S14 [(3S)-3-FLUOROPYRROLIDIN-1-YL]-3-OXOPROPYL}PHENYL)-1H- HETNAM 3 S14 [1,2,4]TRIAZOLO[1,5-A]PYRIDIN-4-IUM FORMUL S14 C22 H25 N6 O2 F1 RESIDUE S1A 81 CONECT C1 3 O1 O18 C2 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 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C25 O18 H17 CONECT C19 4 C2 1H19 2H19 3H19 CONECT C20 4 O4 1H20 2H20 3H20 CONECT C21 4 C6 1H21 2H21 3H21 CONECT C22 4 C8 1H22 2H22 3H22 CONECT C23 4 O11 1H23 2H23 3H23 CONECT C24 4 O12 1H24 2H24 3H24 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 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT H4 1 C4 CONECT H3 1 O3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HA 1 O5 CONECT H7 1 C7 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT H26 1 C26 CONECT H30 1 C30 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET S1A 81 HETNAM S1A SORAPHEN A FORMUL S1A C29 H44 O8 RESIDUE S1H 65 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 OG 1HB 2HB CONECT OG 2 CB S1 CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HXT 1 OXT CONECT C1 4 C2 S1 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 1H16 2H16 3H16 CONECT S1 4 OG C1 O1S O2S CONECT O1S 1 S1 CONECT O2S 1 S1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 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 1H39 2H39 CONECT C38 4 C39 C37 C15 H38 CONECT C15 4 C38 C14 C16 H15 CONECT C16 3 C15 C21 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C22 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 O O1 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 1H12 2H12 CONECT C37 3 C38 O7 N3 CONECT O7 1 C37 CONECT N3 3 C37 C31 HN3 CONECT C31 4 N3 C36 C30 C32 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C33 C35 1H34 2H34 CONECT C35 4 C34 C36 1H35 2H35 CONECT C36 4 C31 C35 1H36 2H36 CONECT C30 3 C31 O6 N2 CONECT O6 1 C30 CONECT N2 3 C30 C27 HN2 CONECT C27 4 N2 C26 C28 H27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 3 C28 O5 N1 CONECT N1 3 C29 1HN1 2HN1 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 1H25 2H25 CONECT C11 4 C12 C25 C10 H11 CONECT C10 4 C11 C 1H10 2H10 CONECT C 3 C10 C8 C1 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 1H39 1 C39 CONECT 2H39 1 C39 CONECT H38 1 C38 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H22 1 C22 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT HN3 1 N3 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HN 1 N CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 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 CONECT HN2 1 N2 CONECT H27 1 C27 END HET S1S 101 HETNAM S1S 2-(4-((9S,10S,14S,Z)-18-(2-AMINO-2-OXOETHYL)-9- HETNAM 2 S1S (CARBOXYMETHYL)-14-(NAPHTHALEN-1-YLMETHYL)-8,17,20- HETNAM 3 S1S TRIOXO-7,16,19-TRIAZASPIRO[5.14]ICOS-11-EN-10-YL) HETNAM 4 S1S PHENYL)MALONIC ACID FORMUL S1S C41 H46 N4 O10 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 1H9 2H9 3H9 CONECT N10 3 P7 C11 C18 CONECT C11 4 N10 C12 1H11 2H11 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 1H7 2H7 CONECT C8 4 C7 C10 C23 H8 CONECT C10 4 C8 1H10 2H10 3H10 CONECT C23 4 C8 1H23 2H23 3H23 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 END HET S27 53 HETNAM S27 N-[[2-METHYL-4-HYDROXYCARBAMOYL]BUT-4-YL-N]-BENZYL-P- HETNAM 2 S27 [PHENYL]-P-[METHYL]PHOSPHINAMID FORMUL S27 C20 H27 N2 O3 P1 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 1HB 2HB CONECT SG 2 CB CD CONECT CD 4 SG CE 1HD 2HD CONECT CE 4 CD B 1HE 2HE 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 1HB 1 CB CONECT 2HB 1 CB CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT HO3 1 O3 CONECT HO2 1 O2 CONECT HO1 1 O1 END HET S2C 26 HETNAM S2C S-2-(BORONOETHYL)-L-CYSTEINE FORMUL S2C C5 H13 N1 O5 B1 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 1H5M 2H5M 3H5M CONECT N3 3 C4 C2 H3 CONECT S2 1 C2 CONECT C2 3 N3 S2 N1 CONECT C5* 4 C4* O5* 1H5* 2H5* CONECT O5* 2 C5* P CONECT P 4 O5* O3P O2P O1P CONECT O2P 2 P 2HOP CONECT O1P 1 P CONECT C4* 4 C5* C3* O4* H4* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* C2* N1 H1* CONECT N1 3 C6 C2 C1* CONECT C2* 4 C1* O2* C3* H2* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H3T CONECT O2* 2 C2* CA* CONECT CA* 4 O2* CB* 1HA* 2HA* CONECT CB* 4 CA* OC* 1HB* 2HB* CONECT OC* 2 CB* CD* CONECT CD* 4 OC* 1HD* 2HD* 3HD* CONECT O3P 2 P 3HOP CONECT 1HD* 1 CD* CONECT 2HD* 1 CD* CONECT 3HD* 1 CD* CONECT 1HB* 1 CB* CONECT 2HB* 1 CB* CONECT 1HA* 1 CA* CONECT 2HA* 1 CA* CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT H1* 1 C1* CONECT H6 1 C6 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT H3 1 N3 END HET S2M 47 HETNAM S2M 2'-O-[2-(METHOXY)ETHYL]-2-THIOTHYMIDINE-5'- HETNAM 2 S2M MONOPHOSPHATE 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 1H6 2H6 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 HO7 1 O7 CONECT HO8 1 O8 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H3 1 C3 END HET S3P 27 HETNAM S3P SHIKIMATE-3-PHOSPHATE FORMUL S3P C7 H11 O8 P1 RESIDUE S4C 35 CONECT N1 3 C1* C6 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C1* 4 N1 S4* C2* H1* CONECT C4 3 N3 C5 N4 CONECT N4 3 C4 1H4 2H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C2* 4 C1* O2* H1 C3* CONECT O2* 2 C2* H2* CONECT C3* 4 C2* H3* O3* C4* CONECT O3* 2 C3* H2 CONECT C4* 4 C3* H4* S4* C5* CONECT S4* 2 C1* C4* CONECT O1P 2 P H1P CONECT C5* 4 C4* 1H5* 2H5* O5* CONECT O5* 2 C5* P CONECT O2P 2 P H2P CONECT P 4 O1P O5* O2P O3P CONECT O3P 1 P CONECT H2* 1 O2* CONECT H1 1 C2* CONECT H3* 1 C3* CONECT H2 1 O3* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H6 1 C6 CONECT H5 1 C5 CONECT 1H4 1 N4 CONECT 2H4 1 N4 CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H1P 1 O1P CONECT H2P 1 O2P 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 1HA 2HA CONECT N 3 CA 1HN 2HN CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB SD 1HG 2HG CONECT SD 4 CG CE C5* HSD CONECT CE 4 SD 1HE 2HE 3HE CONECT C5* 4 SD C4* 1H5* 2H5* CONECT C4* 4 C5* C3* O4* 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* C4 C8 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 1HN6 2HN6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT HSD 1 SD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 3HE 1 CE CONECT 1H5* 1 C5* CONECT 2H5* 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 1HN6 1 N6 CONECT 2HN6 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 O1P O2P O3P O5' CONECT O1P 2 P 1HOP CONECT O2P 2 P 2HOP CONECT O3P 1 P CONECT O5' 2 P C5' CONECT S4 1 C4 CONECT C5' 4 O5' C4' 1H5' 2H5' 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 1HOP 1 O1P CONECT 2HOP 1 O2P CONECT 1H5' 1 C5' CONECT 2H5' 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 1H1 2H1 3H1 CONECT O4 2 C1 C4A CONECT C4A 3 O4 C3A C5A CONECT C3A 3 C4A C2A H3A CONECT C2A 3 C3A C1A CL CONECT CL 1 C2A CONECT C1A 3 C2A O1 C6A CONECT C6A 3 C1A C5A H6A CONECT C5A 3 C4A C6A H5A CONECT O1 2 C1A C6B CONECT C6B 4 O1 C5B 1H6B 2H6B CONECT C5B 4 C6B C4B 1H5B 2H5B CONECT C4B 4 C5B C3B 1H4B 2H4B CONECT C3B 4 C4B C2B 1H3B 2H3B CONECT C2B 4 C3B C1B 1H2B 2H2B CONECT C1B 4 C2B N1 1H1B 2H1B 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H3A 1 C3A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT 1H1B 1 C1B CONECT 2H1B 1 C1B CONECT 1H2B 1 C2B CONECT 2H2B 1 C2B CONECT 1H3B 1 C3B CONECT 2H3B 1 C3B CONECT 1H4B 1 C4B CONECT 2H4B 1 C4B CONECT 1H5B 1 C5B CONECT 2H5B 1 C5B CONECT 1H6B 1 C6B CONECT 2H6B 1 C6B 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 N2 O2 CL1 RESIDUE S58 37 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 N1 C11 CONECT C3 3 C1 N2 C4 CONECT C4 4 C3 F1 F2 F3 CONECT C5 3 N1 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 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 1HN3 2HN3 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 1HN3 1 N3 CONECT 2HN3 1 N3 END HET S58 37 HETNAM S58 1-PHENYLSULFONAMIDE-3-TRIFLUOROMETHYL-5- HETNAM 2 S58 PARABROMOPHENYLPYRAZOLE FORMUL S58 C16 H11 N3 O2 BR1 F3 S1 RESIDUE S5H 68 CONECT C1 4 C2 C10 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 CH1 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 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 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C19 4 C10 1H19 2H19 3H19 CONECT C20 3 C17 C21 O20 CONECT O20 1 C20 CONECT C21 4 C20 1H21 2H21 3H21 CONECT CH1 3 O3 OH1 CH2 CONECT OH1 1 CH1 CONECT CH2 4 CH1 CH3 1HH2 2HH2 CONECT CH3 4 CH2 CH4 1HH3 2HH3 CONECT CH4 3 CH3 OH4 OH5 CONECT OH4 1 CH4 CONECT OH5 2 CH4 5HOH CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1HH2 1 CH2 CONECT 2HH2 1 CH2 CONECT 1HH3 1 CH3 CONECT 2HH3 1 CH3 CONECT 5HOH 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 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 1H2* 2H2* 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 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 O1 C2 1H1 2H1 CONECT C2 4 C1 O2 C3 H2 CONECT C3 4 C2 O3 C4 H3 CONECT C4 4 C3 O4 C5 H4 CONECT C5 4 C4 O5 C6 H5 CONECT C6 4 C5 O6 1H6 2H6 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 HO1 1 O1 CONECT 1H1 1 C1 CONECT 2H1 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 1H6 1 C6 CONECT 2H6 1 C6 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 21 CONECT C1 4 C2 O7 1H1 2H1 CONECT C2 4 C1 O5 C3 HC2 CONECT C3 3 C2 O6 C4 CONECT C4 4 C3 P8 1H4 2H4 CONECT O5 2 C2 HO5 CONECT O6 1 C3 CONECT O7 2 C1 P12 CONECT P8 4 C4 O9 O10 O11 CONECT O9 1 P8 CONECT O10 1 P8 CONECT O11 1 P8 CONECT P12 4 O7 O13 O14 O15 CONECT O13 1 P12 CONECT O14 1 P12 CONECT O15 1 P12 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT HC2 1 C2 CONECT HO5 1 O5 END HET S70 21 HETNAM S70 3-HYDROXY-2-OXO-4-PHOPHONOXY- BUTYL)-PHOSPHONIC ACID FORMUL S70 C4 H6 O9 P2 RESIDUE S80 66 CONECT C10 3 O4 N3 C5 CONECT O4 1 C10 CONECT N3 3 C10 C9 C18 CONECT C9 4 N3 C8 1H9 2H9 CONECT C8 4 C9 C7 1H8 2H8 CONECT C7 4 C8 C6 1H7 2H7 CONECT C6 4 C7 C5 1H6 2H6 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 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 O5 1H13 2H13 CONECT O5 2 C13 HO5 CONECT C14 4 C3 C15 1H14 2H14 CONECT C15 4 C14 C17 C16 H15 CONECT C17 4 C15 1H17 2H17 3H17 CONECT C16 4 C15 1H16 2H16 3H16 CONECT O3 1 C4 CONECT C18 4 N3 C19 1H18 2H18 CONECT C19 4 C18 O6 1H19 2H19 CONECT O6 2 C19 C20 CONECT C20 4 O6 1H20 2H20 3H20 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 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 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT HO5 1 O5 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H15 1 C15 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 END HET S80 66 HETSYN S80 A DISUBSTITUTED SUCCINYL CAPROLACTAM HYDROXYMATE MMP3 HETSYN 2 S80 INHIBITOR HETNAM S80 N1-HYDROXY-2-(3-HYDROXY-PROPYL)-3-ISOBUTYL-N4-[1-(2- HETNAM 2 S80 METHOXY-ETHYL)-2-OXO-AZEPAN-3-YL]-SUCCINAMIDE FORMUL S80 C20 H37 N3 O6 RESIDUE SA1 41 CONECT C1 4 C20 O2 1H1 2H1 CONECT O2 2 C1 C3 CONECT C3 4 O2 C9 C5 C4 CONECT C4 4 C3 1H4 2H4 3H4 CONECT C5 4 C3 C6 C20 H5 CONECT C6 3 C5 N8 O7 CONECT O7 1 C6 CONECT N8 3 C6 C9 HN8 CONECT C9 4 C3 N8 C10 C18 CONECT C10 4 C9 O17 C11 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 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C11 C15 1H16 2H16 CONECT O17 2 C10 HO17 CONECT C18 3 C9 O19 H18 CONECT O19 1 C18 CONECT C20 4 C1 C5 1H20 2H20 CONECT HO17 1 O17 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT HN8 1 N8 CONECT H5 1 C5 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT H18 1 C18 END HET SA1 41 HETNAM SA1 (3AR,6R,6AS)-6-((S)-((S)-CYCLOHEX-2-ENYL)(HYDROXY) HETNAM 2 SA1 METHYL)-6A-METHYL-4-OXO-HEXAHYDRO-2H-FURO[3,2-C] HETNAM 3 SA1 PYRROLE-6-CARBALDEHYDE FORMUL SA1 C15 H21 N1 O4 RESIDUE SA2 43 CONECT O23 2HO23 C20 CONECT C20 3 O23 O22 C19 CONECT O22 1 C20 CONECT C19 4 C20 1H19 2H19 C18 CONECT C18 4 C19 1H18 2H18 C17 CONECT C17 4 C18 1H17 2H17 C16 CONECT C16 3 C17 O24 O15 CONECT O24 1 C16 CONECT O15 2 C16 C14 CONECT C14 4 O15 1H14 2H14 C2 CONECT C2 4 C14 S1 C21 C3 CONECT S1 3 C2 O12 O13 CONECT O13 2 S1 HO13 CONECT O12 1 S1 CONECT C21 4 C2 1H21 2H21 3H21 CONECT C3 4 C2 H3 N4 C9 CONECT C9 3 C3 O11 O10 CONECT O10 2 C9 HO10 CONECT O11 1 C9 CONECT N4 3 C3 HN4 C5 CONECT C5 3 N4 2H5 C6 CONECT C6 3 C5 2H6 C7 CONECT C7 3 C6 H7 O8 CONECT O8 1 C7 CONECT HO23 1 O23 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT HO13 1 O13 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT 2H5 1 C5 CONECT 2H6 1 C6 CONECT H7 1 C7 CONECT HO10 1 O10 END HET SA2 43 HETSYN SA2 4-AZA-5-CARBOXY-6-SULFENATE-6-METHYL-8-OXA-9-OXO-TRIS- HETSYN 2 SA2 2-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 C1 C5 CONECT C5 3 C6 H5 C4 CONECT C4 3 C5 H4 C3 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 C10 C15 CONECT C15 3 C11 C18 C14 CONECT C18 3 C15 O37 N17 CONECT O37 1 C18 CONECT N17 3 C18 H17 C16 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 C25 C20 CONECT C20 3 C21 N19 C22 CONECT N19 3 C20 H19 C12 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 O2 C22 CONECT C22 3 C20 C23 H22 CONECT O2 2 C23 HO2 CONECT C31 4 N9 H31 O5 C32 CONECT C32 4 C31 C33 H32 O32 CONECT O32 2 C32 H6 CONECT C33 4 C32 C34 H33 O33 CONECT O33 2 C33 H3 CONECT C34 4 C33 C35 H34 O34 CONECT O34 2 C34 H2 CONECT C35 4 C34 O5 H35 C36 CONECT C36 4 C35 1H36 2H36 O36 CONECT O36 2 C36 H36 CONECT O5 2 C31 C35 CONECT HO2 1 O2 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H19 1 N19 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H17 1 N17 CONECT H31 1 C31 CONECT H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT H36 1 O36 CONECT H34 1 C34 CONECT H2 1 O34 CONECT H33 1 C33 CONECT H3 1 O33 CONECT H32 1 C32 CONECT H6 1 O32 CONECT H22 1 C22 END HET SA3 59 HETNAM SA3 2,10-DIHYDROXY-12-(BETA-D-GLUCOPYRANOSYL)-6,7,12,13- HETNAM 2 SA3 TETRAHYDROINDOLO[2,3-A]PYRROLO[3,4-C]CARBAZOLE-5,7- HETNAM 3 SA3 DIONE FORMUL SA3 C26 H21 N3 O9 RESIDUE SA8 50 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB ND 1HG 2HG CONECT ND 3 CG CE C5* CONECT CE 4 ND 1HE 2HE 3HE CONECT C5* 4 ND C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H2 CONECT C2* 4 C3* C1* O2* 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 C6 3 C5 N1 N6 CONECT N6 3 C6 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H3 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 3HE 1 CE CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT HO 1 O CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT H1 1 O2* CONECT H3* 1 C3* CONECT H2 1 O3* CONECT H8 1 C8 CONECT H3 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 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 1H9 2H9 3H9 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 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT HO8 1 O8 CONECT HO2 1 O2 END HET SAA 22 HETSYN SAA (S)-2-HYDROXY-2-PHENYLPROPIONIC ACID;(S)-ALPHA- HETSYN 2 SAA METHYLMANDELIC 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 N O7 CONECT O7 1 C7 CONECT N 3 C7 C1' HN CONECT C1' 4 N C2' 1H1' 2H1' CONECT C2' 4 C1' C3' 1H2' 2H2' CONECT C3' 4 C2' C4' 1H3' 2H3' CONECT C4' 4 C3' N4' 1H4' 2H4' CONECT N4' 3 C4' 1HN4 2HN4 CONECT S 4 C4 O1S O2S N3S CONECT O1S 1 S CONECT O2S 1 S CONECT N3S 3 S 1HN3 2HN3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN 1 N CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H4' 1 C4' CONECT 2H4' 1 C4' CONECT 1HN4 1 N4' CONECT 2HN4 1 N4' CONECT 1HN3 1 N3S CONECT 2HN3 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 1H2A 2H2A 3H2A CONECT OAC 1 C1A CONECT N 3 C1A CA HN 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 1HB 2HB CONECT OG 2 CB HOG CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT HN 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HOG 1 OG END HET SAC 19 HETNAM SAC N-ACETYL-SERINE FORMUL SAC C5 H9 N1 O4 RESIDUE SAD 70 CONECT AP 4AO1 AO2 AO5* C3 CONECT AO1 1AP CONECT AO2 2AP 2HOA CONECT AO5* 2AP AC5* CONECT AC5* 4AO5* AC4* AH51 AH52 CONECT AC4* 4AC5* AO4* AC3* AH4* CONECT AO4* 2AC4* AC1* CONECT AC3* 4AC4* AO3* AC2* AH3* CONECT AO3* 2AC3* AHO3 CONECT AC2* 4AC3* AO2* AC1* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC1* 4AO4* AC2* AN9 AH1* CONECT AN9 3AC1* AC8 AC4 CONECT AC8 3AN9 AN7 AH8 CONECT AN7 2AC8 AC5 CONECT AC5 3AN7 AC6 AC4 CONECT AC6 3AC5 AN6 AN1 CONECT AN6 3AC6 AH61 AH62 CONECT AN1 2AC6 AC2 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN9 AC5 AN3 CONECT C3 4AP NP 1H3 2H3 CONECT NP 4 C3 NO1 NO2 NO5* CONECT NO1 1NP CONECT NO2 2NP 2HON CONECT NO5* 2NP NC5* CONECT NC5* 4NO5* NC4* NH51 NH52 CONECT NC4* 4NC5* NO4* NC3* NH4* CONECT NO4* 2NC4* NC1* CONECT NC3* 4NC4* NO3* NC2* NH3* CONECT NO3* 2NC3* NHO3 CONECT NC2* 4NC3* NO2* NC1* NH2* CONECT NO2* 2NC2* NHO2 CONECT NC1* 4NO4* NC2* NC2 NH1* CONECT NC2 3NC1* NSE1 NN3 CONECT NN3 2NC2 NC4 CONECT NC4 3NN3 NC5 NC6 CONECT NC5 3NC4 NSE1 HN5 CONECT NSE1 2NC2 NC5 CONECT NC6 3NC4 NO6 NN6 CONECT NO6 1NC6 CONECT NN6 3NC6 NH61 NH62 CONECT 2HOA 1AO2 CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT AH4* 1AC4* CONECT AH3* 1AC3* CONECT AHO3 1AO3* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH1* 1AC1* CONECT AH8 1AC8 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH2 1AC2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 2HON 1NO2 CONECT NH51 1NC5* CONECT NH52 1NC5* CONECT NH4* 1NC4* CONECT NH3* 1NC3* CONECT NHO3 1NO3* CONECT NH2* 1NC2* CONECT NHO2 1NO2* CONECT NH1* 1NC1* CONECT HN5 1NC5 CONECT NH61 1NN6 CONECT NH62 1NN6 END HET SAD 70 HETNAM SAD BETA-METHYLENE-SELENAZOLE-4-CARBOXYAMIDE-ADENINE HETNAM 2 SAD DINUCLEOTIDE FORMUL SAD C20 H27 N7 O13 P2 SE1 RESIDUE SAE 68 CONECT AP 4AO1 AO2 AO5* O3 CONECT AO1 1AP CONECT AO2 2AP 2HOA CONECT AO5* 2AP AC5* CONECT AC5* 4AO5* AC4* AH51 AH52 CONECT AC4* 4AC5* AO4* AC3* AH4* CONECT AO4* 2AC4* AC1* CONECT AC3* 4AC4* AO3* AC2* AH3* CONECT AO3* 2AC3* AHO3 CONECT AC2* 4AC3* AO2* AC1* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC1* 4AO4* AC2* AN9 AH1* CONECT AN9 3AC1* AC8 AC4 CONECT AC8 3AN9 AN7 AH8 CONECT AN7 2AC8 AC5 CONECT AC5 3AN7 AC6 AC4 CONECT AC6 3AC5 AN6 AN1 CONECT AN6 3AC6 AH61 AH62 CONECT AN1 2AC6 AC2 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN9 AC5 AN3 CONECT O3 2AP NP CONECT NP 4 O3 NO1 NO2 NO5* CONECT NO1 1NP CONECT NO2 2NP 2HON CONECT NO5* 2NP NC5* CONECT NC5* 4NO5* NC4* NH51 NH52 CONECT NC4* 4NC5* NO4* NC3* NH4* CONECT NO4* 2NC4* NC1* CONECT NC3* 4NC4* NO3* NC2* NH3* CONECT NO3* 2NC3* NHO3 CONECT NC2* 4NC3* NO2* NC1* NH2* CONECT NO2* 2NC2* NHO2 CONECT NC1* 4NO4* NC2* NC2 NH1* CONECT NC2 3NC1* NSE1 NN3 CONECT NN3 2NC2 NC4 CONECT NC4 3NN3 NC5 NC6 CONECT NC5 3NC4 NSE1 HN5 CONECT NSE1 2NC2 NC5 CONECT NC6 3NC4 NO6 NN6 CONECT NO6 1NC6 CONECT NN6 3NC6 NH61 NH62 CONECT 2HOA 1AO2 CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT AH4* 1AC4* CONECT AH3* 1AC3* CONECT AHO3 1AO3* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH1* 1AC1* CONECT AH8 1AC8 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH2 1AC2 CONECT 2HON 1NO2 CONECT NH51 1NC5* CONECT NH52 1NC5* CONECT NH4* 1NC4* CONECT NH3* 1NC3* CONECT NHO3 1NO3* CONECT NH2* 1NC2* CONECT NHO2 1NO2* CONECT NH1* 1NC1* CONECT HN5 1NC5 CONECT NH61 1NN6 CONECT NH62 1NN6 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 C40 H1 C6 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 1H7C 2H7C 3H7C CONECT C8 4 N2 1H8C 2H8C 3H8C CONECT C9 4 N2 C10 C40 H9 CONECT C10 4 C9 1H10 2H10 3H10 CONECT C40 3 C1 C3 C9 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H4 1 O4 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 3H7C 1 C7 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 3H8C 1 C8 CONECT H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 END HET SAF 27 HETNAM SAF 3-[(1S)-1-(DIMETHYLAMINO)ETHYL]PHENOL FORMUL SAF C10 H15 N1 O1 RESIDUE SAH 46 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB SD 1HG 2HG 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* 1H5* 2H5* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT HXT 1 OXT CONECT 1H5* 1 C5* CONECT 2H5* 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 1HN6 1 N6 CONECT 2HN6 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 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB SE 1HG 2HG CONECT SE 2 CG C5* CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C5* 4SE C4* 1H5* 2H5* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT HXT 1 OXT CONECT 1H5* 1 C5* CONECT 2H5* 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 1HN6 1 N6 CONECT 2HN6 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 C1 O1' O2' CONECT O1' 1 C1' CONECT O2' 2 C1' 'HO2 CONECT C1 3 C1' C6 C2 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 1HN 2HN 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 1HB 2HB CONECT CG 4 CB SD 1HG 2HG CONECT SD 3 CG CE C5* CONECT CE 4 SD 1HE 2HE 3HE CONECT C5* 4 SD C4* 1H5* 2H5* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 3HE 1 CE CONECT 1H5* 1 C5* CONECT 2H5* 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 1HN6 1 N6 CONECT 2HN6 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 C2 C6 N1 CONECT N1 3 C1 1HN1 2HN1 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 O1 O2 N2 CONECT N2 3 S 1HN2 2HN2 CONECT O1 1 S CONECT O2 1 S CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 END HET SAN 19 HETNAM SAN SULFANILAMIDE FORMUL SAN C6 H8 N2 O2 S1 RESIDUE SAP 47 CONECT PG 4 O3B S1G O2G O3G CONECT S1G 1 PG CONECT O2G 2 PG 2HOG CONECT O3G 2 PG 3HOG CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PB PA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOG 1 O2G CONECT 3HOG 1 O3G CONECT 2HOB 1 O2B CONECT 2HOA 1 O2A CONECT 1H5* 1 C5* CONECT 2H5* 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 H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 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 HN CONECT CA 4 N C 1HA 2HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CN 4 N 1HN 2HN 3HN CONECT OXT 2 C HXT CONECT HN 1 N CONECT HXT 1 OXT CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1HN 1 CN CONECT 2HN 1 CN CONECT 3HN 1 CN 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) HETNAM 2 SAS AZO)BENZOIC ACID FORMUL SAS C18 H14 N4 O5 S1 RESIDUE SAZ 41 CONECT C01 4 N35 C03 C02 H01 CONECT C02 4 C01 C05 1H02 2H02 CONECT C03 4 C01 C07 1H03 2H03 CONECT C05 3 C02 C25 H05 CONECT C07 4 C03 C25 1H07 2H07 CONECT C08 3 C13 C09 H08 CONECT C09 4 C08 C10 1H09 2H09 CONECT C10 4 C09 N35 1H10 2H10 CONECT C13 3 C08 C16 C17 CONECT C16 4 C13 1H16 2H16 3H16 CONECT C17 4 C13 1H17 2H17 3H17 CONECT C25 3 C05 C07 C26 CONECT C26 4 C25 1H26 2H26 3H26 CONECT N35 4 C01 C10 C36 H35 CONECT C36 4 N35 1H36 2H36 3H36 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT H08 1 C08 CONECT 1H09 1 C09 CONECT 2H09 1 C09 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H35 1 N35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT H01 1 C01 CONECT 1H02 1 C02 CONECT 2H02 1 C02 CONECT H05 1 C05 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H07 1 C07 CONECT 2H07 1 C07 CONECT 1H03 1 C03 CONECT 2H03 1 C03 END HET SAZ 41 HETSYN SAZ (4S)-7-AZABISABOLENE; S-AZABISABOLENE HETNAM SAZ (1S)-N,4-DIMETHYL-N-(4-METHYLPENT-3-ENYL)CYCLOHEX-3- HETNAM 2 SAZ ENAMINIUM FORMUL SAZ C14 H26 N1 1+ RESIDUE SB 1 CONECT SB 0 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 C3 O2 CONECT O2 1 C2 CONECT C3 3 C2 C4 O3 CONECT O3 1 C3 CONECT C4 4 C3 C5 C26 C27 CONECT C5 4 C4 O6 1H5 2H5 CONECT O6 2 C5 C7 CONECT C7 3 O6 C8 O7 CONECT O7 1 C7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 O19 1H18 2H18 CONECT O19 2 C18 C20 CONECT C20 3 O19 C21 O20 CONECT O20 1 C20 CONECT C21 4 N1 C20 C22 H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 N1 C24 1H25 2H25 CONECT C26 4 C4 1H26 2H26 3H26 CONECT C27 4 C4 1H27 2H27 3H27 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 END HET SB1 70 HETNAM SB1 (21S)-1AZA-4,4-DIMETHYL-6,19-DIOXA-2,3,7,20- HETNAM 2 SB1 TETRAOXOBICYCLO[19.4.0] PENTACOSANE FORMUL SB1 C24 H39 N1 O6 RESIDUE SB2 43 CONECT O2 1 S1 CONECT C1 4 S1 1H1 2H1 3H1 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 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 N3 O1 F1 S1 RESIDUE SB3 68 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 N7 C3 H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 N7 1H6 2H6 CONECT N7 3 C2 C6 C8 CONECT O1 1 C1 CONECT O2 2 C1 C15 CONECT C8 3 N7 C9 O3 CONECT O3 1 C8 CONECT C9 3 C8 C10 O4 CONECT O4 1 C9 CONECT C10 4 C9 C11 C13 C14 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 1H12 2H12 3H12 CONECT C13 4 C10 1H13 2H13 3H13 CONECT C14 4 C10 1H14 2H14 3H14 CONECT C15 4 O2 C16 C24 H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 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 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 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 1H1 2H1 CONECT CA2 4 CA1 NA3 1H2 2H2 CONECT NA3 3 CA2 CA4 HN3 CONECT CA4 4 NA3 CA5 1H4 2H4 CONECT CA5 4 CA4 CA6 1H5 2H5 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 1HN7 2HN7 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 1H1 1 CA1 CONECT 2H1 1 CA1 CONECT 1H2 1 CA2 CONECT 2H2 1 CA2 CONECT HN3 1 NA3 CONECT 1H4 1 CA4 CONECT 2H4 1 CA4 CONECT 1H5 1 CA5 CONECT 2H5 1 CA5 CONECT H6 1 CA6 CONECT 1HN7 1 NC7 CONECT 2HN7 1 NC7 CONECT H2 1 CD2 CONECT HB1 1 CB1 CONECT HB2 1 CB2 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HC1 1 CC1 CONECT HC6 1 CC6 END HET SB4 44 HETSYN SB4 SB220025 HETNAM SB4 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4- HETNAM 2 SB4 PYRIMIDINYL)-IMIDAZOLE FORMUL SB4 C18 H19 N6 F1 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 1HN7 2HN7 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 1HCD 2HCD CONECT CE1 4 CD1 CE2 CE3 HCE1 CONECT CE2 4 CE1 CE3 1HC2 2HC2 CONECT CE3 4 CE1 CE2 1HC3 2HC3 CONECT 1HN7 1 NB7 CONECT 2HN7 1 NB7 CONECT HCA1 1 CA1 CONECT HCA3 1 CA3 CONECT HCA4 1 CA4 CONECT HCA6 1 CA6 CONECT HCC5 1 CC5 CONECT HCB1 1 CB1 CONECT HCB6 1 CB6 CONECT 1HCD 1 CD1 CONECT 2HCD 1 CD1 CONECT HCE1 1 CE1 CONECT 1HC3 1 CE3 CONECT 2HC3 1 CE3 CONECT 1HC2 1 CE2 CONECT 2HC2 1 CE2 END HET SB5 39 HETNAM SB5 4-(FLUOROPHENYL)-1-CYCLOPROPYLMETHYL-5-(2-AMINO-4- HETNAM 2 SB5 PYRIMIDINYL)IMIDAZOLE FORMUL SB5 C17 H16 N5 F1 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 1HCD 2HCD CONECT CE1 4 CD1 CE2 CE3 HCE1 CONECT CE2 4 CE1 CE3 1HE2 2HE2 CONECT CE3 4 CE1 CE2 1HE3 2HE3 CONECT HCB1 1 CB1 CONECT HCB3 1 CB3 CONECT HCB4 1 CB4 CONECT HCB6 1 CB6 CONECT HCA1 1 CA1 CONECT HCA3 1 CA3 CONECT HCA4 1 CA4 CONECT HCA6 1 CA6 CONECT HCC5 1 CC5 CONECT 1HCD 1 CD1 CONECT 2HCD 1 CD1 CONECT HCE1 1 CE1 CONECT 1HE2 1 CE2 CONECT 2HE2 1 CE2 CONECT 1HE3 1 CE3 CONECT 2HE3 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 N3 F1 RESIDUE SB7 28 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C7 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C3 C8 1H7 2H7 CONECT C8 4 C7 C11 1H8 2H8 CONECT C11 4 C8 N14 1H11 2H11 CONECT N14 3 C11 C24 O22 CONECT O22 2 N14 H22 CONECT C24 4 N14 O25 1H24 2H24 CONECT O25 2 C24 H25 CONECT H25 1 O25 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H22 1 O22 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 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 C6 C2 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O24 C5 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 C14 C10 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 1H25 2H25 CONECT C26 4 C25 N29 1H26 2H26 CONECT N29 3 C26 O32 C34 CONECT O32 2 N29 H32 CONECT C34 3 N29 O35 H34 CONECT O35 1 C34 CONECT H32 1 O32 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 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 C7 N2 C6 CONECT N2 2 C1 C3 CONECT C3 3 N2 C11 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 1H7 2H7 3H7 CONECT C11 4 C3 C12 1H11 2H11 CONECT C12 4 C11 C15 1H12 2H12 CONECT C15 4 C12 N18 1H15 2H15 CONECT N18 3 C15 O21 C23 CONECT O21 2 N18 H21 CONECT C23 3 N18 O24 H23 CONECT O24 1 C23 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H21 1 O21 CONECT H23 1 C23 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 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 1H7 2H7 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 1H23 2H23 CONECT C24 4 C23 C25 C26 H24 CONECT C25 4 C24 1H25 2H25 3H25 CONECT C26 4 C24 1H26 2H26 3H26 CONECT C19 4 C11 C20 1H19 2H19 CONECT C20 4 C19 C21 C22 H20 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C22 4 C20 1H22 2H22 3H22 CONECT O28 1 C12 CONECT O29 2 C15 HOT CONECT C16 4 C15 O17 1H16 2H16 CONECT O17 2 C16 C18 CONECT C18 4 O17 1H18 2H18 3H18 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT HNA 1 N10 CONECT H11 1 C11 CONECT HND 1 N13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT HOT 1 O29 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 END HET SBA 65 HETNAM SBA CARBOBENZYLOXY-(L)-LEUCINYL-(L)LEUCINYL HETNAM 2 SBA METHOXYMETHYLKETONE 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 1H10 2H10 CONECT C11 4 C10 C12 C25 H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 1H13 2H13 3H13 CONECT S14 4 C03 N15 O16 O17 CONECT N15 3 S14 1H15 2H15 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 1H15 1 N15 CONECT 2H15 1 N15 CONECT HC1 1 C01 CONECT HC2 1 C02 CONECT HC4 1 C04 CONECT HC5 1 C05 CONECT HN9 1 N09 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 N21 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 1H20 2H20 CONECT O21 1 C19 CONECT S22 4 C6 O23 O24 N25 CONECT O23 1 S22 CONECT O24 1 S22 CONECT N25 3 S22 1H25 2H25 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H17 1 N17 CONECT 1H20 1 N20 CONECT 2H20 1 N20 CONECT 1H25 1 N25 CONECT 2H25 1 N25 END HET SBC 37 HETSYN SBC 1-(4-SULFAMOYL-PHENYL)-1,4,5,6-TETRAHYDRO-BENZO- HETSYN 2 SBC DIPYRAZOLE-3-CARBOXYLIC ACID AMIDE HETNAM SBC 1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E] HETNAM 2 SBC INDAZOLE-3-CARBOXAMIDE FORMUL SBC C15 H12 N6 O3 S1 RESIDUE SBD 48 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA O3 1HB 2HB 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 1H11 2H11 CONECT C1 3 C11 C10 C2 CONECT C10 3 C1 C5 C9 CONECT C5 3 C10 C4 C6 CONECT C2 3 C1 C3 H2 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 1H16 2H16 3H16 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HXT 1 OXT CONECT HN3 1 N13 CONECT H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 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 N2 O6 B1 1- RESIDUE SBE 11 CONECT BD 3 OE3 OE2 OE1 CONECT OE1 2 BD CZ1 CONECT OE2 2 BD CZ2 CONECT OE3 2 BD HE3 CONECT CZ1 4 OE1 CZ2 2HZ1 3HZ1 CONECT CZ2 4 OE2 CZ1 2HZ2 3HZ2 CONECT HE3 1 OE3 CONECT 2HZ2 1 CZ2 CONECT 3HZ2 1 CZ2 CONECT 2HZ1 1 CZ1 CONECT 3HZ1 1 CZ1 END HET SBE 11 HETNAM SBE 1,3,2-DIOXABOROLAN-2-OL FORMUL SBE C2 H5 O3 B1 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 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 C5 O8 CONECT C4 4 C3 1H4 2H4 3H4 CONECT C5 4 C3 BR1 1H5 2H5 CONECT O8 2 C3 HO8 CONECT BR1 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT HO8 1 O8 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT HO6 1 O6 CONECT HO2 1 O2 CONECT HO3 1 O3 END HET SBH 29 HETNAM SBH (S)-4-BROMO-3-HYDROXY-3-METHYLBUTYL DIPHOSPHATE FORMUL SBH C5 H13 O8 BR1 P2 RESIDUE SBI 26 CONECT C1 3 C2 C11 F1 CONECT F1 1 C1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C10 O1 CONECT O1 2 C4 C5 CONECT C5 4 O1 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C9 N1 C10 CONECT C9 3 C7 N2 O3 CONECT O3 1 C9 CONECT N2 3 C9 C8 HN2 CONECT C8 3 N2 N1 O2 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 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 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 N2 O3 F1 RESIDUE SBL 48 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA O3 1HB 2HB 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 1H11 2H11 CONECT C1 3 C11 C10 C2 CONECT C10 3 C1 C5 C9 CONECT C5 3 C10 C4 C6 CONECT C2 3 C1 C3 H2 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 1H16 2H16 3H16 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HXT 1 OXT CONECT HN3 1 N13 CONECT H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 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 N2 O6 B1 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 1HN1 2HN1 CONECT C14 4 C9 1H14 2H14 3H14 CONECT C15 4 C11 1H15 2H15 3H15 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 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 2SB 1H1 CONECT O2 2SB 1H2 CONECT O3 2SB 1H3 CONECT 1H1 1 O1 CONECT 1H2 1 O2 CONECT 1H3 1 O3 END HET SBO 7 HETNAM SBO TRIHYDROXYANTIMONITE(III) FORMUL SBO H3 O3 SB1 RESIDUE SBP 28 CONECT BD 3 OE1 OE3 OE2 CONECT OE1 2 BD CZ1 CONECT OE2 2 BD CZ2 CONECT OE3 2 BD CZ3 CONECT CZ2 4 OE2 CZ3 2HZ2 3HZ2 CONECT CZ3 4 OE3 CZ2 2HZ3 3HZ3 CONECT CZ1 4 OE1 CH 2HZ1 3HZ1 CONECT CH 4 CZ1 CQ 2HH 3HH CONECT CQ 4 CH NI 2HQ 3HQ CONECT NI 3 CQ CK HI CONECT CK 3 NI NL1 NL2 CONECT NL1 3 CK 1HL1 2HL1 CONECT NL2 3 CK 1HL2 2HL2 CONECT 1HL1 1 NL1 CONECT 2HL1 1 NL1 CONECT 1HL2 1 NL2 CONECT 2HL2 1 NL2 CONECT HI 1 NI CONECT 2HQ 1 CQ CONECT 3HQ 1 CQ CONECT 2HH 1 CH CONECT 3HH 1 CH CONECT 2HZ1 1 CZ1 CONECT 3HZ1 1 CZ1 CONECT 2HZ3 1 CZ3 CONECT 3HZ3 1 CZ3 CONECT 2HZ2 1 CZ2 CONECT 3HZ2 1 CZ2 END HET SBP 28 HETNAM SBP [3-(1,3,2-DIOXABOROLAN-2-YLOXY)PROPYL]GUANIDINE FORMUL SBP C6 H15 N3 O3 B1 RESIDUE SBR 47 CONECT C01 4 C02 N17 1HC1 2HC1 CONECT C02 4 C01 C03 C26 HC2 CONECT C03 4 C02 N04 1HC3 2HC3 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 1HN6 2HN6 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 1H26 2H26 3H26 CONECT 1HN6 1 NP6 CONECT 2HN6 1 NP6 CONECT HC8 1 C08 CONECT HC9 1 C09 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN4 1 N04 CONECT 1HC3 1 C03 CONECT 2HC3 1 C03 CONECT HC2 1 C02 CONECT 1HC1 1 C01 CONECT 2HC1 1 C01 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 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 END HET SBR 47 HETNAM SBR (R)-N-(3-INDOL-1-YL-2-METHYL-PROPYL)-4-SULFAMOYL- HETNAM 2 SBR BENZAMIDE FORMUL SBR C19 H21 N3 O3 S1 RESIDUE SBS 47 CONECT C01 4 C02 NP7 1HC1 2HC1 CONECT C02 4 C01 C03 C26 HC2 CONECT C03 4 C02 N04 1HC3 2HC3 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 1HN6 2HN6 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 1H26 2H26 3H26 CONECT 1HN6 1 NP6 CONECT 2HN6 1 NP6 CONECT HC8 1 C08 CONECT HC9 1 C09 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN4 1 N04 CONECT 1HC3 1 C03 CONECT 2HC3 1 C03 CONECT HC2 1 C02 CONECT 1HC1 1 C01 CONECT 2HC1 1 C01 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 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 END HET SBS 47 HETNAM SBS (S)-N-(3-INDOL-1-YL-2-METHYL-PROPYL)-4-SULFAMOYL- HETNAM 2 SBS BENZAMIDE FORMUL SBS C19 H21 N3 O3 S1 RESIDUE SBT 15 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 C3 OH H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 1H4 2H4 3H4 CONECT OH 2 C2 HO CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT HO 1 OH END HET SBT 15 HETNAM SBT 2-BUTANOL FORMUL SBT C4 H10 O1 RESIDUE SBU 13 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 1H4 2H4 3H4 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 END HET SBU 13 HETNAM SBU SEC-BUTYL GROUP FORMUL SBU C4 H9 RESIDUE SBX 74 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 N7 C3 H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 N7 1H6 2H6 CONECT N7 3 C2 C6 C8 CONECT O1 1 C1 CONECT O2 2 C1 C15 CONECT C8 3 N7 C9 O3 CONECT O3 1 C8 CONECT C9 3 C8 C10 O4 CONECT O4 1 C9 CONECT C10 4 C9 C11 C13 C14 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 1H12 2H12 3H12 CONECT C13 4 C10 1H13 2H13 3H13 CONECT C14 4 C10 1H14 2H14 3H14 CONECT C15 4 O2 C16 C24 H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 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 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 4 C24 C28 1H29 2H29 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 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 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 END HET SBX 74 HETNAM SBX 1-CYCLOHEXYL-3-PHENYL-1-PROPYL-1-(3,3-DIMETHYL-1,2- HETNAM 2 SBX DIOXYPENTYL)-2-PIPERIDINE CARBOXYLATE FORMUL SBX C28 H41 N1 O4 RESIDUE SBZ 30 CONECT BD 3 OE1 OE3 OE2 CONECT OE1 2 BD CZ1 CONECT OE2 2 BD CZ2 CONECT OE3 2 BD CZ3 CONECT CZ2 4 OE2 CZ3 2HZ2 3HZ2 CONECT CZ3 4 OE3 CZ2 2HZ3 3HZ3 CONECT CZ1 4 OE1 CH 2HZ1 3HZ1 CONECT CH 3 CZ1 CQ2 CQ1 CONECT CQ1 3 CH HQ1 CI1 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 2HM1 3HM1 CONECT NM2 3 CL 2HM2 3HM2 CONECT 2HM1 1 NM1 CONECT 3HM1 1 NM1 CONECT 2HM2 1 NM2 CONECT 3HM2 1 NM2 CONECT HI2 1 CI2 CONECT HQ2 1 CQ2 CONECT HQ1 1 CQ1 CONECT HI1 1 CI1 CONECT 2HZ1 1 CZ1 CONECT 3HZ1 1 CZ1 CONECT 2HZ3 1 CZ3 CONECT 3HZ3 1 CZ3 CONECT 2HZ2 1 CZ2 CONECT 3HZ2 1 CZ2 END HET SBZ 30 HETNAM SBZ [4-(1,3,2-DIOXABOROLAN-2-YLOXY)METHYL]BENZAMIDINE FORMUL SBZ C10 H14 N2 O3 B1 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 1HN4 2HN4 CONECT C1* 4 N1 C2* O4* H1* CONECT C2* 4 C1* C3* 1H2* 2H2* 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* 1H5* 2H5* CONECT O5* 2 C5* P CONECT P 4 O5* O1P S2P O3P CONECT O1P 2 P 1HOP CONECT S2P 1 P CONECT O3P 2 P 3HOP CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 1HOP 1 O1P CONECT 3HOP 1 O3P 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 C6 C2 C7 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 O1 C4 H3 CONECT C4 4 C3 C5 O2 H4 CONECT C5 4 C4 O3 C6 H5 CONECT C6 4 C1 C5 1H6 2H6 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 1H9 2H9 3H9 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 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT H4 1 C4 CONECT HO2 1 O2 CONECT HO5 1 O5 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- HETNAM 2 SC1 HYDROXY-3-(PHOSPHONOOXY)-1-CYCLOHEXENE-1-CARBOXYLIC HETNAM 3 SC1 ACID FORMUL SC1 C10 H16 O13 P2 RESIDUE SC2 19 CONECT C 3 O OXT CA CONECT CB 4 CA SG 1HBC 2HBC 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 1HMC 2HMC 3HMC CONECT SG 2 CB HSG CONECT H 1 N CONECT HA 1 CA CONECT 1HBC 1 CB CONECT 2HBC 1 CB CONECT HB 1 O CONECT 1HMC 1 CM CONECT 2HMC 1 CM CONECT 3HMC 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 C24 C6 C2 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 C15 C11 CONECT C11 4 N10 C12 1H11 2H11 CONECT C12 4 C11 N13 1H12 2H12 CONECT N13 4 C12 C14 1H13 2H13 CONECT C14 4 N13 C15 1H14 2H14 CONECT C15 4 N10 C14 1H15 2H15 CONECT C16 4 N7 C17 1H16 2H16 CONECT C17 3 C16 C22 C18 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 1H24 2H24 3H24 CONECT O25 1 C2 CONECT C26 4 N3 1H26 2H26 3H26 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 N13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 2H13 1 N13 END HET SC3 49 HETNAM SC3 7-BENZYL-1,3-DIMETHYL-8-PIPERAZIN-1-YL-3,7-DIHYDRO- HETNAM 2 SC3 PURINE-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 1H7 2H7 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 1H21 2H21 3H21 CONECT C14 4 C11 O2 1H14 2H14 CONECT O2 2 C14 C15 CONECT C16 3CL2 C17 C15 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3CL3 C19 C15 CONECT C15 3 O2 C16 C20 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H9 1 C9 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H14 1 C14 CONECT 2H14 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 O3 CL3 RESIDUE SC5 50 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C8 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C8 1H7 2H7 3H7 CONECT C8 4 C4 C7 N3 H8 CONECT C9 4 N2 C10 1H9 2H9 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 N3 N2 H11 CONECT N2 3 C9 C11 HN2 CONECT N3 3 C8 C11 HN3 CONECT C12 4 C18 N4 1H12 2H12 CONECT N4 3 C12 1HN4 2HN4 CONECT C13 3 C18 C14 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT H8 1 C8 CONECT HN3 1 N3 CONECT H11 1 C11 CONECT HN2 1 N2 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H10 1 C10 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HN1 1 N1 CONECT H16 1 C16 CONECT H17 1 C17 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 END HET SC5 50 HETSYN SC5 SC45647 HETNAM SC5 2-[((R)-{[4-(AMINOMETHYL)PHENYL]AMINO}{[(1R)-1- HETNAM 2 SC5 PHENYLETHYL]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 1HN6 2HN6 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' 1H5' 2H5' 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 1HPB 2HPB CONECT CPA 4 CPB CP7 CP9 CP8 CONECT CP7 4 CPA OP3 CP6 H7 CONECT CP9 4 CPA 1H9 2H9 3H9 CONECT CP8 4 CPA 1H8 2H8 3H8 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 1H5 2H5 CONECT CP4 4 CP5 CP3 1H4 2H4 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HN1 CONECT CP2 4 NP1 CP1 1H2 2H2 CONECT CP1 4 CP2 S 1H1 2H1 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 1HS2 2HS2 CONECT CS3 4 CS2 CS4 1HS3 2HS3 CONECT CS4 3 CS3 OS4 OS5 CONECT OS4 2 CS4 HO4 CONECT OS5 1 CS4 CONECT H2 1 C2 CONECT H8 1 C8 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT 'HO2 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT HOB 1 O11 CONECT HOM 1 O22 CONECT 1HPB 1 CPB CONECT 2HPB 1 CPB CONECT H7 1 CP7 CONECT 1H9 1 CP9 CONECT 2H9 1 CP9 CONECT 3H9 1 CP9 CONECT 1H8 1 CP8 CONECT 2H8 1 CP8 CONECT 3H8 1 CP8 CONECT HO3 1 OP3 CONECT HN2 1 NP2 CONECT 1H5 1 CP5 CONECT 2H5 1 CP5 CONECT 1H4 1 CP4 CONECT 2H4 1 CP4 CONECT HN1 1 NP1 CONECT 1H2 1 CP2 CONECT 2H2 1 CP2 CONECT 1H1 1 CP1 CONECT 2H1 1 CP1 CONECT HOW 1 O32 CONECT HOX 1 O33 CONECT 1HS2 1 CS2 CONECT 2HS2 1 CS2 CONECT 1HS3 1 CS3 CONECT 2HS3 1 CS3 CONECT HO4 1 OS4 END HET SCA 95 HETNAM SCA SUCCINYL-COENZYME A FORMUL SCA C25 H40 N7 O19 P3 S1 RESIDUE SCC 8 CONECT S 1 C1 CONECT C1 4 S C2 1H1 2H1 CONECT C2 4 C1 1H2 2H2 3H2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 END HET SCC 8 HETNAM SCC THIOETHYL GROUP FORMUL SCC C2 H5 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 1HN6 2HN6 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' 1H5' 2H5' 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 1HPB 2HPB CONECT CPA 4 CPB CP7 CP9 CP8 CONECT CP7 4 CPA OP3 CP6 HP7 CONECT CP9 4 CPA 1HP9 2HP9 3HP9 CONECT CP8 4 CPA 1HP8 2HP8 3HP8 CONECT OP3 2 CP7 3HOP CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 2HNP CONECT CP5 4 NP2 CP4 1HP5 2HP5 CONECT CP4 4 CP5 CP3 1HP4 2HP4 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 1HNP CONECT CP2 4 NP1 CP1 1HP2 2HP2 CONECT CP1 4 CP2 CPS 1HP1 2HP1 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 1HPS 2HPS CONECT CS1 3 CPS OS1 CS2 CONECT OS1 1 CS1 CONECT CS2 4 CS1 CS3 1HS2 2HS2 CONECT CS3 4 CS2 CS4 1HS3 2HS3 CONECT CS4 3 CS3 OS4 OS5 CONECT OS4 1 CS4 CONECT OS5 2 CS4 5HOS CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT 'HO2 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H12 1 O12 CONECT H22 1 O22 CONECT 1HPB 1 CPB CONECT 2HPB 1 CPB CONECT HP7 1 CP7 CONECT 1HP9 1 CP9 CONECT 2HP9 1 CP9 CONECT 3HP9 1 CP9 CONECT 1HP8 1 CP8 CONECT 2HP8 1 CP8 CONECT 3HP8 1 CP8 CONECT 3HOP 1 OP3 CONECT 2HNP 1 NP2 CONECT 1HP5 1 CP5 CONECT 2HP5 1 CP5 CONECT 1HP4 1 CP4 CONECT 2HP4 1 CP4 CONECT 1HNP 1 NP1 CONECT 1HP2 1 CP2 CONECT 2HP2 1 CP2 CONECT 1HP1 1 CP1 CONECT 2HP1 1 CP1 CONECT H32 1 O32 CONECT H33 1 O33 CONECT 1HPS 1 CPS CONECT 2HPS 1 CPS CONECT 1HS2 1 CS2 CONECT 2HS2 1 CS2 CONECT 1HS3 1 CS3 CONECT 2HS3 1 CS3 CONECT 5HOS 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 1H9 2H9 CONECT C1 4 C9 C2 H1 C6 CONECT C6 4 C1 C5 H6 C7 CONECT C7 3 C6 H7 C8 CONECT C8 3 C7 1H8 2H8 CONECT C5 4 C6 O11 H5 O4 CONECT O4 2 C5 C3 CONECT C3 3 O4 H3 C2 CONECT C2 3 C1 C3 C12 CONECT C12 3 C2 O13 O14 CONECT O14 2 C12 C15 CONECT C15 4 O14 1H15 2H15 3H15 CONECT O13 1 C12 CONECT O11 2 C5 C17 CONECT C17 4 O11 O22 H17 C18 CONECT O22 2 C17 C21 CONECT C21 4 O22 C23 H21 C20 CONECT C23 4 C21 O24 1H23 2H23 CONECT O24 2 C23 H24 CONECT C20 4 C21 C19 H20 O25 CONECT O25 2 C20 H25 CONECT C19 4 C20 C18 H19 O26 CONECT O26 2 C19 H26 CONECT C18 4 C17 C19 H18 O27 CONECT O27 2 C18 H27 CONECT H24 1 O24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H21 1 C21 CONECT H17 1 C17 CONECT H5 1 C5 CONECT H3 1 C3 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT H1 1 C1 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H18 1 C18 CONECT H27 1 O27 CONECT H19 1 C19 CONECT H26 1 O26 CONECT H20 1 C20 CONECT H25 1 O25 END HET SCG 51 HETSYN SCG SECOLOGANIN HETNAM SCG METHYL (2S,3R,4S)-2-(BETA-D-GLUCOPYRANOSYLOXY)-4-(2- HETNAM 2 SCG OXOETHYL)-3-VINYL-3,4-DIHYDRO-2H-PYRAN-5-CARBOXYLATE FORMUL SCG C17 H24 O10 RESIDUE SCH 18 CONECT N 3 CA H HN CONECT CA 4 N CB C HA CONECT CB 4 CA SG 1HB 2HB CONECT SG 2 CB SD CONECT SD 2 SG CE CONECT CE 4 SD 1HE 2HE 3HE CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 3HE 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 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG NE 1HD 2HD CONECT NE 2 CD CZ CONECT CZ 3 NE NH1 S CONECT NH1 3 CZ 1HN1 2HN1 CONECT S 2 CZ HS CONECT C 3 CA OT1 OT2 CONECT OT1 1 C CONECT OT2 2 C HO2 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HN1 1 NH1 CONECT 2HN1 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 1H15 2H15 CONECT C16 4 C15 N17 1H16 2H16 CONECT N17 4 C16 C20 C19 C18 CONECT C20 4 N17 1H20 2H20 3H20 CONECT C19 4 N17 1H19 2H19 3H19 CONECT C18 4 N17 1H18 2H18 3H18 CONECT C11 4 C12 1H11 2H11 C6 CONECT C6 4 C11 1H6 2H6 C5 CONECT C5 3 C6 O7 O4 CONECT O7 1 C5 CONECT O4 2 C5 C3 CONECT C3 4 O4 1H3 2H3 C2 CONECT C2 4 C3 1H2 2H2 N1 CONECT N1 4 C2 C8 C9 C10 CONECT C8 4 N1 1H8 2H8 3H8 CONECT C9 4 N1 1H9 2H9 3H9 CONECT C10 4 N1 1H10 2H10 3H10 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 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- HETNAM 2 SCK TRIMETHYLETHANAMINIUM) 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 1H9 2H9 3H9 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 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 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 1H2M 2H2M 3H2M CONECT C3 4 C2 C4 1H3 2H3 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 1H8M 2H8M 3H8M 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 1H1M 2H1M 3H1M CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C11 HO1 CONECT C12 4 O2B C7 C11 H12 CONECT H2 1 C2 CONECT 1H2M 1 C2M CONECT 2H2M 1 C2M CONECT 3H2M 1 C2M CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN8 1 N8 CONECT 1H8M 1 C8M CONECT 2H8M 1 C8M CONECT 3H8M 1 C8M CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT HN1 1 N10 CONECT 1H1M 1 C1M CONECT 2H1M 1 C1M CONECT 3H1M 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 1HN6 2HN6 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 1HC5 2HC5 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 1H11 2H11 CONECT C12 4 C11 C13 C14 C15 CONECT C13 4 C12 1H13 2H13 3H13 CONECT C14 4 C12 1H14 2H14 3H14 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 1H27 2H27 CONECT C26 4 C27 C25 1H26 2H26 CONECT C25 3 C26 O12 N34 CONECT O12 1 C25 CONECT N34 3 C25 C33 H34 CONECT C33 4 N34 C32 1H33 2H33 CONECT C32 4 C33 N31 1H32 2H32 CONECT N31 3 C32 C41 H31 CONECT C42 4 C41 C43 1H42 2H42 CONECT C41 3 N31 C42 O41 CONECT O41 1 C41 CONECT C43 4 C42 C44 1H43 2H43 CONECT C44 3 C43 O44 O45 CONECT O44 2 C44 H44 CONECT O45 1 C44 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT HC2 1 C2 CONECT HC8 1 C8 CONECT *HC2 1 C2* CONECT HC1 1 C1* CONECT HC3 1 C3* CONECT HC4 1 C4* CONECT H02 1 O2 CONECT H07 1 O7 CONECT HO8 1 O8 CONECT 1HC5 1 C5* CONECT 2HC5 1 C5* CONECT H01 1 O1* CONECT HO5 1 O5* CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT H15 1 C15 CONECT H10 1 O10 CONECT HN8 1 N8 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H34 1 N34 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H31 1 N31 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 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 1H2A 2H2A 3H2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N 1H4A 2H4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P 1H5A 2H5A CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT N 3 C4A CA HN CONECT CA 4 N CB C HA CONECT C 3 CA ND O CONECT O 1 C CONECT ND 3 C OG HND CONECT OG 2 ND CB CONECT CB 4 CA OG 1HB 2HB CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT HO3 1 O3 CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT H6 1 C6 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT HN 1 N CONECT HA 1 CA CONECT HND 1 ND CONECT 1HB 1 CB CONECT 2HB 1 CB END HET SCP 38 HETSYN SCP PYRIDOXYL-N,O-CYCLOSERYLAMIDE-5-MONOPHOSPHATE HETNAM SCP [3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4- HETNAM 2 SCP YLMETHYL]-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 1H6 2H6 CONECT C11 4 C12 O81 1H11 2H11 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 1H16 2H16 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H24 1 O24 CONECT H34 1 O34 CONECT H44 1 O44 CONECT H54 1 O54 CONECT H64 1 O64 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 1HN 2HN CONECT CA 4 N C CB HA CONECT C 3 CA O H CONECT O 1 C CONECT CB 4 CA SG 1HB 2HB CONECT SG 2 CB SD CONECT SD 2 SG CZ CONECT CE 4 CZ 1HE 2HE 3HE CONECT CZ 4 SD CE 1HZ 2HZ CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT H 1 C CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 3HE 1 CE CONECT 1HZ 1 CZ CONECT 2HZ 1 CZ END HET SCS 20 HETNAM SCS S,S-ETHYLTHIOCYSTEINE FORMUL SCS C5 H11 N1 O1 S2 RESIDUE SCT 33 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 2 C11 C6 CONECT C1 4 C10 C13 C12 H1 CONECT C10 4 O18 C1 C14 H10 CONECT C14 4 C10 C17 1H14 2H14 CONECT C17 4 N8 C14 C13 C15 CONECT C13 4 C1 C17 C15 H13 CONECT C12 4 O16 C1 1H12 2H12 CONECT C11 3 O9 N8 N5 CONECT C15 4 C17 C13 1H15 2H15 CONECT C6 3 O7 N5 C4 CONECT C4 3 C6 C2 C3 CONECT C2 3 N8 C4 H2 CONECT C3 4 C4 1H3C 2H3C 3H3C CONECT H16 1 O16 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H18 1 O18 CONECT H10 1 C10 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 3H3C 1 C3 END HET SCT 33 HETNAM SCT (SOUTH)-METHANOCARBA-THYMIDINE FORMUL SCT C12 H15 N2 O4 RESIDUE SCU 31 CONECT O13 1 C12 CONECT C12 3 O13 C11 O14 CONECT C11 4 C12 C6 1H11 2H11 CONECT C6 4 C11 C5 1H6 2H6 CONECT C5 3 C6 H5 O4 CONECT O4 1 C5 CONECT O14 2 C12 C15 CONECT C15 4 O14 1H15 2H15 C16 CONECT C16 4 C15 1H16 2H16 N17 CONECT N17 4 C16 C20 C19 C18 CONECT C20 4 N17 1H20 2H20 3H20 CONECT C19 4 N17 1H19 2H19 3H19 CONECT C18 4 N17 1H18 2H18 3H18 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 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 46 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 N1 2HC CONECT C3 4 C2 C4 1HC3 2HC3 CONECT C4 4 C3 C5 1HC4 2HC4 CONECT C7 4 N2 C8 C9 7HC CONECT C10 4 C12 O5 C11 1HC0 CONECT C12 4 C10 C13 C14 1HC2 CONECT C13 4 C12 1H13 2H13 3H13 CONECT C5 4 C4 C6 1HC5 2HC5 CONECT N1 3 C2 1HN1 2HN1 CONECT O1 1 C1 CONECT O2 2 C1 2HO CONECT O5 2 C10 C8 CONECT C11 3 C10 O6 O7 CONECT C14 4 C12 1H14 2H14 3H14 CONECT O6 2 C11 6HO CONECT O7 1 C11 CONECT C6 3 C5 O3 N2 CONECT O3 1 C6 CONECT N2 3 C7 C6 2HN CONECT O4 1 C8 CONECT C8 3 C7 O5 O4 CONECT C9 3 C7 O8 S CONECT O8 1 C9 CONECT S 1 C9 CONECT 2HC 1 C2 CONECT 2HO 1 O2 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 7HC 1 C7 CONECT 2HN 1 N2 CONECT 1HC0 1 C10 CONECT 1HC2 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 6HO 1 O6 END HET SCV 46 HETSYN SCV L-D-(A-AMINOADIPOYL)-L-(B-OXO)-CYSTEINE HETNAM SCV N6-[(1S)-2-{[(1R)-1-CARBOXY-2-METHYLPROPYL]OXY}-1- HETNAM 2 SCV (MERCAPTOCARBONYL)-2-OXOETHYL]-6-OXO-L-LYSINE FORMUL SCV C14 H21 N2 O8 S1 RESIDUE SCY 19 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG 1HB 2HB CONECT SG 2 CB CD CONECT CD 3 SG OCD CE CONECT OCD 1 CD CONECT CE 4 CD 1HE 2HE 3HE CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 3HE 1 CE END HET SCY 19 HETNAM SCY S-ACETYL-CYSTEINE FORMUL SCY C5 H9 N1 O3 S1 RESIDUE SD2 62 CONECT CBE 4 SBD 1HBE 2HBE 3HBE CONECT SBD 2 CBE CBC CONECT CBC 4 SBD CBB 1HBC 2HBC CONECT CBB 4 CBC CAY 1HBB 2HBB CONECT CAY 4 CBB NAX HAY CAZ CONECT CAZ 3 CAY OBA NBF CONECT OBA 1 CAZ CONECT NBF 3 CAZ 1HBF 2HBF CONECT NAX 3 CAY CAS HAX CONECT CAS 3 NAX CAR OAT CONECT OAT 1 CAS CONECT CAR 4 CAS CAU NAQ HAR CONECT CAU 4 CAR CAV 1HAU 2HAU CONECT CAV 4 CAU CAW 1HAV 2HAV CONECT CAW 4 CAV NAQ 1HAW 2HAW CONECT NAQ 3 CAR CAW CAG CONECT CAG 3 NAQ CAF OAH CONECT OAH 1 CAG CONECT CAF 4 CAG CAI HAF NAA CONECT NAA 3 CAF HAA CAB CONECT CAB 3 NAA OAC CAD CONECT OAC 1 CAB CONECT CAD 4 CAB 1HAD 2HAD SAE CONECT SAE 2 CAD HAE CONECT CAI 4 CAF CAJ 1HAI 2HAI CONECT CAJ 3 CAI CAL CAK CONECT CAK 3 CAJ HAK CAM CONECT CAM 3 CAK CAO HAM CONECT CAO 3 CAM OAP CAN CONECT OAP 2 CAO HAP CONECT CAN 3 CAO HAN CAL CONECT CAL 3 CAJ CAN HAL CONECT HAP 1 OAP CONECT HAN 1 CAN CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT 1HAI 1 CAI CONECT 2HAI 1 CAI CONECT HAF 1 CAF CONECT HAA 1 NAA CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT HAE 1 SAE CONECT 1HAW 1 CAW CONECT 2HAW 1 CAW CONECT 1HAV 1 CAV CONECT 2HAV 1 CAV CONECT 1HAU 1 CAU CONECT 2HAU 1 CAU CONECT HAR 1 CAR CONECT HAX 1 NAX CONECT HAY 1 CAY CONECT 1HBF 1 NBF CONECT 2HBF 1 NBF CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 1HBE 1 CBE CONECT 2HBE 1 CBE CONECT 3HBE 1 CBE 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 1H2 2H2 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 1H9 2H9 CONECT C10 4 C9 N3 1H10 2H10 CONECT C11 4 C12 N3 1H11 2H11 CONECT C12 4 C11 N2 1H12 2H12 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 1H17 2H17 CONECT C18 4 C17 1H18 2H18 3H18 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H14 1 C14 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 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- HETNAM 2 SD8 THIAZOLE-4-CARBOXYLIC ACID ETHYLESTER FORMUL SD8 C18 H20 N4 O2 S2 RESIDUE SDA 19 CONECT S1 4 C2 N13 O12 O11 CONECT N13 3 S1 1H13 2H13 CONECT O12 1 S1 CONECT O11 1 S1 CONECT C2 3 S1 C3 C7 CONECT C7 3 C2 C6 H7 CONECT C6 3 C7 C5 CL8 CONECT CL8 1 C6 CONECT C5 3 C6 N10 C4 CONECT N10 3 C5 1H10 2H10 CONECT C4 3 C5 CL9 C3 CONECT CL9 1 C4 CONECT C3 3 C2 C4 H3 CONECT 1H10 1 N10 CONECT 2H10 1 N10 CONECT H3 1 C3 CONECT H7 1 C7 CONECT 1H13 1 N13 CONECT 2H13 1 N13 END HET SDA 19 HETNAM SDA 4-AMINO-3,5-DICHLOROBENZENESULFONAMIDE FORMUL SDA C6 H6 N2 O2 CL2 S1 RESIDUE SDC 27 CONECT O01 2 H01 C04 CONECT NP2 3 C03 1HP2 2HP2 CONECT C03 4 NP2 C04 H03 C06 CONECT C04 3 O01 C03 O05 CONECT O05 1 C04 CONECT C06 4 C03 1H06 2H06 S07 CONECT S07 2 C06 C08 CONECT C08 4 S07 1H08 2H08 C09 CONECT C09 4 C08 1H09 2H09 S10 CONECT S10 4 C09 O11 O13 N12 CONECT O11 2 S10 H11 CONECT N12 3 S10 1H12 2H12 CONECT O13 2 S10 H13 CONECT H01 1 O01 CONECT H03 1 C03 CONECT 1HP2 1 NP2 CONECT 2HP2 1 NP2 CONECT 1H06 1 C06 CONECT 2H06 1 C06 CONECT 1H08 1 C08 CONECT 2H08 1 C08 CONECT 1H09 1 C09 CONECT 2H09 1 C09 CONECT H11 1 O11 CONECT H13 1 O13 CONECT 1H12 1 N12 CONECT 2H12 1 N12 END HET SDC 27 HETNAM SDC S-{2-[AMINO(DIHYDROXY)-LAMBDA~4~-SULFANYL]ETHYL}-D- HETNAM 2 SDC CYSTEINE FORMUL SDC C5 H14 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 1H7 2H7 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 1H12 2H12 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C13 1H15 2H15 3H15 CONECT C16 3 C11 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 HN8 CONECT C19 4 N18 C21 1H19 2H19 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 1H29 2H29 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 1H34 2H34 CONECT C35 4 C34 C36 C37 H35 CONECT C36 4 C35 1H36 2H36 3H36 CONECT C37 4 C35 1H37 2H37 3H37 CONECT C38 3 C33 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 C41 HN4 CONECT C41 4 C21 N40 1H41 2H41 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT HN8 1 N18 CONECT 1H19 1 C19 CONECT 2H19 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 1H29 1 C29 CONECT 2H29 1 C29 CONECT H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT HN4 1 N40 CONECT 1H41 1 C41 CONECT 2H41 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]- HETNAM 2 SDK 2-PROPANONE FORMUL SDK C31 H42 N4 O7 RESIDUE SDP 31 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA OG 1HB 2HB CONECT OG 2 CB P CONECT C 3 CA O OXT CONECT O 1 C CONECT C31 4 C32 O1 1H31 2H31 CONECT C32 4 C31 1H32 2H32 3H32 CONECT C41 4 C42 O2 1H41 2H41 CONECT C42 4 C41 1H42 2H42 3H42 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 HXT 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT HN2 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 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 1H1C 2H1C CONECT C2 41H2C 2H2C 3H2C C3 CONECT C3 4 C2 1H3C 2H3C C4 CONECT C4 4 C3 1H4C 2H4C C5 CONECT C5 4 C4 1H5C 2H5C C6 CONECT C6 4 C5 1H6C 2H6C C7 CONECT C7 4 C6 1H7C 2H7C C8 CONECT C8 4 C7 1H8C 2H8C C9 CONECT C9 4 C8 1H9C 2H9C C10 CONECT C10 4 C9 1H10 2H10 C11 CONECT C11 4 C10 1H11 2H11 C12 CONECT C12 4 C1 C11 1H12 2H12 CONECT H3S 1 O3S CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 3H2C 1 C2 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 1H7 2H7 CONECT C8 4 C7 N3 1H8 2H8 CONECT N3 3 C8 C10 C11 CONECT C9 4 N2 C10 1H9 2H9 CONECT C10 4 N3 C9 1H10 2H10 CONECT C11 4 N3 C12 1H11 2H11 CONECT C12 4 C11 C13 O1 H12 CONECT O1 2 C12 HO1 CONECT C13 4 C12 O2 1H13 2H13 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 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C20 C24 1H25 2H25 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT HO1 1 O1 END HET SDZ 62 HETNAM SDZ 1-[2-HYDROXY-3-(4-CYCLOHEXYL-PHENOXY)-PROPYL]-4-(2- HETNAM 2 SDZ PYRIDYL)-PIPERAZINE FORMUL SDZ C24 H33 N3 O2 RESIDUE SE 1 CONECT SE 0 END HET SE 1 HETNAM SE SELENIUM ATOM FORMUL SE SE1 RESIDUE SE4 5 CONECT SE 4 O1 O2 O3 O4 CONECT O1 1SE CONECT O2 1SE CONECT O3 1SE CONECT O4 1SE END HET SE4 5 HETNAM SE4 SELENATE ION FORMUL SE4 O4 SE1 2- RESIDUE SEA 11 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB 1HA 2HA CONECT CB 4 CA SG 1HB 2HB CONECT SG 2 CB HG CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 HN2 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 1HE 2HE 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 1HB 2HB CONECT CA 4 C N CB HA CONECT O 1 C CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT HH1 1 CH1 CONECT HH2 1 CH2 CONECT HI1 1 CI1 CONECT HI2 1 CI2 CONECT HJ 1 CJ END HET SEB 30 HETNAM SEB O-BENZYLSULFONYL-SERINE FORMUL SEB C10 H13 N1 O5 S1 RESIDUE SEC 16 CONECT N 3 CA 1HN 2HN CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SEG 1HB 2HB CONECT SEG 3 CB OD1 OD2 CONECT OD1 1SEG CONECT OD2 2SEG HD2 CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 1HN 2HN CONECT OD 2 CB HOD CONECT CB 4 OD CA 1HB 2HB CONECT CA 4 N CB C HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HOD 1 OD CONECT 1HB 1 CB CONECT 2HB 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 1H1C 2H1C CONECT S1 2 C1 C13 CONECT C2 4 C1 1H2C 2H2C 3H2C CONECT CB 4 CG C13 1HBC 2HBC 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 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 3H2C 1 C2 CONECT 1HBC 1 CB CONECT 2HBC 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 1H2 2H2 CONECT C3 4 C2 N4 1H3 2H3 CONECT C15 3 C22 N4 O16 CONECT C19 3 C20 C27 C18 CONECT C20 3 C19 C21 1H20 CONECT C21 3 C20 C22 1H21 CONECT C22 3 C15 C21 C17 CONECT C27 3 C19 N28 O81 CONECT C30 4 C31 C35 C29 1H30 CONECT C31 4 C30 1H31 2H31 3H31 CONECT C35 4 C30 1H35 2H35 3H35 CONECT O1 2 C2 C6 CONECT N4 3 C3 C15 C5 CONECT C5 4 N4 C6 1H5 2H5 CONECT C6 4 O1 C5 1H6 2H6 CONECT O16 1 C15 CONECT C17 3 C22 C18 1H17 CONECT C18 3 C19 C17 2H18 CONECT N28 3 C27 C29 1H28 CONECT C29 4 C30 N28 C40 1H29 CONECT C40 3 C29 O42 N54 CONECT O42 1 C40 CONECT C44 4 C47 C52 N54 1H44 CONECT C45 4 C46 N54 1H45 2H45 CONECT C46 4 C45 C47 1H46 2H46 CONECT C47 4 C44 C46 1H47 2H47 CONECT C52 3 C44 N53 O58 CONECT N53 3 C52 C59 1H53 CONECT N54 3 C40 C44 C45 CONECT O58 1 C52 CONECT C59 4 N53 C61 C71 1H59 CONECT C61 4 C59 C62 C66 1H61 CONECT C62 4 C61 1H62 2H62 3H62 CONECT C66 4 C61 1H66 2H66 3H66 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H17 1 C17 CONECT 2H18 1 C18 CONECT 1H21 1 C21 CONECT 1H20 1 C20 CONECT 1H28 1 N28 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H30 1 C30 CONECT 1H29 1 C29 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 1H44 1 C44 CONECT 1H53 1 N53 CONECT 1H59 1 C59 CONECT 1H61 1 C61 CONECT 1H62 1 C62 CONECT 2H62 1 C62 CONECT 3H62 1 C62 CONECT 1H66 1 C66 CONECT 2H66 1 C66 CONECT 3H66 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- HETNAM 3 SEI PENTAFLUORO-1-ISOPROPYL-2-OXO-BUTYL)-AMIDE FORMUL SEI C29 H37 N4 O6 F5 RESIDUE SEK 3 CONECT SE 1 C CONECT C 2SE 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 1HN1 2HN1 CONECT CA 4 N CB CB2 1HA CONECT CB 4 CA OG 1HB 2HB CONECT OG 2 CB HOG CONECT CB2 4 CA OG2 1HB2 2HB2 CONECT OG2 2 CB2 1HO2 CONECT HOG 1 OG CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HA 1 CA CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 1HO2 1 OG2 CONECT 1HN1 1 N CONECT 2HN1 1 N 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 1H1 2H1 3H1 CONECT C2 3 C1 C3 O2 CONECT O2 1 C2 CONECT C3 4 C2 C4 N3 H3 CONECT N3 3 C3 1HN3 2HN3 CONECT C4 4 C3 O' 1H4 2H4 CONECT O' 2 C4 C' CONECT C' 4 O' C1' 1H' 2H' 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H3 1 C3 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H' 1 C' CONECT 2H' 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 1HO CONECT CB1 4 OB1 CB 1HB1 2HB1 CONECT CB 4 CB1 SG 1HB 2HB CONECT SG 2 CB HS CONECT 1HO 1 OB1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HB 1 CB CONECT 2HB 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 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA OG 1HB 2HB 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 2HOP CONECT O3P 2 P 3HOP CONECT H 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HXT 1 OXT CONECT 2HOP 1 O2P CONECT 3HOP 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 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG 1HB 2HB CONECT OG 2 CB HG CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 1H1 2H1 3H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C25 1H4 2H4 CONECT C11 4 C12 1H11 2H11 3H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C24 1H13 2H13 CONECT N21 2 C25 C22 CONECT C22 3 N21 SE1 N22 CONECT N22 3 C22 1HN2 2HN2 CONECT SE1 2 C22 C24 CONECT C24 3 C13 SE1 C25 CONECT C25 3 C4 N21 C24 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1HN2 1 N22 CONECT 2HN2 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 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA OG 1HB 2HB CONECT OG 2 CB HOG CONECT NT 3 C 1HNT 2HNT CONECT C 3 CA NT O CONECT O 1 C CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HOG 1 OG CONECT 1HNT 1 NT CONECT 2HNT 1 NT END HET SET 15 HETNAM SET AMINOSERINE FORMUL SET C3 H8 N2 O2 RESIDUE SEU 14 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 S3 1H2 2H2 CONECT S3 2 C2 C4 CONECT C4 3 S3 N5 N6 CONECT N5 2 C4 HN5 CONECT N6 3 C4 1HN6 2HN6 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HN5 1 N5 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 END HET SEU 14 HETNAM SEU S-ETHYLISOTHIOUREA FORMUL SEU C3 H8 N2 S1 RESIDUE SF3 7 CONECT FE1 3 S1 S3 S2 CONECT FE3 2 S1 S3 CONECT FE4 2 S3 S2 CONECT FE7 1 S2 CONECT S1 2FE1 FE3 CONECT S2 3FE1 FE4 FE7 CONECT S3 3FE1 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 3FE2 FE3 FE4 CONECT S2 3FE1 FE3 FE4 CONECT S3 3FE1 FE2 FE4 CONECT S4 3FE1 FE2 FE3 END HET SF4 8 HETNAM SF4 IRON/SULFUR CLUSTER FORMUL SF4 FE4 S4 2+ RESIDUE SFA 169 CONECT O77 1 C41 CONECT C41 3 O77 N42 C40 CONECT C40 4 C41 C43 C39 H40 CONECT C43 4 C40 C44 1H43 2H43 CONECT C44 4 C43 1H44 2H44 3H44 CONECT C39 4 C40 C38 1H39 2H39 CONECT N42 3 C41 C37 H42 CONECT C37 4 N42 C38 O76 C36 CONECT O76 2 C37 C33 CONECT C38 4 C39 C37 C45 H38 CONECT C45 4 C38 1H45 2H45 3H45 CONECT C36 4 C37 C35 C46 H36 CONECT C46 4 C36 1H46 2H46 3H46 CONECT C35 4 C36 C34 O75 H35 CONECT O75 2 C35 H75 CONECT C34 4 C35 C33 C47 H34 CONECT C47 4 C34 1H47 2H47 3H47 CONECT C33 4 O76 C34 C32 H33 CONECT C32 4 C33 C31 1H32 2H32 CONECT C31 4 C32 O74 C30 H31 CONECT O74 2 C31 H74 CONECT C30 4 C31 C48 C29 H30 CONECT C48 4 C30 1H48 2H48 3H48 CONECT C29 4 C30 C28 1H29 2H29 CONECT C28 4 C29 C27 1H28 2H28 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 1H49 2H49 3H49 CONECT C23 4 C24 C22 O65 H23 CONECT O65 2 C23 C1 CONECT C22 4 C23 C21 1H22 2H22 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 1H50 2H50 3H50 CONECT C15 4 C16 O72 C14 H15 CONECT O72 2 C15 H72 CONECT C14 4 C15 C51 C13 H14 CONECT C51 4 C14 C52 1H51 2H51 CONECT C52 4 C51 C53 1H52 2H52 CONECT C53 3 C52 C54 O71 CONECT C54 4 C53 1H54 2H54 3H54 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 1H56 2H56 3H56 CONECT C57 4 C55 1H57 2H57 3H57 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 1H58 2H58 CONECT C59 3 C58 C64 C60 CONECT C60 3 C59 C61 H60 CONECT C61 3 C60 C62 O68 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 C5 N65 CONECT N65 3 N6 C2 H65 CONECT C5 4 N6 C4 1H5 2H5 CONECT C4 4 C5 C3 1H4 2H4 CONECT C3 4 C4 C2 1H3 2H3 CONECT C2 4 N65 C3 C1 H2 CONECT C1 3 O65 C2 O66 CONECT O66 1 C1 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT H40 1 C40 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT H38 1 C38 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 1 C45 CONECT H42 1 N42 CONECT H33 1 C33 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H31 1 C31 CONECT H74 1 O74 CONECT H30 1 C30 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 3H48 1 C48 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 3H49 1 C49 CONECT H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 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 1H50 1 C50 CONECT 2H50 1 C50 CONECT 3H50 1 C50 CONECT H15 1 C15 CONECT H72 1 O72 CONECT H14 1 C14 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT 1H54 1 C54 CONECT 2H54 1 C54 CONECT 3H54 1 C54 CONECT H12 1 N12 CONECT H11 1 C11 CONECT H55 1 C55 CONECT 1H56 1 C56 CONECT 2H56 1 C56 CONECT 3H56 1 C56 CONECT 1H57 1 C57 CONECT 2H57 1 C57 CONECT 3H57 1 C57 CONECT HN9 1 N9 CONECT H8 1 C8 CONECT 1H58 1 C58 CONECT 2H58 1 C58 CONECT H64 1 C64 CONECT H63 1 C63 CONECT H62 1 C62 CONECT H68 1 O68 CONECT H60 1 C60 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H2 1 C2 CONECT H65 1 N65 CONECT H34 1 C34 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 3H47 1 C47 CONECT H35 1 C35 CONECT H75 1 O75 CONECT H36 1 C36 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 3H46 1 C46 END HET SFA 169 HETSYN SFA (3S,6S,9R,10R,11S,12S,13E,15E,18S,21S)-18-{(1E,3E,7S, HETSYN 2 SFA 8S)-9-[(2S,3R,4S,5S,6R,9S,11S)-9-ETHYL-4-HYDROXY-3,5, HETSYN 3 SFA 11-TRIMETHYL-8-OXO-1-OXA-7-AZASPIRO[5.5]UNDEC-2-YL]-8- HETSYN 4 SFA HYDROXY-1,7-DIMETHYLNONA-1,3-DIENYL}-10,12-DIHYDROXY- HETSYN 5 SFA 3-(3-HYDROXYBENZYL)-6-ISOPROPYL-11-METHYL-9-(3- HETSYN 6 SFA OXOBUTYL)-19-OXA-1,4,7,25-TETRAAZABICYCLO[19.3.1] HETSYN 7 SFA PENTACOSA-13,15-DIENE-2,5,8,20-TETRONE HETNAM SFA SANGLIFEHRIN A FORMUL SFA C60 H91 N5 O13 RESIDUE SFD 92 CONECT O2 2 S HO2 CONECT C4A 3 C5M N9A N3A CONECT N10 3 C0F C1R C9F CONECT C0F 3 N10 N1F C5F CONECT N1F 2 C0F C2F CONECT C2F 3 N1F N3F O2F CONECT O2F 1 C2F CONECT N3F 3 C2F C4F H3F CONECT C4F 3 N3F C5F O4F CONECT O4F 1 C4F CONECT C5F 4 C0F C4F N5F H5F CONECT N5F 3 C5F C6F S CONECT C6F 3 N5F CBF C9F CONECT C9F 3 N10 C6F C1F CONECT C1F 3 C9F C8F H1F CONECT C8F 3 C1F C3F C7F CONECT C3F 4 C8F 1H3F 2H3F 3H3F CONECT C7F 3 C8F CAF CBF CONECT CBF 3 C6F C7F HBF CONECT CAF 4 C7F 1HAF 2HAF 3HAF CONECT C1R 4 N10 C2R 1H1R 2H1R 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 1H5R 2H5R 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 1H0R 2H0R CONECT C9R 4 C0R O9R C8R H9R CONECT O9R 2 C9R C6R CONECT C6R 4 O9R C7R N9A 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 C5M N9 CONECT N9 3 C6A 1HN9 2HN9 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 1H3F 1 C3F CONECT 2H3F 1 C3F CONECT 3H3F 1 C3F CONECT 1HAF 1 CAF CONECT 2HAF 1 CAF CONECT 3HAF 1 CAF CONECT HBF 1 CBF CONECT H5F 1 C5F CONECT H3F 1 N3F CONECT 1H1R 1 C1R CONECT 2H1R 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 1H5R 1 C5R CONECT 2H5R 1 C5R CONECT HP1 1 OP1 CONECT HP3 1 OP3 CONECT 1H0R 1 C0R CONECT 2H0R 1 C0R CONECT H9R 1 C9R CONECT H6R 1 C6R CONECT H7R 1 C7R CONECT H4 1 O7R CONECT H8R 1 C8R CONECT H5 1 O8R CONECT H8A 1 C8A CONECT H2A 1 C2A CONECT 1HN9 1 N9 CONECT 2HN9 1 N9 CONECT H1F 1 C1F CONECT HO2 1 O2 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- HETNAM 2 SFD AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDROFURAN-2- HETNAM 3 SFD YL)METHOXY)(HYDROXY)PHOSPHORYLOXY)(HYDROXY) HETNAM 4 SFD PHOSPHORYLOXY)-2,3,4-TRIHYDROXYPENTYL)-7,8-DIMETHYL-2, HETNAM 5 SFD 4-DIOXO-2,3,4,4A-TETRAHYDROBENZO[G]PTERIDINE-5(10H)- HETNAM 6 SFD SULFONIC ACID FORMUL SFD C27 H35 N9 O18 P2 S1 RESIDUE SFG 50 CONECT N 3 CA 1HN 2HN 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 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG NE C5* HD CONECT NE 3 CD 1HNE 2HNE CONECT C5* 4 CD C4* 1H5* 2H5* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT HD 1 CD CONECT 1HNE 1 NE CONECT 2HNE 1 NE CONECT 1H5* 1 C5* CONECT 2H5* 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 1HN6 1 N6 CONECT 2HN6 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 1H54 2H54 3H54 CONECT C53 3 C54 O71 C52 CONECT O71 1 C53 CONECT C52 4 C53 C51 1H52 2H52 CONECT C51 4 C52 C14 1H51 2H51 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 1H56 2H56 3H56 CONECT C57 4 C55 1H57 2H57 3H57 CONECT C10 3 C11 O69 N9 CONECT N9 3 C10 C8 HN9 CONECT C8 4 N9 C58 C7 H8 CONECT C58 4 C8 C59 1H58 2H58 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 1H5 2H5 CONECT C4 4 C5 C3 1H4 2H4 CONECT C3 4 C4 C2 1H3 2H3 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 1H22 2H22 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 1H50 2H50 3H50 CONECT C15 4 C14 C16 O72 H15 CONECT O72 2 C15 H72 CONECT C24 3 C23 C49 C25 CONECT C49 4 C24 1H49 2H49 3H49 CONECT C25 3 C24 C26 H25 CONECT C26 4 C25 O78 1H26 2H26 CONECT O78 2 C26 H78 CONECT O69 1 C10 CONECT 1H54 1 C54 CONECT 2H54 1 C54 CONECT 3H54 1 C54 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT H14 1 C14 CONECT H12 1 N12 CONECT H11 1 C11 CONECT H55 1 C55 CONECT 1H56 1 C56 CONECT 2H56 1 C56 CONECT 3H56 1 C56 CONECT 1H57 1 C57 CONECT 2H57 1 C57 CONECT 3H57 1 C57 CONECT HN9 1 N9 CONECT H8 1 C8 CONECT 1H58 1 C58 CONECT 2H58 1 C58 CONECT H64 1 C64 CONECT H63 1 C63 CONECT H62 1 C62 CONECT H68 1 O68 CONECT H60 1 C60 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H2 1 C2 CONECT H65 1 N65 CONECT H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 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 1H50 1 C50 CONECT 2H50 1 C50 CONECT 3H50 1 C50 CONECT H15 1 C15 CONECT H72 1 O72 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 3H49 1 C49 CONECT H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 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- HETNAM 2 SFM DIHYDROXY-3-(3-HYDROXYBEN-ZYL)-18-((E)-3-HYDROXY-1- HETNAM 3 SFM METHYLPROPENYL)-6-ISOPROPYL-11-METHYL-9-(3-OXO-BUTYL)- HETNAM 4 SFM 19-OXA-1,4,7,25-TETRAAZA-BICYCLO[19.3.1]PENTACOSA-13, HETNAM 5 SFM 15-DIENE-2,5,8,20-TETRAONE FORMUL SFM C39 H56 N4 O10 RESIDUE SFN 4 CONECT S 3 O1 O2 O3 CONECT O1 1 S CONECT O2 1 S CONECT O3 1 S END HET SFN 4 HETNAM SFN SULFONATE GROUP FORMUL SFN O3 S1 1- RESIDUE SFO 5 CONECT S 3 O1 O2 O3 CONECT O1 1 S CONECT O2 1 S CONECT O3 2 S HO3 CONECT HO3 1 O3 END HET SFO 5 HETNAM SFO SULFO GROUP FORMUL SFO H1 O3 S1 RESIDUE SFP 98 CONECT C1 3 C2C H1 C2 CONECT C2 3 C1 H2 C2A CONECT C2A 3 C2 CA N2B CONECT N2B 3 C2A C2C H2B CONECT C2C 3 C1 N2B CD CONECT CA 3 C2A C28 C4C CONECT C4C 3 CA N4B C3 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 N6B C5 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 N8B C7 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 C14 C10 S1 CONECT C10 3 C9 H12 C11 CONECT C11 3 C10 C12 H15 CONECT C12 3 CC C11 C13 CONECT C13 3 C12 H9 C14 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 C32 H27 C28 CONECT C28 3 CA C27 C29 CONECT C29 3 C28 H29 C30 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 S4 C32 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 H11 1 O11 CONECT H13 1 O13 CONECT H32 1 C32 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H6B 1 N6B CONECT H6 1 C6 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2B 1 N2B CONECT H23 1 C23 CONECT H22 1 C22 CONECT H26 1 C26 CONECT H25 1 C25 CONECT HO9 1 O9 CONECT H10 1 O10 CONECT H9 1 C13 CONECT H14 1 C14 CONECT H12 1 C10 CONECT H15 1 C11 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H17 1 C15 CONECT HO6 1 O6 CONECT HO7 1 O7 END HET SFP 98 HETNAM SFP 5,10,15,20-TETRAKIS(4-SULPFONATOPHENYL)-21H,23H- HETNAM 2 SFP PORPHINE FORMUL SFP C44 H34 N4 O12 S4 RESIDUE SFT 155 CONECT 2C4 42C3 1H2' 2H2' 3H2' CONECT 2C3 42C4 2C2 1H2A 2H2A CONECT 2C2 42C3 2C1 1H2B 2H2B CONECT 2C1 42C2 2C0 1H2C 2H2C CONECT 2C0 42C1 1C9 1H2D 2H2D CONECT 1C9 42C0 1C8 1H1' 2H1' CONECT 1C8 41C9 1C7 1H1A 2H1A CONECT 1C7 41C8 1C6 1H1B 2H1B CONECT 1C6 41C7 1C5 1H1C 2H1C CONECT 1C5 41C6 1C4 1H1D 2H1D CONECT 1C4 41C5 1C3 1H1E 2H1E CONECT 1C3 41C4 1C2 1H1F 2H1F CONECT 1C2 41C3 1C1 1H1G 2H1G CONECT 1C1 41C2 1C0 1H1H 2H1H CONECT 1C0 41C1 C9' 1H1I 2H1I CONECT C9' 41C0 C8' 1H9' 2H9' CONECT C8' 4 C9' C7' 1H8' 2H8' CONECT C7' 4 C8' C6' 1H7' 2H7' CONECT C6' 4 C7' C5' 1H6' 2H6' CONECT C5' 4 C6' C4' 1H5' 2H5' CONECT C4' 4 C5' C3' 1H4' 2H4' CONECT C3' 4 C4' C2' 1H3' 2H3' 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 1HA 2HB CONECT O1 2 C1 C1* CONECT C1* 4 O1 C2* O5* H1* CONECT C2* 4 C1* O2* C3* H2* CONECT O2* 2 C2* HB CONECT O5* 2 C1* C5* CONECT C5* 4 O5* C6* C4* H5* CONECT C6* 4 C5* O6* 1H6* 2H6* CONECT O6* 2 C6* H6* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* HC CONECT C3* 4 C2* C4* O3* H3* CONECT O3* 2 C3* 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 1H6C 2H6C CONECT C7 4 C6 C8 1H7C 2H7C CONECT C8 4 C7 C9 1H8C 2H8C CONECT C9 4 C8 C10 1H9C 2H9C CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT 1H2' 12C4 CONECT 2H2' 12C4 CONECT 3H2' 12C4 CONECT 1H2A 12C3 CONECT 2H2A 12C3 CONECT 1H2B 12C2 CONECT 2H2B 12C2 CONECT 1H2C 12C1 CONECT 2H2C 12C1 CONECT 1H2D 12C0 CONECT 2H2D 12C0 CONECT 1H1' 11C9 CONECT 2H1' 11C9 CONECT 1H1A 11C8 CONECT 2H1A 11C8 CONECT 1H1B 11C7 CONECT 2H1B 11C7 CONECT 1H1C 11C6 CONECT 2H1C 11C6 CONECT 1H1D 11C5 CONECT 2H1D 11C5 CONECT 1H1E 11C4 CONECT 2H1E 11C4 CONECT 1H1F 11C3 CONECT 2H1F 11C3 CONECT 1H1G 11C2 CONECT 2H1G 11C2 CONECT 1H1H 11C1 CONECT 2H1H 11C1 CONECT 1H1I 11C0 CONECT 2H1I 11C0 CONECT 1H9' 1 C9' CONECT 2H9' 1 C9' CONECT 1H8' 1 C8' CONECT 2H8' 1 C8' CONECT 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 1H4' 1 C4' CONECT 2H4' 1 C4' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H1 1 N1 CONECT H2 1 C2 CONECT 1HA 1 C1 CONECT 2HB 1 C1 CONECT H3 1 C3 CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT HB 1 O2* CONECT H3* 1 C3* CONECT H5* 1 C5* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT H4* 1 C4* CONECT H6* 1 O6* CONECT HC 1 O4* CONECT H1S 1 O1S CONECT HD 1 O2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 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 1H3 CONECT C4 3 C3 C5 1H4 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 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 N6 C10 1H11 2H11 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 1H16 CONECT N17 3 S1 1H17 2H17 CONECT O18 1 S1 CONECT O19 1 S1 CONECT 1H17 1 N17 CONECT 2H17 1 N17 CONECT 1H16 1 C16 CONECT 1H4 1 C4 CONECT 1H3 1 C3 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 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 1H3 CONECT C4 3 C3 C5 1H4 CONECT C5 3 C4 N C10 CONECT N 3 C5 C6 S7 CONECT C6 4 N 1H6 2H6 3H6 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 1H11 CONECT N12 3 S1 1H12 2H12 CONECT O13 1 S1 CONECT O14 1 S1 CONECT 1H12 1 N12 CONECT 2H12 1 N12 CONECT 1H3 1 C3 CONECT 1H11 1 C11 CONECT 1H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 END HET SG2 23 HETNAM SG2 1-METHYL-3-OXO-1,3-DIHYDRO-BENZO[C]ISOTHIAZOLE-5- HETNAM 2 SG2 SULFONIC ACID AMIDE FORMUL SG2 C8 H8 N2 O3 S2 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 1H6 2H6 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 3HOS CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT 3HOS 1 O3S END HET SGA 28 HETNAM SGA O3-SULFONYLGALACTOSE FORMUL SGA C6 H12 O9 S1 RESIDUE SGC 24 CONECT C1 4 C2 O1 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 2H6 1H6 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 2H6 1 C6 CONECT 1H6 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 SGL 15 CONECT C1 4 S1 C2 1H1 2H1 CONECT S1 2 C1 O4 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 1H3 2H3 CONECT O3 2 C3 HO3 CONECT O4 2 S1 HO4 CONECT HO4 1 O4 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT HO3 1 O3 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 1H1 2H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 1H3 2H3 CONECT O3 2 C3 HO3 CONECT S1 2 C1 HS1 CONECT HS1 1 S1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT HO3 1 O3 END HET SGM 14 HETNAM SGM MONOTHIOGLYCEROL FORMUL SGM C3 H8 O2 S1 RESIDUE SGN 33 CONECT C1 4 C2 O5 O1 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 1H6 2H6 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 3HOS CONECT S2 4 O6 O4S O5S O6S CONECT O4S 1 S2 CONECT O5S 1 S2 CONECT O6S 2 S2 6HOS CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HN 1 N CONECT HO1 1 O1 CONECT HO4 1 O4 CONECT HO3 1 O3 CONECT 3HOS 1 O3S CONECT 6HOS 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 O2* O3* CONECT S1P 1 P CONECT O1P 2 P 1HOP CONECT O5* 2 C5* *HO5 CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 1HOP 1 O1P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT *HO5 1 O5* 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 1HN2 1 N2 CONECT 2HN2 1 N2 END HET SGP 35 HETNAM SGP GUANOSINE-2',3'-CYCLOPHOSPHOROTHIOATE FORMUL SGP C10 H12 N5 O6 P1 S1 RESIDUE SGS 49 CONECT O5 2 C1 C5 CONECT C1 4 O5 O1 H18 C2 CONECT O1 2 C1 C13 CONECT C13 3 O1 C21 O32 CONECT O32 1 C13 CONECT C21 3 C13 C25 H1 CONECT C25 3 C21 C26 H2 CONECT C26 3 C25 C31 C27 CONECT C27 3 C26 H3 C28 CONECT C28 3 C27 C29 O5A 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 C3 H17 O13 CONECT O13 2 C2 H22 CONECT C3 4 C2 C4 H16 O3 CONECT O3 2 C3 H20 CONECT C4 4 C3 C5 H15 O4 CONECT O4 2 C4 H19 CONECT C5 4 O5 C4 H31 C6 CONECT C6 4 C5 H32 H33 O6 CONECT O6 2 C6 H34 CONECT H9 1 O35 CONECT H10 1 C38 CONECT H11 1 C38 CONECT H12 1 C38 CONECT H4 1 C31 CONECT H2 1 C25 CONECT H1 1 C21 CONECT H18 1 C1 CONECT H31 1 C5 CONECT H32 1 C6 CONECT H33 1 C6 CONECT H34 1 O6 CONECT H15 1 C4 CONECT H19 1 O4 CONECT H16 1 C3 CONECT H20 1 O3 CONECT H17 1 C2 CONECT H22 1 O13 CONECT H3 1 C27 CONECT H7 1 C7 CONECT H6 1 C7 CONECT H5 1 C7 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- HETNAM 2 SGS (HYDROXYMETHYL)-2H-PYRAN-2-YL 3-(4-HYDROXY-3,5- HETNAM 3 SGS DIMETHOXYPHENYL)ACRYLATE FORMUL SGS C17 H22 O10 RESIDUE SH1 67 CONECT C1 4 C2 S1 1H1C 2H1C CONECT C2 4 C1 C3 1H2C 2H2C 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 1H10 2H10 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 1H13 2H13 3H13 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 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 N4 1H18 2H18 CONECT N4 2 C18 C19 CONECT C19 3 N4 N5 N6 CONECT N5 3 C19 1H5N 2H5N CONECT N6 3 C19 1H6N 2H6N CONECT C20 4 C15 O6 1H20 2H20 CONECT O6 2 C20 HB CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 1H2C 1 C2 CONECT 2H2C 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 1H10 1 C10 CONECT 2H10 1 C10 CONECT H3 1 O3 CONECT H2 1 N2 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT HA 1 N3 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H5N 1 N5 CONECT 2H5N 1 N5 CONECT 1H6N 1 N6 CONECT 2H6N 1 N6 CONECT HB 1 O6 END HET SH1 67 HETNAM SH1 N-[(2-PHENYLETHYL)SULFONYL]-D-SERYL-N-[(1S)-4- HETNAM 2 SH1 [(DIAMINOMETHYLENE)AMINO]-1-(HYDROXYMETHYL)BUTYL]-L- HETNAM 3 SH1 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 H1 C2 C8 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 H3 C4 CONECT C4 3 C3 H4 C5 CONECT C5 3 C4 H5 C6 CONECT C6 3 C5 H6 C7 CONECT C7 3 C2 C6 H7 CONECT C8 4 C1 1H8 2H8 3H8 CONECT C9 4 P1 1H9 2H9 C10 CONECT C10 3 C9 C11 C17 CONECT C11 3 C10 H11 C12 CONECT C12 3 C11 H12 C13 CONECT C13 3 C12 N1 C16 CONECT N1 3 C13 HN1 C14 CONECT C14 3 N1 O4 C15 CONECT O4 1 C14 CONECT C15 4 C14 1H15 2H15 3H15 CONECT C16 3 C13 H16 C17 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 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN1 1 N1 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 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 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 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA SG 1HB 2HB CONECT SG 2 CB C1 CONECT C1 4 SG C2 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 1H6 2H6 3H6 CONECT C 3 CA O1 OXT CONECT OXT 2 C HXT CONECT O1 1 C CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 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 1H5 2H5 3H5 CONECT C3 4 C4 C2 1H3 2H3 CONECT C2 4 C3 C1 1H2 2H2 CONECT C1 3 C2 O1 OH1 CONECT O4 1 C4 CONECT O1 1 C1 CONECT OH1 2 C1 HO1 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 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 1H10 CONECT C11 3 C10 C12 1H11 CONECT C12 3 C11 C13 1H12 CONECT C13 3 C12 C14 1H13 CONECT C14 3 C9 C13 1H14 CONECT 1H14 1 C14 CONECT 1H13 1 C13 CONECT 1H12 1 C12 CONECT 1H11 1 C11 CONECT 1H10 1 C10 CONECT HN2 1 N2 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HN1 1 N1 CONECT HO1 1 O1 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 1H41 2H41 CONECT C42 4 C41 N1 C43 HC42 CONECT N1 3 C42 1HN1 2HN1 CONECT C43 3 C42 O41 O42 CONECT O41 1 C43 CONECT O42 2 C43 HO42 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HC5 1 C5 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT HC42 1 C42 CONECT H31 1 O31 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 1H1 1H2 CONECT C10 4 C9 C11 2H1 2H2 CONECT C11 4 C10 C12 3H1 3H2 CONECT C12 4 C11 C13 4H1 4H2 CONECT C13 4 C12 C14 5H1 5H2 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 1H1 1 C9 CONECT 1H2 1 C9 CONECT 2H1 1 C10 CONECT 2H2 1 C10 CONECT 3H1 1 C11 CONECT 3H2 1 C11 CONECT 4H1 1 C12 CONECT 4H2 1 C12 CONECT 5H1 1 C13 CONECT 5H2 1 C13 CONECT H16 1 O16 END HET SHM 35 HETSYN SHM 6-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-4-YL)- HETSYN 2 SHM HEXANOIC ACID HETNAM SHM HOMOBIOTIN FORMUL SHM C11 H18 N2 O3 S1 RESIDUE SHO 18 CONECT CA 4 C 1HAC 2HAC CB CONECT CB 4 CA 1HBC 2HBC CG CONECT CG 4 CB CD 1HGC 2HGC CONECT CD 4 CG OE1 1HDC 2HDC CONECT C 3 CA O OXT CONECT O 2 C H CONECT OE1 2 CD HE1 CONECT OXT 1 C CONECT 1HGC 1 CG CONECT 2HGC 1 CG CONECT 1HDC 1 CD CONECT 2HDC 1 CD CONECT 1HBC 1 CB CONECT 2HBC 1 CB CONECT HE1 1 OE1 CONECT 1HAC 1 CA CONECT 2HAC 1 CA CONECT H 1 O 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 1HN 2HN 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* H2* CONECT C3* 3 C2* C4* H3* CONECT C4* 3 C3* C5* O4* CONECT O4* 2 C4* C1 CONECT C5* 3 C4* C6* H5* CONECT C6* 3 C1* C5* H6* CONECT C1 4 O4* C2 O5 H1 CONECT C2 4 C1 C3 O1 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 1H6 2H6 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' 1H6' 2H6' 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT HXT 1 OXT 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 H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 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 1H6' 1 C6' CONECT 2H6' 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 2H1 1H1 CONECT C10 4 N1 C9 C11 H10 CONECT C9 4 C10 C8 2H9 1H9 CONECT C8 4 C9 C7 2H8 1H8 CONECT C7 4 C8 C6 2H7 1H7 CONECT C6 4 C7 N 2H6 1H6 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 2H3 1H3 CONECT C2 4 C3 C1 2H2 1H2 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 2H1 1 N1 CONECT 1H1 1 N1 CONECT H10 1 C10 CONECT 2H9 1 C9 CONECT 1H9 1 C9 CONECT 2H8 1 C8 CONECT 1H8 1 C8 CONECT 2H7 1 C7 CONECT 1H7 1 C7 CONECT 2H6 1 C6 CONECT 1H6 1 C6 CONECT H 1 N CONECT H4 1 C4 CONECT 2H3 1 C3 CONECT 1H3 1 C3 CONECT 2H2 1 C2 CONECT 1H2 1 C2 CONECT HO3 1 O3 CONECT HO1 1 O1 CONECT HO5 1 O5 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 SHO2 CONECT CD 4 SG2 CC 1HCD 2HCD CONECT CC 4 S1 CD 1HCC 2HCC CONECT SK 2 S1 CK6 CONECT CK6 4 SK CK5 1HK6 2HK6 CONECT CK5 4 CK6 CK4 1HK5 2HK5 CONECT CK4 4 CK5 CK3 1HK4 2HK4 CONECT CK3 4 CK4 CK2 1HK3 2HK3 CONECT CK2 3 CK3 CK1 KHC2 CONECT CK1 3 CK2 CK KHC1 CONECT CK 3 CK1 OK N CONECT OK 1 CK CONECT N 3 CK CA HN CONECT CA 4 N C CB AHC CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C HO CONECT CB 4 CA CG2 O3' BHC CONECT CG2 4 CB 1HG2 2HG2 3HG2 CONECT O3' 2 CB P CONECT P 4 O3' O1P O2P O8P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O8P 2 P 8HOP CONECT 1HCC 1 CC CONECT 2HCC 1 CC CONECT SHO2 1 OS2 CONECT 1HCD 1 CD CONECT 2HCD 1 CD CONECT 1HK6 1 CK6 CONECT 2HK6 1 CK6 CONECT 1HK5 1 CK5 CONECT 2HK5 1 CK5 CONECT 1HK4 1 CK4 CONECT 2HK4 1 CK4 CONECT 1HK3 1 CK3 CONECT 2HK3 1 CK3 CONECT KHC2 1 CK2 CONECT KHC1 1 CK1 CONECT HN 1 N CONECT AHC 1 CA CONECT BHC 1 CB CONECT HO 1 O CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 1 CG2 CONECT 2HOP 1 O2P CONECT 8HOP 1 O8P END HET SHT 52 HETNAM SHT O-PHOSPHONO-N-{(2E)-7-[(2-SULFOETHYL)DITHIO]HEPT-2- HETNAM 2 SHT ENOYL}-L-THREONINE FORMUL SHT C13 H24 N1 O10 P1 S3 RESIDUE SHU 21 CONECT C4 3 C3 C5 O4L CONECT C5 4 C4 C6 1HC5 2HC5 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 4 C6 1HC 2HC 3HC CONECT C3 4 C4 C2 1HC3 2HC3 CONECT C2 4 C3 C1 1HC2 2HC2 CONECT C1 3 C2 O1 OH1 CONECT O1 1 C1 CONECT OH1 2 C1 HH1 CONECT O4L 1 C4 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 1HC 1 C7 CONECT 2HC 1 C7 CONECT 3HC 1 C7 CONECT 1HC2 1 C2 CONECT 2HC2 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 1H2 2H2 C3 CONECT C3 4 C2 1H3 2H3 C4 CONECT C4 4 C3 1H4 2H4 C5 CONECT C5 4 C4 1H5 2H5 C6 CONECT C6 4 C5 1H6 2H6 C7 CONECT C7 4 C6 1H7 2H7 3H7 CONECT HO1 1 O1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 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 1H2N 2H2N 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 1H12 2H12 CONECT C13 4 C12 C14 O20 H13 CONECT C14 4 C13 C15 1H14 2H14 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 1H23 2H23 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 1H28 2H28 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 1H2N 1 N2 CONECT 2H2N 1 N2 CONECT H9 1 C9 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H22 1 C22 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H15 1 C15 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H20 1 O20 CONECT H16 1 C16 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H32 1 C32 CONECT H25 1 C25 CONECT H31 1 C31 CONECT 1H28 1 C28 CONECT 2H28 1 C28 END HET SHY 57 HETNAM SHY 4-[(3AS,4R,7R,8AS,8BR)-2-(1,3-BENZODIOXOL-5-YLMETHYL)- HETNAM 2 SHY 7-HYDROXY-1,3-DIOXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN- HETNAM 3 SHY 4-YL]BENZENECARBOXIMIDAMIDE FORMUL SHY C24 H24 N4 O5 RESIDUE SI2 40 CONECT C1 3 C2 O1A O1B CONECT C2 4 C1 C3 O6 O2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 O4 C5 H4 CONECT C5 4 C4 N5 C6 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 1H9 2H9 CONECT C10 3 N5 C11 O10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT N5 3 C5 C10 HN5 CONECT O1A 1 C1 CONECT O1B 2 C1 1HOB 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 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT HN5 1 N5 CONECT 1HOB 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 O6 O2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 O4 C5 H4 CONECT C5 4 C4 N5 C6 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 1H9 2H9 CONECT C10 3 N5 C11 O10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT N5 3 C5 C10 HN5 CONECT O1A 1 C1 CONECT O1B 2 C1 1HOB 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 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT HN5 1 N5 CONECT 1HOB 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 SIF 26 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 SI 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 4SI 1H5 2H5 3H5 CONECT C6 4SI 1H6 2H6 3H6 CONECT C7 4SI 1H7 2H7 3H7 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 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 1H16 2H16 3H16 CONECT C20 4 C8 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 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 1H26 2H26 3H26 CONECT C27 4 C22 1H27 2H27 3H27 CONECT C28 4 C23 1H28 2H28 3H28 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 1H33 2H33 3H33 CONECT C34 4 C25 1H34 2H34 3H34 CONECT C35 4 C24 1H35 2H35 3H35 CONECT C36 3 C32 C37 C39 CONECT C37 3 C36 C38 H37 CONECT C38 4 C37 1H38 2H38 3H38 CONECT C39 4 C36 1H39 2H39 3H39 CONECT H6 1 C6 CONECT HO2 1 O12 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 END HET SIG 77 HETNAM SIG STIGMATELLIN FORMUL SIG C30 H42 O5 RESIDUE SIH 65 CONECT C1 4 C2 C10 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 3 C2 C4 O3 CONECT O3 1 C3 CONECT C4 3 C3 C5 1H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 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 O11 2 C11 CH1 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C19 4 C10 1H19 2H19 3H19 CONECT C20 3 C17 C21 O20 CONECT O20 1 C20 CONECT C21 4 C20 1H21 2H21 3H21 CONECT CH1 3 O11 OH1 CH2 CONECT OH1 1 CH1 CONECT CH2 4 CH1 CH3 1HH2 2HH2 CONECT CH3 4 CH2 CH4 1HH3 2HH3 CONECT CH4 3 CH3 OH4 OH5 CONECT OH4 1 CH4 CONECT OH5 2 CH4 5HOH CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1HH2 1 CH2 CONECT 2HH2 1 CH2 CONECT 1HH3 1 CH3 CONECT 2HH3 1 CH3 CONECT 5HOH 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 1H1 2H1 CONECT C2 3 C1 C5 H2 CONECT C5 4 C2 C7 1H5 2H5 CONECT C7 4 C5 C10 1H7 2H7 CONECT C10 4 C7 C13 1H10 2H10 CONECT C13 4 C10 P16 1H13 2H13 CONECT P16 4 C13 O1 O20 O21 CONECT O20 1 P16 CONECT O21 2 P16 C23 CONECT C23 4 O21 1H23 2H23 C24 CONECT C24 4 C23 H24 O28 C27 CONECT C27 4 C24 O31 1H27 2H27 CONECT O28 2 C24 C30 CONECT C30 4 O28 O31 C34 C38 CONECT O31 2 C27 C30 CONECT C34 4 C30 1H34 2H34 3H34 CONECT C38 4 C30 1H38 2H38 3H38 CONECT O1 2 P16 HO1 CONECT HO1 1 O1 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H24 1 C24 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 1 C38 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 END HET SIL 41 HETSYN SIL O-[(S)-1,2-O-ISOPROPYLIDENE-SN-GLYCEROL]6-HEXENYL HETSYN 2 SIL PHOSPHONATE, O-[(S)-IPG] 6-HEXENYL PHOSPHONATE HETNAM SIL [(4S)-2,2-DIMETHYL-1,3-DIOXOLAN-4-YL]METHYL HYDROGEN HETNAM 2 SIL HEX-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 1H2 2H2 CONECT C3 4 O3 C2 C4 H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 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 H16 C24 CONECT C15 4 C16 C14 1H15 2H15 CONECT C14 4 O14 C15 C13 H14 CONECT C13 4 C8 C12 C14 H13 CONECT C9A 4 C9 1H9A 2H9A 3H9A CONECT C18 3 O14 O18 C19 CONECT C19 4 C18 C20 C22 C23 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C22 4 C19 1H22 2H22 3H22 CONECT C23 4 C19 1H23 2H23 3H23 CONECT C24 4 C16 1H24 2H24 3H24 CONECT H13 1 C13 CONECT H1B 1 O1B CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H9A 1 C9A CONECT 2H9A 1 C9A CONECT 3H9A 1 C9A CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 END HET SIM 71 HETSYN SIM DIMETHYL-COMPACTIN HETNAM SIM SIMVASTATIN FORMUL SIM C25 H40 O6 RESIDUE SIN 14 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 3 C3 O3 O4 CONECT O3 1 C4 CONECT O4 2 C4 HO4 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 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 N3 O4 O5 CONECT O4 1 S1 CONECT O5 1 S1 CONECT N3 3 S1 C15 HN3 CONECT C15 3 N3 C14 C16 CONECT C16 3 C15 C1 H16 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C2 C12 CONECT C12 4 C13 N2 1H12 2H12 CONECT N2 3 C12 C4 C7 CONECT C4 4 N2 C5 C3 H4 CONECT C5 3 C4 N1 O1 CONECT O1 1 C5 CONECT N1 3 C5 C6 HN1 CONECT C6 4 N1 1H6 2H6 3H6 CONECT C3 4 C4 C2 1H3 2H3 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 1H8 2H8 CONECT C11 3 C8 C18 C19 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H18 1 C18 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H9 1 C9 CONECT H19 1 C19 CONECT H14 1 C14 CONECT HN3 1 N3 CONECT HO6 1 O6 CONECT H16 1 C16 CONECT H1 1 C1 END HET SK2 50 HETNAM SK2 (3R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H- HETNAM 2 SK2 ISOQUINOLINE-2-CARBOXYLIC ACID BENZYL ESTER FORMUL SK2 C19 H21 N3 O6 S1 RESIDUE SK3 34 CONECT C5 4 C1 C4 N5 H5 CONECT N5 3 C5 C6 HN5 CONECT C4 4 C5 C3 O4 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 1H6 2H6 CONECT C7 3 C6 C8 C12 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 1H6 1 C6 CONECT 2H6 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- HETNAM 2 SK3 TETROL FORMUL SK3 C12 H17 N1 O4 RESIDUE SKA 21 CONECT CL4 1 C4 CONECT C4 3CL4 C5 C3 CONECT C5 3 C4 C11 C6 CONECT C11 4 C5 N10 1H11 2H11 CONECT N10 3 C11 H10 C9 CONECT C9 4 N10 C8 1H9 2H9 CONECT C8 4 C9 C6 1H8 2H8 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 H10 1 N10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H2 1 C2 CONECT H1 1 C1 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 END HET SKA 21 HETSYN SKA SK&F 64139 HETNAM SKA 7,8-DICHLORO-1,2,3,4-TETRAHYDROISOQUINOLINE FORMUL SKA C9 H9 N1 CL2 RESIDUE SKD 37 CONECT C1 3 C2 O1A O1B CONECT C2 4 C1 C3 O6 O7 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 O4 C5 H4 CONECT C5 4 C4 N5 C6 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 1H9 2H9 CONECT C10 3 N5 C11 O10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT N5 3 C5 C10 HN5 CONECT O1A 1 C1 CONECT O1B 2 C1 1HOB 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 1HOB 1 O1B CONECT 1H3 1 C3 CONECT 2H3 1 C3 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 HO8 1 O8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT HO9 1 O9 CONECT HN5 1 N5 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 END HET SKD 37 HETSYN SKD 2,7-ANHYDRO-NEU5AC HETNAM SKD 2-ACETYLAMINO-7-(1,2-DIHYDROXY-ETHYL)-3-HYDROXY-6,8- HETNAM 2 SKD DIOXA-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 1HC1 2HC1 CONECT C2 4 C3 N1 1HC2 2HC2 CONECT C3 4 C9 C2 1HC3 2HC3 CONECT N1 3 C1 C2 HN1 CONECT H1N 1 N CONECT H2N 1 N CONECT HC5 1 C5 CONECT HC4 1 C4 CONECT HC7 1 C7 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT HN1 1 N1 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 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 C9 H8 C6 CONECT C6 4 C8 H6 O7 C5 CONECT O7 2 C6 HO7 CONECT C5 4 C6 C4 1H5 2H5 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 H10 C9 CONECT C9 4 C8 C10 H9 O11 CONECT O11 2 C9 H11 CONECT HO2 1 O2 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H11 1 O11 CONECT H8 1 C8 CONECT H12 1 O12 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT 1H5 1 C5 CONECT 2H5 1 C5 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 C7 C2 C6 CONECT C2 3 C1 H2 C3 CONECT C3 4 C2 H3 O1 C4 CONECT C4 4 C3 H4 O2 C5 CONECT C5 4 C4 H5 O3 C6 CONECT C6 4 C1 C5 1H6 2H6 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 O14 C10 C9 CONECT C9 4 C8 1H9 2H9 3H9 CONECT C10 3 C8 O9 O10 CONECT O9 1 C10 CONECT O10 2 C10 H10 CONECT P2 4 O14 O11 O12 O13 CONECT O11 1 P2 CONECT O12 2 P2 H12 CONECT O13 2 P2 H13 CONECT O14 2 C8 P2 CONECT HO4 1 O4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT H4 1 C4 CONECT HO2 1 O2 CONECT H5 1 C5 CONECT H12 1 O12 CONECT H13 1 O13 CONECT H10 1 O10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H6 1 C6 CONECT 2H6 1 C6 END HET SKP 42 HETSYN SKP 5-(1-CARBOXY-1-PHOSPHONOOXY-ETHOXYL)-SHIKIMATE-3- HETSYN 2 SKP PHOSPHATE HETNAM SKP 5-(1-CARBOXY-1-PHOSPHONOOXY-ETHOXYL)-4-HYDROXY-3- HETNAM 2 SKP PHOSPHONOOXY-CYCLOHEX-1-ENECARBOXYLIC ACID FORMUL SKP C10 H16 O14 P2 RESIDUE SL1 77 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 1H3C 2H3C 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 2 C6 HO' 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 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 N5 1H22 2H22 CONECT N5 3 C22 C23 HB CONECT C23 3 N5 N6 N7 CONECT N6 3 C23 1H6N 2H6N 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 1H24 2H24 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 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT H3 1 N3 CONECT H5 1 C5 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT HB 1 N5 CONECT 1H6N 1 N6 CONECT 2H6N 1 N6 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H26 1 C26 CONECT H30 1 C30 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HO' 1 O2 CONECT H6 1 C6 CONECT H7 1 N7 END HET SL1 77 HETNAM SL1 N-((1S)-4-{[AMINO(IMINO)METHYL]AMINO}-1-FORMYLBUTYL)- HETNAM 2 SL1 2-{(3R)-3-[(BENZYLSULFONYL)AMINO]-2-OXO-5-PHENYL-2,3- HETNAM 3 SL1 DIHYDRO-1H-1,4-BENZODIAZEPIN-1-YL}ACETAMIDE FORMUL SL1 C30 H34 N7 O5 S1 RESIDUE SL2 63 CONECT PB 4 O1B O2B O3A O3B CONECT O1B 1 PB CONECT O2B 1 PB CONECT O3A 2 PB PA CONECT O3B 1 PB 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' 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' H21' O3' CONECT C1' 4 O4' C2' H1' N9 CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 H2 N1 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 HCB CC 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 H1' 1 C1' CONECT H2 1 C2 CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H4' 1 C4' CONECT H51' 1 C5' CONECT H52' 1 C5' CONECT H21' 1 C2' CONECT H3' 1 C3' CONECT H22' 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 H1CE 1 CE1 CONECT H2CE 1 CE1 CONECT H3CE 1 CE1 CONECT H4CE 1 CE2 CONECT H5CE 1 CE2 CONECT H6CE 1 CE2 END HET SL2 63 HETNAM SL2 3'-DEOXY-2'-O-(2,2,5,5-TETRAMETHYL-1-OXYL-PYRROLIN-3- HETNAM 2 SL2 YL) ADENOSINE 5'-DIPHOSPHATE FORMUL SL2 C19 H25 N6 O11 P2 RESIDUE SL3 63 CONECT N6 3 H61 H62 C6 CONECT C6 3 N6 N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 H2 N3 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 H8 N9 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 H1' C2' O4' CONECT C2' 4 C1' H21' H22' C3' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' H4' C5' C3' CONECT C5' 4 C4' H51' H52' O5' 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 O2B O1B O3B CONECT O2B 1 PB CONECT O1B 1 PB CONECT O3B 1 PB CONECT C3' 4 C2' C4' H3' O3' 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 HCB CC 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 END HET SL3 63 HETNAM SL3 2'-DEOXY-3'-O-(2,2,5,5-TETRAMETHYL-1-OXYL-PYRROLIN-3- HETNAM 2 SL3 YL) ADENOSINE 5'-DIPHOSPHATE FORMUL SL3 C19 H25 N6 O11 P2 RESIDUE SLB 40 CONECT C1 3 C2 O1A O1B CONECT C2 4 C1 C3 O6 O2 CONECT C3 4 C2 C4 1H3 2H3 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 1H9 2H9 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT N5 3 C5 C10 HN5 CONECT O1A 1 C1 CONECT O1B 2 C1 1HOB 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 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT HN5 1 N5 CONECT 1HOB 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 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 CH C3 H2 CONECT CH 4 C2 S 1HH 2HH CONECT S 2 CH HS CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 CM H4 CONECT CM 4 C4 1HM 2HM 3HM CONECT C5 4 C4 1H5 2H5 3H5 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT 1HH 1 CH CONECT 2HH 1 CH CONECT HS 1 S CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 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 1H35 2H35 3H35 CONECT C34 4 C35 C33 1H34 2H34 CONECT C33 4 C34 C32 1H33 2H33 CONECT C32 4 C33 C31 1H32 2H32 CONECT C31 4 C32 C30 1H31 2H31 CONECT C30 4 C31 C29 1H30 2H30 CONECT C29 4 C30 C28 1H29 2H29 CONECT C28 4 C29 C27 1H28 2H28 CONECT C27 4 C28 C26 1H27 2H27 CONECT C26 4 C27 C25 1H26 2H26 CONECT C25 4 C26 C24 1H25 2H25 CONECT C24 4 C25 C23 1H24 2H24 CONECT C23 4 C24 C22 1H23 2H23 CONECT C22 4 C23 C21 1H22 2H22 CONECT C21 4 C22 C20 1H21 2H21 CONECT C20 4 C21 C19 1H20 2H20 CONECT C19 4 C20 C18 1H19 2H19 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 1H 2H 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 1H41 2H41 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 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 1H17 2H17 3H17 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT HN 1 N CONECT H1 1 C1 CONECT 1H 1 C CONECT 2H 1 C CONECT H36 1 C36 CONECT H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 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 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 END HET SLF 136 HETNAM SLF SULFATE-3-D-GALACTOSYL-BETA-1-1-N-STEAROYL-D- HETNAM 2 SLF SPHINGOSINE FORMUL SLF C42 H81 N1 O11 S1 RESIDUE SLN 69 CONECT O1B 2 PB H1B CONECT PB 4 O1B O3A O2B O3B CONECT O2B 2 PB H2B CONECT O3B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O2 O1A O2A 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 CA OC CONECT OC 1 C1B CONECT CA 4 C1B CB CE HCA CONECT CB 4 CA CC HCB1 HCB2 CONECT CC 4 CB ND CC1 CC2 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 CB3 NN1 CONECT NN1 3 CB2 ON1 ON2 CONECT ON1 2NN1 H1 CONECT ON2 1NN1 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 NA1 CB5 CONECT NA1 2 CB4 NA2 CONECT NA2 2 NA1 NA3 CONECT NA3 2 NA2 HA3 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB1 CB5 HB6 CONECT HOR 1 OR 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 HCB1 1 CB CONECT HCB2 1 CB CONECT HCA 1 CA CONECT HNB 1 NB CONECT H1AA 1 C1A CONECT H2AA 1 C1A CONECT H21 1 C2' CONECT H1A 1 O1A CONECT H1B 1 O1B CONECT H2B 1 O2B CONECT H11 1 C1' CONECT H12 1 C1' CONECT HN1 1 N1 CONECT HB3 1 CB3 CONECT HA3 1 NA3 CONECT HB5 1 CB5 CONECT HB6 1 CB6 CONECT H1 1 ON1 CONECT H1CE 1 CE1 CONECT H2CE 1 CE1 CONECT H3CE 1 CE1 CONECT H4CE 1 CE2 CONECT H5CE 1 CE2 CONECT H6CE 1 CE2 END HET SLN 69 HETSYN SLN (SL-NANDP) HETNAM SLN 1-(4-AZIDO-2-NITROPHENYL)AMINO-3-(1-OXYL-2,2,5,5- HETNAM 2 SLN TETRAMETHYLPYRROLIDINYL-3-CARBAMIDO)-2- HETNAM 3 SLN PROPYLDISPHOSPHATE FORMUL SLN C18 H31 N7 O11 P2 RESIDUE SLT 82 CONECT O17 1 C17 CONECT C17 3 O17 N12 C18 CONECT C18 4 C17 1H18 2H18 3H18 CONECT N12 3 C17 C12 H11 CONECT C12 4 N12 C13 H12 C11 CONECT C13 4 C12 O13 H13 C14 CONECT O13 2 C13 C9 CONECT C14 4 C13 H14 O14 C15 CONECT O14 2 C14 H9 CONECT C15 4 C14 H15 O15 C16 CONECT O15 2 C15 H10 CONECT C16 4 C15 1H16 2H16 O16 CONECT O16 2 C16 H16 CONECT C11 4 C12 H17 O11 C10 CONECT O11 2 C11 H18 CONECT C10 4 C11 C9 1H10 2H10 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 H3 C2 C4 CONECT C4 4 C3 C5 H4 O4 CONECT C5 4 C4 O5 H5 C6 CONECT O5 2 C5 C1 CONECT C6 4 C5 1H6 2H6 O6 CONECT O6 2 C6 HO6 CONECT O4 2 C4 HO4 CONECT C2 4 C3 H2 O2 C1 CONECT O2 2 C2 HO2 CONECT C1 4 O5 C2 H1 O1 CONECT O1 2 C1 C4A CONECT C4A 4 O1 H4A C3A C5A CONECT C5A 4 C4A O5A H5A C6A CONECT O5A 2 C5A C1A CONECT C6A 4 C5A 1H6A 2H6A O6A CONECT O6A 2 C6A H6A CONECT C3A 4 C4A H3A O3A C2A CONECT O3A 2 C3A H6 CONECT C2A 4 C3A H2A O2A C1A CONECT O2A 2 C2A H7 CONECT C1A 4 O5A C2A H1A O1A CONECT O1A 2 C1A H8 CONECT H20 1 O20 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H4A 1 C4A CONECT H3A 1 C3A CONECT H6 1 O3A CONECT H2A 1 C2A CONECT H7 1 O2A CONECT H1A 1 C1A CONECT H8 1 O1A CONECT H5A 1 C5A CONECT 1H6A 1 C6A CONECT 2H6A 1 C6A CONECT H6A 1 O6A CONECT H13 1 C13 CONECT H14 1 C14 CONECT H9 1 O14 CONECT H15 1 C15 CONECT H10 1 O15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H16 1 O16 CONECT H12 1 C12 CONECT H11 1 N12 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H17 1 C11 CONECT H18 1 O11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 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 H13 S12 CONECT S12 2 C13 C11 CONECT C11 3 N15 S12 C8 CONECT C8 3 C11 N7 S9 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 H2 C1 CONECT C1 3 C6 C2 H1 CONECT N40 3 C16 H40 S17 CONECT S17 4 N40 O18 O19 O20 CONECT O18 1 S17 CONECT O19 1 S17 CONECT O20 2 S17 C21 CONECT C21 4 O20 1H21 2H21 C22 CONECT C22 4 C21 H22 O26 C23 CONECT C23 4 C22 C24 H23 O27 CONECT O27 2 C23 H27 CONECT C24 4 C23 C25 H24 O28 CONECT O28 2 C24 H28 CONECT C25 4 C24 O26 H25 N35 CONECT O26 2 C22 C25 CONECT N35 3 C25 C36 C32 CONECT C32 3 N35 C33 N31 CONECT N31 2 C32 C30 CONECT C30 3 N31 H30 N29 CONECT N29 2 C30 C34 CONECT C33 3 C32 N37 C34 CONECT C34 3 N29 C33 N38 CONECT N38 3 C34 1H38 2H38 CONECT N37 2 C33 C36 CONECT C36 3 N35 N37 H36 CONECT H10 1 O10 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H40 1 N40 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H36 1 C36 CONECT H30 1 C30 CONECT 1H38 1 N38 CONECT 2H38 1 N38 CONECT H24 1 C24 CONECT H28 1 O28 CONECT H23 1 C23 CONECT H27 1 O27 CONECT H2 1 C2 CONECT H1 1 C1 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 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA SG 1HB 2HB CONECT SG 2 CB CD CONECT CD 4 SG CE 1HD 2HD CONECT CE 4 CD NZ 1HE 2HE CONECT NZ 3 CE 1HZ 2HZ CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 1HZ 1 NZ CONECT 2HZ 1 NZ CONECT HXT 1 OXT END HET SLZ 22 HETNAM SLZ L-THIALYSINE FORMUL SLZ C5 H12 N2 O2 S1 RESIDUE SM 1 CONECT SM 0 END HET SM 1 HETNAM SM SAMARIUM (III) ION FORMUL SM SM1 3+ RESIDUE SM1 61 CONECT N6 31H6N 2H6N C18 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 1H11 2H11 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 1H22 2H22 3H22 CONECT N2 3 C8 C7 H2 CONECT C7 3 N2 C5 O4 CONECT C5 4 C7 C6 N1 H5 CONECT C6 4 C5 O3 1H6C 2H6C 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 1H1C 2H1C 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 1H6N 1 N6 CONECT 2H6N 1 N6 CONECT H4 1 N4 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H16 1 C16 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H3 1 N3 CONECT H8 1 C8 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT H2 1 N2 CONECT H5 1 C5 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT H1 1 N1 CONECT HA 1 O3 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT H19 1 C19 CONECT HB 1 C3 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HC 1 C2 CONECT H51 1 N5 END HET SM1 61 HETNAM SM1 N-(BENZYLSULFONYL)-D-SERYL-N-(4-{[AMINO(IMINO)METHYL] HETNAM 2 SM1 AMINO}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 1HAG 2HAG 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 HAB 1 CAB CONECT HAC 1 CAC CONECT HAF 1 CAF CONECT HAJ 1 NAJ CONECT HAT 1 OAT CONECT HAO 1 OAO CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAS 1 CAS CONECT HAQ 1 CAQ CONECT HAV 1 OAV CONECT 1HAG 1 CAG CONECT 2HAG 1 CAG END HET SM2 36 HETNAM SM2 (1R)-1-(2-THIENYLACETYLAMINO)-1-(3-CARBOXYPHENYL) HETNAM 2 SM2 METHYLBORONIC ACID FORMUL SM2 B1 C14 H14 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 1HAG 2HAG 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 HAB 1 CAB CONECT HAC 1 CAC CONECT HAF 1 CAF CONECT 1HAG 1 CAG CONECT 2HAG 1 CAG CONECT HAJ 1 NAJ CONECT HAT 1 OAT CONECT HAO 1 OAO CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAS 1 CAS CONECT HAQ 1 CAQ CONECT HAR 1 CAR END HET SM3 33 HETNAM SM3 (1R)-1-(2-THIENYLACETYLAMINO)-1-PHENYLMETHYLBORONIC HETNAM 2 SM3 ACID FORMUL SM3 B1 H14 C13 N1 O3 S1 RESIDUE SMA 79 CONECT C2 3 C9 C3 O1 CONECT C3 3 C2 C3M C4 CONECT C3M 4 C3 1H3M 2H3M 3H3M CONECT C4 3 C3 O4 C4A CONECT C4A 3 C4 C8A C5 CONECT C5 3 C4A C6 O5 CONECT C5M 4 O5 1H5M 2H5M 3H5M CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 O7 CONECT C7M 4 O7 1H7M 2H7M 3H7M CONECT C8 3 C7 C8A O8 CONECT C8A 3 C4A C8 O1 CONECT C9 4 C2 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 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 1H21 2H21 3H21 CONECT C22 4 C11 1H22 2H22 3H22 CONECT C23 4 O12 1H23 2H23 3H23 CONECT C24 4 C13 1H24 2H24 3H24 CONECT C25 4 O14 1H25 2H25 3H25 CONECT C26 4 C19 1H26 2H26 3H26 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 H6 1 C6 CONECT 1H3M 1 C3M CONECT 2H3M 1 C3M CONECT 3H3M 1 C3M CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT 1H7M 1 C7M CONECT 2H7M 1 C7M CONECT 3H7M 1 C7M CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 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 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 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 1H1 2H1 3H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 C5 H3 CONECT C4 4 C3 1H4 2H4 3H4 CONECT C5 3 C3 O1 O2 CONECT O1 2 C5 HO1 CONECT O2 1 C5 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 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 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA SG 1HB 2HB CONECT SG 2 CB CS CONECT CS 4 SG 1HCS 2HCS 3HCS CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HCS 1 CS CONECT 2HCS 1 CS CONECT 3HCS 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 C14 O13 H13 CONECT O13 2 C13 H4 CONECT C14 4 C13 C15 O14 H14 CONECT O14 2 C14 H3 CONECT C15 4 C14 O15 C16 H15 CONECT C16 4 C15 O16 1H16 2H16 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 C23 C21 H22 CONECT C21 4 C22 O21 O25 H21 CONECT O21 2 C21 C27 CONECT C27 4 O21 1H27 2H27 3H27 CONECT O25 2 C21 C25 CONECT C23 4 C22 C24 O23 H23 CONECT O23 2 C23 H2 CONECT C24 4 C23 C25 O24 H24 CONECT O24 2 C24 H1 CONECT C25 4 O25 C24 C26 H25 CONECT C26 4 C25 O26 1H26 2H26 CONECT O26 2 C26 H26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT H21 1 C21 CONECT H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H26 1 O26 CONECT H24 1 C24 CONECT H1 1 O24 CONECT H23 1 C23 CONECT H2 1 O23 CONECT H22 1 C22 CONECT H11 1 C11 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H16 1 O16 CONECT H14 1 C14 CONECT H3 1 O14 CONECT H13 1 C13 CONECT H4 1 O13 CONECT H12 1 C12 CONECT H5 1 O12 END HET SMD 48 HETNAM SMD METHYL-2-S-(ALPHA-D-MANNOPYRANOSYL)-2-THIO-ALPHA-D- HETNAM 2 SMD MANNOPYRANOSIDE FORMUL SMD C13 H24 O10 S1 RESIDUE SME 21 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB S 1HG 2HG CONECT S 3 CG OE CE CONECT OE 1 S CONECT CE 4 S 1HE 2HE 3HE CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 3HE 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 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB 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 1HH 2HH 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 HN2 1 N CONECT HXT 1 OXT CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT 1HH 1 CH CONECT 2HH 1 CH CONECT HO3 1 O3 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 1H5 2H5 CONECT C4 4 C5 C3 1H4 2H4 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 1HB 2HB CONECT CG 4 CB SD 1HG 2HG CONECT SD 2 CG CE CONECT CE 4 SD 1HE 2HE 3HE CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 3HE 1 CE CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT H1 1 C1 CONECT HN1 1 N1 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H61 1 O61 CONECT H12 1 O12 END HET SMG 31 HETNAM SMG N-SUCCINYL METHIONINE FORMUL SMG C9 H15 N1 O5 S1 RESIDUE SML 18 CONECT C32 4 S33 1H32 2H32 3H32 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 1H37 CONECT C38 3 C37 C39 1H38 CONECT C39 3 C38 C40 1H39 CONECT C40 3 C39 C41 1H40 CONECT C41 3 C36 C40 1H41 CONECT 1H41 1 C41 CONECT 1H40 1 C40 CONECT 1H39 1 C39 CONECT 1H38 1 C38 CONECT 1H37 1 C37 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 END HET SML 18 HETNAM SML PHENYL METHYL SULFONE FORMUL SML C7 H8 O2 S1 RESIDUE SMM 54 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C 1HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB SD 1HG 2HG CONECT SD 4 CG CE C5* 1HD CONECT CE 4 SD 1HE 2HE 3HE CONECT C5* 4 SD C4* 1H5* 2H5* 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 1HN6 2HN6 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 1HXT 2HXT 3HXT CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 3HE 1 CE CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HD 1 SD CONECT 1HA 1 CA CONECT 1HXT 1 CXT CONECT 2HXT 1 CXT CONECT 3HXT 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 1MO CONECT MO 3 S OM2 OM1 CONECT OM2 1MO CONECT OM1 1MO END HET SMO 4 HETNAM SMO DIOXOSULFIDOMOLYBDENUM(VI) ION FORMUL SMO O2 MO1 S1 RESIDUE SMP 38 CONECT P 4 CMP O1P O5* O3P CONECT CMP 4 P 1HMP 2HMP 3HMP CONECT O1P 1 P CONECT O5* 2 P C5* CONECT C5* 4 O5* 1H5* 2H5* C4* CONECT C4* 4 C5* H4* O4* C3* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* H1* N9 C2* CONECT N9 3 C1* C8 C4 CONECT C8 3 N9 H8 N7 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 1H6 2H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 H2 N3 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C3* 4 C4* H3* C2* O3* CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT O3* 2 C3* H3T CONECT O3P 2 P 3HOP CONECT 1HMP 1 CMP CONECT 2HMP 1 CMP CONECT 3HMP 1 CMP CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT 1H6 1 N6 CONECT 2H6 1 N6 CONECT H2 1 C2 CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3T 1 O3* CONECT 3HOP 1 O3P 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 1HN1 2HN1 CONECT O10 1 S2 CONECT O9 1 S2 CONECT O8 2 S2 C1 CONECT C1 4 O8 C2 1HC1 2HC1 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 1HC6 2HC6 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 1HC9 2HC9 3HC9 CONECT C8 4 C7 1HC8 2HC8 3HC8 CONECT O1 2 C2 C7 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 3HC8 1 C8 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 3HC9 1 C9 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 END HET SMS 37 HETNAM SMS SULFAMIC ACID 2,3-O-(1-METHYLETHYLIDENE)-4,5-O- HETNAM 2 SMS SULFONYL-BETA-FRUCTOPYRANOSE ESTER FORMUL SMS C9 H15 N1 O10 S2 RESIDUE SMT 47 CONECT P 4 O1P O2P O5' O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' H5' C4' 2H5' CONECT C4' 4 C5' H4' O4' C3' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' H3' O3' CONECT O3' 2 C3' HO3 CONECT C2' 4 C3' C1' O2' H2' CONECT O2' 2 C2' CA' CONECT C1' 4 O4' C2' H1' N1 CONECT N1 3 C1' C6 C2 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 H3 C4 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C5A CONECT C5A 4 C5 H5A 1H5A 2H5A CONECT C6 3 N1 C5 H6 CONECT CA' 4 O2' CB 1HA 2HA CONECT CB 4 CA' SC 1HB 2HB CONECT SC 2 CB CD CONECT CD 4 SC 1HD 2HD 3HD CONECT H5' 1 C5' CONECT 2H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT H3 1 N3 CONECT H5A 1 C5A CONECT H6 1 C6 CONECT 1HA 1 CA' CONECT 2HA 1 CA' CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 3HD 1 CD CONECT HO3 1 O3' CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A 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 CB N1 C HA CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG 1HD 2HD 3HD CONECT N1 3 CA C1 HN1 CONECT C1 3 N1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 3 C3 OD1 OD2 CONECT OD1 2 C4 HD1 CONECT OD2 1 C4 CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 3HD 1 CD CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HA 1 CA CONECT HN1 1 N1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT HD1 1 OD1 CONECT HO 1 O 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 HD2 1 CD2 CONECT HE2 1 CE2 CONECT HH1 1 OH1 CONECT HE1 1 CE1 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 1HC7 2HC7 CONECT C8 4 C10 N3 1HC8 2HC8 CONECT C9 4 C7 CL2 1HC9 2HC9 CONECT C10 4 C8 CL1 1H10 2H10 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 1HN4 2HN4 CONECT CL1 1 C10 CONECT CL2 1 C9 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT HC2 1 C2 CONECT HC5 1 C5 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 END HET SN2 34 HETNAM SN2 5-[BIS-2(CHLORO-ETHYL)-AMINO]-2,4-DINTRO-BENZAMIDE FORMUL SN2 C11 H12 N4 O5 CL2 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 1H34 2H34 3H34 CONECT C35 4 N7 1H35 2H35 3H35 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 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 END HET SN6 62 HETSYN SN6 SN6999 HETNAM SN6 1-METHYL-4-[4-[4-(4-(1-METHYLQUINOLINIUM)AMINO) HETNAM 2 SN6 BENZAMIDO]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 1H34 2H34 3H34 CONECT C35 4 N7 1H35 2H35 3H35 CONECT N36 3 C6 1H36 2H36 CONECT N37 3 C16 1H37 2H37 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 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H36 1 N36 CONECT 2H36 1 N36 CONECT 1H37 1 N37 CONECT 2H37 1 N37 END HET SN7 66 HETSYN SN7 SN7167 HETNAM SN7 4-[4-[2-AMINO-4-[4,6-(N-METHYLQUINOLINIUM)AMINO] HETNAM 2 SN7 BENZAMIDO]ANILINO]-N-METHYLPYRIDINIUM MESYLATE FORMUL SN7 C29 H29 N7 O1 2+ RESIDUE SN8 65 CONECT CBG 3 CAU CBF CBH CONECT CAU 3 CBG CAZ HAU CONECT CAZ 3 CAU CAM CAA CONECT CAA 4 CAZ 1HAA 2HAA 3HAA CONECT CAM 3 CAZ CAQ HAM CONECT CAQ 3 CAM CBH HAQ CONECT CBH 3 CBG CAQ NBJ CONECT NBJ 3 CBH CAT CAC CONECT CAC 4 NBJ 1HAC 2HAC 3HAC CONECT CAT 3 NBJ CAP HAT CONECT CAP 3 CAT CBF HAP CONECT CBF 3 CBG CAP NAX CONECT NAX 3 CBF CBC HAX CONECT CBC 3 NAX CAI CAJ CONECT CAJ 3 CBC HAJ CAL CONECT CAL 3 CAJ CBE HAL CONECT CAI 3 CBC CAK HAI CONECT CAK 3 CAI CBE HAK CONECT CBE 3 CAL CAK CAY CONECT CAY 3 CBE NAV OAD CONECT OAD 1 CAY CONECT NAV 3 CAY HAV CBA CONECT CBA 3 NAV CAE CAF CONECT CAF 3 CBA CAH HAF CONECT CAH 3 CAF CBB HAH CONECT CAE 3 CBA HAE CAG CONECT CAG 3 CAE HAG CBB CONECT CBB 3 CAH CAG NAW CONECT NAW 3 CBB HAW CBD CONECT CBD 3 NAW CAO CAN CONECT CAN 3 CBD CAR HAN CONECT CAR 3 CAN NBI HAR CONECT NBI 3 CAR CAS CAB CONECT CAB 4 NBI 1HAB 2HAB 3HAB CONECT CAS 3 NBI CAO HAS CONECT CAO 3 CBD CAS HAO CONECT HAV 1 NAV CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAX 1 NAX CONECT HAP 1 CAP CONECT HAT 1 CAT CONECT HAQ 1 CAQ CONECT HAM 1 CAM CONECT HAU 1 CAU CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 3HAA 1 CAA CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 3HAC 1 CAC CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAW 1 NAW CONECT HAO 1 CAO CONECT HAS 1 CAS CONECT HAR 1 CAR CONECT HAN 1 CAN CONECT 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT 3HAB 1 CAB CONECT HAH 1 CAH CONECT HAF 1 CAF END HET SN8 65 HETSYN SN8 SN8315 HETNAM SN8 1,6-DIMETHYL-4-(4-(4-(1-METHYLPYRIDINIUM-4-YLAMINO) HETNAM 2 SN8 PHENYLCARBAMOYL)PHENYLAMINO)QUINOLINIUM FORMUL SN8 C30 H29 N5 O1 RESIDUE SN9 66 CONECT CAA 4 OAY 1HAA 2HAA 3HAA 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 CBF CBI CONECT CBI 3 CBG CBH NBK CONECT NBK 3 CBI CAU CAC CONECT CAC 4 NBK 1HAC 2HAC 3HAC CONECT CAU 3 NBK CAQ HAU CONECT CAQ 3 CAU CBF HAQ CONECT CBF 3 CBH CAQ NAX CONECT NAX 3 CBF CBC HAX CONECT CBC 3 NAX CAK CAL CONECT CAL 3 CBC CAN HAL CONECT CAN 3 CAL CBE HAN CONECT CAK 3 CBC CAM HAK CONECT CAM 3 CAK CBE HAM CONECT CBE 3 CAN CAM CAZ CONECT CAZ 3 CBE OAD NAV CONECT OAD 1 CAZ CONECT NAV 3 CAZ CBA HAV CONECT CBA 3 NAV CAG CAH CONECT CAH 3 CBA CAJ HAH CONECT CAJ 3 CAH CBB HAJ CONECT CAG 3 CBA CAI HAG CONECT CAI 3 CAG CBB HAI CONECT CBB 3 CAJ CAI NAW CONECT NAW 3 CBB CBD HAW CONECT CBD 3 NAW CAP CAO CONECT CAO 3 CBD CAS HAO CONECT CAS 3 CAO NBJ HAS CONECT NBJ 3 CAS CAT CAB CONECT CAB 4 NBJ 1HAB 2HAB 3HAB CONECT CAT 3 NBJ CAP HAT CONECT CAP 3 CBD CAT HAP CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 3HAA 1 CAA CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAR 1 CAR CONECT HAX 1 NAX CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAL 1 CAL CONECT HAV 1 NAV CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAW 1 NAW CONECT HAP 1 CAP CONECT HAT 1 CAT CONECT 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT 3HAB 1 CAB CONECT HAS 1 CAS CONECT HAO 1 CAO CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAQ 1 CAQ CONECT HAU 1 CAU CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 3HAC 1 CAC END HET SN9 66 HETSYN SN9 SN8224 HETNAM SN9 8-METHOXY-1-METHYL-4-(4-(4-(1-METHYLPYRIDINIUM-4- HETNAM 2 SN9 YLAMINO)PHENYLCARBAMOYL)PHENYLAMINO)QUINOLINIUM FORMUL SN9 C30 H29 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 1H14 2H14 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 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C49 1H24 2H24 CONECT N25 3 C26 C33 H25 CONECT C26 4 N25 C27 C31 H26 CONECT C27 4 C26 C28 1H27 2H27 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 1H46 2H46 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 1H53 2H53 CONECT S54 2 C53 H54 CONECT C55 3 C52 O56 N57 CONECT O56 1 C55 CONECT N57 3 C55 1H57 2H57 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 1H14 1 C14 CONECT 2H14 1 C14 CONECT H15 1 C15 CONECT H16 1 N16 CONECT H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H30 1 O30 CONECT H25 1 N25 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT H45 1 C45 CONECT H44 1 C44 CONECT H42 1 C42 CONECT H47 1 C47 CONECT H37 1 O37 CONECT H38 1 O38 CONECT H18 1 N18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H51 1 N51 CONECT H52 1 C52 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT H54 1 S54 CONECT 1H57 1 N57 CONECT 2H57 1 N57 END HET SNA 98 HETNAM SNA N-{1-[5-(1-CARBAMOYL-2-MERCAPTO-ETHYLCARBAMOYL)- HETNAM 2 SNA PENTYLCARBAMOYL]-2-[4-(DIFLUORO-PHOSPHONO-METHYL)- HETNAM 3 SNA PHENYL]-ETHYL}-3-{2-[4-(DIFLUORO-PHOSPHONO-METHYL)- HETNAM 4 SNA PHENYL]-ACETYLAMINO}-SUCCINAMIC ACID FORMUL SNA C32 H41 N5 O13 F4 P2 S1 RESIDUE SNC 15 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA SG 1HB 2HB 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 AP 4AO1 AO2 AO5* O3 CONECT AO1 1AP CONECT AO2 2AP 2HOA CONECT AO5* 2AP AC5* CONECT AC5* 4AO5* AC4* AH51 AH52 CONECT AC4* 4AC5* AO4* AC3* AH4* CONECT AO4* 2AC4* AC1* CONECT AC3* 4AC4* AO3* AC2* AH3* CONECT AO3* 2AC3* AHO3 CONECT AC2* 4AC3* AO2* AC1* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC1* 4AO4* AC2* AN9 AH1* CONECT AN9 3AC1* AC8 AC4 CONECT AC8 3AN9 AN7 AH8 CONECT AN7 2AC8 AC5 CONECT AC5 3AN7 AC6 AC4 CONECT AC6 3AC5 AN6 AN1 CONECT AN6 3AC6 AH61 AH62 CONECT AN1 2AC6 AC2 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN9 AC5 AN3 CONECT O3 2AP NP CONECT NP 4 O3 NO1 NO2 NO5* CONECT NO1 1NP CONECT NO2 1NP CONECT NO5* 2NP NC5* CONECT NC5* 4NO5* NC4* NH51 NH52 CONECT NC4* 4NC5* NO4* NC3* NH4* CONECT NO4* 2NC4* NC1* CONECT NC3* 4NC4* NO3* NC2* NH3* CONECT NO3* 2NC3* NHO3 CONECT NC2* 4NC3* NO2* NC1* NH2* CONECT NO2* 2NC2* NHO2 CONECT NC1* 4NO4* NC2* NN1 NH1* CONECT NN1 3NC1* NC2 NC6 CONECT NC2 3NN1 NC3 NH2 CONECT NC3 3NC2 NC7 NC4 CONECT NC7 3NC3 NS7 NN7 CONECT NS7 1NC7 CONECT NN7 3NC7 NH71 NH72 CONECT NC4 3NC3 NC5 NH4 CONECT NC5 3NC4 NC6 NH5 CONECT NC6 3NN1 NC5 NH6 CONECT 2HOA 1AO2 CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT AH4* 1AC4* CONECT AH3* 1AC3* CONECT AHO3 1AO3* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH1* 1AC1* CONECT AH8 1AC8 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH2 1AC2 CONECT NH51 1NC5* CONECT NH52 1NC5* CONECT NH4* 1NC4* CONECT NH3* 1NC3* CONECT NHO3 1NO3* CONECT NH2* 1NC2* CONECT NHO2 1NO2* CONECT NH1* 1NC1* CONECT NH2 1NC2 CONECT NH71 1NN7 CONECT NH72 1NN7 CONECT NH4 1NC4 CONECT NH5 1NC5 CONECT NH6 1NC6 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 1H6C 2H6C CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 1H8C 2H8C 3H8C CONECT CM 4SE 1HMC 2HMC 3HMC 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 HA 1 N2 CONECT H4 1 C4 CONECT HB 1 O3 CONECT H5 1 C5 CONECT HC 1 O4 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT H6 1 O6 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 3H8C 1 C8 CONECT 1HMC 1 CM CONECT 2HMC 1 CM CONECT 3HMC 1 CM END HET SNG 33 HETNAM SNG METHYL 2-ACETAMIDO-1,2-DIDEOXY-1-SELENO-BETA-D- HETNAM 2 SNG GLUCOPYRANOSIDE FORMUL SNG C9 H17 N1 O5 SE1 RESIDUE SNH 45 CONECT C1 3 S5 C2 C22 CONECT C2 3 C1 H2 C3 CONECT C3 3 C2 C4 N9 CONECT C4 3 C3 C6 S5 CONECT S5 2 C1 C4 CONECT C6 3 C4 O7 O8 CONECT O7 2 C6 HO7 CONECT O8 1 C6 CONECT N9 3 C3 HN9 S11 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 H15 C16 CONECT C16 3 C15 H16 C17 CONECT C17 3 C16 C18 C21 CONECT C18 3 C17 H18 C19 CONECT C19 3 C14 C18 C20 CONECT C20 4 C19 1H20 2H20 3H20 CONECT C21 4 C17 1H21 2H21 3H21 CONECT C22 3 C1 S26 C23 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 O29 C28 CONECT C28 4 C27 1H28 2H28 3H28 CONECT O29 1 C27 CONECT HO7 1 O7 CONECT H2 1 C2 CONECT HN9 1 N9 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT H24 1 C24 CONECT H23 1 C23 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 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 H5* C5* CONECT C5* 4 O5* 1H5* 2H5* C4* CONECT C4* 4 C5* H4* O4* C3* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* H1* N9 C2* CONECT N9 3 C1* C8 C4 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 H2 N1 CONECT N1 3 C2 HN1 C6 CONECT C6 3 N1 C5 SE 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* H2* O2* C3* CONECT O2* 2 C2* H1 CONECT C3* 4 C4* C2* H3* O3* CONECT O3* 2 C3* H3 CONECT H5* 1 O5* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN1 1 N1 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- HETNAM 2 SNI YL)-1,9-DIHYDRO-PURINE-6-THIONE FORMUL SNI C10 H12 N4 O4 SE1 RESIDUE SNL 61 CONECT C8 4 C7 C9 1H8 2H8 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C10 C6 C9 CONECT C2 4 C1 C20 C11 C24 CONECT C6 4 C5 C7 C23 H6 CONECT C1 4 C2 C12 1H1 2H1 CONECT C3 4 C4 C24 1H3 2H3 CONECT C7 4 C8 C6 1H7 2H7 CONECT C9 4 C8 C5 C13 O58 CONECT C10 4 C5 1H10 2H10 3H10 CONECT C11 4 C2 1H11 2H11 3H11 CONECT C12 4 C1 C18 1H12 2H12 CONECT C13 4 C9 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 3 C14 O57 O58 CONECT C16 3 C17 O59 S61 CONECT C17 4 C16 1H17 2H17 3H17 CONECT C18 3 C12 C19 O60 CONECT C19 3 C18 C20 H19 CONECT C20 3 C2 C19 C21 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 S61 C23 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 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H19 1 C19 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H24 1 C24 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H23 1 C23 END HET SNL 61 HETSYN SNL 17-HYDROXY-7ALPHA-MERCAPTO-3-OXO-17ALPHA-PREGN-4-ENE- HETSYN 2 SNL 21- 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 C4 N3 H3 CONECT N3 3 C3 1HN3 2HN3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 3 N1 C4 O5 CONECT O2 1 C2 CONECT O5 1 C5 CONECT HN 1 N1 CONECT H3 1 C3 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 END HET SNN 14 HETNAM SNN 3-AMINOSUCCINIMIDE FORMUL SNN C4 H6 N2 O2 RESIDUE SNO 12 CONECT C1 3 N1 C6 C2 CONECT C2 2 C1 C3 CONECT C3 2 C2 C4 CONECT C4 3 C3 C5 C7 CONECT C5 2 C4 C6 CONECT C6 2 C1 C5 CONECT C7 3 C4 C8 O3 CONECT C8 2 C7 O3 CONECT N1 3 C1 O1 O2 CONECT O1 1 N1 CONECT O2 1 N1 CONECT O3 2 C7 C8 END HET SNO 12 HETSYN SNO (2S)-2-(4-NITROPHENYL)OXIRANE HETNAM SNO (S)-PARA-NITROSTYRENE OXIDE FORMUL SNO C8 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 2H11 1H11 CONECT C12 4 C11 O2 C13 H12 CONECT O2 2 C12 1H2O CONECT C13 4 C12 N1 2H13 1H13 CONECT N1 3 C13 C14 H1 CONECT C14 4 N1 C15 C16 H14 CONECT C15 4 C14 3H15 2H15 1H15 CONECT C16 4 C14 3H16 2H16 1H16 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 2H11 1 C11 CONECT 1H11 1 C11 CONECT H12 1 C12 CONECT 1H2O 1 O2 CONECT 2H13 1 C13 CONECT 1H13 1 C13 CONECT H1 1 N1 CONECT H14 1 C14 CONECT 3H15 1 C15 CONECT 2H15 1 C15 CONECT 1H15 1 C15 CONECT 3H16 1 C16 CONECT 2H16 1 C16 CONECT 1H16 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 1H1 1H2 CONECT C13 4 C12 C14 2H1 2H2 CONECT C14 4 C13 C15 3H1 3H2 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 1H1 1 C12 CONECT 1H2 1 C12 CONECT 2H1 1 C13 CONECT 2H2 1 C13 CONECT 3H1 1 C14 CONECT 3H2 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 H14 C5 CONECT C5 3 O14 O15 C1 CONECT O15 1 C5 CONECT C1 4 C5 C4 C3 C2 CONECT C4 4 C1 H4 C12 C13 CONECT C12 4 C4 1H12 2H12 C6 CONECT C6 4 C12 H6 C10 C2 CONECT C10 4 C6 1H10 2H10 C3 CONECT C3 4 C1 C10 C11 C9 CONECT C11 3 C3 H11 O19 CONECT O19 1 C11 CONECT C9 4 C3 H9 C18 C16 CONECT C18 4 C9 1H18 2H18 C24 CONECT C24 4 C18 1H24 2H24 C22 CONECT C22 4 C24 H22 C25 C16 CONECT C25 4 C22 1H25 2H25 3H25 CONECT C16 4 C9 C22 H16 C7 CONECT C7 4 C16 1H7 2H7 C2 CONECT C2 4 C1 C6 C7 C8 CONECT C8 4 C2 1H8 2H8 O17 CONECT O17 2 C8 C52 CONECT C52 4 O17 H52 O56 C53 CONECT O56 2 C52 C56 CONECT C56 4 O56 H56 C61 C55 CONECT C61 4 C56 1H61 2H61 3H61 CONECT C55 4 C56 H55 O64 C54 CONECT O64 2 C55 C65 CONECT C65 4 O64 1H65 2H65 3H65 CONECT C54 4 C55 H54 O60 C53 CONECT O60 2 C54 H60 CONECT C53 4 C52 C54 H53 O57 CONECT O57 2 C53 H57 CONECT C13 4 C4 H13 C20 C21 CONECT C20 4 C13 1H20 2H20 3H20 CONECT C21 4 C13 1H21 2H21 3H21 CONECT H14 1 O14 CONECT H4 1 C4 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H6 1 C6 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 C11 CONECT H9 1 C9 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H22 1 C22 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT H16 1 C16 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H52 1 C52 CONECT H56 1 C56 CONECT 1H61 1 C61 CONECT 2H61 1 C61 CONECT 3H61 1 C61 CONECT H55 1 C55 CONECT 1H65 1 C65 CONECT 2H65 1 C65 CONECT 3H65 1 C65 CONECT H54 1 C54 CONECT H60 1 O60 CONECT H53 1 C53 CONECT H57 1 O57 CONECT H13 1 C13 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 END HET SO1 77 HETSYN SO1 SORDARIN HETNAM SO1 [1R-(1.ALPHA.,3A.BETA.,4.BETA.,4A.BETA.,7.BETA., HETNAM 2 SO1 7A.ALPHA.,8A.BETA.)]8A-[(6-DEOXY-4-O-METHYL-BETA-D- HETNAM 3 SO1 ALTROPYRANOSYLOXY)METHYL]-4-FORMYL-4,4A,5,6,7,7A,8,8A- HETNAM 4 SO1 OCTAHYDRO-7-METHYL-3-(1-METHYLETHYL)-1,4-METHANO-S- HETNAM 5 SO1 INDACENE-3A(1H)-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 1HNB 2HNB CONECT C12 4 C4 O1 1H12 2H12 CONECT O1 2 C12 HO1 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1HNB 1 N11 CONECT 2HNB 1 N11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT HO1 1 O1 END HET SOA 18 HETNAM SOA ISATOIC ANHYDRIDE FORMUL SOA C7 H9 N1 O1 RESIDUE SOC 15 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA SE 1HB 2HB CONECT SE 3 CB OD1 OD2 CONECT OD1 1SE CONECT OD2 1SE CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HXT 1 OXT END HET SOC 15 HETNAM SOC DIOXYSELENOCYSTEINE FORMUL SOC C3 H6 N1 O4 SE1 RESIDUE SOD 75 CONECT C1 4 C5 C4 C3 C2 CONECT C2 4 C1 C7 C6 C8 CONECT C3 4 C1 C10 C11 C9 CONECT C4 3 C1 C12 C13 CONECT C5 3 C1 O14 O15 CONECT C6 4 C2 C12 H6 C10 CONECT C7 4 C2 C16 1H7 2H7 CONECT C8 4 C2 1H8 2H8 O17 CONECT C9 4 C3 H9 C18 C16 CONECT C10 4 C3 C6 1H10 2H10 CONECT C11 3 C3 H11 O19 CONECT C12 3 C4 C6 H12 CONECT C13 4 C4 H13 C20 C21 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 1H18 2H18 C24 CONECT O19 1 C11 CONECT C20 4 C13 1H20 2H20 3H20 CONECT C21 4 C13 1H21 2H21 3H21 CONECT C22 4 C16 C24 H22 C25 CONECT C24 4 C18 C22 H24 CL5 CONECT C25 4 C22 1H25 2H25 3H25 CONECT C52 4 O17 H52 O56 C53 CONECT C53 4 C52 C54 1H53 2H53 CONECT C54 4 C53 C64 C55 H54 CONECT C55 4 C54 C56 H55 O64 CONECT C56 4 C55 O56 H56 C61 CONECT O56 2 C52 C56 CONECT C61 4 C56 1H61 2H61 3H61 CONECT O64 2 C55 C65 CONECT C65 4 O64 1H65 2H65 C64 CONECT CL5 1 C24 CONECT C64 3 C54 C65 C70 CONECT C70 3 C64 1H70 2H70 CONECT H14 1 O14 CONECT H12 1 C12 CONECT H6 1 C6 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 C11 CONECT H9 1 C9 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H24 1 C24 CONECT H22 1 C22 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT H16 1 C16 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H52 1 C52 CONECT H56 1 C56 CONECT 1H61 1 C61 CONECT 2H61 1 C61 CONECT 3H61 1 C61 CONECT H55 1 C55 CONECT 1H65 1 C65 CONECT 2H65 1 C65 CONECT 1H70 1 C70 CONECT 2H70 1 C70 CONECT H54 1 C54 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT H13 1 C13 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 END HET SOD 75 HETNAM SOD (1S,4S,5S,6R,9S,11S)-6-CHLORO-9-FORMYL-13-ISOPROPYL-5- HETNAM 2 SOD METHYL-2-({[(3AR,5R,7R ,7AS)-7-METHYL-3- HETNAM 3 SOD METHYLENEHEXAHYDRO-2H-FURO[2,3-C]PYRAN-5-YL]OXY} HETNAM 4 SOD METHYL)TETR ACYCLO[7.4.0.02,11.04,8]TRIDEC-12-ENE-1- HETNAM 5 SOD CARBOXYLIC ACI FORMUL SOD C29 H39 O6 CL1 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 1H6 2H6 CONECT C1' 4 C2' S1 1H1' 2H1' CONECT C2' 4 C1' C3' 1H2' 2H2' CONECT C3' 4 C2' C4' 1H3' 2H3' CONECT C4' 4 C3' C5' 1H4' 2H4' CONECT C5' 4 C4' C6' 1H5' 2H5' CONECT C6' 4 C5' C7' 1H6' 2H6' CONECT C7' 4 C6' C8' 1H7' 2H7' CONECT C8' 4 C7' 1H8' 2H8' 3H8' 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 HO6 1 O6 CONECT 1H6 1 C6 CONECT 2H6 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 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H4' 1 C4' CONECT 2H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT 1H8' 1 C8' CONECT 2H8' 1 C8' CONECT 3H8' 1 C8' END HET SOG 48 HETSYN SOG 1-S-OCTYL-BETA-D-THIOGLUCOSIDE HETNAM SOG 2-HYDROXYMETHYL-6-OCTYLSULFANYL-TETRAHYDRO-PYRAN-3,4, HETNAM 2 SOG 5-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 1H1 2H1 3H1 CONECT HP1 1 P1 CONECT HO1 1 O1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 END HET SOM 9 HETNAM SOM METHYL PHOSPHINIC ACID FORMUL SOM C1 H5 O2 P1 RESIDUE SON 42 CONECT PB 4 CB O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PB H3B CONECT CB 4 PB CA 1HB 2HB CONECT CA 3 CB O5' OA CONECT OA 1 CA CONECT O5' 2 CA C5' CONECT C5' 4 O5' C4' 1H5' 2H5' 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 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 1HN6 2HN6 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 O2' 2 C2' H3 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H1 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT H2B 1 O2B CONECT H3B 1 O3B CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H2' 1 C2' CONECT H3 1 O2' END HET SON 42 HETNAM SON ADENOSINE PHOSPHONOACETIC ACID FORMUL SON C12 H16 N5 O8 P1 RESIDUE SOP 92 CONECT N6 3 C6 1HN6 2HN6 CONECT C6 3 N6 C5 N1 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N9 C5 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 O4* 2 C1* C4* CONECT C2* 4 C1* C3* O2* H2* CONECT O2* 2 C2* HO2* CONECT C3* 4 C2* O3* C4* H3* CONECT O3* 2 C3* P3 CONECT P3 4 O3* O31 O33 O32 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* 1H5* 2H5* CONECT O5* 2 C5* P1 CONECT P1 4 O5* O6 O12 O11 CONECT O11 2 P1 HO11 CONECT O12 1 P1 CONECT O6 2 P1 P2 CONECT P2 4 O6 O22 O7 O21 CONECT O21 2 P2 HO21 CONECT O22 1 P2 CONECT O7 2 P2 CP9 CONECT CP9 4 O7 CP8 1HP9 2HP9 CONECT CP8 4 CP9 CP7 CPB CPA CONECT CPB 4 CP8 1HPB 2HPB 3HPB CONECT CPA 4 CP8 1HPA 2HPA 3HPA CONECT CP7 4 CP8 CP6 OP3 HP7 CONECT OP3 2 CP7 HOP3 CONECT CP6 3 CP7 NP2 OP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HNP2 CONECT CP5 4 NP2 CP4 1HP5 2HP5 CONECT CP4 4 CP5 CP3 1HP4 2HP4 CONECT CP3 3 CP4 NP1 OP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HNP1 CONECT CP2 4 NP1 CP1 1HP2 2HP2 CONECT CP1 4 CP2 S 1HP1 2HP1 CONECT S 2 CP1 CA1 CONECT CA1 4 S CA2 1HA1 2HA1 CONECT CA2 3 CA1 CA3 OA1 CONECT OA1 1 CA2 CONECT CA3 4 CA2 1HA3 2HA3 3HA3 CONECT 1HN6 1 N6 CONECT 2HN6 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT HO11 1 O11 CONECT HO21 1 O21 CONECT 1HP9 1 CP9 CONECT 2HP9 1 CP9 CONECT 1HPB 1 CPB CONECT 2HPB 1 CPB CONECT 3HPB 1 CPB CONECT 1HPA 1 CPA CONECT 2HPA 1 CPA CONECT 3HPA 1 CPA CONECT HP7 1 CP7 CONECT HOP3 1 OP3 CONECT HNP2 1 NP2 CONECT 1HP5 1 CP5 CONECT 2HP5 1 CP5 CONECT 1HP4 1 CP4 CONECT 2HP4 1 CP4 CONECT HNP1 1 NP1 CONECT 1HP2 1 CP2 CONECT 2HP2 1 CP2 CONECT 1HP1 1 CP1 CONECT 2HP1 1 CP1 CONECT 1HA1 1 CA1 CONECT 2HA1 1 CA1 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT 3HA3 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- HETNAM 2 SOP (PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL (3R)-3- HETNAM 3 SOP HYDROXY-2,2-DIMETHYL-4-OXO-4-{[3-OXO-3-({2-[(2- HETNAM 4 SOP OXOPROPYL)THIO]ETHYL}AMINO)PROPYL]AMINO}BUTYL HETNAM 5 SOP DIHYDROGEN DIPHOSPHATE FORMUL SOP C24 H40 N7 O17 P3 S1 RESIDUE SOR 26 CONECT C1 4 C2 O1 1H1 2H1 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 1H6 2H6 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 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 17 CONECT O1 2 C2 C6 CONECT C2 4 O1 C3 1H2 2H2 CONECT C3 4 C2 N4 1H3 2H3 CONECT N4 3 C3 C5 S CONECT C5 4 N4 C6 1H5 2H5 CONECT C6 4 O1 C5 1H6 2H6 CONECT S 3 N4 O1S O2S CONECT O1S 1 S CONECT O2S 1 S CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 END HET SOT 17 HETNAM SOT N-SULFONYLMORPHOLINE FORMUL SOT C4 H8 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 C2 C11 H3 CONECT C11 3 C3 O13 O12 CONECT O13 1 C11 CONECT O12 2 C11 H12 CONECT C2 4 C3 S1 C10 C9 CONECT C10 4 C2 1H10 2H10 3H10 CONECT C9 4 C2 1H9C 2H9C 3H9C CONECT S1 4 C2 O5 C5 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 1H17 2H17 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 H5 1 C5 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 3H9C 1 C9 CONECT H6 1 C6 CONECT H14 1 N14 CONECT H12 1 O12 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HS 1 S1 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- HETNAM 2 SOX DIMETHYL-7-OXO-4LAMBDA~4~-THIA-1-AZABICYCLO[3.2.0]HEPT HETNAM 3 SOX -6-YL]-2-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 1HN 2HN CONECT CB 4 CA OG 1HBC 2HBC 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 1H7C 2H7C 3H7C CONECT C8 4 C6 1H8C 2H8C 3H8C 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 1H19 2H19 3H19 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 1HN 1 N CONECT 2HN 1 N CONECT 1HBC 1 CB CONECT 2HBC 1 CB CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 3H7C 1 C7 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 3H8C 1 C8 CONECT H9 1 C9 CONECT H11 1 O11 CONECT H13 1 N13 CONECT H14 1 N14 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 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 C24 F40 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 N17 O19 O20 CONECT O19 1 S18 CONECT O20 1 S18 CONECT N17 3 S18 H17 C9 CONECT C9 3 N17 C10 N8 CONECT C10 3 C9 H10 C6 CONECT C6 3 C10 N7 C4 CONECT C4 3 C6 C5 S3 CONECT C5 3 C4 H5 C1 CONECT C1 3 C5 H1 C2 CONECT C2 3 C1 H2 S3 CONECT S3 2 C4 C2 CONECT N7 2 C6 N8 CONECT N8 3 C9 N7 C11 CONECT C11 3 N8 C16 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 F27 CONECT F27 1 C14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT H17 1 N17 CONECT H10 1 C10 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H22 1 C22 END HET SP0 41 HETNAM SP0 3-FLUORO-N-[1-(4-FLUOROPHENYL)-3-(2-THIENYL)-1H- HETNAM 2 SP0 PYRAZOL-5-YL]BENZENESULFONAMIDE FORMUL SP0 C19 H13 N3 O2 F2 S2 RESIDUE SP1 34 CONECT P 4 S1P O2P O5* O3* CONECT S1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H2* 1 C2* CONECT *HO2 1 O2* CONECT H1* 1 C1* CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H8 1 C8 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- HETNAM 2 SP1 D][1,3,2]DIOXAPHOSPHININE-2,7-DIOL FORMUL SP1 C10 H12 N5 O5 P1 S1 RESIDUE SP2 104 CONECT CMA 4 O1 1HMA 2HMA 3HMA CONECT O1 2 CMA C1 CONECT C1 4 O1 C2 CM1 CM2 CONECT CM1 4 C1 1HM1 2HM1 3HM1 CONECT CM2 4 C1 1HM2 2HM2 3HM2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 3 C4 C6 CM3 CONECT CM3 4 C5 1HM3 2HM3 3HM3 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 CM4 CONECT CM4 4 C9 1HM4 2HM4 3HM4 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 CM5 CONECT CM5 4 C13 1HM5 2HM5 3HM5 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 H15 C16 CONECT C16 3 C15 H16 C17 CONECT C17 3 C16 H17 C18 CONECT C18 3 C17 C19 CM6 CONECT CM6 4 C18 1HM6 2HM6 3HM6 CONECT C19 3 C18 H19 C20 CONECT C20 3 C19 H20 C21 CONECT C21 3 C20 H21 C22 CONECT C22 3 C21 CM7 C23 CONECT CM7 4 C22 1HM7 2HM7 3HM7 CONECT C23 4 C22 1H23 2H23 C24 CONECT C24 4 C23 1H24 2H24 C25 CONECT C25 3 C24 H25 C26 CONECT C26 3 C25 CM8 C27 CONECT CM8 4 C26 1HM8 2HM8 3HM8 CONECT C27 4 C26 1H27 2H27 C28 CONECT C28 4 C27 1H28 2H28 C29 CONECT C29 3 C28 H29 C30 CONECT C30 3 C29 CMB CM9 CONECT CMB 4 C30 1HMB 2HMB 3HMB CONECT CM9 4 C30 1HM9 2HM9 3HM9 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 1HM7 1 CM7 CONECT 2HM7 1 CM7 CONECT 3HM7 1 CM7 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H25 1 C25 CONECT 1HM8 1 CM8 CONECT 2HM8 1 CM8 CONECT 3HM8 1 CM8 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H29 1 C29 CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT 1HM9 1 CM9 CONECT 2HM9 1 CM9 CONECT 3HM9 1 CM9 CONECT 1HM6 1 CM6 CONECT 2HM6 1 CM6 CONECT 3HM6 1 CM6 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT 1HM3 1 CM3 CONECT 2HM3 1 CM3 CONECT 3HM3 1 CM3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT 1HM1 1 CM1 CONECT 2HM1 1 CM1 CONECT 3HM1 1 CM1 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT 1HM4 1 CM4 CONECT 2HM4 1 CM4 CONECT 3HM4 1 CM4 CONECT 1HM5 1 CM5 CONECT 2HM5 1 CM5 CONECT 3HM5 1 CM5 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 C33 F35 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 C10 C3 CONECT C3 3 C6 C2 S4 CONECT C2 3 C3 H2 C1 CONECT C1 3 C2 H1 C5 CONECT C5 3 C1 H5 S4 CONECT S4 2 C3 C5 CONECT C10 3 C6 C9 H10 CONECT C9 3 N8 C10 N11 CONECT N11 3 C9 H11 S12 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 H16 C17 CONECT C20 3 C15 C19 H20 CONECT C19 3 C20 C18 C25 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 H11 1 N11 CONECT H10 1 C10 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H20 1 C20 END HET SP3 47 HETNAM SP3 N-[1-(4-FLUOROPHENYL)-3-(2-THIENYL)-1H-PYRAZOL-5-YL]- HETNAM 2 SP3 3,5-BIS(TRIFLUOROMETHYL)BENZENESULFONAMIDE FORMUL SP3 C21 H12 N3 O2 F7 S2 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 1H6 2H6 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 1H6 1 C6 CONECT 2H6 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 CH10 CONECT C11 3 C10 C12 CH11 CONECT C12 3 C11 C13 N15 CONECT C13 3 C12 C14 CH13 CONECT C14 3 C9 C13 CH14 CONECT N15 3 C12 C16 NH15 CONECT C16 3 N15 C17 O22 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 3 C19 O21 O23 CONECT O21 1 C20 CONECT O22 1 C16 CONECT O23 2 C20 OH23 CONECT OH23 1 O23 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT NH15 1 N15 CONECT CH13 1 C13 CONECT CH14 1 C14 CONECT CH11 1 C11 CONECT CH10 1 C10 CONECT HC8 1 C8 CONECT HC7 1 C7 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 END HET SPB 42 HETSYN SPB 5-OXO-5-({4-[(E)-2-PHENYLVINYL]PHENYL}AMINO)PENTANOIC HETSYN 2 SPB ACID; N-(TRANS-4-STILBENYL)-5-AMINO-5-OXO-PENTANOIC HETSYN 3 SPB 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 1HC2 CONECT C3 3 C2 C4 1HC3 CONECT C4 3 C3 C5 O35 CONECT C5 3 C4 C6 1HC5 CONECT C6 3 C1 C5 1HC6 CONECT S11 4 C1 O12 O13 N14 CONECT O12 1 S11 CONECT O13 1 S11 CONECT O35 2 C4 C8 CONECT C8 4 O35 1HC8 2HC8 3HC8 CONECT N14 3 S11 C15 C18 CONECT C15 4 N14 C16 C29 1H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 N23 1H17 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 1H18 2H18 CONECT N23 3 C17 O24 1H23 CONECT O24 2 N23 C25 CONECT C25 4 O24 1H25 2H25 3H25 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H23 1 N23 CONECT 1H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1HC6 1 C6 CONECT 1HC5 1 C5 CONECT 1HC2 1 C2 CONECT 1HC3 1 C3 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 3HC8 1 C8 CONECT H32 1 N32 CONECT H33 1 O33 END HET SPC 42 HETNAM SPC N-HYDROXY 1N(4-METHOXYPHENYL)SULFONYL-4-(Z,E-N- HETNAM 2 SPC METHOXYIMINO)PYRROLIDINE-2R-CARBOXAMIDE FORMUL SPC C13 H19 N3 O6 S1 RESIDUE SPD 29 CONECT N1 3 C2 1HN1 2HN1 CONECT C2 4 N1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 N6 1H5 2H5 CONECT N6 3 C5 C7 HN6 CONECT C7 4 N6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 N10 1H9 2H9 CONECT N10 3 C9 1H10 2H10 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT HN6 1 N6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 N10 CONECT 2H10 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 1HN1 2HN1 CONECT C2 4 N1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 N5 1H4 2H4 CONECT N5 3 C4 C6 HN5 CONECT C6 4 N5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 N9 1H8 2H8 CONECT N9 3 C8 C10 HN9 CONECT C10 4 N9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 N13 1H12 2H12 CONECT N13 3 C12 1HN3 2HN3 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT HN5 1 N5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT HN9 1 N9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1HN3 1 N13 CONECT 2HN3 1 N13 END HET SPE 37 HETNAM SPE THERMINE FORMUL SPE C9 H24 N4 RESIDUE SPF 107 CONECT AN1 2AC6 AC2 CONECT AC2 3AN1 AN3 H3 CONECT AN3 2AC2 AC4 CONECT AC4 3AN3 AN9 AC5 CONECT AC5 3AC4 AN7 AC6 CONECT AC6 3AN1 AC5 AN6 CONECT AN6 3AC6 1HN6 2HN6 CONECT AN7 2AC5 AC8 CONECT AC8 3AN7 AN9 H2 CONECT AN9 3AC4 AC8 AC1* CONECT AC1* 4AN9 AO4* AC2* H1* CONECT AC2* 4AC1* AO2* AC3* H2* CONECT AO2* 2AC2* H1 CONECT AC3* 4AC2* AC4* AO3* H3* CONECT AO3* 2AC3* AP3* CONECT AP3* 4AO3* AO7 AO8 AO9 CONECT AO7 2AP3* HO7 CONECT AO8 1AP3* CONECT AO9 2AP3* HO9 CONECT AC4* 4AC3* AC5* AO4* H4* CONECT AO4* 2AC1* AC4* CONECT AC5* 4AC4* AO5* 1H5* 2H5* CONECT AO5* 2AC5* AP1 CONECT AP1 4AO5* AO3 AO1 AO2 CONECT AO1 2AP1 HO1 CONECT AO2 1AP1 CONECT AO3 2AP1 AP2 CONECT AP2 4AO3 AO6 AO4 AO5 CONECT AO4 2AP2 HO4 CONECT AO5 1AP2 CONECT AO6 2AP2 PC12 CONECT PC11 4PC12 PC10 PC13 PC14 CONECT PC12 4AO6 PC11 PC10 H12 CONECT PC13 4PC11 1H1 2H1 3H1 CONECT PC14 4PC11 1H14 2H14 3H14 CONECT PC10 4PC11 PC12 PC9 PO10 CONECT PO10 2PC10 H10 CONECT PC9 3PC10 PN8 PO9 CONECT PO9 1PC9 CONECT PN8 3PC9 PC7 HN8 CONECT PC7 4PN8 PC6 1H7 2H7 CONECT PC6 4PC7 PC5 1H6 2H6 CONECT PC5 3PC6 PN4 PO5 CONECT PO5 1PC5 CONECT PN4 3PC5 PC3 HN4 CONECT PC3 4PN4 PC2 1H3 2H3 CONECT PC2 4PC3 PS1 1H2 2H2 CONECT PS1 2PC2 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 3PS1 C8 O10 CONECT O10 1 C9 CONECT O11 2 C2 C11 CONECT C11 4 O11 1H11 2H11 3H11 CONECT O12 2 C1 H6 CONECT O13 2 C6 C13 CONECT C13 4 O13 1H13 2H13 3H13 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1H2 1PC2 CONECT 2H2 1PC2 CONECT 1H3 1PC3 CONECT 2H3 1PC3 CONECT HN4 1PN4 CONECT 1H6 1PC6 CONECT 2H6 1PC6 CONECT 1H7 1PC7 CONECT 2H7 1PC7 CONECT HN8 1PN8 CONECT H10 1PO10 CONECT H12 1PC12 CONECT HO4 1AO4 CONECT HO1 1AO1 CONECT 1H5* 1AC5* CONECT 2H5* 1AC5* CONECT H4* 1AC4* CONECT H1* 1AC1* CONECT H2* 1AC2* CONECT H1 1AO2* CONECT H3* 1AC3* CONECT HO7 1AO7 CONECT HO9 1AO9 CONECT H2 1AC8 CONECT 1HN6 1AN6 CONECT 2HN6 1AN6 CONECT H3 1AC2 CONECT 1H1 1PC13 CONECT 2H1 1PC13 CONECT 3H1 1PC13 CONECT 1H14 1PC14 CONECT 2H14 1PC14 CONECT 3H14 1PC14 CONECT H4 1 C3 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H6 1 O12 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 2HOP CONECT O3P 2 P 3HOP CONECT S6 2 P C6 CONECT O1A 1 PA CONECT PA 4 O1A O2A O3A O5* CONECT O2A 2 PA 2HOA CONECT O3A 2 PA 3HOA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 2HOA 1 O2A CONECT 3HOA 1 O3A 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H2 1 C2 CONECT H8 1 C8 CONECT HN1 1 N1 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 C2 O1 1H1 2H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 1HN2 2HN2 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 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 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 1HC2 CONECT C3 3 C2 C4 1HC3 CONECT C4 3 C3 C5 O3 CONECT C5 3 C4 C6 1HC5 CONECT C6 3 C1 C5 1HC6 CONECT O3 2 C4 C7 CONECT C7 4 O3 1HC7 2HC7 3HC7 CONECT N1 3 S1 C8 C11 CONECT C8 4 N1 C9 C20 1HC8 CONECT C9 4 C8 N2 1HC9 2HC9 CONECT N2 3 C9 C10 C12 CONECT C10 4 N2 C11 1H10 2H10 CONECT C11 4 N1 C10 1H11 2H11 CONECT C12 3 N2 O4 O5 CONECT O4 1 C12 CONECT O5 2 C12 C13 CONECT C13 4 O5 C14 1H13 2H13 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 1H15 CONECT C16 3 C15 C17 1H16 CONECT C17 3 C16 C18 1H17 CONECT C18 3 C17 C19 1H18 CONECT C19 3 C14 C18 1H19 CONECT C20 3 C8 NA OB CONECT NA 3 C20 OA HNA CONECT OA 2 NA HOA CONECT OB 1 C20 CONECT 1H17 1 C17 CONECT 1H18 1 C18 CONECT 1H19 1 C19 CONECT 1H16 1 C16 CONECT 1H15 1 C15 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1HC8 1 C8 CONECT 1HC2 1 C2 CONECT 1HC3 1 C3 CONECT 1HC6 1 C6 CONECT 1HC5 1 C5 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 3HC7 1 C7 CONECT HNA 1 NA CONECT HOA 1 OA END HET SPI 54 HETNAM SPI N-HYDROXY-1-(4-METHOXYPHENYL)SULFONYL-4- HETNAM 2 SPI BENZYLOXYCARBONYL-PIPERAZINE-2-CARBOXAMIDE FORMUL SPI C20 H23 N3 O7 S1 RESIDUE SPK 44 CONECT N1 4 H1A H1B H1C C2 CONECT C2 4 N1 H2A H2B C3 CONECT C3 4 C2 H3A H3B C4 CONECT C4 4 C3 H4A H4B N5 CONECT N5 4 C4 H5A H5B C6 CONECT C6 4 N5 H6A H6B C7 CONECT C7 4 C6 H7A H7B C8 CONECT C8 4 C7 H8A H8B C9 CONECT C9 4 C8 H9A H9B N10 CONECT N10 4 C9 1H10 2H10 C11 CONECT C11 4 N10 1H11 2H11 C12 CONECT C12 4 C11 1H12 2H12 C13 CONECT C13 4 C12 1H13 2H13 N14 CONECT N14 4 C13 1H14 2H14 3H14 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 1H10 1 N10 CONECT 2H10 1 N10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 N14 CONECT 2H14 1 N14 CONECT 3H14 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 1H1 2H1 C2 CONECT O1 2 C1 HO1 CONECT C2 4 C1 H2 N2 C3 CONECT N2 3 C2 HN2 C19 CONECT C3 4 C2 H3 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 H4 C5 CONECT C5 3 C4 H5 C6 CONECT C6 4 C5 1H6 2H6 C7 CONECT C7 4 C6 1H7 2H7 C8 CONECT C8 4 C7 1H8 2H8 C9 CONECT C9 4 C8 1H9 2H9 C10 CONECT C10 4 C9 1H10 2H10 C11 CONECT C11 4 C10 1H11 2H11 C12 CONECT C12 4 C11 1H12 2H12 C13 CONECT C13 4 C12 1H13 2H13 C14 CONECT C14 4 C13 1H14 2H14 C15 CONECT C15 4 C14 1H15 2H15 C16 CONECT C16 4 C15 1H16 2H16 C17 CONECT C17 4 C16 1H17 2H17 C18 CONECT C18 4 C17 1H18 2H18 3H18 CONECT C19 3 N2 O19 C20 CONECT O19 1 C19 CONECT C20 4 C19 1H20 2H20 C21 CONECT C21 4 C20 1H21 2H21 C22 CONECT C22 4 C21 1H22 2H22 C23 CONECT C23 4 C22 1H23 2H23 C24 CONECT C24 4 C23 1H24 2H24 C25 CONECT C25 4 C24 1H25 2H25 C26 CONECT C26 4 C25 1H26 2H26 3H26 CONECT HO1 1 O1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 END HET SPL 81 HETSYN SPL CERAMIDE HETNAM SPL OCTANOIC ACID (2-HYDROXY-1-HYDROXYMETHYL-HEPTADEC-3- HETNAM 2 SPL ENYL)-AMIDE FORMUL SPL C26 H51 N1 O3 RESIDUE SPM 40 CONECT N1 3 C2 1HN1 2HN1 CONECT C2 4 N1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 N5 1H4 2H4 CONECT N5 3 C4 C6 HN5 CONECT C6 4 N5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 N10 1H9 2H9 CONECT N10 3 C9 C11 HN0 CONECT C11 4 N10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 N14 1H13 2H13 CONECT N14 3 C13 1HN4 2HN4 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT HN5 1 N5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT HN0 1 N10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1HN4 1 N14 CONECT 2HN4 1 N14 END HET SPM 40 HETNAM SPM SPERMINE FORMUL SPM C10 H26 N4 RESIDUE SPN 113 CONECT CMA 4 O1 1HMA 2HMA 3HMA CONECT O1 2 CMA C1 CONECT CM1 4 C1 1HM1 2HM1 3HM1 CONECT CM2 4 C1 1HM2 2HM2 3HM2 CONECT C1 4 O1 CM1 CM2 C2 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 CM3 C6 CONECT CM3 4 C5 1HM3 2HM3 3HM3 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 CM4 C10 CONECT CM4 4 C9 1HM4 2HM4 3HM4 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 CM5 C14 CONECT CM5 4 C13 1HM5 2HM5 3HM5 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 3 C17 CM6 C19 CONECT CM6 4 C18 1HM6 2HM6 3HM6 CONECT C19 3 C18 C20 H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 CM7 C23 H22 CONECT CM7 4 C22 1HM7 2HM7 3HM7 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 CM8 C27 CONECT CM8 4 C26 1HM8 2HM8 3HM8 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 CM9 CMB CONECT CM9 4 C30 1HM9 2HM9 3HM9 CONECT CMB 4 C30 1HMB 2HMB 3HMB CONECT 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT 1HM1 1 CM1 CONECT 2HM1 1 CM1 CONECT 3HM1 1 CM1 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT 1HM3 1 CM3 CONECT 2HM3 1 CM3 CONECT 3HM3 1 CM3 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT 1HM4 1 CM4 CONECT 2HM4 1 CM4 CONECT 3HM4 1 CM4 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H12 1 C12 CONECT 1HM5 1 CM5 CONECT 2HM5 1 CM5 CONECT 3HM5 1 CM5 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1HM6 1 CM6 CONECT 2HM6 1 CM6 CONECT 3HM6 1 CM6 CONECT H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H22 1 C22 CONECT 1HM7 1 CM7 CONECT 2HM7 1 CM7 CONECT 3HM7 1 CM7 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H25 1 C25 CONECT 1HM8 1 CM8 CONECT 2HM8 1 CM8 CONECT 3HM8 1 CM8 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H29 1 C29 CONECT 1HM9 1 CM9 CONECT 2HM9 1 CM9 CONECT 3HM9 1 CM9 CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB END HET SPN 113 HETNAM SPN SPEROIDENONE FORMUL SPN C41 H70 O2 RESIDUE SPO 102 CONECT CM1 4 O1 1HM1 2HM1 3HM1 CONECT O1 2 CM1 C1 CONECT C1 4 O1 C2 C3 C4 CONECT C2 4 C1 1H2 2H2 3H2 CONECT C3 4 C1 1H3 2H3 3H3 CONECT C4 4 C1 C5 1H4 2H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C9 CONECT C8 4 C7 1H8 2H8 3H8 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 1H13 2H13 3H13 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 1H18 2H18 3H18 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 1H24 2H24 3H24 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 1H29 2H29 3H29 CONECT C30 4 C28 C31 1H30 2H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 C35 CONECT C34 4 C33 1H34 2H34 3H34 CONECT C35 4 C33 C36 1H35 2H35 CONECT C36 4 C35 C37 1H36 2H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 C40 CONECT C39 4 C38 1H39 2H39 3H39 CONECT C40 4 C38 1H40 2H40 3H40 CONECT 1HM1 1 CM1 CONECT 2HM1 1 CM1 CONECT 3HM1 1 CM1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT H32 1 C32 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT H37 1 C37 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 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 1H8 2H8 CONECT C9 4 C8 N10 1H9 2H9 CONECT C11 4 C12 N10 1H11 2H11 CONECT C12 4 C11 N7 1H12 2H12 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 N CC CB HA CONECT CB 4 CA 1HB 2HB 3HB CONECT CC 4 CA 1HC 2HC 3HC CONECT CE 4 S 1HE 2HE 3HE 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 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 3HB 1 CB CONECT 1HC 1 CC CONECT 2HC 1 CC CONECT 3HC 1 CC CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 3HE 1 CE CONECT HN3 1 N13 CONECT HN 1 N CONECT HND 1 ND END HET SPP 60 HETNAM SPP (1-(5-METHANSULPHONAMIDO-1H-INDOL-2-YL-CARBONYL)4- HETNAM 2 SPP [METHYLAMINO)PYRIDINYL]PIPERAZINE FORMUL SPP C22 H28 N6 O3 S1 RESIDUE SPQ 42 CONECT O6P 2 P2 H6P CONECT P2 4 O6P O10 O4P O5P CONECT O4P 2 P2 H4P CONECT O5P 1 P2 CONECT O10 2 P2 C9 CONECT C9 4 O10 O3 C10 C8 CONECT C8 3 C9 O2' O9 CONECT O2' 2 C8 H2' CONECT O9 1 C8 CONECT C10 4 C9 F 1H10 2H10 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 1H6 2H6 CONECT C1 3 C6 C2 C7 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 HO2 1 O2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3P 1 O3P CONECT H2P 1 O2P CONECT HO5 1 O5 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H6P 1 O6P CONECT H4P 1 O4P CONECT H2' 1 O2' END HET SPQ 42 HETNAM SPQ (3R,4S,5R)-5-{[(1R)-1-CARBOXY-2-FLUORO-1- HETNAM 2 SPQ (PHOSPHONOOXY)ETHYL]OXY}-4-HYDROXY-3-(PHOSPHONOOXY) HETNAM 3 SPQ CYCLOHEX-1-ENE-1-CARBOXYLIC ACID FORMUL SPQ C10 H15 O14 F1 P2 RESIDUE SPR 133 CONECT C18 4 C19 C6 1H18 2H18 CONECT C19 3 C18 O19 H19 CONECT O19 1 C19 CONECT C1 3 C2 O1 O15 CONECT C2 4 C1 C3 1H2 2H2 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 1H7 2H7 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 1H14 2H14 CONECT C15 4 C14 C16 O15 H15 CONECT C16 4 C15 1H16 2H16 3H16 CONECT C17 4 O4 1H17 2H17 3H17 CONECT C20 4 C8 1H20 2H20 3H20 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 1H6A 2H6A 3H6A CONECT C7A 4 N3A 1H7A 2H7A 3H7A CONECT C8A 4 N3A 1H8A 2H8A 3H8A 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 1H2B 2H2B 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 1H6B 2H6B 3H6B CONECT C7B 4 C3B 1H7B 2H7B 3H7B CONECT O3B 2 C3B HO3B CONECT O4B 2 C4B HO4B CONECT O5B 2 C1B C5B CONECT C1C 4 C2C O1C O5C 1H1C CONECT C2C 4 C1C C3C 1H2C 2H2C CONECT C3C 4 C2C C4C 1H3C 2H3C CONECT C4C 4 C3C C5C N4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C 1H6C 2H6C 3H6C CONECT C7C 4 N4C 1H7C 2H7C 3H7C CONECT C8C 4 N4C 1H8C 2H8C 3H8C CONECT O1C 2 C9 C1C CONECT N4C 3 C4C C7C C8C CONECT O5C 2 C1C C5C CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 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 1H14 1 C14 CONECT 2H14 1 C14 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT 1H6A 1 C6A CONECT 2H6A 1 C6A CONECT 3H6A 1 C6A CONECT 1H7A 1 C7A CONECT 2H7A 1 C7A CONECT 3H7A 1 C7A CONECT 1H8A 1 C8A CONECT 2H8A 1 C8A CONECT 3H8A 1 C8A CONECT H1B 1 C1B CONECT 1H2B 1 C2B CONECT 2H2B 1 C2B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT 1H6B 1 C6B CONECT 2H6B 1 C6B CONECT 3H6B 1 C6B CONECT 1H7B 1 C7B CONECT 2H7B 1 C7B CONECT 3H7B 1 C7B CONECT 1H1C 1 C1C CONECT 1H2C 1 C2C CONECT 2H2C 1 C2C CONECT 1H3C 1 C3C CONECT 2H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT 1H6C 1 C6C CONECT 2H6C 1 C6C CONECT 3H6C 1 C6C CONECT 1H7C 1 C7C CONECT 2H7C 1 C7C CONECT 3H7C 1 C7C CONECT 1H8C 1 C8C CONECT 2H8C 1 C8C CONECT 3H8C 1 C8C CONECT HO3 1 O3 CONECT HO2A 1 O2A CONECT HO3B 1 O3B CONECT HO4B 1 O4B 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 1H7 2H7 3H7 CONECT C6 3 C1 C5 C8 CONECT C8 3 C6 C9 1H8 CONECT C9 3 C8 C10 1H9 CONECT C10 3 C9 O10 N11 CONECT O10 1 C10 CONECT N11 3 C10 C12 HN11 CONECT C12 4 N11 C13 C14 1H12 CONECT C13 4 C12 O13 1H13 2H13 CONECT O13 2 C13 HO13 CONECT C14 4 C12 S15 1H14 2H14 CONECT S15 3 C14 O15 C16 CONECT O15 1 S15 CONECT C16 4 S15 S17 1H16 2H16 CONECT S17 2 C16 C18 CONECT C18 4 S17 1H18 2H18 3H18 CONECT HN2 1 N2 CONECT HN4 1 N4 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 1H9 1 C9 CONECT HN11 1 N11 CONECT 1H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT HO13 1 O13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 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 1H5M 2H5M 3H5M CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C5* 4 S5* C4* 1H5* 2H5* 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 3HOP CONECT P 4 S5* O3P O1P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H3 1 N3 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT H6 1 C6 CONECT H3T 1 O3* 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 OH2' CONECT C2 3 C1 C3 O2 CONECT C3 4 C2 S 1H3 2H3 CONECT O2 1 C2 CONECT S 4 C3 O1S O2S O3S CONECT O1S 1 S CONECT O2S 2 S OH2S CONECT O3S 1 S CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT OH2S 1 O2S CONECT OH2' 1 O2' 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 1D10 2D10 CONECT C11 4 N10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 N14 1H13 2H13 CONECT N14 4 C13 1D14 2D14 3D14 CONECT D1A 1 N1 CONECT D1B 1 N1 CONECT D1C 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 D5A 1 N5 CONECT D5B 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 1D10 1 N10 CONECT 2D10 1 N10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1D14 1 N14 CONECT 2D14 1 N14 CONECT 3D14 1 N14 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 D10 4+ RESIDUE SPX 153 CONECT O40 1 C40 CONECT C40 3 O40 C39 O11 CONECT C39 3 C40 C9 H39 CONECT C9 3 C39 C8 C10 CONECT C10 4 C9 C11 O10 H10 CONECT O10 2 C10 H5 CONECT C8 4 C9 C7 1H8 2H8 CONECT C7 4 C8 C6 O7 H7 CONECT O7 2 C7 C48 CONECT C48 4 O7 1H48 2H48 3H48 CONECT C6 4 C7 C5 1H6 2H6 CONECT C5 3 C6 C4 C38 CONECT C38 4 C5 1H38 2H38 3H38 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 O25 O1 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 1H41 2H41 3H41 CONECT C13 4 C12 C14 O13 H13 CONECT O13 2 C13 C49 CONECT C49 4 O13 1H49 2H49 3H49 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 O15 H15 CONECT O15 2 C15 C50 CONECT C50 4 O15 1H50 2H50 3H50 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 4 C17 C42 C19 H18 CONECT C42 4 C18 1H42 2H42 3H42 CONECT C19 4 C18 O19 C20 H19 CONECT O19 2 C19 H1 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 O21 C22 H21 CONECT O21 2 C21 C51 CONECT C51 4 O21 1H51 2H51 3H51 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 4 C23 C43 C25 H24 CONECT C43 4 C24 1H43 2H43 3H43 CONECT C25 4 O25 C24 C26 H25 CONECT C26 4 C25 C44 C27 H26 CONECT C44 4 C26 1H44 2H44 3H44 CONECT C27 4 C26 O27 C28 H27 CONECT O27 2 C27 C52 CONECT C52 4 O27 1H52 2H52 3H52 CONECT C28 4 C27 C45 C29 H28 CONECT C45 4 C28 1H45 2H45 3H45 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 4 C29 C31 1H30 2H30 CONECT C31 3 C30 O31 C32 CONECT O31 1 C31 CONECT C32 4 C31 C46 C33 H32 CONECT C46 4 C32 1H46 2H46 3H46 CONECT C33 4 C32 C34 O33 H33 CONECT O33 2 C33 C53 CONECT C53 4 O33 1H53 2H53 3H53 CONECT C34 4 C33 C35 1H34 2H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 N36 H36 CONECT N36 3 C36 C47 C37 CONECT C47 4 N36 1H47 2H47 3H47 CONECT C37 3 N36 O37 H37 CONECT O37 1 C37 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 3H51 1 C51 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 3H43 1 C43 CONECT H25 1 C25 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 1 C38 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H39 1 C39 CONECT H11 1 C11 CONECT H12 1 C12 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 CONECT H19 1 C19 CONECT H1 1 O19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT 3H50 1 C50 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 3H49 1 C49 CONECT H10 1 C10 CONECT H5 1 O10 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 3H48 1 C48 CONECT H26 1 C26 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT H27 1 C27 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT 3H52 1 C52 CONECT H28 1 C28 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 1 C45 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT H32 1 C32 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 3H46 1 C46 CONECT H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 3H47 1 C47 CONECT H37 1 C37 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 3H53 1 C53 END HET SPX 153 HETSYN SPX N-((4R,5R,9S,10S,11S,E)-11-((3R,5Z,7Z,11S,12S,13Z,15R, HETSYN 2 SPX 17S,18S,19Z,21S,23S,24R,25S,29S)-17,29-DIHYDROXY-3,15, HETSYN 3 SPX 21,23-TETRAMETHOXY-5,12,18,24-TETRAMETHYL-9,27-DIOXO- HETSYN 4 SPX 10,26-DIOXABICYCLO[23.3.1]NONACOSA-1(28),5,7,13,19- HETSYN 5 SPX PENTAEN-11-YL)-4,10-DIMETHOXY-5,9-DIMETHYL-6-OXODODEC- HETSYN 6 SPX 1-ENYL)-N-METHYLFORMAMIDE HETNAM SPX SPHINXOLIDE B FORMUL SPX C53 H85 N1 O14 RESIDUE SPY 13 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 3 C4 O1S O2S CONECT O1S 1 S CONECT O2S 1 S CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 END HET SPY 13 HETNAM SPY PYRIDINYLSULFONYL FORMUL SPY C5 H4 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 H2 1 C1 CONECT H3 1 N2 CONECT H4 1 C4 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 C5 CONECT H11 1 C5 CONECT H12 1 C5 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 82 CONECT C1 4 N2 1H1C 2H1C 3H1C CONECT N2 4 C1 C3 C25 H31 CONECT C3 4 N2 C4 1H3C 2H3C CONECT C4 4 C3 C5 1H4C 2H4C CONECT C5 4 C4 C6 1H5C 2H5C CONECT C6 3 C5 C7 C26 CONECT C7 3 C6 C8 H7 CONECT C8 4 C7 C9 1H8C 2H8C CONECT C9 4 C8 C10 1H9C 2H9C CONECT C10 3 C9 C11 C27 CONECT C11 3 C10 C12 H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C28 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C29 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C30 CONECT C24 4 C23 1H24 2H24 3H24 CONECT C25 4 N2 1H25 2H25 3H25 CONECT C26 4 C6 1H26 2H26 3H26 CONECT C27 4 C10 1H27 2H27 3H27 CONECT C28 4 C15 1H28 2H28 3H28 CONECT C29 4 C19 1H29 2H29 3H29 CONECT C30 4 C23 1H30 2H30 3H30 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 3H1C 1 C1 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT H7 1 C7 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT H11 1 C11 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H14 1 C14 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H22 1 C22 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT H31 1 N2 END HET SQA 82 HETSYN SQA (4E,8E,12Z,16Z)-N,N,4,8,13,17,21-HEPTAMETHYLDOCOSA-4, HETSYN 2 SQA 8,12,16,20-PENTAEN-1-AMINE HETNAM SQA 2-AZASQUALENE FORMUL SQA C29 H52 N1 RESIDUE SQD 132 CONECT O6 2 C1 C44 CONECT C44 4 O6 1H44 2H44 C45 CONECT C45 4 C44 H45 O47 C46 CONECT C46 4 C45 1H46 2H46 O48 CONECT O47 2 C45 C7 CONECT C7 3 O47 O49 C8 CONECT O49 1 C7 CONECT C8 4 C7 1H8 2H8 C9 CONECT C9 4 C8 1H9 2H9 C10 CONECT C10 4 C9 1H10 2H10 C11 CONECT C11 4 C10 1H11 2H11 C12 CONECT C12 4 C11 1H12 2H12 C13 CONECT C13 4 C12 1H13 2H13 C14 CONECT C14 4 C13 1H14 2H14 C15 CONECT C15 4 C14 1H15 2H15 C16 CONECT C16 4 C15 1H16 2H16 C17 CONECT C17 4 C16 1H17 2H17 C18 CONECT C18 4 C17 1H18 2H18 C19 CONECT C19 4 C18 1H19 2H19 C20 CONECT C20 4 C19 1H20 2H20 C21 CONECT C21 4 C20 1H21 2H21 C22 CONECT C22 4 C21 1H22 2H22 3H22 CONECT O48 2 C46 C23 CONECT C23 3 O48 O10 C24 CONECT O10 1 C23 CONECT C24 4 C23 1H24 2H24 C25 CONECT C25 4 C24 1H25 2H25 C26 CONECT C26 4 C25 1H26 2H26 C27 CONECT C27 4 C26 1H27 2H27 C28 CONECT C28 4 C27 1H28 2H28 C29 CONECT C29 4 C28 1H29 2H29 C30 CONECT C30 4 C29 1H30 2H30 C31 CONECT C31 4 C30 1H31 2H31 C32 CONECT C32 4 C31 1H32 2H32 C33 CONECT C33 4 C32 1H33 2H33 C34 CONECT C34 4 C33 1H34 2H34 C35 CONECT C35 4 C34 1H35 2H35 C36 CONECT C36 4 C35 1H36 2H36 C37 CONECT C37 4 C36 1H37 2H37 C38 CONECT C38 4 C37 1H38 2H38 3H38 CONECT C1 4 O6 C2 H1 O5 CONECT C2 4 C1 O2 H2 C3 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 H3 O3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H4 O4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 H5 C6 CONECT C6 4 C5 1H6 2H6 S 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 HO2 1 O2 CONECT H2 1 C2 CONECT H1 1 C1 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT H45 1 C45 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 1 C38 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 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- HETNAM 2 SQD GLUCOPYRANOSYL]-SN-GLYCEROL FORMUL SQD C41 H78 O12 S1 RESIDUE SQU 83 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C2 1H3 2H3 3H3 CONECT C4 4 C2 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C9 1H7 2H7 CONECT C9 4 C7 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 1H13 2H13 3H13 CONECT C14 4 C12 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C20 1H18 2H18 CONECT C20 4 C18 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C25 1H23 2H23 CONECT C25 4 C23 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 1H29 2H29 3H29 CONECT C30 4 C28 1H30 2H30 3H30 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 END HET SQU 83 HETSYN SQU LIPID FRAGMENT HETNAM SQU 2,10,23-TRIMETHYL-TETRACOSANE FORMUL SQU C27 H56 RESIDUE SR 1 CONECT SR 0 END HET SR 1 HETNAM SR STRONTIUM ION FORMUL SR SR1 2+ RESIDUE SR1 23 CONECT CS 4 S 1HS 2HS 3HS CONECT S 2 CS C5' CONECT C5' 4 S C4' 1H5' 2H5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' O1' C2' H1' CONECT O1' 2 C1' 1HO' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' 2HO' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' 3HO' CONECT 1HO' 1 O1' CONECT H1' 1 C1' CONECT 2HO' 1 O2' CONECT H2' 1 C2' CONECT 3HO' 1 O3' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 1HS 1 CS CONECT 2HS 1 CS CONECT 3HS 1 CS 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 O1P S2P O3P O5* CONECT O1P 2 P 1HOP CONECT S2P 1 P CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 1H2* O2* 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 1HN6 2HN6 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 1HOP 1 O1P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT 1H2* 1 C2* CONECT *HO2 1 O2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 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' 1H7' 2H7' CONECT C8' 4 C7' N B H8' CONECT C9' 4 C 1H9' 2H9' 3H9' CONECT C 3 C9' N O CONECT N 3 C8' C HN CONECT O 1 C CONECT O1B 2 B 1HOB CONECT O2B 2 B 2HOB CONECT O3B 2 B 3HOB 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 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT H8' 1 C8' CONECT 1H9' 1 C9' CONECT 2H9' 1 C9' CONECT 3H9' 1 C9' CONECT HN 1 N CONECT 1HOB 1 O1B CONECT 2HOB 1 O2B CONECT 3HOB 1 O3B END HET SRB 37 HETNAM SRB L-1-NAPHTHYL-2-ACETAMIDO-ETHANE BORONIC ACID FORMUL SRB C14 H17 N1 O4 B1 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' 1H7' 2H7' CONECT C8' 4 C7' N B H8' CONECT C9' 4 C 1H9' 2H9' 3H9' CONECT C 3 C9' N O CONECT N 3 C8' C HN CONECT O 1 C CONECT O1B 2 B 1HOB CONECT O2B 2 B 2HOB CONECT O3B 2 B 3HOB 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 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT H8' 1 C8' CONECT 1H9' 1 C9' CONECT 2H9' 1 C9' CONECT 3H9' 1 C9' CONECT HN 1 N CONECT 1HOB 1 O1B CONECT 2HOB 1 O2B CONECT 3HOB 1 O3B END HET SRD 37 HETNAM SRD D-1-NAPHTHYL-2-ACETAMIDO-ETHANE BORONIC ACID FORMUL SRD C14 H17 N1 O4 B1 1- 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 1H14 2H14 3H14 CONECT C15 4 C12 1H15 2H15 3H15 CONECT C16 4 C12 1H16 2H16 3H16 CONECT C17 4 C13 1H17 2H17 3H17 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C19 4 C13 1H19 2H19 3H19 CONECT O20 1 P9 CONECT O21 2 P9 C22 CONECT C22 4 O21 C23 1H22 2H22 CONECT C23 4 C22 1H23 2H23 3H23 CONECT O24 2 P9 C25 CONECT C25 4 O24 C26 1H25 2H25 CONECT C26 4 C25 1H26 2H26 3H26 CONECT O27 1 P10 CONECT O28 2 P10 C29 CONECT C29 4 O28 C30 1H29 2H29 CONECT C30 4 C29 1H30 2H30 3H30 CONECT O31 2 P10 C32 CONECT C32 4 O31 C33 1H32 2H32 CONECT C33 4 C32 1H33 2H33 3H33 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT H11 1 O11 END HET SRL 75 HETSYN SRL SR12813 HETNAM SRL [2-(3,5-DI-TERT-BUTYL-4-HYDROXY-PHENYL)-1-(DIETHOXY- HETNAM 2 SRL PHOSPHORYL)-VINYL]-PHOSPHONIC ACID DIETHLYL ESTER FORMUL SRL C24 H42 O7 P2 RESIDUE SRM 105 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 3FE C1A C4A CONECT C1A 3 CHA N A C2A CONECT C2A 4 C1A C3A CMA CDA CONECT CMA 4 C2A 1HMA 2HMA 3HMA CONECT CDA 4 C2A CEA 1HDA 2HDA CONECT CEA 3 CDA O3A O4A CONECT O3A 1 CEA CONECT O4A 2 CEA H4A CONECT C3A 3 C2A C4A CAA CONECT CAA 4 C3A CBA 1HAA 2HAA CONECT CBA 4 CAA CCA 1HBA 2HBA CONECT CCA 3 CBA O1A O2A CONECT O1A 1 CCA CONECT O2A 2 CCA H2A CONECT C4A 3 CHB N A C3A CONECT N B 3FE C1B C4B CONECT C1B 3 CHB N B C2B CONECT C2B 4 C1B C3B CMB CDB CONECT CMB 4 C2B 1HMB 2HMB 3HMB CONECT CDB 4 C2B CEB 1HDB 2HDB CONECT CEB 3 CDB O3B O4B CONECT O3B 1 CEB CONECT O4B 2 CEB H4B CONECT C3B 3 C2B C4B CAB CONECT CAB 4 C3B CBB 1HAB 2HAB CONECT CBB 4 CAB CCB 1HBB 2HBB CONECT CCB 3 CBB O1B O2B CONECT O1B 1 CCB CONECT O2B 2 CCB H2B CONECT C4B 3 CHC N B C3B CONECT N C 3FE C1C C4C CONECT C1C 3 CHC N C C2C CONECT C2C 3 C1C C3C CDC CONECT CDC 4 C2C CEC 1HCD 2HCD CONECT CEC 3 CDC O3C O4C CONECT O3C 1 CEC CONECT O4C 2 CEC H4C CONECT C3C 3 C2C C4C CAC CONECT CAC 4 C3C CBC 1HAC 2HAC CONECT CBC 4 CAC CCC 1HBC 2HBC CONECT CCC 3 CBC O1C O2C CONECT O1C 1 CCC CONECT O2C 2 CCC H2C CONECT C4C 3 CHD N C C3C CONECT N D 3FE C1D C4D CONECT C1D 3 CHD N D C2D CONECT C2D 3 C1D C3D CAD CONECT CAD 4 C2D CBD 1HAD 2HAD CONECT CBD 4 CAD CCD 1HBD 2HBD CONECT CCD 3 CBD O1D O2D CONECT O1D 1 CCD CONECT O2D 2 CCD H2D CONECT C3D 3 C2D C4D CDD CONECT CDD 4 C3D CED 1HDD 2HDD CONECT CED 3 CDD O3D O4D CONECT O3D 1 CED CONECT O4D 2 CED H4D CONECT C4D 3 CHA N D C3D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT 1HDA 1 CDA CONECT 2HDA 1 CDA CONECT H4A 1 O4A CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT H2A 1 O2A CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT 1HDB 1 CDB CONECT 2HDB 1 CDB CONECT H4B 1 O4B CONECT 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT H2B 1 O2B CONECT 1HCD 1 CDC CONECT 2HCD 1 CDC CONECT H4C 1 O4C CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT H2C 1 O2C CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HBD 1 CBD CONECT 2HBD 1 CBD CONECT H2D 1 O2D CONECT 1HDD 1 CDD CONECT 2HDD 1 CDD CONECT H4D 1 O4D END HET SRM 105 HETNAM SRM SIROHEME FORMUL SRM C42 H42 N4 O16 FE1 RESIDUE SRN 124 CONECT O11 1 C45 CONECT C45 3 O11 C44 O10 CONECT O10 2 C45 H10 CONECT C44 4 C45 C43 1H44 2H44 CONECT C43 4 C44 C42 1H43 2H43 CONECT C42 4 C43 C41 1H42 2H42 CONECT C41 4 C42 C39 1H41 2H41 CONECT C39 4 C41 C40 C38 H39 CONECT C40 4 C39 1H40 2H40 3H40 CONECT C38 3 C39 C36 H38 CONECT C36 3 C38 C37 C32 CONECT C37 4 C36 1H37 2H37 3H37 CONECT C32 4 C36 O7 C33 H32 CONECT C33 4 C32 O1 C47 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 1H30 2H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 4 C28 C26 1H27 2H27 CONECT C26 4 C27 C25 1H26 2H26 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 C20 O9 H21 CONECT O9 2 C21 C16 CONECT C20 4 C21 C19 1H20 2H20 CONECT C19 4 C20 O4 C17 H19 CONECT O4 2 C19 HO4 CONECT C17 4 C19 C18 C16 H17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT C16 4 O9 C17 C15 H16 CONECT C15 4 C16 C14 1H15 2H15 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 1H34 2H34 CONECT C9 4 C34 O3 C10 H9 CONECT C10 4 C12 C9 C11 H1 CONECT C11 4 C10 1H11 2H11 3H11 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 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 1 C40 CONECT H39 1 C39 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT H10 1 O10 CONECT H38 1 C38 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT H32 1 C32 CONECT H31 1 C31 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT H29 1 C29 CONECT H28 1 C28 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 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 1H20 1 C20 CONECT 2H20 1 C20 CONECT H19 1 C19 CONECT HO4 1 O4 CONECT H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H35 1 C35 CONECT 1H34 1 C34 CONECT 2H34 1 C34 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 H33 1 C33 CONECT H47 1 C47 CONECT H46 1 C46 CONECT H1 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 END HET SRN 124 HETNAM SRN SORANGICIN A FORMUL SRN C47 H66 O11 RESIDUE SRP 48 CONECT PA 4 O3A O1A O2A 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* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H2 CONECT C2* 4 C3* C1* O2* 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 1HN6 2HN6 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 1HN 2HN CONECT CB 4 CA OG 1HB 2HB CONECT OG 2 CB HOG CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HOG 1 OG CONECT H2A 1 O2A CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT H1 1 O2* CONECT H3* 1 C3* CONECT H2 1 O3* CONECT H8 1 C8 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H3 1 C2 END HET SRP 48 HETNAM SRP SERYL ADENYLATE FORMUL SRP C13 H19 N6 O9 P1 RESIDUE SRS 72 CONECT S1 4 C2 N5 N6 C26 CONECT N5 2 S1 HN5 CONECT N6 2 S1 HN6 CONECT C2 4 S1 C3 1H2 2H2 CONECT C3 4 C2 C4 C13 H3 CONECT C4 3 C3 N2 O3 CONECT O3 1 C4 CONECT N2 3 C4 C5 HN2 CONECT C5 4 N2 C6 C17 H5 CONECT C6 3 C5 N3 O4 CONECT O4 1 C6 CONECT N3 3 C6 C7 HN3 CONECT C7 4 N3 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 N4 1H12 2H12 CONECT N4 3 C12 C19 C21 CONECT C13 4 C3 C14 1H13 2H13 CONECT C14 4 C13 C15 C16 H14 CONECT C15 4 C14 1H15 2H15 3H15 CONECT C16 4 C14 1H16 2H16 3H16 CONECT C17 4 C5 C18 1H17 2H17 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 1H26 2H26 3H26 CONECT HN5 1 N5 CONECT HN6 1 N6 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 END HET SRS 72 HETNAM SRS 4-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.0(13,18)] HETNAM 2 SRS NONADECA-12(19),13(18),15,17-TETRAENE-10-CARBAMOYL) HETNAM 3 SRS PENTA-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 1HN1 CONECT CA1 3 N11 NB1 NC1 CONECT NB1 3 CA1 1HB1 2HB1 CONECT NC1 2 CA1 1HC1 CONECT C21 4 C11 O21 C31 H21 CONECT O21 2 C21 1HO2 CONECT C31 4 C21 N31 C41 H31 CONECT N31 3 C31 CD1 1HN3 CONECT CD1 3 N31 NE1 NF1 CONECT NE1 3 CD1 1HE1 2HE1 CONECT NF1 2 CD1 1HF1 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 C12 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C51 1HO5 CONECT C61 4 C11 C51 O61 H61 CONECT O61 2 C61 1HO6 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 2HO3 CONECT CG2 3 C32 OG2 1HG2 CONECT OG2 1 CG2 CONECT C42 4 C32 CH2 O42 H42 CONECT CH2 4 C42 1HH2 2HH2 3HH2 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 3HN2 CONECT CI3 4 N23 1HI3 2HI3 3HI3 CONECT C33 4 C23 O33 C43 H33 CONECT O33 2 C33 3HO3 CONECT C43 4 C33 O43 C53 H43 CONECT O43 2 C43 3HO4 CONECT C53 4 C43 O53 C63 H53 CONECT O53 2 C13 C53 CONECT C63 4 C53 O63 1H63 2H63 CONECT O63 2 C63 3HO6 CONECT H11 1 C11 CONECT 1HN1 1 N11 CONECT 1HB1 1 NB1 CONECT 2HB1 1 NB1 CONECT 1HC1 1 NC1 CONECT H21 1 C21 CONECT 1HO2 1 O21 CONECT H31 1 C31 CONECT 1HN3 1 N31 CONECT 1HE1 1 NE1 CONECT 2HE1 1 NE1 CONECT 1HF1 1 NF1 CONECT H41 1 C41 CONECT H51 1 C51 CONECT 1HO5 1 O51 CONECT H61 1 C61 CONECT 1HO6 1 O61 CONECT H12 1 C12 CONECT H22 1 C22 CONECT 2HO3 1 O32 CONECT 1HG2 1 CG2 CONECT H42 1 C42 CONECT 1HH2 1 CH2 CONECT 2HH2 1 CH2 CONECT 3HH2 1 CH2 CONECT H13 1 C13 CONECT H23 1 C23 CONECT 3HN2 1 N23 CONECT 1HI3 1 CI3 CONECT 2HI3 1 CI3 CONECT 3HI3 1 CI3 CONECT H33 1 C33 CONECT 3HO3 1 O33 CONECT H43 1 C43 CONECT 3HO4 1 O43 CONECT H53 1 C53 CONECT 1H63 1 C63 CONECT 2H63 1 C63 CONECT 3HO6 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 HO1 C1 CONECT C1 4 O1 H1 C2 C8 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 H3 C4 CONECT C4 3 C3 H4 C5 CONECT C5 3 C4 H5 C6 CONECT C6 3 C5 H6 C7 CONECT C7 3 C2 C6 H7 CONECT C8 4 C1 1H8 2H8 3H8 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 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 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 C8 C2 H1 CONECT C2 3 C1 C7 C3 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 1H8 2H8 3H8 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 END HET SS2 19 HETSYN SS2 1-PHENYLETHANOL HETNAM SS2 (1R)-1-PHENYLETHANOL FORMUL SS2 C8 H10 O1 RESIDUE SSA 48 CONECT N10 3 CA 1HN1 2HN1 CONECT CA 4 N10 CB C9 HA CONECT CB 4 CA OG 1HB 2HB 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* 1H5* 2H5* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H2 1 C2 CONECT H8 1 C8 CONECT 1HN6 1 N6 CONECT 2HN6 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT HN8 1 N8 CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HOG 1 OG CONECT 1HN1 1 N10 CONECT 2HN1 1 N10 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 1H2 2H2 CONECT C3 4 C2 C4 C7 H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 S1 C4 1H5 2H5 CONECT O6 1 S1 CONECT C7 4 C3 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 1H10 2H10 3H10 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 END HET SSB 26 HETNAM SSB 3-BUTYLTHIOLANE 1-OXIDE FORMUL SSB C8 H16 O1 S1 RESIDUE SSC 23 CONECT NS 3 C4S HNS C1S CONECT C1S 4 NS H1S CS CSS CONECT CS 3 C1S O1S O2S CONECT O1S 1 CS CONECT O2S 2 CS H2S CONECT CSS 4 C1S 1HSS 2HSS C3S CONECT C3S 4 CSS C4S 1H3S 2H3S CONECT C4S 4 NS C3S C5S H4S CONECT C5S 4 C4S C6S 1H5S 2H5S CONECT C6S 3 C5S O3S O4S CONECT O3S 2 C6S H3S CONECT O4S 1 C6S CONECT H3S 1 O3S CONECT 1H5S 1 C5S CONECT 2H5S 1 C5S CONECT H4S 1 C4S CONECT HNS 1 NS CONECT H1S 1 C1S CONECT H2S 1 O2S CONECT 1HSS 1 CSS CONECT 2HSS 1 CSS CONECT 1H3S 1 C3S CONECT 2H3S 1 C3S END HET SSC 23 HETNAM SSC (2S,5S)-5-CARBOXYMETHYLPROLINE FORMUL SSC C7 H11 N1 O4 RESIDUE SSD 38 CONECT C1 4 C2 H1 O1 C5 CONECT C2 4 C1 C3 H2 O2 CONECT C3 4 C2 S4 1H3 2H3 CONECT C5 4 C1 S4 H5 C6 CONECT S4 3 C3 C5 C7 CONECT O2 2 C2 HO2 CONECT O1 2 C1 HO1 CONECT C6 4 C5 1H6 2H6 O6 CONECT O6 2 C6 HO6 CONECT C7 4 S4 C8 1H7 2H7 CONECT C8 4 C7 C9 H8 O8 CONECT C9 4 C8 C10 H9 O9 CONECT C10 4 C9 O10 1H10 2H10 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 H10 1 O10 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO6 1 O6 END HET SSD 38 HETSYN SSD DIASTEREOMER OF SALACINOL HETNAM SSD 1,4-DIDEOXY-1,4-[[2R,3R)-2,4-DIHYDROXY-3-(SULFOXY) HETNAM 2 SSD BUTYL]EPISULFONIUMYLIDENE]-D-ARABINITOL INNER SALT FORMUL SSD C9 H18 O9 S2 RESIDUE SSE 38 CONECT C1 4 C2 O1 C5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 SE4 1H3 2H3 CONECT SE4 3 C3 C7 C5 CONECT C5 4 C1 SE4 C6 H5 CONECT C6 4 C5 O6 1H6 2H6 CONECT O6 2 C6 HO6 CONECT C7 4SE4 C8 1H7 2H7 CONECT C8 4 C7 C9 O8 H8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 C10 O9 H9 CONECT C10 4 C9 O10 1H10 2H10 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 H10 1 O10 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO6 1 O6 END HET SSE 38 HETSYN SSE SELENO-SALACINOL, BLINTOL HETNAM SSE 1,4-DIDEOXY-1,4-[[2S,3S)-2,4-DIHYDROXY-3-(SULFOXY) HETNAM 2 SSE BUTYL]EPISELENONIUMYLIDENE]-D-ARABINITOL INNER SALT FORMUL SSE C9 H18 O9 S1 SE1 RESIDUE SSG 24 CONECT C1 4 C2 S1 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 2H6 1H6 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 2H6 1 C6 CONECT 1H6 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 H2 C1 CONECT C1 3 O2 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 OT 1H2C CONECT C3 4 C2 C4 1H3C 2H3C 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 1H6C 2H6C CONECT O6 2 C6 H6 CONECT OT 2 C2 HT CONECT H2 1 O2 CONECT 1H2C 1 C2 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H5 1 C5 CONECT HB 1 O5 CONECT 1H6C 1 C6 CONECT 2H6C 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 66 CONECT OR 2 HOR ND 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 HACF HBCF CB CONECT CB 4 CF OR2 OR1 CR1 CONECT OR2 2 CB CG CONECT CG 4 OR2 HACG HBCG C2 CONECT C2 4 CG N1 CA C1 CONECT N1 3 C2 HN1 CB1 CONECT CB1 3 N1 CB6 CB2 CONECT CB6 3 CB1 HB6 CB5 CONECT CB5 3 CB6 HB5 CB4 CONECT CB4 3 CB5 NA1 CB3 CONECT NA1 2 CB4 NA2 CONECT NA2 2 NA1 NA3 CONECT NA3 1 NA2 CONECT CB3 3 CB4 HB3 CB2 CONECT CB2 3 CB1 CB3 NN1 CONECT NN1 3 CB2 ON1 ON2 CONECT ON1 1NN1 CONECT ON2 1NN1 CONECT CA 4 C2 H1CA H2CA OR1 CONECT OR1 2 CB CA CONECT C1 4 C2 H11 H12 O2 CONECT O2 2 C1 PA CONECT PA 4 O2 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 1 PB CONECT O2B 1 PB CONECT O3B 1 PB CONECT CR1 4 CB HACR HBCR CC 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 END HET SSL 66 HETNAM SSL (3-{[2-(DIHYDROXYAMINO)-4-(2LAMBDA~5~-TRIAZA-1,2- HETNAM 2 SSL DIENYL)PHENYL]AMINO}-9-HYDROXY-8,8,10,10-TETRAMETHYL- HETNAM 3 SSL 1,5-DIOXA-9-AZASPIRO[5.5]UNDEC-3-YL)METHYL TRIHYDROGEN HETNAM 4 SSL DIPHOSPHATE FORMUL SSL C19 H27 N6 O12 P2 RESIDUE SSO 38 CONECT C1 4 C2 O1 C5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 S4 1H3 2H3 CONECT S4 3 C3 C7 C5 CONECT C5 4 C1 S4 C6 H5 CONECT C6 4 C5 O6 1H6 2H6 CONECT O6 2 C6 HO6 CONECT C7 4 S4 C8 1H7 2H7 CONECT C8 4 C7 C9 O8 H8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 C10 O9 H9 CONECT C10 4 C9 O10 1H10 2H10 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 H10 1 O10 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO6 1 O6 END HET SSO 38 HETSYN SSO SALACINOL HETNAM SSO 1,4-DIDEOXY-1,4-[[2S,3S)-2,4-DIHYDROXY-3-(SULFOXY) HETNAM 2 SSO BUTYL]EPISULFONIUMYLIDENE]-D-ARABINITOL INNER SALT FORMUL SSO C9 H18 O9 S2 RESIDUE SSP 22 CONECT S1 2 S2 CG1 CONECT S2 2 S1 CG2 CONECT CA1 4 CB1 1HA1 2HA1 3HA1 CONECT CB1 4 CA1 CG1 1HB1 2HB1 CONECT CG1 4 S1 CB1 1HG1 2HG1 CONECT CA2 4 CB2 1HA2 2HA2 3HA2 CONECT CB2 4 CA2 CG2 1HB2 2HB2 CONECT CG2 4 S2 CB2 1HG2 2HG2 CONECT 1HA1 1 CA1 CONECT 2HA1 1 CA1 CONECT 3HA1 1 CA1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 1HA2 1 CA2 CONECT 2HA2 1 CA2 CONECT 3HA2 1 CA2 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 END HET SSP 22 HETNAM SSP DITHIOBIS-(PROPANE) FORMUL SSP C6 H14 S2 RESIDUE SSS 47 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 1 PA CONECT O3A 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' 1H5' 2H5' CONECT C4' 4 C5' C3' O4' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' H1' N9 C2' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 C5 N3 CONECT O6 1 C6 CONECT N3 3 C4 1H3N 2H3N CONECT C6 3 O6 N6 C5 CONECT N6 3 C6 H6 C61 CONECT C61 4 N6 H61 C63 C62 CONECT C62 3 C61 O65 O66 CONECT C63 4 C61 C64 1H63 2H63 CONECT C64 3 C63 O68 O67 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' H2' O2' C3' CONECT O2' 2 C2' HA CONECT C3' 4 C4' C2' H3' O3' CONECT O3' 2 C3' HB CONECT H68 1 O68 CONECT 1H63 1 C63 CONECT 2H63 1 C63 CONECT H61 1 C61 CONECT H6 1 N6 CONECT H66 1 O66 CONECT 1H3N 1 N3 CONECT 2H3N 1 N3 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 1H5' 1 C5' CONECT 2H5' 1 C5' END HET SSS 47 HETSYN SSS N-{[5-AMINO-1-(5-O-PHOSPHONO-BETA-D-ARABINOFURANOSYL)- HETSYN 2 SSS 1H-IMIDAZOL-4-YL]CARBONYL}-L-ASPARTIC ACID HETNAM SSS N-{[5-AMINO-1-(5-O-PHOSPHONO-BETA-D-ARABINOFURANOSYL)- HETNAM 2 SSS 1H-IMIDAZOL-4-YL]CARBONYL}-L-ASPARTIC ACID FORMUL SSS C13 H17 N4 O12 P1 RESIDUE SSU 34 CONECT O2* 22HO* C2* CONECT C2* 4 O2* H2* C1* C3* CONECT C1* 4 C2* H1* O4* N1 CONECT O4* 2 C1* C4* CONECT C4* 4 O4* H4* C5* C3* CONECT C5* 4 C4* 1H5* 2H5* O5* CONECT O5* 2 C5* P CONECT P 4 O5* S1P O2P O3P CONECT S1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT C3* 4 C2* C4* H3* O3* CONECT O3* 2 C3* H3T CONECT N1 3 C1* C6 C2 CONECT C6 3 N1 6H C5 CONECT C5 3 C6 5H C4 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 3H C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT 2HO* 1 O2* CONECT H2* 1 C2* CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT 6H 1 C6 CONECT 5H 1 C5 CONECT 3H 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 C1 O1' O2' 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 O3 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 N4 CONECT N4 3 C4 C4' HN4 CONECT C4' 3 N4 O4' CM4 CONECT O4' 1 C4' CONECT CM4 4 C4' 1HM4 2HM4 3HM4 CONECT C5 3 C4 C6 N5 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 1HM4 1 CM4 CONECT 2HM4 1 CM4 CONECT 3HM4 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 C1 O1' O2' 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 N3 CONECT N3 3 C3 1HN3 2HN3 CONECT C4 3 C3 C5 N4 CONECT N4 3 C4 C4' HN4 CONECT C4' 3 N4 O4' CM4 CONECT O4' 1 C4' CONECT CM4 4 C4' 1HM4 2HM4 3HM4 CONECT C5 3 C4 C6 O5 CONECT O5 2 C5 HO5 CONECT C6 3 C1 C5 H6 CONECT 'HO2 1 O2' CONECT H2 1 C2 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT HN4 1 N4 CONECT 1HM4 1 CM4 CONECT 2HM4 1 CM4 CONECT 3HM4 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 C1 O1' O2' 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 N3 CONECT N3 3 C3 1HN3 2HN3 CONECT C4 3 C3 C5 N4 CONECT N4 3 C4 C4' HN4 CONECT C4' 3 N4 O4' CM4 CONECT O4' 1 C4' CONECT CM4 4 C4' 1HM4 2HM4 3HM4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT 'HO2 1 O2' CONECT H2 1 C2 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT HN4 1 N4 CONECT 1HM4 1 CM4 CONECT 2HM4 1 CM4 CONECT 3HM4 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 C1 O1' O2' 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 N3 CONECT N3 3 C3 C3' HN3 CONECT C3' 4 N3 N1 N2 H3' CONECT N1 3 C3' 1HN1 2HN1 CONECT N2 3 C3' 1HN2 2HN2 CONECT C4 3 C3 C5 N4 CONECT N4 3 C4 C4' HN4 CONECT C4' 3 N4 O4 CM4 CONECT O4 1 C4' CONECT CM4 4 C4' 1HM4 2HM4 3HM4 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 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN4 1 N4 CONECT 1HM4 1 CM4 CONECT 2HM4 1 CM4 CONECT 3HM4 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 C1 O1' O2' 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 N3 CONECT N3 3 C3 C3' HN3 CONECT C3' 3 N3 O3 CM3 CONECT O3 1 C3' CONECT CM3 4 C3' O3' 1HM3 2HM3 CONECT O3' 2 CM3 HO3 CONECT C4 3 C3 C5 N4 CONECT N4 3 C4 C4' HN4 CONECT C4' 3 N4 O4 CM4 CONECT O4 1 C4' CONECT CM4 4 C4' 1HM4 2HM4 3HM4 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 1HM3 1 CM3 CONECT 2HM3 1 CM3 CONECT HO3 1 O3' CONECT HN4 1 N4 CONECT 1HM4 1 CM4 CONECT 2HM4 1 CM4 CONECT 3HM4 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 C1 O1' O2' 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 N3 CONECT N3 3 C3 C3' HN3 CONECT C3' 3 N3 O3 CM3 CONECT O3 1 C3' CONECT CM3 4 C3' N3' 1HM3 2HM3 CONECT N3' 4 CM3 1HN3 2HN3 3HN3 CONECT C4 3 C3 C5 N4 CONECT N4 3 C4 C4' HN4 CONECT C4' 3 N4 O4 CM4 CONECT O4 1 C4' CONECT CM4 4 C4' 1HM4 2HM4 3HM4 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 1HM3 1 CM3 CONECT 2HM3 1 CM3 CONECT 1HN3 1 N3' CONECT 2HN3 1 N3' CONECT 3HN3 1 N3' CONECT HN4 1 N4 CONECT 1HM4 1 CM4 CONECT 2HM4 1 CM4 CONECT 3HM4 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 1H10 2H10 CONECT C11 4 C10 C12 C16 H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C11 C15 1H16 2H16 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 1H25 2H25 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 1H9N 2H9N 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 H2 1 N2 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT 1H25 1 N25 CONECT 2H25 1 N25 CONECT 1H9N 1 N9 CONECT 2H9N 1 N9 END HET ST8 49 HETNAM ST8 4-{[4-AMINO-6-(CYCLOHEXYLMETHOXY)-5-NITROSOPYRIMIDIN- HETNAM 2 ST8 2-YL]AMINO}BENZAMIDE FORMUL ST8 C18 H22 N6 O3 RESIDUE STA 29 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB CH HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG 1HD1 2HD1 3HD1 CONECT CD2 4 CG 1HD2 2HD2 3HD2 CONECT CH 4 CA CM OH HC CONECT OH 2 CH HH CONECT CM 4 CH C 1HM 2HM CONECT C 3 CM O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 CG CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 1 CD2 CONECT HC 1 CH CONECT HH 1 OH CONECT 1HM 1 CM CONECT 2HM 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 N O7 CONECT O7 1 C7 CONECT N 3 C7 C1' HN CONECT C1' 4 N C2' 1H1' 2H1' CONECT C2' 4 C1' C3' 1H2' 2H2' CONECT C3' 4 C2' C4' 1H3' 2H3' CONECT C4' 4 C3' N5' 1H4' 2H4' CONECT N5' 3 C4' C6' HN5 CONECT C6' 4 N5' S7' 1H6' 2H6' CONECT S7' 2 C6' HS7 CONECT S 4 C4 O1S O2S N3S CONECT O1S 1 S CONECT O2S 1 S CONECT N3S 3 S 1HN3 2HN3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN 1 N CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H4' 1 C4' CONECT 2H4' 1 C4' CONECT HN5 1 N5' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT HS7 1 S7' CONECT 1HN3 1 N3S CONECT 2HN3 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 1HN1 CONECT C2 3 N1 C3 C4 CONECT C3 3 C2 C5 1H3 CONECT C4 3 C2 C6 1H4 CONECT C5 3 C3 C7 1H5 CONECT C6 3 C4 C7 1H6 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 1H19 CONECT S20 2 C18 C22 CONECT C21 3 C18 O23 O24 CONECT C22 3 C19 S20 1H22 CONECT O23 2 C21 1H23 CONECT O24 1 C21 CONECT 1H5 1 C5 CONECT 1H3 1 C3 CONECT 1H6 1 C6 CONECT 1H4 1 C4 CONECT 1HN1 1 N1 CONECT 1H19 1 C19 CONECT 1H22 1 C22 CONECT 1H23 1 O23 END HET STC 27 HETNAM STC 3-[(4-CHLOROANILINO)SULFONYL]THIOPHENE-2-CARBOXYLIC HETNAM 2 STC ACID FORMUL STC C11 H8 N1 O4 S2 CL1 RESIDUE STD 87 CONECT C1 3 C3 C5 C2 CONECT C2 3 C1 O2 N1 CONECT N1 3 C2 C20 C4 CONECT C3 3 C1 C20 O1 CONECT C4 4 N1 C12 O4 H4 CONECT O1 1 C3 CONECT O2 1 C2 CONECT C5 3 C1 O3 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C11 C9 CONECT C9 3 C8 C10 H9 CONECT C10 4 C9 C14 C13 H10 CONECT C11 4 C8 1H11 2H11 3H11 CONECT O3 2 C5 HO3 CONECT O4 2 C4 C25 CONECT C12 4 C4 C15 1H12 2H12 CONECT C13 4 C10 O5 C16 H13 CONECT C14 4 C10 1H14 2H14 3H14 CONECT C15 4 C12 C26 1H15 2H15 CONECT C16 4 C13 C17 C18 H16 CONECT O5 2 C13 C19 CONECT C17 4 C16 O8 C30 H17 CONECT C18 4 C16 1H18 2H18 3H18 CONECT C19 4 O5 C29 O8 C28 CONECT C20 4 N1 C3 C21 H20 CONECT C21 4 C20 C22 C23 H21 CONECT C22 3 C21 N2 O6 CONECT C23 4 C21 1H23 2H23 3H23 CONECT N2 3 C22 C24 HN2 CONECT O6 1 C22 CONECT C24 4 N2 1H24 2H24 3H24 CONECT C25 4 O4 C26 C27 H25 CONECT C26 4 C15 C25 O7 H26 CONECT O7 2 C26 HO7 CONECT C27 4 C25 1H27 2H27 3H27 CONECT O8 2 C17 C19 CONECT C28 4 C19 C32 C31 O9 CONECT C29 4 C19 1H29 2H29 3H29 CONECT C30 3 C17 C32 H30 CONECT C31 4 C28 O9 1H31 2H31 CONECT C32 3 C28 C30 H32 CONECT O9 2 C28 C31 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT HN2 1 N2 CONECT H21 1 C21 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT H20 1 C20 CONECT HO3 1 O3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H9 1 C9 CONECT H10 1 C10 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT H13 1 C13 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT H17 1 C17 CONECT H30 1 C30 CONECT H32 1 C32 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT H16 1 C16 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H4 1 C4 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H26 1 C26 CONECT HO7 1 O7 CONECT H25 1 C25 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 END HET STD 87 HETSYN STD 2-PYRROLIDINEACETAMIDE, 4-[6-(1,4-DIMETHYLSPIRO[2,9- HETSYN 2 STD DIOXABICYCLO[3.3.1]NON-6-ENE-8,2'-OXIRAN-3-YL)-1- HETSYN 3 STD HYDROXY-4-METHYL-2,4-HEPTADIENYLIDENE]-N,ALPHA- HETSYN 4 STD DIMETHYL-3,5-DIOXO-1-(TETRAHYDRO-5-HYDROXY-6-METHYL-2H HETSYN 5 STD -PYRAN-2-YL)-; PORTAMYCIN HETNAM STD STREPTOLYDIGIN FORMUL STD C32 H44 N2 O9 RESIDUE STE 56 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT HO2 1 O2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 END HET STE 56 HETNAM STE STEARIC ACID FORMUL STE C18 H36 O2 RESIDUE STF 26 CONECT C8 4 C9 7H S12 C7 CONECT S12 2 C8 C11 CONECT C11 3 S12 S18 N10 CONECT N10 2 C11 C9 CONECT C9 3 C8 N10 O17 CONECT O17 1 C9 CONECT S18 2 C11 9H1 CONECT C7 4 C8 6H 5H C1 CONECT C1 3 C7 C2 C6 CONECT C6 3 C1 C5 4H CONECT C5 3 C6 C4 3H CONECT C4 3 C5 C3 C13 CONECT C3 3 C4 C2 2H CONECT C2 3 C1 C3 1H CONECT C13 4 C4 F16 F15 F14 CONECT F16 1 C13 CONECT F15 1 C13 CONECT F14 1 C13 CONECT 9H1 1 S18 CONECT 7H 1 C8 CONECT 6H 1 C7 CONECT 5H 1 C7 CONECT 1H 1 C2 CONECT 2H 1 C3 CONECT 3H 1 C5 CONECT 4H 1 C6 END HET STF 26 HETNAM STF (5R)-2-SULFANYL-5-[4-(TRIFLUOROMETHYL)BENZYL]-1,3- HETNAM 2 STF THIAZOL-4-ONE FORMUL STF C11 H8 N1 O1 F3 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 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 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 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 O33 H16 CONECT C17 4 C13 C16 O19 H17 CONECT C18 4 C13 1H18 2H18 3H18 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 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 H8 S7 C1 CONECT O8 2 C8 HO8 CONECT C1 3 C8 C2 C6 CONECT C2 3 C1 O2 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 4 S7 H7 O2 N7 CONECT O2 2 C2 C7 CONECT N7 3 C7 1HN7 2HN7 CONECT S7 2 C8 C7 CONECT HO8 1 O8 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 1HN7 1 N7 CONECT 2HN7 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 1H1 CONECT C6 3 C1 C5 1H6 CONECT C5 3 C6 C4 C7 CONECT C4 3 C5 N3 1H4 CONECT N3 2 C4 C2 CONECT C2 3 C1 N3 1H2 CONECT C7 3 C5 C12 N8 CONECT C12 3 C7 C11 1H12 CONECT C11 3 C12 N10 1H11 CONECT N10 2 C11 C9 CONECT C9 3 N10 N8 N13 CONECT N8 2 C7 C9 CONECT N13 3 C9 C14 1H13 CONECT C14 3 N13 C19 C15 CONECT C19 3 C14 C18 C20 CONECT C18 3 C19 C17 1H18 CONECT C17 3 C18 C16 1H17 CONECT C16 3 C17 C15 N21 CONECT C15 3 C14 C16 1H15 CONECT N21 3 C16 C22 1H21 CONECT C22 3 N21 C23 O29 CONECT C23 3 C22 C25 C29 CONECT C25 3 C23 C26 1H25 CONECT C26 3 C25 C27 1H26 CONECT C27 3 C26 C28 C46 CONECT C28 3 C27 C29 1H28 CONECT C29 3 C23 C28 1H29 CONECT C46 4 C27 N48 1H46 2H46 CONECT N48 3 C46 C53 C49 CONECT C53 4 N48 C52 1H53 2H53 CONECT C52 4 C53 N51 1H52 2H52 CONECT N51 3 C52 C54 C50 CONECT C54 4 N51 1H54 2H54 3H54 CONECT C50 4 N51 C49 1H50 2H50 CONECT C49 4 N48 C50 1H49 2H49 CONECT O29 1 C22 CONECT C20 4 C19 1H20 2H20 3H20 CONECT 1H54 1 C54 CONECT 2H54 1 C54 CONECT 3H54 1 C54 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 1H28 1 C28 CONECT 1H29 1 C29 CONECT 1H25 1 C25 CONECT 1H26 1 C26 CONECT 1H21 1 N21 CONECT 1H15 1 C15 CONECT 1H17 1 C17 CONECT 1H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H13 1 N13 CONECT 1H11 1 C11 CONECT 1H12 1 C12 CONECT 1H4 1 C4 CONECT 1H6 1 C6 CONECT 1H1 1 C1 CONECT 1H2 1 C2 END HET STI 68 HETSYN STI STI-571; IMATINIB HETNAM STI 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4- HETNAM 2 STI PYRIDIN-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 HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 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 END HET STL 29 HETNAM STL RESVERATROL FORMUL STL C14 H12 O3 RESIDUE STN 28 CONECT CD1 4 CG 1HD1 2HD1 3HD1 CONECT CG 4 CD1 CB CD2 HG CONECT CN 4 CA N 1HCN 2HCN CONECT CA 4 CN CB C HA CONECT CB 4 CG CA 1HCB 2HCB CONECT CD2 4 CG 1HD2 2HD2 3HD2 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 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT HG 1 CG CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 1 CD2 CONECT 1HCN 1 CN CONECT 2HCN 1 CN CONECT HA 1 CA 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 1H20 2H20 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 1H27 2H27 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 1H32 2H32 3H32 CONECT O33 2 C25 C34 CONECT C34 4 O33 1H34 2H34 3H34 CONECT C35 4 C24 1H35 2H35 3H35 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 1H20 1 C20 CONECT 2H20 1 C20 CONECT H25 1 C25 CONECT H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H28 1 C28 CONECT HN3 1 N31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 END HET STO 61 HETNAM STO STAUROSPORINE FORMUL STO C28 H26 N4 O3 RESIDUE STP 46 CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG 2HOG CONECT O3G 2 PG 3HOG CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PG PB CONECT PA 4 S1A O2A O3A O5* CONECT S1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PB PA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 1H2* 2H2* 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 1HN6 2HN6 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 C8 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 2HOG 1 O2G CONECT 3HOG 1 O3G 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 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 3 C2 C4 O3 CONECT O3 1 C3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 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 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C19 4 C10 1H19 2H19 3H19 CONECT C20 3 C17 C21 O20 CONECT O20 1 C20 CONECT C21 4 C20 1H21 2H21 3H21 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 END HET STR 53 HETNAM STR PROGESTERONE FORMUL STR C21 H30 O2 RESIDUE STS 35 CONECT S10 2 H10 C2 CONECT C2 4 S10 1H2 2H2 C1 CONECT C1 4 C2 H1 C11 C3 CONECT C11 3 C1 N13 N12 CONECT N13 2 C11 C15 CONECT C15 3 N13 C17 C14 CONECT C14 3 C15 C16 N12 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 1H3 2H3 C4 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 H5 C6 CONECT C6 3 C5 H6 C7 CONECT C7 3 C6 H7 C8 CONECT C8 3 C7 H8 C9 CONECT C9 3 C4 C8 H9 CONECT H10 1 S10 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H1 1 C1 CONECT H17 1 C17 CONECT H18 1 N18 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H12 1 N12 CONECT 1H3 1 C3 CONECT 2H3 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] HETNAM 2 STS PYRIDIN-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 1H24 2H24 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 1H26 2H26 3H26 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 1H9 2H9 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 1H27 2H27 3H27 CONECT N4 3 C23 C28 HN4 CONECT C28 4 N4 1H28 2H28 3H28 CONECT H25 1 C25 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT HN4 1 N4 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 END HET STU 61 HETNAM STU STAUROSPORINE FORMUL STU C28 H26 N4 O3 RESIDUE STX 29 CONECT N 3 HN CD CA CONECT CA 4 N 1HA 2HA C CONECT C 3 CA O C5 CONECT O 1 C CONECT CD 4 N 1HD 2HD 3HD 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 1H7 2H7 3H7 CONECT C8 4 C6 1H8 2H8 3H8 CONECT C9 4 C6 1H9 2H9 3H9 CONECT HN 1 N CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 3HD 1 CD CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 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) HETNAM 2 STX ETHANONE 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 1HB 2HB 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 1HB 1 CB CONECT 2HB 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 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 C3 O2 CONECT O2 1 C2 CONECT C3 3 C2 C9 C10 CONECT C4 3 C9 C5 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' 1H10 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' 1H5' CONECT C11 4 C4' 1H11 2H11 3H11 CONECT C12 4 C3' C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 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 1H10 1 C10 CONECT 'HN1 1 N1' CONECT 1H5' 1 C5' CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT HO4 1 O4 END HET SU1 38 HETSYN SU1 SU5402 HETNAM SU1 3-[(3-(2-CARBOXYETHYL)-4-METHYLPYRROL-2-YL)METHYLENE]- HETNAM 2 SU1 2-INDOLINONE FORMUL SU1 C17 H16 N2 O3 RESIDUE SU2 46 CONECT N1 3 C2 C8 HN1 CONECT C2 3 N1 C3 O2 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' 1H10 2H10 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 C2* C6* C11 CONECT C11 3 N1* O3 H11 CONECT O3 1 C11 CONECT C2* 4 N1* C3* 1H2* 2H2* CONECT C3* 4 C2* N4* 1H3* 2H3* CONECT N4* 3 C4' C3* C5* CONECT C5* 4 N4* C6* 1H5* 2H5* CONECT C6* 4 N1* C5* 1H6* 2H6* 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 1H10 1 C10 CONECT 2H10 1 C10 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H11 1 C11 CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT 1H3* 1 C3* CONECT 2H3* 1 C3* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* END HET SU2 46 HETSYN SU2 SU4984 HETNAM SU2 3-[4-(1-FORMYLPIPERAZIN-4-YL)-BENZYLIDENYL]-2- HETNAM 2 SU2 INDOLINONE FORMUL SU2 C20 H21 N3 O2 RESIDUE SU9 29 CONECT N5' 3 H5' C4' C1' CONECT C4' 3 N5' H4' N3' CONECT N3' 2 C4' C2' CONECT C2' 3 N3' H2' C1' CONECT C1' 3 N5' C2' C6' CONECT C6' 3 C1' H6' C9 CONECT C9 3 C6' C8 C4 CONECT C8 3 C9 O10 N7 CONECT O10 1 C8 CONECT N7 3 C8 HN7 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 H6 C1 CONECT C1 3 C6 H1 C2 CONECT C2 3 C1 O11 C3 CONECT O11 2 C2 C12 CONECT C12 4 O11 1H12 2H12 3H12 CONECT C3 3 C2 H3 C4 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 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 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- HETNAM 2 SU9 2(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 1HN1 2HN1 CONECT C1 3 C2 C6 1H1 CONECT C2 3 C1 C3 1H2 CONECT C3 3 S1 C2 C4 CONECT C4 3 C3 C5 1H4 CONECT C5 3 C4 C6 1H5 CONECT C6 3 C1 C5 N2 CONECT N2 3 C6 C7 1HN2 CONECT C7 3 N2 S2 O3 CONECT S2 1 C7 CONECT O3 2 C7 C8 CONECT C8 4 O3 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 3 C9 C11 C13 CONECT C11 3 C10 C12 1H11 CONECT C12 3 C11 S3 1H12 CONECT S3 2 C12 C13 CONECT C13 3 C10 S3 1H13 CONECT 1H12 1 C12 CONECT 1H11 1 C11 CONECT 1H13 1 C13 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1HN2 1 N2 CONECT 1H1 1 C1 CONECT 1H2 1 C2 CONECT 1H4 1 C4 CONECT 1H5 1 C5 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 END HET SUA 35 HETSYN SUA 16923 HETNAM SUA (4-SULFAMOYL-PHENYL)-THIOCARBAMIC ACID O-(2-THIOPHEN- HETNAM 2 SUA 3-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 1H3 2H3 CONECT C4 4 C2 C5 1H4 2H4 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 1H12 2H12 3H12 CONECT C13 4 C14 N2 1H13 2H13 CONECT O3 1 C1 CONECT C14 4 C13 S1 1H14 2H14 CONECT S1 2 C14 C15 CONECT C15 4 S1 C16 1H15 2H15 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 1H23 2H23 3H23 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN1 1 N1 CONECT H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 END HET SUB 60 HETSYN SUB (3R)-4-(P-TOLUENESULFONYL)-1,4-THIAZANE-3-CARBOXYLIC HETSYN 2 SUB ACID-L-PHENYLALANINE ETHYL ESTER HETNAM SUB 3-PHENYL-2-{[4-(TOLUENE-4-SULFONYL)-THIOMORPHOLINE-3- HETNAM 2 SUB CARBONYL]-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 1H6 2H6 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' 1H1' 2H1' 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' 1H6' 2H6' 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT 1H6' 1 C6' CONECT 2H6' 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 C27 1H1 2H1 O2B CONECT N1 3 C1* C6 C3 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 1HN4 2HN4 CONECT C1* 4 N1 O4* H1* C2* CONECT C2* 4 C1* H2* O2* C3* CONECT O2* 2 C2* H1 CONECT C3* 4 C2* C4* H3* O3* CONECT C4* 4 C3* C5* H4* O4* CONECT O4* 2 C1* C4* CONECT O3* 2 C3* H2 CONECT C5* 4 C4* O5* 1H5* 2H5* CONECT O5* 2 C5* PA CONECT PA 4 O5* O3A O1A O2A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O1B O3B CONECT O1B 1 PB CONECT O2B 2 C1 PB CONECT O3B 2 PB H3B CONECT C27 4 C1 C28 H27 O33 CONECT C28 4 C27 C29 O31 C32 CONECT C29 4 C28 O30 1H29 2H29 CONECT O30 2 C29 H30 CONECT O31 2 C28 P34 CONECT C32 4 C28 1H32 2H32 3H32 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 H30 1 O30 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT H36 1 O36 CONECT H37 1 O37 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT H27 1 C27 CONECT H33 1 O33 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H3B 1 O3B CONECT H2A 1 O2A CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H6 1 C6 CONECT H5 1 C5 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT H2* 1 C2* CONECT H1 1 O2* CONECT H3* 1 C3* CONECT H2 1 O3* END HET SUD 63 HETNAM SUD 4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL 2-PHOSPHATE FORMUL SUD C14 H26 N3 O17 P3 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 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG NE 1HD 2HD CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH1 CONECT NH2 3 CZ 1HH2 2HH2 CONECT C 3 O2 CA O CONECT O 1 C CONECT CW 4 CV CX 1HW 2HW CONECT CX 4 CW CY 1HX 2HX 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 HH1 1 NH1 CONECT 1HH2 1 NH2 CONECT 2HH2 1 NH2 CONECT HNE 1 NE CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HA 1 CA CONECT HN 1 N CONECT 1HW 1 CW CONECT 2HW 1 CW CONECT 1HX 1 CX CONECT 2HX 1 CX CONECT HD2 1 OD2 CONECT HO2 1 O2 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 H HN 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 H1A 1 C1A CONECT HB1 1 CB CONECT HB2 1 CB CONECT H2A 1 C2A CONECT H2B 1 C2A CONECT H 1 N 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 31 CONECT N 3 CA 1HN 2HN CONECT CA 4 N C1 CB HA CONECT C1 3 CA O1 N2 CONECT O1 1 C1 CONECT CB 4 CA CG 1HBC 2HBC CONECT CG 4 CB CD 1HGC 2HGC CONECT CD 3 CG OD N2 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 1H4C 2H4C 3H4C CONECT O3 2 C3 HB CONECT C 3 C2 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HBC 1 CB CONECT 2HBC 1 CB CONECT 1HGC 1 CG CONECT 2HGC 1 CG CONECT H2 1 C2 CONECT H3 1 C3 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 3H4C 1 C4 CONECT HB 1 O3 CONECT HXT 1 OXT CONECT HD 1 OD END HET SUJ 31 HETNAM SUJ (2R,3R)-2-[(3S,6R)-3-AMINO-6-HYDROXY-2-OXOPIPERIDINYL] HETNAM 2 SUJ -3-HYDROXYBUTANOIC ACID FORMUL SUJ C9 H15 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 1H6 2H6 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 1H11 2H11 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 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 4 C27 1H28 2H28 3H28 CONECT O21 2 C21 HO21 CONECT CM 4 C15 C21 1HCM 2HCM CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT 1HCM 1 CM CONECT 2HCM 1 CM CONECT H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO11 1 O11 CONECT HO13 1 O13 CONECT HO14 1 O14 CONECT HO21 1 O21 END HET SUM 69 HETNAM SUM 2-[3,4-DIHYDROXY-2-HYDROXYMETHYL-5-(2-HYDROXY-NONYL)- HETNAM 2 SUM TETRAHYDRO-FURAN-2-YLOXY]-6-HYDROXYMETHYL-TETRA HYDRO- HETNAM 3 SUM PYRAN-3,4,5-TRIOL FORMUL SUM C20 H38 O11 RESIDUE SUO 32 CONECT N 3 CA CV HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG NE 1HD 2HD CONECT NE 3 CD 1HNE 2HNE CONECT C 3 CA O O2 CONECT O 2 C HO CONECT OXT 1 CV CONECT O2 1 C CONECT CW 4 CV CX 1HW 2HW CONECT CX 4 CW CY 1HX 2HX CONECT CY 3 CX OD1 OD2 CONECT OD1 2 CY HD1 CONECT OD2 1 CY CONECT CV 3 N OXT CW CONECT 1HNE 1 NE CONECT 2HNE 1 NE CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HA 1 CA CONECT HN 1 N CONECT 1HW 1 CW CONECT 2HW 1 CW CONECT 1HX 1 CX CONECT 2HX 1 CX CONECT HD1 1 OD1 CONECT HO 1 O 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 O5 H1 O1 C2 CONECT C2 4 C1 H4 O2 C3 CONECT C3 4 C2 H6 O3 C4 CONECT C4 4 C3 C5 H7 O4 CONECT C5 4 C4 C6 H5 O5 CONECT C6 4 C5 O6 1H6 2H6 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' 1H1' 2H1' O1' CONECT C2' 4 O1 C1' O2' C3' CONECT C3' 4 C2' C4' H3' O3' CONECT C4' 4 C3' C5' H4' O4' CONECT C5' 4 C4' O2' H5' C6' CONECT C6' 4 C5' 1H6' 2H6' O6' 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 HO6 1 O6 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H5' 1 C5' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT H11 1 O11 CONECT H12 1 O12 CONECT H4' 1 C4' CONECT H2 1 O4' CONECT H3' 1 C3' CONECT H3 1 O3' CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT H1' 1 O1' CONECT H4 1 C2 CONECT HO2 1 O2 CONECT H6 1 C3 CONECT HO3 1 O3 CONECT H7 1 C4 CONECT HO4 1 O4 END HET SUP 50 HETNAM SUP SUCROSE-6-PHOSHPATE FORMUL SUP C12 H23 O14 P1 RESIDUE SUR 34 CONECT P 4 O1P O2P O3P O5' CONECT O1P 2 P 1HOP CONECT O2P 1 P CONECT O3P 2 P 3HOP CONECT O5' 2 P C5' CONECT C5' 4 O5' 1H5' 2H5' C4' 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 HC5 C4 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 1H5' 1 C5' CONECT 2H5' 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' CONECT 1HOP 1 O1P CONECT 3HOP 1 O3P 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 1HO2 2HO2 3HO2 CONECT CX3 4 CX2 CX4 1HX3 2HX3 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 1H11 2H11 3H11 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 1HX9 2HX9 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 1HO2 1 CO2 CONECT 2HO2 1 CO2 CONECT 3HO2 1 CO2 CONECT 1HX3 1 CX3 CONECT 2HX3 1 CX3 CONECT HX4 1 CX4 CONECT HA 1 OX4 CONECT HX5 1 CX5 CONECT HB 1 NX5 CONECT HX6 1 CX6 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT HX7 1 CX7 CONECT HC 1 OX7 CONECT HX8 1 CX8 CONECT HD 1 OX8 CONECT 1HX9 1 CX9 CONECT 2HX9 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 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA OG 1HB 2HB CONECT OG 2 CB V CONECT C 3 CA O OXT CONECT O 1 C CONECT V 5 OG O1 O2 O3 O4 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 HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 C22 O36 O34 CONECT O36 1 S31 CONECT O34 2 S31 H34 CONECT C22 3 S31 C16 C18 CONECT C18 3 C22 H18 C11 CONECT C11 3 C18 C6 S17 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 C12 S21 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 C5 O4 CONECT O4 1 C2 CONECT C5 3 C2 C8 C9 CONECT C8 3 C5 C13 H8 CONECT C9 3 C5 H9 C14 CONECT C14 3 C9 H14 C20 CONECT C20 3 C14 C13 C27 CONECT C27 4 C20 1H27 2H27 3H27 CONECT C13 3 C8 C20 N19 CONECT N19 3 C13 C26 H19 CONECT C26 3 N19 C33 O32 CONECT O32 1 C26 CONECT C33 3 C26 C38 C37 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 N44 O45 CONECT O45 1 C43 CONECT N44 3 C43 C46 H44 CONECT C46 3 N44 C48 C47 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 N53 O54 CONECT O54 1 C51 CONECT N53 3 C51 C55 H53 CONECT C55 3 N53 C57 C56 CONECT C56 3 C55 C58 H56 CONECT C57 3 C55 C60 C59 CONECT C59 4 C57 1H59 2H59 3H59 CONECT C60 3 C57 C62 H60 CONECT C62 3 C60 C58 H62 CONECT C58 3 C56 C62 C61 CONECT C61 3 C58 N63 O64 CONECT O64 1 C61 CONECT N63 3 C61 C65 H63 CONECT C65 3 N63 C66 C67 CONECT C67 3 C65 H67 C70 CONECT C70 3 C67 H70 C71 CONECT C71 3 C70 C68 S75 CONECT S75 4 C71 O80 O81 O82 CONECT O80 1 S75 CONECT O81 1 S75 CONECT O82 2 S75 H82 CONECT C66 3 C65 C69 C68 CONECT C68 3 C71 C66 C72 CONECT C72 3 C68 C76 H72 CONECT C69 3 C66 C74 S73 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 H85 1 O85 CONECT H74 1 C74 CONECT H63 1 N63 CONECT H62 1 C62 CONECT H60 1 C60 CONECT H53 1 N53 CONECT H52 1 C52 CONECT H50 1 C50 CONECT H48 1 C48 CONECT H44 1 N44 CONECT H41 1 N41 CONECT H42 1 C42 CONECT H40 1 C40 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H19 1 N19 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H25 1 O25 CONECT H34 1 O34 CONECT H30 1 O30 CONECT H47 1 C47 CONECT H56 1 C56 CONECT 1H59 1 C59 CONECT 2H59 1 C59 CONECT 3H59 1 C59 CONECT H67 1 C67 CONECT H70 1 C70 CONECT H72 1 C72 CONECT H82 1 O82 CONECT H79 1 O79 END HET SVR 126 HETSYN SVR SURAMIN HETNAM SVR 8,8'-[CARBONYLBIS[IMINO-3,1-PHENYLENECARBONYLIMINO(4- HETNAM 2 SVR METHYL-3,1-PHENYLENE)CARBONYLIMINO]]BIS-1,3,5- HETNAM 3 SVR NAPHTHALENETRISULFONIC ACID FORMUL SVR C51 H40 N6 O23 S6 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 1HC5 2HC5 CONECT C6 4 C5 C2 1HC6 2HC6 CONECT C2 4 C1 C6 1HC2 2HC2 CONECT C9 4 N4 C8 1HC9 2HC9 CONECT C8 4 C9 O13 C7 HC8 CONECT O13 2 C8 OH13 CONECT C7 4 C3 C8 O11 HC7 CONECT O11 2 C7 OH11 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT HC1 1 C1 CONECT HO1 1 O1 CONECT HC3 1 C3 CONECT HC7 1 C7 CONECT OH11 1 O11 CONECT HC8 1 C8 CONECT OH13 1 O13 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 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 1H1C 2H1C 3H1C CONECT C2 3 C1 O3 C4 CONECT O3 1 C2 CONECT C4 4 C2 C5 1H4C 2H4C 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 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 3H1C 1 C1 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 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 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 O9 C28 H27 CONECT O9 2 C27 C31 CONECT C31 4 O9 C32 C30 H31 CONECT C32 4 C31 1H32 2H32 3H32 CONECT C30 4 C31 C29 1H30 2H30 CONECT C29 4 C30 O10 C28 H29 CONECT O10 2 C29 C39 CONECT C39 4 O10 1H39 2H39 3H39 CONECT C28 4 C27 C29 1H28 2H28 CONECT C37 4 C24 1H37 2H37 3H37 CONECT O8 2 C23 HO8 CONECT C36 4 C22 1H36 2H36 3H36 CONECT C20 4 C21 C35 C19 H20 CONECT C35 4 C20 1H35 2H35 3H35 CONECT C19 4 C20 O6 C18 H19 CONECT O6 2 C19 HO6 CONECT C18 4 C19 C17 1H18 2H18 CONECT C17 4 C18 O5 C16 H17 CONECT O5 2 C17 HO5 CONECT C16 4 C17 C34 C15 H16 CONECT C34 4 C16 1H34 2H34 3H34 CONECT C15 4 C16 O4 C14 H15 CONECT O4 2 C15 C38 CONECT C38 4 O4 1H38 2H38 3H38 CONECT C14 4 C15 C13 1H14 2H14 CONECT C13 4 C14 C12 O3 H13 CONECT C12 4 C13 C11 1H12 2H12 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 1H8 2H8 CONECT C7 4 C8 O2 C6 H7 CONECT O2 2 C7 HO2 CONECT C6 4 C7 C5 1H6 2H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C33 C3 CONECT C33 4 C4 1H33 2H33 3H33 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 1H72 2H72 3H72 CONECT C44 3 C43 C45 H44 CONECT C45 4 C44 C46 1H45 2H45 CONECT C46 4 C45 O12 C47 H46 CONECT O12 2 C46 2HO1 CONECT C47 4 C46 C48 1H47 2H47 CONECT C48 4 C47 O13 C49 H48 CONECT O13 2 C48 C52 CONECT C52 4 O13 C51 C53 H52 CONECT C51 4 C52 C50 1H51 2H51 CONECT C50 3 C51 C49 H50 CONECT C49 3 C48 C50 H49 CONECT C53 4 C52 C54 1H53 2H53 CONECT C54 4 C53 O14 C55 H54 CONECT O14 2 C54 C77 CONECT C77 4 O14 1H77 2H77 3H77 CONECT C55 4 C54 C73 C56 H55 CONECT C73 4 C55 1H73 2H73 3H73 CONECT C56 4 C55 O15 C57 H56 CONECT O15 2 C56 5HO1 CONECT C57 4 C56 C58 1H57 2H57 CONECT C58 4 C57 O16 C59 H58 CONECT O16 2 C58 6HO1 CONECT C59 4 C58 C74 C60 H59 CONECT C74 4 C59 1H74 2H74 3H74 CONECT C60 4 C59 O17 C61 H60 CONECT O17 2 C1 C60 CONECT C61 4 C60 C75 C62 H61 CONECT C75 4 C61 1H75 2H75 3H75 CONECT C62 4 C61 O18 C63 H62 CONECT O18 2 C62 8HO1 CONECT C63 4 C62 C76 C64 H63 CONECT C76 4 C63 1H76 2H76 3H76 CONECT C64 4 C63 C65 1H64 2H64 CONECT C65 4 C64 C66 1H65 2H65 CONECT C66 4 C65 O19 C67 H66 CONECT O19 2 C66 C70 CONECT C70 4 O19 C71 C69 H70 CONECT C71 4 C70 1H71 2H71 3H71 CONECT C69 4 C70 C68 1H69 2H69 CONECT C68 4 C69 C67 O20 H68 CONECT C67 4 C66 C68 1H67 2H67 CONECT O20 2 C68 C78 CONECT C78 4 O20 1H78 2H78 3H78 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT H31 1 C31 CONECT H27 1 C27 CONECT H29 1 C29 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H24 1 C24 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT H23 1 C23 CONECT HO8 1 O8 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT H19 1 C19 CONECT HO6 1 O6 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H17 1 C17 CONECT HO5 1 O5 CONECT H16 1 C16 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT H15 1 C15 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 1 C38 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H13 1 C13 CONECT H9 1 C9 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H41 1 C41 CONECT H42 1 C42 CONECT 1H72 1 C72 CONECT 2H72 1 C72 CONECT 3H72 1 C72 CONECT H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT H46 1 C46 CONECT 2HO1 1 O12 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT H52 1 C52 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT 1H77 1 C77 CONECT 2H77 1 C77 CONECT 3H77 1 C77 CONECT 1H73 1 C73 CONECT 2H73 1 C73 CONECT 3H73 1 C73 CONECT H56 1 C56 CONECT 5HO1 1 O15 CONECT 1H57 1 C57 CONECT 2H57 1 C57 CONECT H58 1 C58 CONECT 6HO1 1 O16 CONECT H59 1 C59 CONECT 1H74 1 C74 CONECT 2H74 1 C74 CONECT 3H74 1 C74 CONECT H60 1 C60 CONECT H61 1 C61 CONECT 1H75 1 C75 CONECT 2H75 1 C75 CONECT 3H75 1 C75 CONECT H62 1 C62 CONECT 8HO1 1 O18 CONECT H63 1 C63 CONECT 1H76 1 C76 CONECT 2H76 1 C76 CONECT 3H76 1 C76 CONECT 1H64 1 C64 CONECT 2H64 1 C64 CONECT 1H65 1 C65 CONECT 2H65 1 C65 CONECT H66 1 C66 CONECT 1H67 1 C67 CONECT 2H67 1 C67 CONECT H68 1 C68 CONECT 1H78 1 C78 CONECT 2H78 1 C78 CONECT 3H78 1 C78 CONECT 1H69 1 C69 CONECT 2H69 1 C69 CONECT H70 1 C70 CONECT 1H71 1 C71 CONECT 2H71 1 C71 CONECT 3H71 1 C71 CONECT H2 1 C2 CONECT H3 1 C3 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H7 1 C7 CONECT HO2 1 O2 CONECT 1H8 1 C8 CONECT 2H8 1 C8 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 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 1H15 2H15 3H15 CONECT C14 4 O8 1H14 2H14 3H14 CONECT H7 1 O7 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H10 1 C10 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT H11 1 C11 CONECT H13 1 O13 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 C3 C2 H1 CONECT C2 3 C1 N2 O1 CONECT O1 1 C2 CONECT C3 4 C1 C4 1H3 2H3 CONECT C4 4 C3 1H4 2H4 3H4 CONECT N2 3 C2 C9 C5 CONECT C5 4 N2 C6 C7 H5 CONECT C6 3 C5 N3 O2 CONECT O2 1 C6 CONECT C7 4 C5 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 N2 C8 1H9 2H9 CONECT N3 3 C6 C10 C12 CONECT C10 4 N3 C11 C13 H2 CONECT C11 3 C10 N5 O3 CONECT O3 1 C11 CONECT C12 4 N3 1H12 2H12 3H12 CONECT C13 4 C10 C14 1H13 2H13 CONECT C14 3 C13 C19 C15 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 1H20 2H20 3H20 CONECT C21 4 N4 1H21 2H21 3H21 CONECT N5 3 C11 C24 C22 CONECT C22 4 N5 C23 C27 H22 CONECT C23 3 C22 N6 O4 CONECT O4 1 C23 CONECT C24 4 N5 C25 1H24 2H24 CONECT C25 4 C24 C26 C81 H25 CONECT C26 3 C25 C27 O5 CONECT C27 4 C22 C26 1H27 2H27 CONECT O5 1 C26 CONECT N6 3 C23 C28 HN6 CONECT C28 4 N6 C29 C30 H28 CONECT C29 3 C28 O7 O6 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 1H39 2H39 3H39 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 1H81 2H81 CONECT S81 2 C81 C97 CONECT N91 3 C96 C95 C91 CONECT C91 4 N91 C92 1H91 2H91 CONECT C92 4 C91 C93 1H92 2H92 CONECT C93 4 C92 C94 C97 H93 CONECT C94 4 C93 C95 1H94 2H94 CONECT C95 4 N91 C94 1H95 2H95 CONECT C96 4 N91 C97 1H96 2H96 CONECT C97 4 S81 C93 C96 H97 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H37 1 C37 CONECT HN7 1 N7 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H10 1 O10 CONECT H36 1 C36 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT H28 1 C28 CONECT HN6 1 N6 CONECT H22 1 C22 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H25 1 C25 CONECT 1H81 1 C81 CONECT 2H81 1 C81 CONECT H97 1 C97 CONECT 1H96 1 C96 CONECT 2H96 1 C96 CONECT 1H95 1 C95 CONECT 2H95 1 C95 CONECT 1H94 1 C94 CONECT 2H94 1 C94 CONECT H93 1 C93 CONECT 1H92 1 C92 CONECT 2H92 1 C92 CONECT 1H91 1 C91 CONECT 2H91 1 C91 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H2 1 C10 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H15 1 C15 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT H5 1 C5 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 END HET SYB 140 HETSYN SYB QUINUPRISTIN HETNAM SYB 4-[4-(DIMETHYLAMINO)-N-METHYL-L-PHENYLALANINE]-5-[(2S, HETNAM 2 SYB 5R)-5-[[[(3S)-1-AZABICYCLO-[2.2.2]OCT-3-YL]THIO] HETNAM 3 SYB METHYL]-4-OXO-2-PIPERIDINECARBOXYLIC ACID]VIRGINIAMYCIN FORMUL SYB C53 H67 N9 O10 S1 RESIDUE SYM 21 CONECT CB 4 CG1 1HB 2HB CA CONECT CG1 4 CB CD HG1 CG2 CONECT CG2 4 CG1 1HG2 2HG2 3HG2 CONECT CD 3 CG1 OE1 OE2 CONECT OE1 2 CD HE1 CONECT OE2 1 CD CONECT C 3 CA OT1 OT2 CONECT OT1 1 C CONECT OT2 1 C CONECT N 3 CA 1HN 2HN CONECT CA 4 CB C N HA CONECT HE1 1 OE1 CONECT HG1 1 CG1 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 1 CG2 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N 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 1H10 2H10 3H10 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 1H7C 2H7C 3H7C CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 O5 C3 CONECT O5 2 C2 C9 CONECT C9 4 O5 1H9C 2H9C 3H9C CONECT C3 3 C4 C2 O1 CONECT O1 2 C3 HA CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT H5 1 C5 CONECT H1 1 C1 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 3H7C 1 C7 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 3H9C 1 C9 CONECT HA 1 O1 END HET SYR 27 HETNAM SYR SYRINGATE FORMUL SYR C10 H12 O5 RESIDUE T 36 CONECT O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* C1* 1H2* 2H2* 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 1H5M 2H5M 3H5M CONECT C6 3 N1 C5 H6 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H3 1 N3 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT H6 1 C6 CONECT H3T 1 O3* 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 1HC6 2HC6 CONECT C7 3 C6 O8 C9 CONECT O8 1 C7 CONECT C9 4 C7 C10 N17 HC9 CONECT C10 4 C9 C11 1H10 2H10 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 1H21 2H21 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 1H32 2H32 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 H38 1 C38 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H20 1 C20 CONECT H28 1 N28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H17 1 N17 CONECT HC9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HO1 1 O1 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H32 1 C32 CONECT 2H32 1 C32 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 C14 C12 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 N50 O53 CONECT O53 1 C51 CONECT N50 3 C51 C21 HN50 CONECT C21 3 N50 N20 N22 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 C25 O26 CONECT O26 1 C24 CONECT C25 4 C24 C31 C27 C35 CONECT C35 4 C25 1H35 2H35 3H35 CONECT C31 4 C25 1H31 2H31 3H31 CONECT C27 4 C25 1H27 2H27 3H27 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 1H39 2H39 CONECT C40 4 C39 C43 1H40 2H40 CONECT C43 4 C40 O46 1H43 2H43 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 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT H6 1 C6 CONECT H1 1 C1 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT HO46 1 O46 END HET T12 56 HETNAM T12 1-(3-HYDROXYPROPYL)-2-[(3-NITROBENZOYL)AMINO]-1H- HETNAM 2 T12 BENZIMIDAZOL-5-YL PIVALATE FORMUL T12 C22 H24 N4 O6 RESIDUE T16 67 CONECT BR1 1 C1 CONECT BR2 1 C1 CONECT C1 4BR1 BR2 C2 H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 B N5 H4 CONECT B 3 C4 O1A O1B CONECT O1A 2 B AHO1 CONECT O1B 2 B BHO1 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 1H7A 2H7A CONECT C7B 4 C7A C7C 1H7B 2H7B CONECT C7C 4 C7B N8 1H7C 2H7C 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 1H11 2H11 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 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 3 C16 O17 H17 CONECT O17 1 C17 CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT AHO1 1 O1A CONECT BHO1 1 O1B CONECT HN5 1 N5 CONECT H7 1 C7 CONECT 1H7A 1 C7A CONECT 2H7A 1 C7A CONECT 1H7B 1 C7B CONECT 2H7B 1 C7B CONECT 1H7C 1 C7C CONECT 2H7C 1 C7C CONECT H10 1 C10 CONECT HN2 1 N12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 END HET T16 67 HETNAM T16 BOROLOG2 FORMUL T16 C23 H32 N3 O6 B1 BR2 RESIDUE T19 76 CONECT C1 4 C3 1H1 2H1 3H1 CONECT C2 4 C3 1H2 2H2 3H2 CONECT C3 4 C1 C2 C4 H3 CONECT C4 4 C3 N5 B H4 CONECT B 3 C4 O1B O1A 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 1H15 2H15 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 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 1H15 1 C15 CONECT 2H15 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- HETNAM 2 T19 DIPHENYLMETHYL)METHY-PRO-BOROVAL FORMUL T19 C32 H34 N3 O6 B1 RESIDUE T1A 29 CONECT AS 4 C1 C3 C5 C7 CONECT C1 4AS C2 1H1 2H1 CONECT C2 4 C1 1H2 2H2 3H2 CONECT C3 4AS C4 1H3 2H3 CONECT C4 4 C3 1H4 2H4 3H4 CONECT C5 4AS C6 1H5 2H5 CONECT C6 4 C5 1H6 2H6 3H6 CONECT C7 4AS C8 1H7 2H7 CONECT C8 4 C7 1H8 2H8 3H8 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 END HET T1A 29 HETNAM T1A TETRAETHYLARSONIUM ION FORMUL T1A C8 H20 AS1 1+ RESIDUE T1D 35 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 3 C N1 H1 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 1H8C 2H8C 3H8C 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 H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 3H8C 1 C8 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET T1D 35 HETNAM T1D 5-(4-METHOXYBIPHENYL-3-YL)-1,2,5-THIADIAZOLIDIN-3-ONE HETNAM 2 T1D 1,1-DIOXIDE FORMUL T1D C15 H13 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 1H17 2H17 CONECT C16 4 C17 C15 1H16 2H16 CONECT C15 4 C16 N5 1H15 2H15 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 1H10 2H10 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 1H14 2H14 CONECT O26 2 C14 H26 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H3 1 N3 CONECT H1 1 N1 CONECT 1H10 1 C10 CONECT 2H10 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 1H14 1 C14 CONECT 2H14 1 C14 CONECT H26 1 O26 CONECT H31 1 O31 CONECT H33 1 O33 END HET T1P 50 HETNAM T1P 3-{2,6,8-TRIOXO-9-[(2R,3S,4R)-2,3,4,5- HETNAM 2 T1P TETRAHYDROXYPENTYL]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7- HETNAM 3 T1P YL}PROPYL DIHYDROGEN PHOSPHATE FORMUL T1P C13 H21 N4 O11 P1 RESIDUE T23 42 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT N1 3 C6 C2 C1* CONECT C6 3 N1 H6 C5 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 H3 C4 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 1H5A 2H5A 3H5A CONECT C2* 4 H2* O2* C1* C3* CONECT O2* 2 C2* C2M CONECT C2M 4 O2* 1H2M 2H2M 3H2M CONECT C5* 4 O5* 1H5* 2H5* C4* CONECT C4* 4 C5* H4* O4* C3* CONECT O4* 2 C4* C1* CONECT C1* 4 N1 C2* O4* H1* CONECT C3* 4 C2* C4* H3* C3M CONECT C3M 4 C3* 1H3M 2H3M 3H3M CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT H6 1 C6 CONECT H3 1 N3 CONECT 1H5A 1 C5M CONECT 2H5A 1 C5M CONECT 3H5A 1 C5M CONECT H2* 1 C2* CONECT 1H2M 1 C2M CONECT 2H2M 1 C2M CONECT 3H2M 1 C2M CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H3* 1 C3* CONECT 1H3M 1 C3M CONECT 2H3M 1 C3M CONECT 3H3M 1 C3M END HET T23 42 HETNAM T23 2'-O-METHYL-3'-METHYL-3'-DEOXY-ARABINOFURANOSYL- HETNAM 2 T23 THYMINE-5'-PHOSPHATE FORMUL T23 C12 H19 N2 O8 P1 RESIDUE T29 68 CONECT N1A 2 C1 HN1 CONECT N1B 3 C1 1HN1 2HN1 CONECT C1 3 N1A N1B S2 CONECT S2 2 C1 C3 CONECT C3 4 S2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 B N7 H6 CONECT B 3 C6 O1A O1B CONECT O1A 2 B AHO1 CONECT O1B 2 B BHO1 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 1H9A 2H9A CONECT C9B 4 C9A C9C 1H9B 2H9B CONECT C9C 4 C9B N10 1H9C 2H9C 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 1H13 2H13 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 1H16 2H16 CONECT C17 4 C16 1H17 2H17 3H17 CONECT HN1 1 N1A CONECT 1HN1 1 N1B CONECT 2HN1 1 N1B CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H6 1 C6 CONECT AHO1 1 O1A CONECT BHO1 1 O1B CONECT HN7 1 N7 CONECT H9 1 C9 CONECT 1H9A 1 C9A CONECT 2H9A 1 C9A CONECT 1H9B 1 C9B CONECT 2H9B 1 C9B CONECT 1H9C 1 C9C CONECT 2H9C 1 C9C CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 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 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 END HET T29 68 HETNAM T29 TRI166 (BIFUNCTIONAL BORONATE INHIBITOR) FORMUL T29 C22 H34 N5 O5 B1 S1 RESIDUE T2M 25 CONECT C1 4 N2 1H1 2H1 3H1 CONECT N2 3 C1 N3 C11 CONECT N3 3 N2 HN3 C4 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 1H8 2H8 3H8 CONECT C9 4 C7 1H9 2H9 3H9 CONECT C10 4 C7 1H10 2H10 3H10 CONECT C11 2 N2 N12 CONECT N12 1 C11 CONECT HN3 1 N3 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 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 H33 P 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 1H17 2H17 CONECT C16 4 C17 1H16 2H16 C15 CONECT C15 4 C16 1H15 2H15 N5 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 H3 C2 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 1H10 2H10 C11 CONECT C11 4 C10 H11 O19 C12 CONECT O19 2 C11 H19 CONECT C12 4 C11 H12 O21 C13 CONECT O21 2 C12 H21 CONECT C13 4 C12 H13 O23 C14 CONECT O23 2 C13 H23 CONECT C14 4 C13 1H14 2H14 O26 CONECT O26 2 C14 H26 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H3 1 N3 CONECT H1 1 N1 CONECT 1H10 1 C10 CONECT 2H10 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 1H14 1 C14 CONECT 2H14 1 C14 CONECT H26 1 O26 CONECT H31 1 O31 CONECT H33 1 O33 END HET T2P 50 HETNAM T2P 3-{2,6,8-TRIOXO-9-[(2S,3R,4R)-2,3,4,5- HETNAM 2 T2P TETRAHYDROXYPENTYL]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7- HETNAM 3 T2P YL}PROPYL DIHYDROGEN PHOSPHATE FORMUL T2P C13 H21 N4 O11 P1 RESIDUE T2S 36 CONECT O3P 2 P 3HOP CONECT P 4 O3P S1P S2P O5* CONECT S1P 1 P CONECT S2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* C1* 1H2* 2H2* 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 1H5M 2H5M 3H5M CONECT C6 3 N1 C5 H6 CONECT 3HOP 1 O3P CONECT 2HOP 1 S2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H3 1 N3 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT H6 1 C6 CONECT H3T 1 O3* END HET T2S 36 HETNAM T2S THYMIDINE-5'-DITHIOPHOSPHORATE FORMUL T2S C10 H15 N2 O6 P1 S2 RESIDUE T2T 80 CONECT P 4 O5* O3P O1P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT C4 3 C5 O4 N3 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 N1 O2 CONECT N1 3 C2 C1* C6 CONECT C6 3 N1 C5 H6 CONECT C5 3 C4 C6 C5A CONECT O5* 2 P C5* CONECT C5* 4 O5* C4X 1H5* 2H5* CONECT C4X 4 C5* O4X C3X H4X CONECT O4X 2 C4X C1X CONECT C1X 4 O4X C2X N1B H1X CONECT N1B 3 C1X C6B C2B CONECT C6B 3 N1B C5B H6B CONECT C2B 3 N1B N3B O2B CONECT O2B 1 C2B CONECT N3B 3 C2B C4B H3B CONECT C4B 3 N3B C5B O4B CONECT O4B 1 C4B CONECT C5B 3 C6B C4B CAB CONECT CAB 4 C5B 1HAB 2HAB 3HAB CONECT C2X 4 C1X C3X 1H2X 2H2X CONECT C3X 4 C4X C2X CH2 H3X CONECT CH2 4 C3X CP 1HH2 2HH2 CONECT CP 4 CH2 H1P C2P CX CONECT C2P 4 CP 1H2P 2H2P 3H2P CONECT CX 3 CP OX N5X CONECT OX 1 CX CONECT N5X 3 CX C5X H5X CONECT C5X 4 N5X C4* 1H5X 2H5X 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 1H5A 2H5A 3H5A CONECT C2* 4 C1* O2* C3* H2* CONECT O2* 2 C2* CH3 CONECT CH3 4 O2* 1HH3 2HH3 3HH3 CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H3T CONECT O3P 2 P 3HOP CONECT H1P 1 CP CONECT 1H2P 1 C2P CONECT 2H2P 1 C2P CONECT 3H2P 1 C2P CONECT 1HH2 1 CH2 CONECT 2HH2 1 CH2 CONECT H3X 1 C3X CONECT 1H2X 1 C2X CONECT 2H2X 1 C2X CONECT H1X 1 C1X CONECT H4X 1 C4X CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT H6B 1 C6B CONECT 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT 3HAB 1 CAB CONECT H3B 1 N3B CONECT H5X 1 N5X CONECT 1H5X 1 C5X CONECT 2H5X 1 C5X CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT 1HH3 1 CH3 CONECT 2HH3 1 CH3 CONECT 3HH3 1 CH3 CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H6 1 C6 CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 3H5A 1 C5A CONECT HN3 1 N3 CONECT 2HOP 1 O2P END HET T2T 80 HETNAM T2T [(2S,3S,5R)-3-[(2S)-3-({[(2R,3S,4R,5R)-3-HYDROXY-4- HETNAM 2 T2T METHOXY-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN- HETNAM 3 T2T 1(2H)-YL)TETRAHYDROFURAN-2-YL]METHYL}AMINO)-2-METHYL- HETNAM 4 T2T 3-OXOPROPYL]-5-(5-METHYL-2,4-DIOXO-3,4- HETNAM 5 T2T DIHYDROPYRIMIDIN-1(2H)-YL)TETRAHYDROFURAN-2-YL]METHYL HETNAM 6 T2T 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 1C13 2C13 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 1HN1 2HN1 CONECT O1 2 C8 HO1 CONECT O2 2 C2 C7 CONECT O3 2 C17 HO3 CONECT O4 1 C17 CONECT HO3 1 O3 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HC15 1 C15 CONECT 1C13 1 C13 CONECT 2C13 1 C13 CONECT HC3 1 C3 CONECT HC11 1 C11 CONECT HC12 1 C12 CONECT HC10 1 C10 CONECT HC4 1 C4 CONECT HO1 1 O1 END HET T3 35 HETSYN T3 T3; THYROID HORMONE; LIOTHYRONINE HETNAM T3 3,5,3'TRIIODOTHYRONINE FORMUL T3 C15 H12 N1 O4 I3 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* 1H5* 2H5* 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 1H5* 1 C5* CONECT 2H5* 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 H5 1 C5 CONECT H1P 1 O1P CONECT HS 1 S 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* 1H5* 2H5* CONECT C4* 4 C5* C3* C* H4* CONECT C3* 4 C4* O3* C2* H3* CONECT O3* 2 C3* HA CONECT C2* 4 C3* C1* 1H2* 2H2* 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 1H5M 2H5M 3H5M CONECT C6 3 N1 C5 H6 CONECT C* 4 C4* C1* CM* H* CONECT CM* 4 C* 1HM* 2HM* 3HM* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H* 1 C* CONECT HA 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H6 1 C6 CONECT H3 1 N3 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT 1HM* 1 CM* CONECT 2HM* 1 CM* CONECT 3HM* 1 CM* CONECT H2P 1 O2P CONECT H3P 1 O3P 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 C4 I3 CONECT I3 1 C3 CONECT C4 3 C3 C5 O4 CONECT O4 2 C4 C1' CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 1H7 2H7 CONECT C8 4 C7 C9 N8 H8 CONECT N8 3 C8 1HN8 2HN8 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' C4' I3' CONECT I3' 1 C3' CONECT C4' 3 C3' C5' O4' CONECT O4' 2 C4' 4HO' 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT 1HN8 1 N8 CONECT 2HN8 1 N8 CONECT HO1 1 O10 CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT 4HO' 1 O4' END HET T33 35 HETNAM T33 3,3'-DEIODO-THYROXINE FORMUL T33 C15 H13 N1 O4 I2 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* 1H5* 2H5* 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* 1H2* 2H2* 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 1H5M 2H5M 3H5M CONECT C6 3 N1 C5 H6 CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H1* 1 C1* CONECT HA 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H6 1 C6 CONECT H4 1 C4 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M 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* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* N3* H3* CONECT N3* 3 C3* 1HN3 2HN3 CONECT C2* 4 C3* C1* 1H2* 2H2* 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 1H5A 2H5A 3H5A CONECT C6 3 N1 C5 H6 CONECT 1HN3 1 N3* CONECT 2HN3 1 N3* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H1* 1 C1* CONECT H6 1 C6 CONECT H3 1 N3 CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 3H5A 1 C5A CONECT H3P 1 O3P CONECT H2P 1 O2P END HET T37 37 HETNAM T37 3'-AMINO-2'DEOXYTHYMIDINE 5'-MONOPHOSPHATE FORMUL T37 C10 H16 N4 O6 P1 RESIDUE T38 47 CONECT P 4 O1P O3P O2P 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* 1H5* 2H5* 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 1H5M 2H5M 3H5M CONECT C6 3 N1 C5 H6 CONECT CA* 4 O2* OC* 1HA* 2HA* CONECT CB* 4 OC* CD* 1HB* 2HB* CONECT OC* 2 CA* CB* CONECT CD* 4 CB* 1HD* 2HD* 3HD* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H1* 1 C1* CONECT HA 1 O3* CONECT H2* 1 C2* CONECT 1HA* 1 CA* CONECT 2HA* 1 CA* CONECT H6 1 C6 CONECT H3 1 N3 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT 1HB* 1 CB* CONECT 2HB* 1 CB* CONECT 1HD* 1 CD* CONECT 2HD* 1 CD* CONECT 3HD* 1 CD* CONECT H2P 1 O2P CONECT H3P 1 O3P 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* 1H5* 2H5* 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 1H5M 2H5M 3H5M CONECT C6 3 N1 C5 H6 CONECT CA* 4 O2* CB* 1HA* 2HA* CONECT CD* 4 OC* 1HD* 2HD* 3HD* CONECT CB* 4 CA* OC* 1HB* 2HB* CONECT OC* 2 CD* CB* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H1* 1 C1* CONECT HA 1 O3* CONECT H2* 1 C2* CONECT 1HA* 1 CA* CONECT 2HA* 1 CA* CONECT H6 1 C6 CONECT H3 1 N3 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT 1HD* 1 CD* CONECT 2HD* 1 CD* CONECT 3HD* 1 CD* CONECT 1HB* 1 CB* CONECT 2HB* 1 CB* CONECT H2P 1 O2P CONECT H3P 1 O3P 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 C1 O1 O2 O3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 2 S1 HO3 CONECT C1 4 S1 C2 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 N1 1H3 2H3 CONECT N1 3 C3 C4 HN1 CONECT C4 4 N1 C5 C6 C7 CONECT C5 4 C4 O5 1H5 2H5 CONECT O5 2 C5 HO5 CONECT C6 4 C4 1H6 2H6 O6 CONECT O6 2 C6 HO6 CONECT C7 4 C4 1H7 2H7 O7 CONECT O7 2 C7 HO7 CONECT HO5 1 O5 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT HN1 1 N1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT HO3 1 O3 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO6 1 O6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT HO7 1 O7 END HET T3A 32 HETNAM T3A N-(TRIS(HYDROXYMETHYL)METHYL)-3-AMINOPROPANESULFONIC HETNAM 2 T3A ACID FORMUL T3A C7 H17 N1 O6 S1 RESIDUE T3P 36 CONECT P 4 O1P O2P O3P O3* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 H5* C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* O4* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 P C3* CONECT C2* 4 C3* C1* 1H2* 2H2* 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 C5M CONECT C5M 4 C5 1H5 2H5 3H5 CONECT C6 3 N1 C5 H6 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H5* 1 O5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H3 1 N3 CONECT 1H5 1 C5M CONECT 2H5 1 C5M CONECT 3H5 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 C1* C2 C6 CONECT C2 3 N1 O2 N3 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 1H5M 2H5M 3H5M CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1* 4 N1 O4* C2* H1* CONECT C2* 4 C1* C3* O2* 1H2* CONECT O2* 2 C2* C6* CONECT C3* 4 C2* C4* O3* H3* CONECT C4* 4 C3* C5* O4* H4* CONECT O3* 2 C3* HA CONECT O4* 2 C1* C4* CONECT C5* 4 C4* O5* 1H5* 2H5* CONECT O5* 2 C5* P CONECT C6* 4 O2* 1H1 2H1 3H1 CONECT P 4 O5* O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT H1* 1 C1* CONECT H3 1 N3 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT H6 1 C6 CONECT 1H1 1 C6* CONECT 2H1 1 C6* CONECT 3H1 1 C6* CONECT HA 1 O3* CONECT H2P 1 O2P CONECT H3P 1 O3P END HET T41 40 HETNAM T41 1-(2-O-METHYL-BETA-D-ARABINOFURANOSYL)THYMIDINE 5'- HETNAM 2 T41 MONOPHOSPHATE FORMUL T41 C11 H17 N2 O9 P1 RESIDUE T42 81 CONECT C1 4 O2 1H1 2H1 3H1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 N6 B 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 C8 O7 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 C11 O10 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 1H42 2H42 CONECT C43 4 C42 O44 1H43 2H43 CONECT O44 2 C43 C45 CONECT C45 4 O44 C46 1H45 2H45 CONECT C46 4 N41 C45 1H46 2H46 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 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 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H46 1 C46 CONECT 2H46 1 C46 END HET T42 81 HETNAM T42 MORPHOLINO-DIPHENYLALANINE-METHOXYPROPYLBORONIC ACID FORMUL T42 C30 H39 N4 O7 B1 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 1H7 2H7 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 1HN8 2HN8 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H6' 1 C6' CONECT 1HN8 1 N8 CONECT 2HN8 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 N1 O4 I4 RESIDUE T48 39 CONECT O3P 2 H3P 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* 1H5* 2H5* CONECT C4* 4 C5* C3* C H4* CONECT C3* 4 C4* O3* C2* H3* CONECT O3* 2 C3* HA CONECT C2* 4 C3* C1* 1H2* 2H2* 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 1H5M 2H5M 3H5M CONECT C 4 C4* C1* O H CONECT C6 3 N1 C5 H6 CONECT O 2 C HB CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H 1 C CONECT HA 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H6 1 C6 CONECT H3 1 N3 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT HB 1 O CONECT H2P 1 O2P CONECT H3P 1 O3P END HET T48 39 HETNAM T48 6'-ALPHA-HYDROXY CARBOCYCLIC THYMIDINE 5'-MONOPHOSPHATE FORMUL T48 C11 H17 N2 O8 P1 RESIDUE T49 36 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* 1H5* 2H5* CONECT C4* 4 C5* C3* S H4* CONECT C3* 4 C4* O3* C2* H3* CONECT O3* 2 C3* HA CONECT C2* 4 C3* C1* 1H2* 2H2* CONECT C1* 4 C2* N1 S 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 1H5M 2H5M 3H5M CONECT C6 3 N1 C5 H6 CONECT S 2 C4* C1* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT HA 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H6 1 C6 CONECT H3 1 N3 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT H2P 1 O2P CONECT H1P 1 O1P END HET T49 36 HETNAM T49 S4'-2'DEOXYTHYMIDINE 5'-MONOPHOSPHATE FORMUL T49 C10 H15 N2 O7 P1 S1 RESIDUE T4A 30 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 1H2 CONECT C3 3 C2 C4 I3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 I5 CONECT C6 3 C1 C5 1H6 CONECT C7 4 C1 C8 1H7 2H7 CONECT C8 3 C7 O8 O9 CONECT C1' 3 C6' C2' O4 CONECT C6' 3 C1' C5' 1H6' CONECT C5' 3 C6' C4' I5' CONECT C4' 3 C5' C3' O4' CONECT C3' 3 C4' C2' I3' CONECT C2' 3 C1' C3' 1H2' CONECT I3 1 C3 CONECT I5 1 C5 CONECT I5' 1 C5' CONECT I3' 1 C3' CONECT O8 1 C8 CONECT O9 2 C8 1HO9 CONECT O4 2 C4 C1' CONECT O4' 2 C4' OH4' CONECT OH4' 1 O4' CONECT 1H2' 1 C2' CONECT 1H6' 1 C6' CONECT 1H2 1 C2 CONECT 1H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1HO9 1 O9 END HET T4A 30 HETNAM T4A 3,3',5,5'-TETRAIODOTHYROACETIC ACID FORMUL T4A C14 H8 O4 I4 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 1H17 2H17 CONECT C16 4 C17 C15 1H16 2H16 CONECT C15 4 C16 N5 1H15 2H15 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 1H10 2H10 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 1H14 2H14 CONECT O26 2 C14 H26 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H3 1 N3 CONECT H1 1 N1 CONECT 1H10 1 C10 CONECT 2H10 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 1H14 1 C14 CONECT 2H14 1 C14 CONECT H26 1 O26 CONECT H31 1 O31 CONECT H33 1 O33 END HET T4P 50 HETNAM T4P 3-{2,6,8-TRIOXO-9-[(2R,3R,4R)-2,3,4,5- HETNAM 2 T4P TETRAHYDROXYPENTYL]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7- HETNAM 3 T4P YL}PROPYL DIHYDROGEN PHOSPHATE FORMUL T4P C13 H21 N4 O11 P1 RESIDUE T4S 36 CONECT O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* 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 C5 SE CONECT SE 2 C4 HSE CONECT C5 3 C6 C4 C5A CONECT C5A 4 C5 1H5A 2H5A 3H5A CONECT C2* 4 C3* C1* 1H2* 2H2* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* O4* 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 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT H6 1 C6 CONECT HSE 1SE CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 3H5A 1 C5A CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H3* 1 C3* CONECT H3T 1 O3* END HET T4S 36 HETNAM T4S 1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO- HETNAM 2 T4S PENTOFURANOSYL)-4-HYDROSELENO-5-METHYLPYRIMIDIN-2(1H)- HETNAM 3 T4S 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 C4A C5 C9 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 C22 C18 CONECT C18 3 C17 C19 F1 CONECT C4A 4 C4 1H4A 2H4A 3H4A 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 1H10 2H10 CONECT C11 3 C10 C16 C12 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 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 3H4A 1 C4A CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 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 N2 F4 RESIDUE T5A 85 CONECT BN1 3BC6 BC2 BC1* CONECT BC6 3BN1 BC5 HB6 CONECT BC2 3BN1 BO2 BN3 CONECT BO2 1BC2 CONECT BN3 3BC2 BC4 HN3 CONECT BC4 3BN3 BO4 BC5 CONECT BO4 1BC4 CONECT BC5 3BC6 BC4 BC7 CONECT BC7 4BC5 1HB7 2HB7 3HB7 CONECT BC5* 4BC4* BO5* 1HB5 2HB5 CONECT BC4* 4BC5* BO4* BC3* HB4 CONECT BO4* 2BC4* BC1* CONECT BC1* 4BN1 BO4* BC2* HB1 CONECT BC2* 4BC1* BC3* 1HB2 2HB2 CONECT BC3* 4BC4* BC2* BO3* HB3 CONECT BO3* 2BC3* 3HB* CONECT PA 4 O1A O2A BO5* O3A CONECT O1A 2 PA AHO1 CONECT O2A 1 PA CONECT BO5* 2BC5* PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB BHO2 CONECT O3B 2 PB PC CONECT PC 4 O3B O1C O2C O3C CONECT O1C 1 PC CONECT O2C 2 PC CHO2 CONECT O3C 2 PC PD CONECT PD 4 O3C O1D O2D O3D CONECT O1D 2 PD DHO1 CONECT O2D 1 PD CONECT O3D 2 PD PE CONECT PE 4 O3D O1E O2E AO5* CONECT O1E 2 PE EHO1 CONECT O2E 1 PE CONECT AO5* 2 PE AC5* CONECT AC5* 4AO5* AC4* 1HA5 2HA5 CONECT AC4* 4AC5* AO4* AC3* HA4 CONECT AO4* 2AC4* AC1* CONECT AC1* 4AO4* AC2* AN9 HA1 CONECT AC2* 4AC1* AO2* AC3* HC2 CONECT AO2* 2AC2* HO2 CONECT AC3* 4AC4* AC2* AO3* HC3 CONECT AO3* 2AC3* HA3 CONECT AN9 3AC1* AC4 AC8 CONECT AC4 3AN9 AN3 AC5 CONECT AN3 2AC4 AC2 CONECT AC2 3AN3 AN1 HA2 CONECT AN1 2AC2 AC6 CONECT AC6 3AN1 AN6 AC5 CONECT AN6 3AC6 1HA6 2HA6 CONECT AC5 3AC4 AC6 AN7 CONECT AN7 2AC5 AC8 CONECT AC8 3AN9 AN7 HA8 CONECT HB6 1BC6 CONECT HN3 1BN3 CONECT 1HB7 1BC7 CONECT 2HB7 1BC7 CONECT 3HB7 1BC7 CONECT 1HB5 1BC5* CONECT 2HB5 1BC5* CONECT HB4 1BC4* CONECT HB1 1BC1* CONECT 1HB2 1BC2* CONECT 2HB2 1BC2* CONECT HB3 1BC3* CONECT 3HB* 1BO3* CONECT AHO1 1 O1A CONECT BHO2 1 O2B CONECT CHO2 1 O2C CONECT DHO1 1 O1D CONECT EHO1 1 O1E CONECT 1HA5 1AC5* CONECT 2HA5 1AC5* CONECT HA4 1AC4* CONECT HA1 1AC1* CONECT HC2 1AC2* CONECT HO2 1AO2* CONECT HC3 1AC3* CONECT HA3 1AO3* CONECT HA2 1AC2 CONECT 1HA6 1AN6 CONECT 2HA6 1AN6 CONECT HA8 1AC8 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 1H17 2H17 CONECT C16 4 C17 C15 1H16 2H16 CONECT C15 4 C16 N5 1H15 2H15 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 1H10 2H10 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 1H14 2H14 CONECT O26 2 C14 H26 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H3 1 N3 CONECT H1 1 N1 CONECT 1H10 1 C10 CONECT 2H10 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 1H14 1 C14 CONECT 2H14 1 C14 CONECT H26 1 O26 CONECT H31 1 O31 CONECT H33 1 O33 END HET T5P 50 HETNAM T5P 3-{2,6,8-TRIOXO-9-[(2S,3S,4R)-2,3,4,5- HETNAM 2 T5P TETRAHYDROXYPENTYL]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7- HETNAM 3 T5P YL}PROPYL DIHYDROGEN PHOSPHATE FORMUL T5P C13 H21 N4 O11 P1 RESIDUE T66 50 CONECT C8' 4 C7' N1 1H8' 2H8' CONECT C7' 3 C8' N4' O7' CONECT O7' 1 C7' CONECT C5' 4 N4' C' 1H5' CB 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' 1H3' 2H3' CONECT C2' 4 C3' N1' 1H2' 2H2' CONECT N1' 3 C2' 1H1' 2H1' CONECT N1 3 C8' C2 C6 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 1HM5 2HM5 3HM5 CONECT CB 4 C5' CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG CE 1HD 2HD CONECT CE 4 CD NZ 1HE 2HE CONECT NZ 3 CE 1HZ 2HZ CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 1HZ 1 NZ CONECT 2HZ 1 NZ CONECT 1H1' 1 N1' CONECT 2H1' 1 N1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT HXT 1 OXT CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H5' 1 C5' CONECT 1H8' 1 C8' CONECT 2H8' 1 C8' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT 1HM5 1 C5M CONECT 2HM5 1 C5M CONECT 3HM5 1 C5M END HET T66 50 HETNAM T66 2-AMINOETHYLLYSINE-CARBONYLMETHYLENE-THYMINE FORMUL T66 C15 H25 N5 O5 RESIDUE T6A 54 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 2HO* 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 O13A O13B CONECT O13A 1 C13 CONECT O13B 2 C13 H13 CONECT C14 4 C12 C15 O14 H14 CONECT O14 2 C14 HO4 CONECT C15 4 C14 1H15 2H15 3H15 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN1 1 N11 CONECT H12 1 C12 CONECT H13 1O13B CONECT H14 1 C14 CONECT HO4 1 O14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 END HET T6A 54 HETSYN T6A N-(NEBULARIN-6-YLCARBAMOYL)-L-THREONINE-5'- HETSYN 2 T6A MONOPHOSPHATE HETNAM T6A N-[N-(9-B-D-RIBOFURANOSYLPURIN-6-YL)CARBAMOYL] HETNAM 2 T6A THREONINE-5'-MONOPHOSPHATE FORMUL T6A C15 H21 N6 O11 P1 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 1HC6 2HC6 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 1H6P 2H6P 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 7HOP CONECT O8P 2 P 8HOP CONECT O9P 1 P CONECT HO6 1 O6 CONECT 1HC6 1 C6 CONECT 2HC6 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 HC1P 1 C1P CONECT HC2P 1 C2P CONECT HO2P 1 O2P CONECT HC3P 1 C3P CONECT HO3P 1 O3P CONECT HC4P 1 C4P CONECT HO4P 1 O4P CONECT HC5P 1 C5P CONECT 1H6P 1 C6P CONECT 2H6P 1 C6P CONECT 7HOP 1 O7P CONECT 8HOP 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 1H7 2H7 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 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 N21 1H20 2H20 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 1H34 2H34 CONECT C35 4 C34 N38 1H35 2H35 CONECT N38 3 C35 C41 H38 CONECT C41 3 N38 O42 C43 CONECT O42 1 C41 CONECT C43 4 O12 C41 1H43 2H43 CONECT O44 1 C29 CONECT C45 4 C30 C47 C51 H45 CONECT C47 4 C45 C48 1H47 2H47 CONECT C48 4 C47 C49 1H48 2H48 CONECT C49 4 C48 C50 1H49 2H49 CONECT C50 4 C49 C51 1H50 2H50 CONECT C51 4 C45 C50 1H51 2H51 CONECT CL68 1 C5 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 N8 CONECT H10 1 C10 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H30 1 C30 CONECT H45 1 C45 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT H31 1 N31 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT H38 1 N38 CONECT 1H43 1 C43 CONECT 2H43 1 C43 END HET T76 68 HETNAM T76 (6R,21AS)-17-CHLORO-6-CYCLOHEXYL-2,3,6,7,10,11,19,20- HETNAM 2 T76 OCTAHYDRO-1H,5H-PYRROLO[1,2-K][1,4,8,11,14] HETNAM 3 T76 BENZOXATETRAAZA-CYCLOHEPTADECINE-5,8,12,21(9H,13H, HETNAM 4 T76 21AH)-TETRONE FORMUL T76 C25 H33 N4 O5 CL1 RESIDUE T80 94 CONECT C1 4 O2 1H1 2H1 3H1 CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 1H3 2H3 CONECT C4 4 C3 O5 1H4 2H4 CONECT O5 2 C4 C6 CONECT C6 4 O5 C7 1H6 2H6 CONECT C7 4 C6 O8 1H7 2H7 CONECT O8 2 C7 C9 CONECT C9 4 O8 C10 1H9 2H9 CONECT C10 4 C9 O11 1H10 2H10 CONECT O11 2 C10 C12 CONECT C12 4 O11 C13 1H12 2H12 CONECT C13 4 C12 O14 1H13 2H13 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 1H15 2H15 CONECT C16 4 C15 O17 1H16 2H16 CONECT O17 2 C16 C18 CONECT C18 3 O17 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 4 C29 C31 1H30 2H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C33 C35 1H34 2H34 CONECT C35 4 C34 C36 1H35 2H35 CONECT C36 4 C35 1H36 2H36 3H36 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 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 1HN2 2HN2 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 CH10 CONECT C11 3 C10 C12 CH11 CONECT C12 3 C11 C13 C16 CONECT C13 3 C7A C12 CH13 CONECT C14 4 N9 1H14 2H14 3H14 CONECT C9 4 C15 C16 1HC9 2HC9 CONECT C15 4 C9 C16 1H15 2H15 CONECT C16 5 C12 C9 C15 C17 CH16 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 CH19 CONECT C20 3 C19 C21 CH20 CONECT C21 3 C20 C22 CH21 CONECT C22 2 N5 C21 CONECT OH 2 N4 C23 CONECT C23 4 OH C24 1H23 2H23 CONECT C24 3 C23 O2 O3 CONECT O2 1 C24 CONECT O3 2 C24 C26 CONECT C25 4 C26 1H25 2H25 3H25 CONECT C26 4 O3 C25 1H26 2H26 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN1 1 N1 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC7 1 C7 CONECT HC6 1 C6 CONECT HN 1 N CONECT H1C 1 C CONECT H2C 1 C CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT CH10 1 C10 CONECT CH11 1 C11 CONECT CH16 1 C16 CONECT CH13 1 C13 CONECT CH21 1 C21 CONECT CH20 1 C20 CONECT CH19 1 C19 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 END HET T87 70 HETNAM T87 [(1-{2[(4-CARBAMIMIDOYL-PHENYLAMINO)-METHYL]-1-METHYL- HETNAM 2 T87 1H-BENZOIMIDAZOL-5-YL}-CYCLOPROPYL)-PYRIDIN-2-YL- HETNAM 3 T87 METHYLENEAMINOOXY]-ACETIC ACID ETHYL ESTER FORMUL T87 C29 H31 N7 O3 RESIDUE T98 36 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 O1 C16 C3 CONECT C3 3 C2 C8 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C10 C6 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 1H14 2H14 3H14 CONECT C15 2 C13 N3 CONECT N3 1 C15 CONECT C16 4 C2 1H16 2H16 3H16 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN1 1 N1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT H4 1 C4 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 1H01 CONECT C01 4 O01 C02 C43 C45 CONECT C02 4 C01 O02 C10 1H02 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 1H05 CONECT C06 3 C05 C07 1H06 CONECT C07 3 C06 C08 1HC7 CONECT C08 3 C07 C09 1H08 CONECT C09 3 C04 C08 1H09 CONECT C10 4 C02 C11 C18 1H10 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 1H13 2H13 3H13 CONECT C14 4 C11 O06 1H14 2H14 CONECT O06 2 C14 C15 CONECT C15 4 C11 O06 C16 1H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 O07 C18 1H17 CONECT O07 2 C17 1H07 CONECT C18 4 C10 C17 C19 C20 CONECT C19 4 C18 1H19 2H19 3H19 CONECT C20 3 C18 O08 C21 CONECT O08 1 C20 CONECT C21 4 C20 O09 C24 1H21 CONECT O09 2 C21 C22 CONECT C22 3 O09 O10 C23 CONECT O10 1 C22 CONECT C23 4 C22 1H23 2H23 3H23 CONECT C24 3 C21 C25 C45 CONECT C25 3 C24 C26 C44 CONECT C26 4 C25 O11 C43 1H26 CONECT O11 2 C26 C27 CONECT C27 3 O11 O12 C28 CONECT O12 1 C27 CONECT C28 4 C27 O13 C29 1H28 CONECT O13 2 C28 1HO1 CONECT C29 4 C28 N01 C37 1H29 CONECT N01 3 C29 C30 1HN0 CONECT C30 3 N01 O14 C31 CONECT O14 1 C30 CONECT C31 3 C30 C32 C36 CONECT C32 3 C31 C33 1H32 CONECT C33 3 C32 C34 1H33 CONECT C34 3 C33 C35 1H34 CONECT C35 3 C34 C36 1H35 CONECT C36 3 C31 C35 1H36 CONECT C37 3 C29 C38 C42 CONECT C38 3 C37 C39 1H38 CONECT C39 3 C38 C40 1H39 CONECT C40 3 C39 C41 1H40 CONECT C41 3 C40 C42 1H41 CONECT C42 3 C37 C41 1H42 CONECT C43 4 C01 C26 1H43 2H43 CONECT C44 4 C25 1H44 2H44 3H44 CONECT C45 4 C01 C24 C46 C47 CONECT C46 4 C45 1H46 2H46 3H46 CONECT C47 4 C45 1H47 2H47 3H47 CONECT 1H34 1 C34 CONECT 1H35 1 C35 CONECT 1H36 1 C36 CONECT 1H32 1 C32 CONECT 1H33 1 C33 CONECT 1HN0 1 N01 CONECT 1H38 1 C38 CONECT 1H39 1 C39 CONECT 1H40 1 C40 CONECT 1H41 1 C41 CONECT 1H42 1 C42 CONECT 1H29 1 C29 CONECT 1H28 1 C28 CONECT 1HO1 1 O13 CONECT 1H26 1 C26 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT 1H21 1 C21 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H07 1 O07 CONECT 1H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H10 1 C10 CONECT 1H02 1 C02 CONECT 1H09 1 C09 CONECT 1H08 1 C08 CONECT 1HC7 1 C07 CONECT 1H06 1 C06 CONECT 1H05 1 C05 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 3H46 1 C46 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 3H47 1 C47 CONECT 1H01 1 O01 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 1H 2H CONECT O 2 C HO CONECT CA 4 COH N CG HA CONECT N 3 CA 1HN 2HN 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 1H 1 C CONECT 2H 1 C CONECT HO 1 O CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 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 TA4 31 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C CB NT1 HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD2 CD1 HG CONECT CD2 4 CG 1HD2 2HD2 3HD2 CONECT CD1 4 CG 1HD1 2HD1 3HD1 CONECT NT1 3 CA CT5 NT2 CONECT CT5 3 NT1 CT4 HT5 CONECT CT4 3 CT5 CT6 NT3 CONECT NT3 2 CT4 NT2 CONECT NT2 2 NT1 NT3 CONECT CT6 4 CT4 N 1HT6 2HT6 CONECT N 3 CT6 H HN2 CONECT OXT 2 C HXT CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 1 CD2 CONECT HG 1 CG CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HA 1 CA CONECT HT5 1 CT5 CONECT 1HT6 1 CT6 CONECT 2HT6 1 CT6 CONECT H 1 N CONECT HN2 1 N CONECT HXT 1 OXT END HET TA4 31 HETNAM TA4 (S)-2-[4-(AMINOMETHYL)-1H-1,2,3-TRIAZOL-1-YL]-4- HETNAM 2 TA4 METHYLPENTANOIC ACID FORMUL TA4 C9 H16 N4 O2 RESIDUE TA6 29 CONECT O1 2 C1 H1 CONECT C1 4 O1 C2 1H1C 2H1C 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 1H6C 2H6C 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 1H1C 1 C1 CONECT 2H1C 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 1H6C 1 C6 CONECT 2H6C 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 1HC1 2HC1 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 1H12 2H12 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 H17 1 C17 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN2 1 N2 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT HO5 1 O5 CONECT HO6 1 O6 CONECT H13 1 C13 CONECT H14 1 C14 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HN1 1 N1 END HET TAA 58 HETNAM TAA [4-(2,2,2-TRIFLUORO-ACETYLAMINO)-BENZYL]-PHOSPHONIC HETNAM 2 TAA ACID MONO-[2-(2,2-DICHLORO-1-HYDROXY-ETHYLAMINO)-3- HETNAM 3 TAA HYDROXY-1-(4-NITRO-PHENYL)-PROPYL] ESTER FORMUL TAA C20 H21 N3 O8 CL2 F3 P1 RESIDUE TAB 59 CONECT C1' 3 C2' C6' N8' CONECT C2' 3 C1' C3' CL8 CONECT C3' 3 C2' C4' 1H3' CONECT C4' 3 C3' C5' 1H4' CONECT C5' 3 C4' C6' C9' CONECT C6' 3 C1' C5' 1H6' 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 1H11 2H11 CONECT N17 2 C10 C14 CONECT C14 3 N17 N22 N15 CONECT N22 3 C14 1HN2 2HN2 CONECT N15 2 C14 C15 CONECT C15 3 C9' N15 N20 CONECT N20 3 C15 1HN1 2HN1 CONECT N18 3 C19 C21 N65 CONECT C19 4 N18 C27 1H19 2H19 CONECT C20 4 C11 1H20 2H20 3H20 CONECT C21 4 N18 C22 1H21 2H21 CONECT C22 4 C21 O23 1H22 2H22 CONECT O23 2 C22 C24 CONECT C24 3 O23 C25 O26 CONECT C25 4 C24 1H25 2H25 3H25 CONECT O26 1 C24 CONECT C27 3 C19 C28 C29 CONECT C28 3 C27 C32 1H28 CONECT C29 3 C27 C30 1H29 CONECT C30 3 C29 C31 1H30 CONECT C31 3 C30 C32 1H31 CONECT C32 3 C28 C31 1H32 CONECT N65 2 N8' N18 CONECT 1H31 1 C31 CONECT 1H30 1 C30 CONECT 1H29 1 C29 CONECT 1H32 1 C32 CONECT 1H28 1 C28 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H3' 1 C3' CONECT 1H4' 1 C4' CONECT 1H6' 1 C6' CONECT 1HN1 1 N20 CONECT 2HN1 1 N20 CONECT 1HN2 1 N22 CONECT 2HN2 1 N22 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 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 N7 O2 CL1 RESIDUE TAC 56 CONECT C1 3 C2 C1C O1 CONECT O1 1 C1 CONECT C2 3 C1 C3 C21 CONECT C21 3 C2 O21 N21 CONECT O21 1 C21 CONECT N21 3 C21 1HN2 2HN2 CONECT C3 3 C2 C4 O3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C41 N4 H4 CONECT N4 3 C4 C42 C43 CONECT C42 4 N4 1H42 2H42 3H42 CONECT C43 4 N4 1H43 2H43 3H43 CONECT C41 4 C4 C5 C1C H41 CONECT C5 4 C41 C51 1H5 2H5 CONECT C51 4 C5 C6 C1B H51 CONECT C6 4 C51 C61 C62 O6 CONECT C62 4 C6 1H62 2H62 3H62 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 C1A O10 CONECT O10 2 C10 HO1 CONECT C1A 3 C61 C10 C11 CONECT C11 3 C1A C1B O11 CONECT O11 1 C11 CONECT C1B 3 C51 C11 C12 CONECT C12 3 C1B C1C O12 CONECT O12 2 C12 HO2 CONECT C1C 4 C1 C41 C12 O1C CONECT O1C 2 C1C HOC CONECT 1HN2 1 N21 CONECT 2HN2 1 N21 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 3H43 1 C43 CONECT H41 1 C41 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H51 1 C51 CONECT 1H62 1 C62 CONECT 2H62 1 C62 CONECT 3H62 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 AP 4AO1 AO2 AO5* C3 CONECT AO1 1AP CONECT AO2 2AP 2HOA CONECT AO5* 2AP AC5* CONECT AC5* 4AO5* AC4* AH51 AH52 CONECT AC4* 4AC5* AO4* AC3* AH4* CONECT AO4* 2AC4* AC1* CONECT AC3* 4AC4* AO3* AC2* AH3* CONECT AO3* 2AC3* AHO3 CONECT AC2* 4AC3* AO2* AC1* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC1* 4AO4* AC2* AN9 AH1* CONECT AN9 3AC1* AC8 AC4 CONECT AC8 3AN9 AN7 AH8 CONECT AN7 2AC8 AC5 CONECT AC5 3AN7 AC6 AC4 CONECT AC6 3AC5 AN6 AN1 CONECT AN6 3AC6 AH61 AH62 CONECT AN1 2AC6 AC2 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN9 AC5 AN3 CONECT C3 4AP NP 1H3 2H3 CONECT NP 4 C3 NO1 NO2 NO5* CONECT NO1 1NP CONECT NO2 2NP 2HON CONECT NO5* 2NP NC5* CONECT NC5* 4NO5* NC4* NH51 NH52 CONECT NC4* 4NC5* NO4* NC3* NH4* CONECT NO4* 2NC4* NC1* CONECT NC3* 4NC4* NO3* NC2* NH3* CONECT NO3* 2NC3* NHO3 CONECT NC2* 4NC3* NO2* NC1* NH2* CONECT NO2* 2NC2* NHO2 CONECT NC1* 4NO4* NC2* NC2 NH1* CONECT NC2 3NC1* NS1 NN3 CONECT NN3 2NC2 NC4 CONECT NC4 3NN3 NC5 NC6 CONECT NC5 3NC4 NS1 NH5 CONECT NS1 2NC2 NC5 CONECT NC6 3NC4 NO6 NN6 CONECT NO6 1NC6 CONECT NN6 3NC6 NH61 NH62 CONECT 2HOA 1AO2 CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT AH4* 1AC4* CONECT AH3* 1AC3* CONECT AHO3 1AO3* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH1* 1AC1* CONECT AH8 1AC8 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH2 1AC2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 2HON 1NO2 CONECT NH51 1NC5* CONECT NH52 1NC5* CONECT NH4* 1NC4* CONECT NH3* 1NC3* CONECT NHO3 1NO3* CONECT NH2* 1NC2* CONECT NHO2 1NO2* CONECT NH1* 1NC1* CONECT NH5 1NC5 CONECT NH61 1NN6 CONECT NH62 1NN6 END HET TAD 70 HETNAM TAD BETA-METHYLENE-THIAZOLE-4-CARBOXYAMIDE-ADENINE HETNAM 2 TAD DINUCLEOTIDE FORMUL TAD C20 H27 N7 O13 P2 S1 RESIDUE TAF 36 CONECT P 4 O1P O2P O3P O5* CONECT O1P 2 P 1HOP CONECT O2P 2 P 2HOP CONECT O3P 1 P CONECT O5* 2 P C5* CONECT N1 3 C6 C2 C1* CONECT C6 3 N1 H6 C5 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 H3 C4 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 1H5M 2H5M 3H5M CONECT F2* 1 C2* CONECT C2* 4 F2* C1* C3* H2* CONECT C5* 4 O5* 1H5* 2H5* C4* CONECT C4* 4 C5* H4* O4* C3* CONECT O4* 2 C4* C1* CONECT C1* 4 N1 C2* O4* H1* CONECT C3* 4 C2* C4* H3* O3* CONECT O3* 2 C3* 3HO* CONECT H6 1 C6 CONECT H3 1 N3 CONECT 1HOP 1 O1P CONECT 2HOP 1 O2P CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT H2* 1 C2* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H3* 1 C3* CONECT 3HO* 1 O3* END HET TAF 36 HETNAM TAF 2'-DEOXY-2'-FLUORO-ARABINO-FURANOSYL THYMINE-5'- HETNAM 2 TAF PHOSPHATE FORMUL TAF C10 H14 N2 O8 F1 P1 RESIDUE TAL 36 CONECT O5' 2 H5' C5' CONECT C5' 4 O5' H1 C6' C4' CONECT C6' 4 C5' 1H6' 2H6' 3H6' CONECT C4' 4 C5' H4' O4' C3' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' H1' N9 C2' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 H8 N7 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 H2 N1 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 C7 CONECT C7 4 C6 1H7 2H7 3H7 CONECT C2' 4 C1' H2' O2' C3' CONECT O2' 2 C2' H3 CONECT C3' 4 C4' C2' H3' O3' CONECT O3' 2 C3' H4 CONECT H5' 1 O5' CONECT H1 1 C5' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 3H6' 1 C6' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 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 1H1 2H1 CONECT C2 4 C C5 1H2 2H2 CONECT C3 4 C C6 1H3 2H3 CONECT C4 4 C1 O4 1H4 2H4 CONECT C5 4 C2 O5 1H5 2H5 CONECT C6 4 C3 O6 1H6 2H6 CONECT N 3 C 1HN 2HN CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1HN 1 N CONECT 2HN 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 41H53 2H53 3H53 O50 CONECT O50 2 C53 C48 CONECT C48 4 O50 H48 C42 C51 CONECT C42 4 C48 1H42 2H42 C36 CONECT C36 4 C42 H36 O43 O30 CONECT O43 2 C36 C49 CONECT C49 4 O43 H49 C52 C51 CONECT C52 4 C49 1H52 2H52 3H52 CONECT C51 4 C48 C49 H51 O54 CONECT O54 2 C51 C55 CONECT C55 3 O54 O57 C56 CONECT O57 1 C55 CONECT C56 4 C55 1H56 2H56 3H56 CONECT O30 2 C36 C26 CONECT C26 4 O30 H26 C31 C19 CONECT C31 4 C26 H31 C27 C37 CONECT C27 3 C31 O32 O23 CONECT O32 1 C27 CONECT O23 2 C27 C17 CONECT C17 4 O23 H17 C22 C12 CONECT C22 4 C17 1H22 2H22 3H22 CONECT C12 4 C17 H12 C16 C9 CONECT C16 4 C12 1H16 2H16 3H16 CONECT C9 4 C12 H9 O11 C4 CONECT O11 2 C9 C15 CONECT C15 3 O11 O21 C20 CONECT O21 1 C15 CONECT C20 4 C15 1H20 2H20 3H20 CONECT C4 4 C9 H4 C2 C8 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 1H5 2H5 CONECT C7 4 C3 1H7 2H7 C10 CONECT C10 4 C7 H10 C13 C14 CONECT C13 4 C10 1H13 2H13 3H13 CONECT C14 4 C10 H14 O18 C19 CONECT O18 2 C14 C24 CONECT C24 4 O18 H24 O29 C28 CONECT O29 2 C24 C35 CONECT C35 4 O29 H35 C41 C40 CONECT C41 4 C35 1H41 2H41 3H41 CONECT C40 4 C35 1H40 2H40 C34 CONECT C34 4 C40 H34 N39 C28 CONECT N39 3 C34 C46 C47 CONECT C46 4 N39 1H46 2H46 3H46 CONECT C47 4 N39 1H47 2H47 3H47 CONECT C28 4 C24 C34 H28 O33 CONECT O33 2 C28 C38 CONECT C38 3 O33 O45 C44 CONECT O45 1 C38 CONECT C44 4 C38 1H44 2H44 3H44 CONECT C19 4 C26 C14 H19 C25 CONECT C25 4 C19 1H25 2H25 3H25 CONECT C8 4 C4 1H8 2H8 3H8 CONECT C37 4 C31 1H37 2H37 3H37 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 3H53 1 C53 CONECT H48 1 C48 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT H36 1 C36 CONECT H49 1 C49 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT 3H52 1 C52 CONECT H51 1 C51 CONECT 1H56 1 C56 CONECT 2H56 1 C56 CONECT 3H56 1 C56 CONECT H26 1 C26 CONECT H31 1 C31 CONECT H17 1 C17 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT H12 1 C12 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT H9 1 C9 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H10 1 C10 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT H14 1 C14 CONECT H24 1 C24 CONECT H35 1 C35 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT H34 1 C34 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 3H46 1 C46 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 3H47 1 C47 CONECT H28 1 C28 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT H19 1 C19 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 END HET TAO 124 HETSYN TAO (3R,5S,6S,7R,8S,11S,12R,13S,14R,15S)-12-[(4-O-ACETYL- HETSYN 2 TAO 2,6-DIDEOXY-3-O-METHYL-ALPHA-L-ARABINO-HEXOPYRANOSYL) HETSYN 3 TAO OXY]-14-{[2-O-ACETYL-3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)- HETSYN 4 TAO BETA-D-XYLO-HEXOPYRANOSYL]OXY}-5,7,8,11,13,15- HETSYN 5 TAO HEXAMETHYL-4,10-DIOXO-1,9-DIOXASPIRO[2.13]HEXADEC-6-YL HETSYN 6 TAO ACETATE HETNAM TAO TROLEANDOMYCIN FORMUL TAO C41 H67 N1 O15 RESIDUE TAP 76 CONECT AP 4AO1 AO2 AO5* O3 CONECT AO1 1AP CONECT AO2 2AP 2HOA CONECT AO5* 2AP AC5* CONECT AC5* 4AO5* AC4* AH51 AH52 CONECT AC4* 4AC5* AO4* AC3* AH4* CONECT AO4* 2AC4* AC1* CONECT AC3* 4AC4* AO3* AC2* AH3* CONECT AO3* 2AC3* AHO3 CONECT AC2* 4AC3* AO2* AC1* AH2* CONECT AO2* 2AC2* AP2* CONECT AC1* 4AO4* AC2* AN9 AH1* CONECT AN9 3AC1* AC8 AC4 CONECT AC8 3AN9 AN7 AH8 CONECT AN7 2AC8 AC5 CONECT AC5 3AN7 AC6 AC4 CONECT AC6 3AC5 AN6 AN1 CONECT AN6 3AC6 AH61 AH62 CONECT AN1 2AC6 AC2 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN9 AC5 AN3 CONECT O3 2AP NP CONECT NP 4 O3 NO1 NO2 NO5* CONECT NO1 1NP CONECT NO2 1NP CONECT NO5* 2NP NC5* CONECT NC5* 4NO5* NC4* NH51 NH52 CONECT NC4* 4NC5* NO4* NC3* NH4* CONECT NO4* 2NC4* NC1* CONECT NC3* 4NC4* NO3* NC2* NH3* CONECT NO3* 2NC3* NHO3 CONECT NC2* 4NC3* NO2* NC1* NH2* CONECT NO2* 2NC2* NHO2 CONECT NC1* 4NO4* NC2* NN1 NH1* CONECT NN1 3NC1* NC2 NC6 CONECT NC2 3NN1 NC3 NH2 CONECT NC3 3NC2 NC7 NC4 CONECT NC7 3NC3 NS7 NN7 CONECT NS7 1NC7 CONECT NN7 3NC7 NH71 NH72 CONECT NC4 3NC3 NC5 NH4 CONECT NC5 3NC4 NC6 NH5 CONECT NC6 3NN1 NC5 NH6 CONECT AP2* 4AO2* AOP1 AOP2 AOP3 CONECT AOP1 1AP2* CONECT AOP2 2AP2* 2HOP CONECT AOP3 2AP2* 3HOP CONECT 2HOA 1AO2 CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT AH4* 1AC4* CONECT AH3* 1AC3* CONECT AHO3 1AO3* CONECT AH2* 1AC2* CONECT AH1* 1AC1* CONECT AH8 1AC8 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH2 1AC2 CONECT NH51 1NC5* CONECT NH52 1NC5* CONECT NH4* 1NC4* CONECT NH3* 1NC3* CONECT NHO3 1NO3* CONECT NH2* 1NC2* CONECT NHO2 1NO2* CONECT NH1* 1NC1* CONECT NH2 1NC2 CONECT NH71 1NN7 CONECT NH72 1NN7 CONECT NH4 1NC4 CONECT NH5 1NC5 CONECT NH6 1NC6 CONECT 2HOP 1AOP2 CONECT 3HOP 1AOP3 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 1H4N 2H4N 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 1H2N 2H2N 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 1HAA 2HAA CONECT 1H4N 1 N4 CONECT 2H4N 1 N4 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H2 1 C2 CONECT 1H2N 1 N2 CONECT 2H2N 1 N2 CONECT 1HAA 1 NAA CONECT 2HAA 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 HO1 C1 CONECT C1 3 O1 O11 C2 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 O3 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 2AS 1H1 CONECT O2 2AS 1H2 CONECT O3 2AS 1H3 CONECT 1H1 1 O1 CONECT 1H2 1 O2 CONECT 1H3 1 O3 END HET TAS 7 HETNAM TAS TRIHYDROXYARSENITE(III) FORMUL TAS H3 O3 AS1 RESIDUE TAT 43 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 1 PG CONECT O3G 1 PG CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 1 PB CONECT O3B 2 PG PB CONECT PA 4 S1A O2A O3A O5* CONECT S1A 1 PA CONECT O2A 1 PA CONECT O3A 2 PB PA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1H6N 2H6N CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 1H5* 1 C5* CONECT 2H5* 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 H8 1 C8 CONECT 1H6N 1 N6 CONECT 2H6N 1 N6 CONECT H2 1 C2 END HET TAT 43 HETNAM TAT ADENOSINE-5'-RP-ALPHA-THIO-TRIPHOSPHATE FORMUL TAT C10 H12 N5 O12 P3 S1 RESIDUE TAU 14 CONECT C1 4 C2 N1 1H1C 2H1C CONECT C2 4 C1 S 1H2C 2H2C CONECT N1 3 C1 1H1N 2H1N CONECT S 4 C2 O1 O2 O3 CONECT O1 1 S CONECT O2 2 S H2 CONECT O3 1 S CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 1H1N 1 N1 CONECT 2H1N 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 S18 C6 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C9 C4 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 N20 O19 O54 CONECT O19 1 S18 CONECT N20 3 S18 C23 H20 CONECT C21 3 C26 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 N20 C22 C24 CONECT C24 3 C23 C29 C25 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 O51 CONECT C29 3 C24 N49 O50 CONECT S31 4 O51 O52 O53 C45 CONECT C32 3 C33 C37 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C41 C35 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 1H56 2H56 3H56 CONECT C57 4 N49 C67 C61 H57 CONECT C61 3 C57 O62 O63 CONECT O62 2 C61 H62 CONECT O63 1 C61 CONECT C64 3 C67 O65 O66 CONECT O65 2 C64 H65 CONECT O66 1 C64 CONECT C67 4 C57 C64 1H67 2H67 CONECT 1H56 1 C56 CONECT 2H56 1 C56 CONECT 3H56 1 C56 CONECT H57 1 C57 CONECT 1H67 1 C67 CONECT 2H67 1 C67 CONECT H65 1 O65 CONECT H62 1 O62 CONECT H25 1 C25 CONECT H46 1 C46 CONECT H41 1 C41 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H42 1 C42 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H20 1 N20 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H9 1 C9 CONECT H2 1 C2 END HET TAV 72 HETSYN TAV (S)-2-{METHYL-[2-(NAPHTHALENE-2-SULFONYLAMINO)-5- HETSYN 2 TAV (NAPHTHALENE-2-SULFONYLOXY)-BENZOYL]-AMINO}-SUCCINIC HETSYN 3 TAV ACID HETNAM TAV N-METHYL-N-{2-[(2-NAPHTHYLSULFONYL)AMINO]-5-[(2- HETNAM 2 TAV NAPHTHYLSULFONYL)OXY]BENZOYL}-L-ASPARTIC ACID FORMUL TAV C32 H26 N2 O10 S2 RESIDUE TAX 58 CONECT CA 41HA 2HA CB C14 CONECT CB 4 CA 1HB 2HB 3HB CONECT OL 2 CA1 C1 CONECT CA1 4 OL 1HA1 2HA1 CB1 CONECT CB1 4 CA1 1HB1 2HB1 NI CONECT C1 3 OL C2 C6 CONECT C2 3 C1 H2 C3 CONECT C3 3 C2 H3 C4 CONECT C5 3 H5 C6 C4 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 H9 C10 CONECT C10 3 C9 H10 C11 CONECT C11 3 C10 H11 C12 CONECT C12 3 C11 H12 C13 CONECT C13 3 C8 C12 H13 CONECT C14 3 CA C7 C15 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 H16 C17 CONECT C17 3 C16 H17 C18 CONECT C18 3 C17 H18 C19 CONECT C19 3 C18 H19 C20 CONECT C20 3 C15 C19 H20 CONECT NI 4 CB1 HI C21 C22 CONECT C21 4 NI 1H21 2H21 3H21 CONECT C22 4 NI 1H22 2H22 3H22 CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 3HB 1 CB CONECT 1HA1 1 CA1 CONECT 2HA1 1 CA1 CONECT 1HB1 1 CB1 CONECT 2HB1 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 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 END HET TAX 58 HETSYN TAX (Z)-2-[4-(1,2)-DIPHENYL-1-BUTENYL)-PHENOXY]-N,N- HETSYN 2 TAX DIMETHYLETHANAMINE HETNAM TAX CIS FORM OF TAMOXIFEN 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 1HC5 CONECT C6 4 C5 C7 1HC6 2HC6 CONECT C7 3 C6 N4 O8 CONECT C9 3 C3 O10 O11 CONECT N4 3 C3 C5 C7 CONECT C20 4 C2 1H20 2H20 3H20 CONECT C14 4 C2 N15 1H14 2H14 CONECT C19 3 C18 N17 1H19 CONECT C18 3 C19 N15 1H18 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 H11 1 O11 CONECT HC3 1 C3 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HC5 1 C5 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H19 1 C19 CONECT 1H18 1 C18 END HET TAZ 32 HETNAM TAZ TAZOBACTAM FORMUL TAZ C10 H12 N4 O5 S1 RESIDUE TB 1 CONECT TB 0 END HET TB 1 HETNAM TB TERBIUM(III) ION FORMUL TB TB1 3+ RESIDUE TB9 41 CONECT N1 3 C2 C1A HN1 CONECT C1A 3 N1 C3A C10 CONECT C2 3 N1 N3 S2 CONECT S2 1 C2 CONECT N3 3 C2 C4 C3A CONECT C3A 3 C1A N3 C7A CONECT C4 4 N3 C5 1H4 2H4 CONECT C5 4 C4 N6 C11 H5 CONECT N6 3 C5 C7 C12 CONECT C7 4 N6 C7A 1H7 2H7 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 1H11 2H11 3H11 CONECT C12 4 N6 C13 1H12 2H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 4 C14 1H15 2H15 3H15 CONECT C16 4 C14 1H16 2H16 3H16 CONECT HN1 1 N1 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 END HET TB9 41 HETNAM TB9 4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9- HETNAM 2 TB9 TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE FORMUL TB9 C16 H20 N3 CL1 S1 RESIDUE TBA 53 CONECT N1 4 C11 C21 C31 C41 CONECT C11 4 N1 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C21 4 N1 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C31 4 N1 C32 1H31 2H31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C41 4 N1 C42 1H41 2H41 CONECT C42 4 C41 C43 1H42 2H42 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 1H24 2H24 3H24 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C33 1H34 2H34 3H34 CONECT C43 4 C42 C44 1H43 2H43 CONECT C44 4 C43 1H44 2H44 3H44 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 END HET TBA 53 HETNAM TBA TETRABUTYLAMMONIUM ION FORMUL TBA C16 H36 N1 1+ RESIDUE TBC 37 CONECT C10 4 C9 C1A 1H10 2H10 CONECT C2A 3 C2B C1 C12 CONECT C2B 3 C2A C3A C2C CONECT C9 4 C10 C8 H9 O9 CONECT C11 3 C12 H11 C1B CONECT C1 3 C2A H1 C2 CONECT C2 3 C1 H2 C3 CONECT C3 3 C2 H3 C3A CONECT C3A 3 C2B C3 C4 CONECT C4 3 C3A H4 C5 CONECT C5 3 C4 H5 C5A 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 H6 C6A CONECT C6A 3 C6 C1A C7 CONECT C1A 3 C10 C1B C6A CONECT C7 4 C6A 1H7 2H7 C8 CONECT C8 4 C9 C7 1H8 2H8 CONECT O9 2 C9 HO9 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H5 1 C5 CONECT 2H7 1 C7 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H12 1 C12 CONECT H11 1 C11 CONECT 1H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 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 OH1B CONECT O2B 2 PB OH2B 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 OH2A CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* CH4* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* N1 C2* CH1* 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 1HCA 2HCA 3HCA CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C3* 4 C4* C2* O3* CH3* CONECT O3* 2 C3* OH3* CONECT HN3 1 N3 CONECT 1HCA 1 C5A CONECT 2HCA 1 C5A CONECT 3HCA 1 C5A CONECT HC6 1 C6 CONECT CH1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT OH3* 1 O3* CONECT CH3* 1 C3* CONECT CH4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT OH2A 1 O2A CONECT OH2B 1 O2B CONECT OH1B 1 O1B CONECT H1B 1 B1A CONECT H2B 1 B1A CONECT H3B 1 B1A END HET TBD 44 HETNAM TBD 2*-DEOXY-THYMIDINE-5*-ALPHA BORANO DIPHOSPHATE (ISOMER HETNAM 2 TBD RP) FORMUL TBD C10 H19 N2 O10 B1 P2 1- RESIDUE TBE 33 CONECT S1 3 C2 O12 O13 CONECT O12 1 S1 CONECT O13 1 S1 CONECT C2 4 S1 C20 C14 C3 CONECT C3 4 C2 N4 C9 H3 CONECT N4 3 C3 C5 HN4 CONECT C5 3 N4 C6 H5 CONECT C20 4 C2 1H20 2H20 3H20 CONECT C14 4 C2 N15 1H14 2H14 CONECT N15 3 C14 C19 N16 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 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 O10 END HET TBE 33 HETNAM TBE TAZOBACTAM INTERMEDIATE FORMUL TBE C10 H13 N4 O5 S1 RESIDUE TBF 17 CONECT C 3 H O1 O CONECT O1 1 C CONECT O 2 C C' CONECT C' 4 O C1 C2 C3 CONECT C1 4 C' 1H1 2H1 3H1 CONECT C2 4 C' 1H2 2H2 3H2 CONECT C3 4 C' 1H3 2H3 3H3 CONECT H 1 C CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 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 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 CG3 CONECT CG1 4 CB 1H1 2H1 3H1 CONECT CG2 4 CB 1H2 2H2 3H2 CONECT CG3 4 CB 1H3 2H3 3H3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1H1 1 CG1 CONECT 2H1 1 CG1 CONECT 3H1 1 CG1 CONECT 1H2 1 CG2 CONECT 2H2 1 CG2 CONECT 3H2 1 CG2 CONECT 1H3 1 CG3 CONECT 2H3 1 CG3 CONECT 3H3 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 1H42 CONECT C6 3 C27 C5 C1 CONECT C5 3 C6 C4 1H5 CONECT C1 3 C6 O9 C2 CONECT O9 2 C1 C23 CONECT C23 4 O9 C24 1H23 2H23 CONECT C24 3 C23 O25 O26 CONECT O25 1 C24 CONECT O26 2 C24 1H26 CONECT C2 3 C1 C3 1H2 CONECT C3 3 C2 C4 1H3 CONECT C4 3 C5 C3 C7 CONECT C7 4 C4 C8 1H7 2H7 CONECT C8 4 C7 C11 N10 1H8 CONECT C11 4 C8 N13 O14 1H11 CONECT N13 3 C11 C15 1H13 CONECT C15 4 N13 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 1H19 2H19 3H19 CONECT O14 2 C11 1H14 CONECT N10 3 C8 C12 1H10 CONECT C12 4 N10 O20 C21 1H12 CONECT O20 2 C12 1H20 CONECT C21 4 C12 N22 C28 1H21 CONECT N22 3 C21 C35 1H22 CONECT C35 4 N22 O36 O37 1H35 CONECT O36 2 C35 1H36 CONECT O37 2 C35 C38 CONECT C38 4 O37 C40 C39 C41 CONECT C40 4 C38 1H40 2H40 3H40 CONECT C39 4 C38 1H39 2H39 3H39 CONECT C41 4 C38 1H41 2H41 3H41 CONECT C28 4 C21 C29 1H28 2H28 CONECT C29 3 C28 C30 C34 CONECT C30 3 C29 C31 1H30 CONECT C31 3 C30 C32 1H31 CONECT C32 3 C31 C33 1H32 CONECT C33 3 C32 C34 1H33 CONECT C34 3 C29 C33 1H34 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 CONECT 1H35 1 C35 CONECT 1H36 1 O36 CONECT 1H22 1 N22 CONECT 1H21 1 C21 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H34 1 C34 CONECT 1H33 1 C33 CONECT 1H32 1 C32 CONECT 1H31 1 C31 CONECT 1H30 1 C30 CONECT 1H20 1 O20 CONECT 1H12 1 C12 CONECT 1H10 1 N10 CONECT 1H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H3 1 C3 CONECT 1H2 1 C2 CONECT 1H5 1 C5 CONECT 1H42 1 O42 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H26 1 O26 CONECT 1H11 1 C11 CONECT 1H14 1 O14 CONECT 1H13 1 N13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 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) HETNAM 3 TBH -2-CARBOXYMETHOXY-BENZOIC ACID FORMUL TBH C31 H47 N3 O9 RESIDUE TBI 32 CONECT C18 3 N15 C19 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 1H14 2H14 CONECT C2 4 C14 C20 C3 S1 CONECT S1 3 C2 O12 O13 CONECT O12 1 S1 CONECT O13 1 S1 CONECT C20 4 C2 1H20 2H20 3H20 CONECT C3 4 C2 N4 C9 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 2 C6 O8 CONECT O8 1 C7 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 O10 END HET TBI 32 HETNAM TBI TAZOBACTAM TRANS-ENAMINE INTERMEDIATE FORMUL TBI C10 H12 N4 O5 S1 RESIDUE TBM 36 CONECT N 3 CN CA CT CONECT CT 4 N 1HCT 2HCT 3HCT CONECT CN 4 N 1HCN 2HCN 3HCN CONECT CA 4 N CB C HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG2 OG1 HB CONECT OG1 2 CB HG1 CONECT CG2 4 CB CD1 CD2 HG2 CONECT CD1 4 CG2 1HD1 2HD1 3HD1 CONECT CD2 4 CG2 CE 1HD2 2HD2 CONECT CE 3 CD2 CZ HE CONECT CZ 3 CE CH HZ CONECT CH 4 CZ 1HH 2HH 3HH CONECT 1HCT 1 CT CONECT 2HCT 1 CT CONECT 3HCT 1 CT CONECT 1HCN 1 CN CONECT 2HCN 1 CN CONECT 3HCN 1 CN CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HG1 1 OG1 CONECT HG2 1 CG2 CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT HE 1 CE CONECT HZ 1 CZ CONECT 1HH 1 CH CONECT 2HH 1 CH CONECT 3HH 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 H5' C5' CONECT C5' 4 O5' 1H5' 2H5' C4' CONECT C4' 4 C5' H4' O4' C3' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' H1' N9 C2' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 H8 C7 CONECT C7 3 C8 H7 C5 CONECT C5 3 C7 C6 C4 CONECT C6 3 C5 N1 N6 CONECT N1 2 C6 C2 CONECT C2 3 N1 H2 N3 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT N6 3 C6 1HN6 2HN6 CONECT C2' 4 C1' H2' O2' C3' CONECT O2' 2 C2' H1 CONECT C3' 4 C4' C2' H3' O3' CONECT O3' 2 C3' H3 CONECT H5' 1 O5' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H7 1 C7 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 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- HETNAM 2 TBN HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL FORMUL TBN C11 H14 N4 O4 RESIDUE TBO 41 CONECT N1 3 C2 C1A HN1 CONECT C1A 3 N1 C3A C10 CONECT C2 3 N1 N3 S2 CONECT S2 1 C2 CONECT N3 3 C2 C4 C3A CONECT C3A 3 C1A N3 C7A CONECT C4 4 N3 C5 1H4 2H4 CONECT C5 4 C4 N6 C11 H5 CONECT N6 3 C5 C7 C12 CONECT C7 4 N6 C7A 1H7 2H7 CONECT C7A 3 C3A C7 C8 CONECT C8 3 C7A C9 CL8 CONECT CL8 1 C8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1A C9 H10 CONECT C11 4 C5 1H11 2H11 3H11 CONECT C12 4 N6 C13 1H12 2H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 4 C14 1H15 2H15 3H15 CONECT C16 4 C14 1H16 2H16 3H16 CONECT HN1 1 N1 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 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- HETNAM 2 TBO TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE FORMUL TBO C16 H20 N3 CL1 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 O1 BR3 RESIDUE TBR 18 CONECT TA1 8TA2 TA3 TA5 TA6 BR1 BR2 BR3 BR4 CONECT TA2 10TA1 TA3 TA4 TA6 BR1 BR5 BR9 BRC BR6 BRA CONECT TA3 6TA1 TA2 TA4 TA5 BR2 BR5 CONECT TA4 8TA2 TA3 TA5 TA6 BR7 BR8 BR9 BRA CONECT TA5 8TA1 TA3 TA4 TA6 BR3 BR6 BR7 BRB CONECT TA6 8TA1 TA2 TA4 TA5 BR4 BR8 BRB BRC CONECT BR1 2TA1 TA2 CONECT BR2 2TA1 TA3 CONECT BR3 2TA1 TA5 CONECT BR4 2TA1 TA6 CONECT BR5 2TA2 TA3 CONECT BR6 2TA2 TA5 CONECT BR7 2TA4 TA5 CONECT BR8 2TA4 TA6 CONECT BR9 2TA2 TA4 CONECT BRA 2TA2 TA4 CONECT BRB 2TA5 TA6 CONECT BRC 2TA2 TA6 END HET TBR 18 HETNAM TBR HEXATANTALUM DODECABROMIDE FORMUL TBR BR12 TA6 2+ 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 1H5 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 1H5 1 N5 END HET TBS 14 HETSYN TBS TETRABROMO-2-BENZOTRIAZOLE HETNAM TBS 4,5,6,7-TETRABROMOBENZOTRIAZOLE FORMUL TBS C6 H1 N3 BR4 RESIDUE TBT 37 CONECT C4C 41H4C C9C C4A 2H4C CONECT C9C 4 C4C H9C O3 C8B CONECT O3 2 C9C H3 CONECT C8B 4 C9C H8B O2 C3B CONECT O2 2 C8B HO2 CONECT C3B 4 C8B H3B O1 C3A CONECT O1 2 C3B H1 CONECT C3A 3 C3B C4A C10 CONECT C2A 3 H2A C1A C5B CONECT C4A 3 C4C C3A C5A CONECT C1A 3 C2A H1A C11 CONECT C5A 3 C4A H5A C4B CONECT C4B 3 C5A C9B C11 CONECT C6A 3 H6A C7A C5B CONECT C7A 3 C6A H7A C8A CONECT C8A 3 C7A H8A C9A 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 1H4C 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 CONECT 2H4C 1 C4C 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 HO C CONECT C 4 O C1 C2 C3 CONECT C1 4 C 1H1 2H1 3H1 CONECT C2 4 C 1H2 2H2 3H2 CONECT C3 4 C 1H3 2H3 3H3 CONECT HO 1 O CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 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 1HN1 2HN1 3HN1 CONECT C1 4 N1 C2 C4 H1 CONECT C2 4 C1 N2 1H2 2H2 CONECT N2 3 C2 C3 C5 CONECT C3 4 N2 C4 1H3 2H3 CONECT C4 4 C1 C3 1H4 2H4 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 C12 N4 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 C19 N6 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 C26 N8 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 1H32 2H32 3H32 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 3HN1 1 N1 CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 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 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 END HET TBZ 70 HETSYN TBZ TRIBIZ; TRIS(BENZIMIDAZOLE) DERIVATIVE HETNAM TBZ 2''-(4-METHOXYPHENYL)-5-(3-AMINO-1-PYRROLIDINYL)-2,5', HETNAM 2 TBZ 2',5''-TRI-BENZIMIDAZOLE FORMUL TBZ C32 H29 N8 O1 1+ RESIDUE TC1 43 CONECT P 4 O5* OP1 OP2 O3P CONECT OP1 1 P CONECT OP2 2 P HP2 CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT C3* 4 C4* O3* H3* C2* CONECT C2* 4 C3* 1H2* 2H2* C1* CONECT C1* 4 C2* H1* O4* N1 CONECT O4* 2 C4* C1* CONECT N1 3 C1* C14 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 C13 CONECT C6 3 C11 N5 C7 CONECT C14 3 N1 4H1 C13 CONECT C13 3 C4 C14 S12 CONECT N5 3 C4 C6 5H CONECT C11 3 C6 S12 C10 CONECT S12 2 C13 C11 CONECT C7 3 C6 7H C8 CONECT C8 3 C7 8H C9 CONECT C9 3 C8 9H C10 CONECT C10 3 C11 C9 0H1 CONECT O3* 2 C3* H3T CONECT O3P 2 P 3HOP CONECT H3T 1 O3* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT HP2 1 OP2 CONECT 3HOP 1 O3P CONECT 4H1 1 C14 CONECT 5H 1 N5 CONECT 7H 1 C7 CONECT 8H 1 C8 CONECT 9H 1 C9 CONECT 0H1 1 C10 END HET TC1 43 HETNAM TC1 3-(5-PHOSPHO-2-DEOXY-BETA-D-RIBOFURANOSYL)-2-OXO-1,3- HETNAM 2 TC1 DIAZA-PHENOTHIAZINE FORMUL TC1 C15 H16 N3 O7 P1 S1 RESIDUE TC4 60 CONECT C1 4 C2 P1 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 1H4 2H4 3H4 CONECT C5 4 C6 O2 1H5 2H5 CONECT C6 4 C5 C12 O3 H6 CONECT C7 3 O3 O4 N1 CONECT C8 4 C9 N1 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT C12 4 C6 O5 1H12 2H12 CONECT C13 3 O5 O6 N2 CONECT C14 4 C15 N2 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 1H17 2H17 3H17 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 3 C1 O1 O2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT H1 1 N1 CONECT H2 1 N2 END HET TC4 60 HETNAM TC4 BUTYL-PHOSPHINIC ACID 2,3-BIS-BUTYLCARBAMOYLOXY-PROPYL HETNAM 2 TC4 ESTER GROUP FORMUL TC4 C17 H34 N2 O6 P1 RESIDUE TCA 19 CONECT C1 3 O C2 OXT 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 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 CONECT HXT 1 OXT END HET TCA 19 HETNAM TCA PHENYLETHYLENECARBOXYLIC ACID FORMUL TCA C9 H8 O2 RESIDUE TCB 45 CONECT C1 4 C2 S4' 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 1H6 2H6 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' 1H6' 2H6' 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 1H6 1 C6 CONECT 2H6 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 1H6' 1 C6' CONECT 2H6' 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 CH12 CONECT C11 3 C12 CL2 C10 CONECT CL2 1 C11 CONECT C10 3 C11 C9 CH10 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 CH12 1 C12 CONECT CH10 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 N1 O1 CL2 RESIDUE TCD 32 CONECT C1 3 O21 C6 C2 CONECT O21 2 C1 C22 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O31 CONECT O31 2 C4 C32 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C22 3 O21 C27 N23 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 C37 N33 CONECT N33 2 C32 C34 CONECT C34 3 N33 C35 H34 CONECT C35 3 C34 C36 CL35 CONECT CL35 1 C35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 CL37 CONECT CL37 1 C37 CONECT H26 1 C26 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H36 1 C36 CONECT H34 1 C34 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H24 1 C24 END HET TCD 32 HETNAM TCD 3,5-DICHLORO-2-{4-[(3,5-DICHLOROPYRIDIN-2-YL)OXY] HETNAM 2 TCD PHENOXY}PYRIDINE FORMUL TCD C16 H8 N2 O2 CL4 RESIDUE TCH 80 CONECT C1 4 C2 C10 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 1H6 2H6 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 1H11 2H11 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 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C19 4 C10 1H19 2H19 3H19 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C22 4 C20 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 3 C23 N24 O24 CONECT N24 3 C24 C25 HN4 CONECT O24 1 C24 CONECT C25 4 N24 C26 1H25 2H25 CONECT C26 4 C25 S26 1H26 2H26 CONECT S26 4 C26 O1S O2S O3S CONECT O1S 1 S26 CONECT O2S 1 S26 CONECT O3S 2 S26 HOS CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H12 1 C12 CONECT HO2 1 O12 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT HN4 1 N24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 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 1H1 2H1 3H1 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 N OS1 OS2 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 1H8 2H8 3H8 CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG CE 1HD 2HD CONECT CE 4 CD NZ 1HE 2HE CONECT NZ 3 CE 1HNZ 2HNZ CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 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 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 1HNZ 1 NZ CONECT 2HNZ 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 1H1 CONECT C2 3 C1 C3 CL14 CONECT C6 3 C1 C5 O17 CONECT C5 3 C6 C4 O7 CONECT C4 3 C5 C3 1H4 CONECT C3 3 C2 C4 1H3 CONECT C11 3 C10 C12 CL15 CONECT C10 3 C11 C9 1H10 CONECT C9 3 C10 C8 CL16 CONECT C8 3 C9 C13 O7 CONECT C12 3 C11 C13 1H12 CONECT C13 3 C8 C12 1H13 CONECT O7 2 C5 C8 CONECT CL14 1 C2 CONECT CL15 1 C11 CONECT CL16 1 C9 CONECT O17 2 C6 1H17 CONECT 1H1 1 C1 CONECT 1H3 1 C3 CONECT 1H4 1 C4 CONECT 1H10 1 C10 CONECT 1H12 1 C12 CONECT 1H13 1 C13 CONECT 1H17 1 O17 END HET TCL 24 HETNAM TCL TRICLOSAN FORMUL TCL C12 H7 O2 CL3 RESIDUE TCM 27 CONECT C1 4 C2 C6 C7 C10 CONECT C2 3 C1 C3 S2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 C7 H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C1 C5 1H6 2H6 CONECT C7 4 C1 C4 C8 C9 CONECT C8 4 C7 1H8 2H8 3H8 CONECT C9 4 C7 1H9 2H9 3H9 CONECT C10 4 C1 1H10 2H10 3H10 CONECT S2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 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 2NI N1 CONECT N1 1 C1 CONECT C2 2NI N2 CONECT N2 1 C2 CONECT C3 2NI N3 CONECT N3 1 C3 CONECT C4 2NI 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 HN C1 CA CONECT CA 4 N HA C CB CONECT C 3 CA HC O CONECT O 1 C CONECT CG2 4 CD2 CB 1HG2 2HG2 CONECT CD2 4 CG2 CE 1HD2 2HD2 CONECT CE 4 CD2 CD1 1HE 2HE CONECT CD1 4 CE CG1 1HD1 2HD1 CONECT CG1 4 CD1 CB 1HG1 2HG1 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 1H4 2H4 3H4 CONECT C3 4 O2 C4 C6 C5 CONECT C6 4 C3 1H6 2H6 3H6 CONECT C5 4 C3 1H5 2H5 3H5 CONECT HN 1 N CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT HA 1 CA CONECT HC 1 C CONECT HB 1 CB CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 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* 1HP 2HP 3HP CONECT O5* 2 CP C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* O4* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* *HO3 CONECT C2* 4 C3* C1* 1H2* 2H2* 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 C5M CONECT C5M 4 C5 1H5M 2H5M 3H5M CONECT C6 3 N1 C5 H6 CONECT 1HP 1 CP CONECT 2HP 1 CP CONECT 3HP 1 CP CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT HN3 1 N3 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 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 C18 N2 CONECT N2 3 C8 C9 HQ5 CONECT C9 4 N2 C10 C11 HA1 CONECT C10 4 C9 C11 1HT2 2HT2 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 HQ6 1 C18 CONECT HQ5 1 N2 CONECT HA1 1 C9 CONECT 1HT2 1 C10 CONECT 2HT2 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 H4 1 O4 END HET TCQ 42 HETNAM TCQ 3-((3E)-4-(HYDROXYMETHYL)-6-OXO-3-{[(1S,2R)-2- HETNAM 2 TCQ PHENYLCYCLOPROPYL]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 1HB 2HB 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 1H9 2H9 CONECT C 3 CA O2 O1 CONECT O2 2 C HO2 CONECT O1 1 C CONECT HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HE3 1 CE3 CONECT HNE 1 NE1 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT 1H9 1 C9 CONECT 2H9 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 CH16 CONECT C15 3 C16 C14 CH15 CONECT C14 3 C15 C13 O2 CONECT C13 3 C14 C12 CH13 CONECT C12 3 C13 C11 C7 CONECT C11 3 C16 C12 C10 CONECT C10 3 C11 C9 CH10 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 CH16 1 C16 CONECT CH15 1 C15 CONECT CH13 1 C13 CONECT CH10 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 O3 CL1 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 2H22 1H22 CONECT C23 4 C22 C24 2H23 1H23 CONECT C24 4 C23 C25 2H24 1H24 CONECT C25 4 C24 C26 2H25 1H25 CONECT C26 4 C25 C27 2H26 1H26 CONECT C27 4 C26 C28 2H27 1H27 CONECT C28 4 C27 C29 2H28 1H28 CONECT C29 4 C28 C30 2H29 1H29 CONECT C30 4 C29 C31 2H30 1H30 CONECT C31 4 C30 C32 2H31 1H31 CONECT C32 4 C31 C33 2H32 1H32 CONECT C33 4 C32 3H33 2H33 1H33 CONECT H21 1 O21 CONECT 2H22 1 C22 CONECT 1H22 1 C22 CONECT 2H23 1 C23 CONECT 1H23 1 C23 CONECT 2H24 1 C24 CONECT 1H24 1 C24 CONECT 2H25 1 C25 CONECT 1H25 1 C25 CONECT 2H26 1 C26 CONECT 1H26 1 C26 CONECT 2H27 1 C27 CONECT 1H27 1 C27 CONECT 2H28 1 C28 CONECT 1H28 1 C28 CONECT 2H29 1 C29 CONECT 1H29 1 C29 CONECT 2H30 1 C30 CONECT 1H30 1 C30 CONECT 2H31 1 C31 CONECT 1H31 1 C31 CONECT 2H32 1 C32 CONECT 1H32 1 C32 CONECT 3H33 1 C33 CONECT 2H33 1 C33 CONECT 1H33 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 1H8 2H8 3H8 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 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 1H17 2H17 3H17 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT H12 1 C12 CONECT H2 1 C2 CONECT HO1 1 O1 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 END HET TDB 30 HETNAM TDB 6-METHYL-2(PROPANE-1-SULFONYL)-2H-THIENO[3,2-D][1,2,3] HETNAM 2 TDB DIAZABORININ-1-OL FORMUL TDB C9 H13 N2 O3 B1 S2 RESIDUE TDE 59 CONECT C2 3 C3 O8 N1 CONECT O8 1 C2 CONECT C3 4 C2 N9 H3 C4 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 H6 O7 CONECT C7 4 C6 N1 1H7 2H7 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 C13 H12 O21 CONECT O21 2 C12 C25 CONECT C25 4 O21 1H25 2H25 3H25 CONECT C13 4 C12 C14 H13 O22 CONECT O22 2 C13 H22 CONECT C14 4 C13 C15 H14 O23 CONECT O23 2 C14 H23 CONECT C15 4 C14 O24 H15 C16 CONECT O24 2 C15 H24 CONECT C16 3 C15 H16 C17 CONECT C17 3 C16 H17 C18 CONECT C18 4 C17 C21 C20 C19 CONECT C21 4 C18 1H21 2H21 3H21 CONECT C20 4 C18 1H20 2H20 3H20 CONECT C19 4 C18 1H19 2H19 3H19 CONECT O11 1 C10 CONECT H24 1 O24 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT H14 1 C14 CONECT H23 1 O23 CONECT H13 1 C13 CONECT H22 1 O22 CONECT H12 1 C12 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT HN9 1 N9 CONECT H3 1 C3 CONECT HN1 1 N1 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 END HET TDE 59 HETNAM TDE (E)-(2R,3R,4S,5R)-3,4,5-TRIHYDROXY-2-METHOXY-8,8- HETNAM 2 TDE DIMETHYL-NON-6-ENOIC ACID ((3S,6R)-6-HYDROXY-2-OXO- HETNAM 3 TDE AZEPAN-3-YL)-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 1H6 2H6 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' 1H6' 2H6' 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 1H6 1 C6 CONECT 2H6 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 1H6' 1 C6' CONECT 2H6' 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 N3 N1 H2 CONECT C4 3 C5 C9 N3 CONECT C5 3 C4 N7 C6 CONECT C6 3 C5 N1 N6 CONECT CS5 4 S 1HS5 2HS5 3HS5 CONECT S 2 CS5 C5* CONECT C5* 4 S C4* 1H5* 2H5* CONECT C4* 4 C5* C1* C3* H4* CONECT C1* 4 C4* N1* 1H1* 2H1* CONECT N1* 3 C1* C2* C10 CONECT C10 4 N1* C9 1H10 2H10 CONECT C9 3 C4 C10 C8 CONECT C8 3 C9 N7 H8 CONECT N7 3 C5 C8 HN7 CONECT N6 3 C6 1HN6 2HN6 CONECT N1 2 C2 C6 CONECT N3 2 C2 C4 CONECT C2* 4 N1* C3* 1H2* 2H2* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H1 CONECT 1HS5 1 CS5 CONECT 2HS5 1 CS5 CONECT 3HS5 1 CS5 CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT 1H1* 1 C1* CONECT 2H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H1 1 O3* CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H8 1 C8 CONECT HN7 1 N7 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 END HET TDI 39 HETSYN TDI (3R,4S)-1-[9-DEAZAADENIN-9-YL)METHYL]-3-HYDROXY-4- HETSYN 2 TDI (METHYLTHIOMETHYL)PYRROLIDINE HETNAM TDI (3R,4S)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL) HETNAM 2 TDI METHYL]-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 1H7 2H7 CONECT C6 4 C7 C5 1H6 2H6 CONECT C5 3 C6 S1 C4 CONECT S1 2 C5 C2 CONECT C4 3 C5 CM4 N3 CONECT CM4 4 C4 1HM4 2HM4 3HM4 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 1HMB 2HMB 3HMB CONECT PC 4 CMA OM3 OM2 OM4 CONECT OM3 2 PC HM3 CONECT OM2 2 PC CMC CONECT CMC 4 OM2 1HMC 2HMC 3HMC CONECT OM4 1 PC CONECT C7* 4 N3 C5* 1H7* 2H7* 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* 1HM2 2HM2 3HM2 CONECT N3* 2 C2* C4* CONECT C4* 3 C5* N3* N4* CONECT N4* 3 C4* 1H4* 2H4* CONECT H2B 1 O2B CONECT H3B 1 O3B CONECT H2A 1 O2A CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1HM4 1 CM4 CONECT 2HM4 1 CM4 CONECT 3HM4 1 CM4 CONECT HM1 1 OM1 CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT HM3 1 OM3 CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT 1H7* 1 C7* CONECT 2H7* 1 C7* CONECT H6* 1 C6* CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT 1H4* 1 N4* CONECT 2H4* 1 N4* END HET TDK 60 HETSYN TDK 2-PHOSPHONOLACTYLTHIAMIN DIPHOSPHATE HETNAM TDK 3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-{(1S)-1- HETNAM 2 TDK HYDROXY-1-[(R)-HYDROXY(METHOXY)PHOSPHORYL]ETHYL}-5-(2- HETNAM 3 TDK {[(S)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-4- HETNAM 4 TDK METHYL-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 1H7 2H7 CONECT C6 4 C7 C5 1H6 2H6 CONECT C5 3 C6 S1 C4 CONECT S1 2 C5 C2 CONECT C4 3 C5 CM4 N3 CONECT CM4 4 C4 1HM4 2HM4 3HM4 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 1HLB 2HLB 3HLB CONECT CLC 3 CLA OL2 OL3 CONECT OL2 2 CLC HL2 CONECT OL3 1 CLC CONECT C7* 4 N3 C5* 1H7* 2H7* 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* 1HM2 2HM2 3HM2 CONECT N3* 2 C2* C4* CONECT C4* 3 C5* N3* N4* CONECT N4* 3 C4* 1H4* 2H4* CONECT H3B 1 O3B CONECT H2B 1 O2B CONECT H2A 1 O2A CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1HM4 1 CM4 CONECT 2HM4 1 CM4 CONECT 3HM4 1 CM4 CONECT HL1 1 OL1 CONECT 1HLB 1 CLB CONECT 2HLB 1 CLB CONECT 3HLB 1 CLB CONECT HL2 1 OL2 CONECT 1H7* 1 C7* CONECT 2H7* 1 C7* CONECT H6* 1 C6* CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT 1H4* 1 N4* CONECT 2H4* 1 N4* END HET TDL 55 HETSYN TDL 2-LACTYLTHIAMIN DIPHOSPHATE HETNAM TDL 3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-(1- HETNAM 2 TDL CARBOXY-1-HYDROXYETHYL)-5-(2-{[HYDROXY(PHOSPHONOOXY) HETNAM 3 TDL PHOSPHORYL]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 1H7 2H7 CONECT C6 4 C7 C5 1H6 2H6 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 1H29 2H29 3H29 CONECT O28 2 C27 H28 CONECT N3 3 C2 C4 C7* CONECT C4 3 C5 N3 CM4 CONECT CM4 4 C4 1HM4 2HM4 3HM4 CONECT C7* 4 N3 C5* 1H7* 2H7* CONECT C5* 3 C7* C4* C6* CONECT C4* 3 C5* N4* N3* CONECT N4* 3 C4* 1H4* 2H4* CONECT N3* 2 C4* C2* CONECT C2* 3 N3* CM2 N1* CONECT CM2 4 C2* 1HM2 2HM2 3HM2 CONECT N1* 2 C2* C6* CONECT C6* 3 C5* N1* H6* CONECT H2A 1 O2A CONECT H2B 1 O2B CONECT H3B 1 O3B CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT H28 1 O28 CONECT 1HM4 1 CM4 CONECT 2HM4 1 CM4 CONECT 3HM4 1 CM4 CONECT 1H7* 1 C7* CONECT 2H7* 1 C7* CONECT 1H4* 1 N4* CONECT 2H4* 1 N4* CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 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- HETNAM 2 TDM (1-HYDROXYETHYLIDENE)-4-METHYL-2,3-DIHYDRO-1,3-THIAZOL HETNAM 3 TDM -5-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 OH3P 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 1H6C 2H6C 3H6C CONECT OPP 2 P2 P CONECT P 4 OPP O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P OH2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' 1H5' 2H5' CONECT C4' 4 C5' H4' O4' C3' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' H3' O3' C2' CONECT O3' 2 C3' HC CONECT C2' 4 C3' 1H2' 2H2' C1' CONECT C1' 4 O4' C2' H1' N11 CONECT N11 3 C1' C21 C61 CONECT C21 3 N11 O21 N31 CONECT O21 1 C21 CONECT N31 3 C21 H31 C41 CONECT C41 3 N31 O41 C51 CONECT O41 1 C41 CONECT C51 3 C41 C5A C61 CONECT C5A 4 C51 1H5A 2H5A 3H5A CONECT C61 3 N11 C51 H61 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 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 3H6C 1 C6 CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT HC 1 O3' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT H61 1 C61 CONECT H31 1 N31 CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 3H5A 1 C5A CONECT OH3P 1 O3P CONECT OH2P 1 O2P 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* 1H2A 2H2A 3H2A CONECT N3* 2 C2* C4* CONECT C4* 3 N3* N4* C5* CONECT N4* 3 C4* 1H4* 2H4* CONECT C5* 3 C4* C6* C35 CONECT C6* 3 N1* C5* H6* CONECT C35 4 C5* N3 1H35 2H35 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 1H4A 2H4A 3H4A CONECT C5A 4 C5 C5B 1H5A 2H5A CONECT C5B 4 C5A O5G 1H5B 2H5B 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 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT 1H4* 1 N4* CONECT 2H4* 1 N4* CONECT H6* 1 C6* CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT H2 1 C2 CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 3H4A 1 C4A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 1H5B 1 C5B CONECT 2H5B 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 1H5M 2H5M 3H5M CONECT C6 3 N1 C5 H6 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT 1H5M 1 CM5 CONECT 2H5M 1 CM5 CONECT 3H5M 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 1HBC 2HBC 3HBC CONECT CBB 4 CBC CBA 1HBB 2HBB CONECT CBA 4 CBB CAZ 1HBA 2HBA CONECT CAZ 4 CBA CAY 1HAZ 2HAZ CONECT CAY 4 CAZ CAX 1HAY 2HAY CONECT CAX 4 CAY CAW 1HAX 2HAX CONECT CAW 4 CAX CAV 1HAW 2HAW CONECT CAV 4 CAW CAU 1HAV 2HAV CONECT CAU 4 CAV CAT 1HAU 2HAU CONECT CAT 4 CAU CAS 1HAT 2HAT CONECT CAS 4 CAT CAR 1HAS 2HAS CONECT CAR 4 CAS CAQ 1HAR 2HAR CONECT CAQ 4 CAR CAP 1HAQ 2HAQ CONECT CAP 3 CAQ CAH OAO CONECT OAO 2 CAP CAN CONECT CAH 3 CAP CAG CAI CONECT CAI 4 CAH 1HAI 2HAI 3HAI CONECT CAG 3 CAH CAF OAC CONECT OAC 1 CAG CONECT CAF 3 CAG CAE CAN 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 1HAJ 2HAJ 3HAJ CONECT CAD 3 CAL HAD CAE CONECT CAE 3 CAF CAD OAB CONECT OAB 2 CAE CAA CONECT CAA 4 OAB 1HAA 2HAA 3HAA CONECT HBD 1 OBD CONECT 1HAJ 1 CAJ CONECT 2HAJ 1 CAJ CONECT 3HAJ 1 CAJ CONECT HAD 1 CAD CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 3HAA 1 CAA CONECT 1HAQ 1 CAQ CONECT 2HAQ 1 CAQ CONECT 1HAR 1 CAR CONECT 2HAR 1 CAR CONECT 1HAS 1 CAS CONECT 2HAS 1 CAS CONECT 1HAT 1 CAT CONECT 2HAT 1 CAT CONECT 1HAU 1 CAU CONECT 2HAU 1 CAU CONECT 1HAV 1 CAV CONECT 2HAV 1 CAV CONECT 1HAW 1 CAW CONECT 2HAW 1 CAW CONECT 1HAX 1 CAX CONECT 2HAX 1 CAX CONECT 1HAY 1 CAY CONECT 2HAY 1 CAY CONECT 1HAZ 1 CAZ CONECT 2HAZ 1 CAZ CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 3HBC 1 CBC CONECT 1HAI 1 CAI CONECT 2HAI 1 CAI CONECT 3HAI 1 CAI 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 O5M O1N O2N O3P CONECT O1N 1 PN CONECT O2N 1 PN CONECT O3P 2 PN PA CONECT O5M 2 PN C5M CONECT C5M 4 O5M C4M 1H5M 2H5M 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 C1M O2M H2M CONECT O2M 2 C2M H2 CONECT C1M 4 O4M C2M N1N H1M CONECT N1N 3 C1M C2N C6N CONECT C6N 3 N1N C5N H6N CONECT C5N 3 C6N C4N H5N CONECT C4N 4 C5N C3N N3 H4N CONECT C3N 3 C4N C7N C2N CONECT C2N 3 N1N C3N H2N CONECT C7N 3 C3N N7N O7N CONECT O7N 1 C7N CONECT N7N 3 C7N 1H7N 2H7N 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 1H5B 2H5B CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B C2B O3B H3B CONECT O3B 1 C3B CONECT C2B 4 C3B C1B O2B H2B CONECT O2B 1 C2B CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A 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 1H6A 2H6A CONECT C 4 N2 C8 C1 H CONECT C1 3 C O N CONECT N 3 C1 C4 C2 CONECT O 1 C1 CONECT C2 4 N C3 1H2 2H2 CONECT C3 4 C2 C7 1H3 2H3 CONECT C4 4 N C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C3 C6 1H7 2H7 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 N2 N1 H15 CONECT N1 2 C15 C16 CONECT C16 3 N1 C17 N4 CONECT C17 3 C16 C19 C18 CONECT C18 3 C17 S N2 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 1H7N 1 N7N CONECT 2H7N 1 N7N CONECT H2N 1 C2N CONECT H6N 1 C6N CONECT H5N 1 C5N CONECT H4N 1 C4N CONECT H19 1 C19 CONECT H15 1 C15 CONECT H 1 C CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H1M 1 C1M CONECT H4M 1 C4M CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 1H5B 1 C5B CONECT 2H5B 1 C5B CONECT H4B 1 C4B CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H8A 1 C8A CONECT 1H6A 1 N6A CONECT 2H6A 1 N6A CONECT H2A 1 C2A CONECT H3M 1 C3M CONECT H1 1 O3M CONECT H2M 1 C2M CONECT H2 1 O2M END HET TDT 114 HETNAM TDT 1-AZEPAN-1-YL-2-PHENYL-2-(4-THIOXO-1,4-DIHYDRO- HETNAM 2 TDT PYRAZOLO[3,4-D]PYRIMIDIN-5-YL)ETHANONE ADDUCT FORMUL TDT C40 H44 N12 O15 P2 S1 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 1H5M 2H5M 3H5M CONECT C6 3 C5 N1 H6 CONECT N1 3 C2 C6 C1* CONECT C1* 4 N1 C2* O4* H1* CONECT C2* 4 C1* C3* 1H2* 2H2* 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* 1H5* 2H5* 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 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' 1H5' 2H5' 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 H3 1 N3 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT H6 1 C6 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H2A 1 O2A CONECT H2B 1 O2B 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 1H5' 1 C5' CONECT 2H5' 1 C5' END HET TDX 58 HETNAM TDX THYMIDINE-5'-DIPHOSPHO-BETA-D-XYLOSE FORMUL TDX C15 H24 N2 O15 P2 RESIDUE TE 1 CONECT TE 0 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 1H11 2H11 CONECT C12 4 C11 1H12 2H12 3H12 CONECT C21 4 N C22 1H21 2H21 CONECT C22 4 C21 1H22 2H22 3H22 CONECT C31 4 N C32 1H31 2H31 CONECT C32 4 C31 1H32 2H32 3H32 CONECT HN 1 N CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 END HET TEA 23 HETNAM TEA TRIETHYLAMMONIUM ION FORMUL TEA C6 H16 N1 1+ RESIDUE TEE 9 CONECT N 31HN CA 2HN CONECT CB 3 HB2 CA SG CONECT CA 3 N CB HA CONECT SG 2 CB HS CONECT 1HN 1 N CONECT HB2 1 CB CONECT HA 1 CA CONECT HS 1 SG CONECT 2HN 1 N 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 1H15 2H15 CONECT C16 4 C15 C17 C18 H16 CONECT C17 4 C16 1H17 2H17 3H17 CONECT C18 4 C16 1H18 2H18 3H18 CONECT C19 4 C4 1H19 2H19 3H19 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 1H15 1 C15 CONECT 2H15 1 C15 CONECT H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT H21 1 O21 END HET TEI 38 HETNAM TEI 2-(3-CYANO-4-ISOBUTOXY-PHENYL)-4-METHYL-5-THIAZOLE- HETNAM 2 TEI CARBOXYLIC ACID FORMUL TEI C16 H16 N2 O3 S1 RESIDUE TEL 123 CONECT C1 4 C2 1H1 2H1 3H1 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 1H8 2H8 CONECT O9 2 C4 C15 CONECT C10 3 O5 N6 O16 CONECT C11 4 N6 C17 1H11 2H11 CONECT C12 4 C7 1H12 2H12 3H12 CONECT C13 3 C7 O18 C19 CONECT C14 4 C8 1H14 2H14 3H14 CONECT C15 3 O9 O20 C21 CONECT O16 1 C10 CONECT C17 4 C11 C22 1H17 2H17 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 1H22 2H22 CONECT C23 4 C19 1H23 2H23 3H23 CONECT C24 4 C19 C28 1H24 2H24 CONECT C25 4 C21 1H25 2H25 3H25 CONECT C26 3 C21 O29 C30 CONECT C27 4 C22 N31 1H27 2H27 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 1H33 2H33 3H33 CONECT C34 4 C28 C30 O39 H34 CONECT C35 4 C30 1H35 2H35 3H35 CONECT C36 3 N31 C40 H36 CONECT C37 3 N31 N41 H37 CONECT C38 4 O32 1H38 2H38 3H38 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 1H54 2H54 CONECT C55 4 C50 1H55 2H55 3H55 CONECT C56 3 C51 N52 H56 CONECT C57 4 N53 1H57 2H57 3H57 CONECT C58 4 N53 1H58 2H58 3H58 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H7 1 C7 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT H19 1 C19 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT H34 1 C34 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 1 C38 CONECT H30 1 C30 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT H21 1 C21 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H51 1 C51 CONECT H56 1 C56 CONECT H42 1 C42 CONECT H44 1 C44 CONECT H48 1 O48 CONECT H49 1 C49 CONECT 1H54 1 C54 CONECT 2H54 1 C54 CONECT H50 1 C50 CONECT 1H55 1 C55 CONECT 2H55 1 C55 CONECT 3H55 1 C55 CONECT 1H57 1 C57 CONECT 2H57 1 C57 CONECT 3H57 1 C57 CONECT 1H58 1 C58 CONECT 2H58 1 C58 CONECT 3H58 1 C58 END HET TEL 123 HETSYN TEL (3R,5S,6S,7R,8S,11S,12R,13S,14R,15S)-12- [(4-O-ACETYL- HETSYN 2 TEL 2,6-DIDEOXY-3-O-METHYL-ALPHA-L-ARABINO-HEXOPYRANOSYL) HETSYN 3 TEL OXY] -14-{[2-O-ACETYL-3,4,6-TRIDEOXY-3-(DIMETHYLAMINO) HETSYN 4 TEL BETA-D-XYLO-HEXOPYRANOSYL]OXY} -5,7,8,11,13,15- HETSYN 5 TEL HEXAMETHYL-4,10-DIOXO-1,9-DIOXASPIRO[2.13]HEXADEC-6-YL HETSYN 6 TEL 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 1H3 2H3 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 1H9 2H9 CONECT C10 3 C9 O11 H10 CONECT O11 1 C10 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 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 H2 O2 C3 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 4HOB CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT 4HOB 1 O4B END HET TEO 13 HETNAM TEO MALATE LIKE INTERMEDIATE FORMUL TEO C4 H4 O5 2- RESIDUE TEP 21 CONECT C1 4 N1 1H1 2H1 3H1 CONECT N1 3 C1 C2 C6 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N3 3 C2 C4 C3 CONECT C3 4 N3 1H3 2H3 3H3 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 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 1HN1 2HN1 CONECT C2 4 N1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 N5 1H4 2H4 CONECT N5 3 C4 C6 HN5 CONECT C6 4 N5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 N9 1H8 2H8 CONECT N9 3 C8 C10 HN9 CONECT C10 4 N9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 N14 1H13 2H13 CONECT N14 3 C13 1HN4 2HN4 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT HN5 1 N5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT HN9 1 N9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1HN4 1 N14 CONECT 2HN4 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 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 3 C2 C4 O3 CONECT O3 1 C3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 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 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C13 C16 O17 H17 CONECT O17 2 C17 HO7 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C19 4 C10 1H19 2H19 3H19 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT HO7 1 O17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 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 1H12 2H12 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 1H17 2H17 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 1H8 2H8 3H8 CONECT C11 4 O21 C19 O13 C14 CONECT C19 4 C11 F1 1H19 2H19 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 1H12 1 C12 CONECT 2H12 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 1H17 1 C17 CONECT 2H17 1 C17 CONECT HN3 1 N3 CONECT HO2 1 O22 CONECT H24 1 O24 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H19 1 C19 CONECT 2H19 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- HETNAM 2 TET PHOSPHONOOXY)PROPIONIC ACID FORMUL TET C20 H31 N3 O23 F1 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 1H3C 2H3C CONECT C4 4 C1 C8 C9 O2 CONECT O1 1 C1 CONECT C5 4 C2 N2 1H5C 2H5C CONECT C6 4 C2 1H6C 2H6C 3H6C CONECT C7 4 C3 N2 C10 H7 CONECT C8 4 C4 F1 F2 F3 CONECT C9 4 C4 1H9C 2H9C 3H9C CONECT O2 2 C4 HA CONECT N2 3 C5 C7 C11 CONECT C10 4 C7 1H10 2H10 3H10 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 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 3H6C 1 C6 CONECT H7 1 C7 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 3H9C 1 C9 CONECT HA 1 O2 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 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- HETNAM 2 TF1 HYDROXY-2-METHYLPROPANOYL]PIPERAZIN-1-YL}CARBONYL) HETNAM 3 TF1 BENZONITRILE FORMUL TF1 C18 H20 N3 O3 F3 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 1H7C 2H7C CONECT C8 3 C4 C5 N2 CONECT C9 4 C4 1H9C 2H9C 3H9C CONECT C10 3 C6 C13 H10 CONECT C11 3 C6 C14 H11 CONECT C12 4 C7 1H12 2H12 3H12 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 1H19 2H19 3H19 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 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 3H9C 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT HA 1 N2 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT H4 1 O4 END HET TF2 50 HETNAM TF2 (N-{4-[(ETHYLANILINO)SULFONYL]-2-METHYLPHENYL}-3,3,3- HETNAM 2 TF2 TRIFLUORO-2-HYDROXY-2-METHYLPROPANAMIDE FORMUL TF2 C19 H21 N2 O4 F3 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 1H6C 2H6C CONECT C7 3 C4 C5 C9 CONECT C8 3 C6 C10 C11 CONECT C9 4 C7 C12 1H9C 2H9C 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 1H16 2H16 CONECT C17 4 C15 C19 C20 H17 CONECT C18 4 C16 N2 1H18 2H18 CONECT C19 4 C17 1H19 2H19 3H19 CONECT C20 4 C17 1H20 2H20 3H20 CONECT N2 3 C18 1H2N 2H2N CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H1 1 N1 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H2N 1 N2 CONECT 2H2N 1 N2 END HET TF3 50 HETNAM TF3 N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL) HETNAM 2 TF3 OXY]PHENYL} ACETAMIDE FORMUL TF3 C20 H25 N2 O2 CL1 RESIDUE TF4 8 CONECT C1 4 C CL2 CL1 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 O2 CL2 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 O2 F3 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 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 OA CG 1HD 2HD CONECT OXT 1 C CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT HA 1 CA CONECT HB 1 OB END HET TFB 16 HETNAM TFB TETRAHYDROFURAN-2-CARBOXYLIC ACID FORMUL TFB C5 H8 O3 RESIDUE TFC 35 CONECT C1 41H1 2H1 3H1 C2 CONECT C2 4 C1 1H2 2H2 C3 CONECT C3 4 C2 1H3 2H3 C4 CONECT C4 4 C3 1H4 2H4 C5 CONECT C5 4 C4 1H5 2H5 C6 CONECT C6 4 C5 1H6 2H6 C7 CONECT C7 4 C6 1H7 2H7 C8 CONECT C8 4 C7 1H8 2H8 S1 CONECT S1 2 C8 C9 CONECT C9 4 S1 1H9 2H9 C10 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 END HET TFC 35 HETNAM TFC 1,1,1-TRIFLUORO-3-(OCTYLTHIO)ACETONE FORMUL TFC C11 H19 O1 F3 S1 RESIDUE TFE 43 CONECT P 4 O5* O3P O1P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 C5 O4 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 1H5M 2H5M 3H5M CONECT C2* 4 C1* C3* O2* H2* CONECT O2* 2 C2* CB' CONECT CB' 4 O2* CC' 1HB' 2HB' 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* H3T CONECT O3P 2 P 3HOP CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H2* 1 C2* CONECT 1HB' 1 CB' CONECT 2HB' 1 CB' CONECT 2HOP 1 O2P END HET TFE 43 HETNAM TFE 2'-O-[2-(TRIFLUORO)ETHYL] THYMIDINE-5'-MONOPHOSPHATE FORMUL TFE C12 H16 N2 O9 F3 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 1H5 2H5 3H5 CONECT C6 4 C4 1H6 2H6 3H6 CONECT C7 3 C8 N1 O2 CONECT C8 4 C7 N2 1H8 2H8 CONECT C9 3 C10 N2 O3 CONECT C10 3 C9 C11 N4 CONECT C11 3 C10 N3 H11 CONECT C12 3 N2 N3 C13 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 1H19 2H19 3H19 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 1HN5 2HN5 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 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT HN1 1 N1 CONECT HN4 1 N4 CONECT 1HN5 1 N5 CONECT 2HN5 1 N5 END HET TFI 55 HETNAM TFI 2-[5-METHANESULFONYLAMINO-2-(4-AMINOPHENYL)-6-OXO-1,6- HETNAM 2 TFI DIHYDRO-1-PYRIMIDINYL]-N-(3,3,3-TRIFLUORO-1-ISOPROPYL- HETNAM 3 TFI 2-OXOPROPYL)ACETAMIDE FORMUL TFI C19 H22 N5 O5 F3 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 1H5 2H5 3H5 CONECT C6 4 C4 1H6 2H6 3H6 CONECT C7 3 C8 N1 O2 CONECT C8 4 C7 N2 1H8 2H8 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 1H20 2H20 3H20 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 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 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 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 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, HETNAM 2 TFK 3,3-TRIFLUORO-1-(1-METHYLETHYL)-2-OXOPHENYL]-1(2H)- HETNAM 3 TFK PYRIDINE ACETAMIDE FORMUL TFK C20 H23 N4 O5 F3 S1 RESIDUE TFM 27 CONECT N1 3 C 1HN1 2HN1 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 1H2 CONECT C3 3 C2 C4 1H3 CONECT C4 3 C3 C5 CM CONECT C5 3 C4 C6 1H5 CONECT C6 3 C1 C5 1H6 CONECT C1' 4 S C2' 1H1' 2H1' CONECT C2' 4 C1' 1H2' 2H2' 3H2' CONECT 1H2 1 C2 CONECT 1H3 1 C3 CONECT CM 4 C4 F1 F2 F3 CONECT F1 1 CM CONECT F2 1 CM CONECT F3 1 CM CONECT 1H5 1 C5 CONECT 1H6 1 C6 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 3H2' 1 C2' END HET TFM 27 HETNAM TFM S-ETHYL-N-[4-(TRIFLUOROMETHYL)PHENYL]ISOTHIOUREA FORMUL TFM C10 H11 N2 F3 S1 RESIDUE TFO 33 CONECT P 4 C9' O2P O3P O1P CONECT O2P 2 P 2HOP CONECT O1P 1 P CONECT C9' 4 P O9' 1H9' 2H9' CONECT O9' 2 C9' C7' CONECT C8' 4 C7' 1H8' 2H8' 3H8' CONECT C7' 4 O9' C8' C6' H7' CONECT C6' 4 C7' N9 1H6' 2H6' CONECT N9 3 C6' C8 C4 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 N1 C5 N6 CONECT N6 3 C6 1HN6 2HN6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT O3P 2 P 3HOP CONECT 1H8' 1 C8' CONECT 2H8' 1 C8' CONECT 3H8' 1 C8' CONECT H7' 1 C7' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT 1H9' 1 C9' CONECT 2H9' 1 C9' CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P END HET TFO 33 HETSYN TFO TENOFOVIR HETNAM TFO [2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY] HETNAM 2 TFO METHYLPHOSPHONIC 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 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 N2 1H15 2H15 CONECT N2 3 C15 C16 C19 CONECT C16 4 N2 C17 1H16 2H16 CONECT C17 4 C16 N3 1H17 2H17 CONECT N3 3 C17 C18 C20 CONECT C18 4 N3 C19 1H18 2H18 CONECT C19 4 N2 C18 1H19 2H19 CONECT C20 4 N3 1H20 2H20 3H20 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 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 END HET TFP 52 HETNAM TFP 10-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPYL]-2- HETNAM 2 TFP TRIFLUOROMETHYL-10H-PHENOTHIAZINE FORMUL TFP C21 H24 N3 F3 S1 RESIDUE TFT 33 CONECT P 4 O1P O2P O3T O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP 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 1H5M 2H5M 3H5M CONECT C2T 4 C1T C3T O2T CH2T CONECT C4T 4 O4T C3T 1H4T 2H4T CONECT O4T 2 C4T C1T CONECT C1T 4 N1 C2T O4T CH1T CONECT C3T 4 O3T C2T C4T CH3T CONECT O2T 2 C2T H2T CONECT O3P 2 P 3HOP CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT CH3T 1 C3T CONECT CH2T 1 C2T CONECT H2T 1 O2T CONECT 1H4T 1 C4T CONECT 2H4T 1 C4T CONECT CH1T 1 C1T CONECT H6 1 C6 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT H3 1 N3 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 1H34 2H34 3H34 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 1HC9 2HC9 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 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 1H20 2H20 3H20 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 1H23 2H23 3H23 CONECT C24 3 C22 C25 H24 CONECT C25 4 C24 1H25 2H25 3H25 CONECT C4 3 C3 C26 C5 CONECT C26 4 C4 1H26 2H26 3H26 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 1H31 2H31 3H31 CONECT O9 2 C10 C32 CONECT C32 3 O9 O10 C33 CONECT O10 1 C32 CONECT C33 4 C32 1H33 2H33 3H33 CONECT O7 2 C8 C27 CONECT C27 3 O7 O8 C28 CONECT O8 1 C27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 4 C29 1H30 2H30 3H30 CONECT O6 2 C7 HO6 CONECT O11 2 C11 HO11 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HO6 1 O6 CONECT HC8 1 C8 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT HO11 1 O11 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 END HET TG1 96 HETSYN TG1 THAPSINGARGIN HETNAM TG1 OCTANOIC ACID [3S-[3ALPHA, 3ABETA, 4ALPHA, 6BETA, HETNAM 2 TG1 6ABETA, 7BETA, 8ALPHA(Z), 9BALPHA]]-6-(ACETYLOXY)-2,3, HETNAM 3 TG1 -3A,4,5,6,6A,7,8,9B-DECAHYDRO-3,3A-DIHYDROXY-3,6,9- HETNAM 4 TG1 TRIMETHYL-8-[(2-METHYL-1-OXO-2-BUTENYL)OXY]-2-OXO-4- HETNAM 5 TG1 (1-OXOBUTOXY)-AZULENO[4,5-B]FURAN-7-YL ESTER FORMUL TG1 C34 O12 H50 RESIDUE TGF 89 CONECT N1 2 C2 C8A CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 1HA2 2HA2 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 1H7 2H7 CONECT N8 3 C7 C8A H8 CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 1H9 2H9 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 1HB1 2HB1 CONECT CG1 4 CB1 CD1 1HG1 2HG1 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 OE11 1 CD1 CONECT CD1 3 CG1 OE11 NG2 CONECT NG2 3 CD1 CA2 HG2 CONECT CA2 4 NG2 CB2 CT2 HA2 CONECT CB2 4 CA2 CG2 1HB2 2HB2 CONECT CG2 4 CB2 CD2 1HG2 2HG2 CONECT O12 1 CT2 CONECT O22 2 CT2 H22 CONECT CT2 3 CA2 O12 O22 CONECT OE12 1 CD2 CONECT CD2 3 CG2 OE12 NG3 CONECT NG3 3 CD2 CA3 HG3 CONECT CA3 4 NG3 CB3 CT3 HA3 CONECT CB3 4 CA3 CG3 1HB3 2HB3 CONECT CG3 4 CB3 CD3 1HG3 2HG3 CONECT CD3 3 CG3 OE13 OE23 CONECT OE13 1 CD3 CONECT OE23 2 CD3 EH23 CONECT O13 1 CT3 CONECT O23 2 CT3 H23 CONECT CT3 3 CA3 O13 O23 CONECT 1HA2 1 NA2 CONECT 2HA2 1 NA2 CONECT H3 1 N3 CONECT H8 1 N8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H6 1 C6 CONECT H5A 1 C5A CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H10 1 N10 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HG1 1 NG1 CONECT HA1 1 CA1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT H21 1 O21 CONECT HG2 1 NG2 CONECT HA2 1 CA2 CONECT H22 1 O22 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT HG3 1 NG3 CONECT HA3 1 CA3 CONECT H23 1 O23 CONECT 1HB3 1 CB3 CONECT 2HB3 1 CB3 CONECT 1HG3 1 CG3 CONECT 2HG3 1 CG3 CONECT EH23 1OE23 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- HETNAM 2 TGF HEXAHYDRO-PTERIDIN-6-YLMETHYL)-AMINO]-BENZOYLAMINO}-4- HETNAM 3 TGF CARBOXY-BUTYRYLAMINO)-4-CARBOXY-BUTYRYLAMINO]- HETNAM 4 TGF 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 CB1 HA1 NN1 CONECT NN1 3 CA1 1HN1 2HN1 CONECT CB1 4 CA1 CG1 1HB1 2HB1 CONECT CG1 4 CB1 1HG1 2HG1 CD1 CONECT CD1 3 CG1 NN2 OE1 CONECT OE1 1 CD1 CONECT NN2 3 CD1 HN2 CA2 CONECT CA2 4NN2 CB2 HA2 CO2 CONECT CO2 3 CA2 OC2 NN3 CONECT OC2 1 CO2 CONECT NN3 3 CO2 HN3 CA3 CONECT CA3 4NN3 1HA3 2HA3 CO3 CONECT CO3 3 CA3 OC3 OT3 CONECT OC3 1 CO3 CONECT OT3 2 CO3 HT3 CONECT CB2 4 CA2 SG2 1HB2 2HB2 CONECT SG2 2 CB2 CD2 CONECT CD2 4 SG2 CF2 HD2 CE2 CONECT CE2 3 CD2 OE2 OF2 CONECT OE2 1 CE2 CONECT OF2 2 CE2 HF2 CONECT CF2 4 CD2 CH2 1HF2 2HF2 CONECT CH2 3 CF2 OI2 OJ2 CONECT OI2 1 CH2 CONECT OJ2 2 CH2 HJ2 CONECT HJ2 1 OJ2 CONECT 1HF2 1 CF2 CONECT 2HF2 1 CF2 CONECT HD2 1 CD2 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT HA2 1 CA2 CONECT HN2 1NN2 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT HA1 1 CA1 CONECT 1HN1 1NN1 CONECT 2HN1 1NN1 CONECT HT1 1 OT1 CONECT HN3 1NN3 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT HF2 1 OF2 CONECT HT3 1 OT3 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 1HA2 2HA2 CONECT CA3 4 CA2 CA4 1HA3 2HA3 CONECT CA4 4 CA3 CA5 1HA4 2HA4 CONECT CA5 4 CA4 CA6 1HA5 2HA5 CONECT CA6 4 CA5 CA7 1HA6 2HA6 CONECT CA7 4 CA6 CA8 1HA7 2HA7 CONECT CA8 4 CA7 CA9 1HA8 2HA8 CONECT CA9 4 CA8 C20 1HA9 2HA9 CONECT OA1 1 CA1 CONECT CB1 3 OG2 OB1 CB2 CONECT CB2 4 CB1 1HB2 2HB2 CB3 CONECT CB3 4 CB2 1HB3 2HB3 CB4 CONECT CB4 4 CB3 1HB4 2HB4 CB5 CONECT CB5 4 CB4 1HB5 2HB5 CB6 CONECT CB6 4 CB5 1HB6 2HB6 CB7 CONECT CB7 4 CB6 1HB7 2HB7 CB8 CONECT CB8 4 CB7 1HB8 2HB8 CB9 CONECT CB9 4 CB8 1HB9 2HB9 C10 CONECT C10 4 CB9 1H10 2H10 C11 CONECT C11 4 C10 1H11 2H11 C12 CONECT C12 4 C11 1H12 2H12 C13 CONECT C13 4 C12 1H13 2H13 C14 CONECT C14 4 C13 1H14 2H14 C29 CONECT OB1 1 CB1 CONECT OG1 2 CA1 CG1 CONECT CG1 4 OG1 1HG1 2HG1 CG2 CONECT CG2 4 CG1 HG2 OG2 CG3 CONECT OG2 2 CB1 CG2 CONECT CG3 4 CG2 1HG3 2HG3 OG3 CONECT OG3 2 CG3 CC1 CONECT CC1 3 OG3 OC1 CC2 CONECT CC2 4 CC1 1HC2 2HC2 CC3 CONECT CC3 4 CC2 1HC3 2HC3 CC4 CONECT CC4 4 CC3 1HC4 2HC4 CC5 CONECT CC5 4 CC4 1HC5 2HC5 CC6 CONECT CC6 4 CC5 1HC6 2HC6 CC7 CONECT CC7 4 CC6 1HC7 2HC7 CC8 CONECT CC8 4 CC7 1HC8 2HC8 CC9 CONECT CC9 4 CC8 1HC9 2HC9 C15 CONECT C15 4 CC9 1H15 2H15 C16 CONECT C16 4 C15 1H16 2H16 C17 CONECT C17 4 C16 1H17 2H17 C18 CONECT C18 4 C17 1H18 2H18 C19 CONECT C19 4 C18 1H19 2H19 C33 CONECT OC1 1 CC1 CONECT C20 4 CA9 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 4 C27 1H28 2H28 3H28 CONECT C29 4 C14 1H29 2H29 C30 CONECT C30 4 C29 1H30 2H30 C31 CONECT C31 4 C30 1H31 2H31 C32 CONECT C32 4 C31 1H32 2H32 3H32 CONECT C33 4 C19 1H33 2H33 C34 CONECT C34 4 C33 1H34 2H34 C35 CONECT C35 4 C34 1H35 2H35 C36 CONECT C36 4 C35 1H36 2H36 3H36 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1HA9 1 CA9 CONECT 2HA9 1 CA9 CONECT 1HA8 1 CA8 CONECT 2HA8 1 CA8 CONECT 1HA7 1 CA7 CONECT 2HA7 1 CA7 CONECT 1HA6 1 CA6 CONECT 2HA6 1 CA6 CONECT 1HA5 1 CA5 CONECT 2HA5 1 CA5 CONECT 1HA4 1 CA4 CONECT 2HA4 1 CA4 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT 1HA2 1 CA2 CONECT 2HA2 1 CA2 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT HG2 1 CG2 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 1HB3 1 CB3 CONECT 2HB3 1 CB3 CONECT 1HB4 1 CB4 CONECT 2HB4 1 CB4 CONECT 1HB5 1 CB5 CONECT 2HB5 1 CB5 CONECT 1HB6 1 CB6 CONECT 2HB6 1 CB6 CONECT 1HB7 1 CB7 CONECT 2HB7 1 CB7 CONECT 1HB8 1 CB8 CONECT 2HB8 1 CB8 CONECT 1HB9 1 CB9 CONECT 2HB9 1 CB9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT 1HG3 1 CG3 CONECT 2HG3 1 CG3 CONECT 1HC2 1 CC2 CONECT 2HC2 1 CC2 CONECT 1HC3 1 CC3 CONECT 2HC3 1 CC3 CONECT 1HC4 1 CC4 CONECT 2HC4 1 CC4 CONECT 1HC5 1 CC5 CONECT 2HC5 1 CC5 CONECT 1HC6 1 CC6 CONECT 2HC6 1 CC6 CONECT 1HC7 1 CC7 CONECT 2HC7 1 CC7 CONECT 1HC8 1 CC8 CONECT 2HC8 1 CC8 CONECT 1HC9 1 CC9 CONECT 2HC9 1 CC9 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 END HET TGL 173 HETSYN TGL TRIACYLGLYCEROL HETNAM TGL TRISTEAROYLGLYCEROL FORMUL TGL C57 H110 O6 RESIDUE TGN 45 CONECT C8 4 C6 C29 C10 H8 CONECT C10 4 C8 C18 N12 H10 CONECT N12 3 C10 C24 C14 CONECT C14 4 N12 1H14 2H14 3H14 CONECT C18 4 C10 C21 1H18 2H18 CONECT C21 4 C18 C24 1H21 2H21 CONECT C24 4 N12 C21 C26 H24 CONECT C26 4 C24 C29 1H26 2H26 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 C13 C5 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 O5 O7 CONECT O7 1 C6 CONECT O5 2 C6 C1 CONECT C1 4 O5 1H1 2H1 3H1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H8 1 C8 CONECT H29 1 C29 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H24 1 C24 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H10 1 C10 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT HO3 1 O3 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H5 1 C5 END HET TGN 45 HETNAM TGN 3-(HYDROXY-PHENYL-PHOSPHINOYLOXY)-8-METHYL-8-AZA- HETNAM 2 TGN BICYCLO[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 1H2 2H2 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* 2H2* 1H2* CONECT C5* 4 S5* C4* 1H5* 2H5* 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* H3T CONECT O3P 2 P 3HOP CONECT P 4 S5* O3P O1P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H1 1 N1 CONECT 1H2 1 N2 CONECT 2H2 1 N2 CONECT H3T 1 O3* 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 O6 C7 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 O10 C4 H3 CONECT C4 4 C3 C5 O1 H4 CONECT C5 4 C4 S1 O2 C8 CONECT C6 4 C7 S1 1H6 2H6 CONECT C7 4 C1 C6 O1 C9 CONECT C8 3 C5 N1 O3 CONECT C9 3 C7 O4 O5 CONECT C10 3 C11 O11 O10 CONECT C11 4 C10 1H11 2H11 3H11 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 1HN1 2HN1 CONECT N2 3 C2 1HN2 2HN2 CONECT P1 4 O6 O7 O8 O9 CONECT S1 2 C5 C6 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H3 1 C3 CONECT H2 1 C2 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H1 1 C1 CONECT HO7 1 O7 CONECT HO9 1 O9 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO2 1 O2 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H4 1 C4 CONECT HO5 1 O5 END HET TGT 43 HETSYN TGT (1R,4R,5R,6R,7S,8R)-6-ACETOXY-7-AMINO-4-CARBAMOYL-4- HETSYN 2 TGT HYDROXY-8-(PHOSPHONOOXY)-9-OXA-3-THIABICYCLO[3.3.1] HETSYN 3 TGT NONANE-1-CARBOXYLIC ACID HETNAM TGT TAGETITOXIN FORMUL TGT C11 H17 N2 O11 P1 S1 RESIDUE TH1 38 CONECT C1 4 O5 H1 C7 C2 CONECT C2 4 C1 H2 O2 C3 CONECT O2 2 C2 HO2 CONECT C3 4 C2 H3 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H4 O4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 H5 O5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 1H6 2H6 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 H9 C10 CONECT C10 3 C9 C11 C14 CONECT C11 3 C10 H11 C12 CONECT C12 3 C11 H12 C13 CONECT C13 3 C8 C12 S1 CONECT S1 2 C7 C13 CONECT C14 4 C10 1H14 2H14 3H14 CONECT HO6 1 O6 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 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 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 61 CONECT C1 4 C2 C10 1H1C 2H1C CONECT C2 4 C1 C3 1H2C 2H2C 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 1H6C 2H6C CONECT C7 4 C6 C8 1H7C 2H7C 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 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C13 C16 O17 H17 CONECT O17 3 C17 C20 HA CONECT C18 4 C13 1H18 2H18 3H18 CONECT C20 3 O17 O20 C22 CONECT O20 1 C20 CONECT C21 4 C22 C23 1H21 2H21 CONECT C22 4 C20 C21 1H22 2H22 CONECT C23 3 C21 O23 O24 CONECT O23 1 C23 CONECT O24 2 C23 H24 CONECT C19 4 C10 1H19 2H19 3H19 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT H4 1 C4 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT HA 1 O17 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H24 1 O24 END HET TH2 61 HETSYN TH2 4-OXO-4-{[(8ALPHA,9BETA,10ALPHA,13ALPHA,14BETA, HETSYN 2 TH2 17ALPHA)-3-OXOANDROST-4-EN-17-YL]OXY}BUTANOIC ACID HETNAM TH2 TESTOSTERONE HEMISUCCINATE FORMUL TH2 C23 H33 O5 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 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C9 C13 1H14 2H14 CONECT N15 3 C10 1HN5 2HN5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1HN5 1 N15 CONECT 2HN5 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 1HN2 2HN2 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 1H7 2H7 CONECT C6 4 C7 C9 N5 H6 CONECT N5 3 C4A C6 H5 CONECT C9 4 C6 C10 O9 H9 CONECT O9 2 C9 HO9 CONECT C10 4 C9 C11 O10 H10 CONECT O10 2 C10 HO1 CONECT C11 4 C10 1H11 2H11 3H11 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H3 1 N3 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 N8 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT HO1 1 O10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H5 1 N5 CONECT H6 1 C6 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 CA CN HN CONECT CN 3 N ON CM CONECT ON 1 CN CONECT CM 4 CN 1HM 2HM 3HM CONECT CA 4 N CB C HA CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB HG1 CONECT CG2 4 CB 1HG2 2HG2 3HG2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN 1 N CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM CONECT HA 1 CA CONECT HB 1 CB CONECT HG1 1 OG1 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 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' 1HM2 2HM2 3HM2 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' 1H4' 2H4' CONECT C5' 3 C4' C6' C7' CONECT C6' 3 N1' C5' H6' CONECT C7' 4 C5' N3 1H7' 2H7' 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 1HM4 2HM4 3HM4 CONECT C6 4 C5 C7 1H6C 2H6C CONECT C7 4 C6 O7 1H7C 2H7C 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 1H9C 2H9C CONECT O10 2 C9 H10 CONECT H6' 1 C6' CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT 1H4' 1 N4' CONECT 2H4' 1 N4' CONECT 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 1HM4 1 CM4 CONECT 2HM4 1 CM4 CONECT 3HM4 1 CM4 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT H9 1 O9 CONECT H10 1 O10 CONECT HO1A 1 O1A CONECT HO2B 1 O2B CONECT HO3B 1 O3B 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- HETNAM 2 THD DIHYDROXYETHYL)-4-METHYL-1,3-THIAZOL-3-IUM-5-YL]ETHYL HETNAM 3 THD TRIHYDROGEN DIPHOSPHATE FORMUL THD C14 H22 N4 O9 P2 S1 RESIDUE THE 16 CONECT C1 4 C2 O1 1H1 2H1 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 1H1 1 C1 CONECT 2H1 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 1HN2 2HN2 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 1H9 2H9 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 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD 2HOE CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT CP1 4 N5 O3 1HCP 2HCP CONECT O3 2 CP1 HO3 CONECT HN1 1 N1 CONECT 1HN2 1 NA2 CONECT 2HN2 1 NA2 CONECT H7 1 C7 CONECT H6 1 C6 CONECT 1H9 1 C9 CONECT 2H9 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 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 2HOE 1 OE2 CONECT HO2 1 O2 CONECT 1HCP 1 CP1 CONECT 2HCP 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 1HC7 2HC7 CONECT C6 4 C7 N5 C9 HC6 CONECT N5 3 C4A C6 HN5 CONECT C9 4 C6 N10 1HC9 2HC9 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' 1HC6 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 1HCB 2HCB CONECT CG 4 CB CD 1HCG 2HCG 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 1HN2 2HN2 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT HN8 1 N8 CONECT HC6 1 C6 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT H10 1 N10 CONECT HC2 1 C2' CONECT HC3 1 C3' CONECT HC5 1 C5' CONECT 1HC6 1 C6' CONECT HN 1 N CONECT HCA 1 CA CONECT HX2 1 OX2 CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT 1HCG 1 CG CONECT 2HCG 1 CG CONECT HE2 1 OE2 END HET THG 55 HETNAM THG (6S)-5,6,7,8-TETRAHYDROFOLATE FORMUL THG C19 H23 N7 O6 RESIDUE THH 58 CONECT OE1 2 HE1 CD CONECT CD 3 OE1 OE2 CG CONECT OE2 1 CD CONECT CG 4 CD 1HG 2HG CB CONECT CB 4 CG 1HB 2HB CA CONECT CA 4 CB HA N CT CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT N 3 CA HN C CONECT C 3 N O C12 CONECT O 1 C CONECT C12 3 C C17 C13 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 H10 C9 CONECT C9 4 N10 1H9 2H9 C6 CONECT C6 4 C9 H6 N5 C7 CONECT C7 4 C6 N8 1H7 2H7 CONECT N8 3 C7 C8A HN8 CONECT C8A 3 N8 C4A N1 CONECT N1 2 C8A C2 CONECT C4A 3 C8A N5 C4 CONECT N5 3 C6 C4A C11 CONECT C11 4 N5 1H11 2H11 3H11 CONECT C4 3 C4A N3 O4 CONECT O4 2 C4 HO4 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 NA2 CONECT NA2 3 C2 1HA2 2HA2 CONECT HE1 1 OE1 CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HA 1 CA CONECT HN 1 N CONECT H17 1 C17 CONECT H16 1 C16 CONECT H10 1 N10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H6 1 C6 CONECT HO4 1 O4 CONECT 1HA2 1 NA2 CONECT 2HA2 1 NA2 CONECT HN8 1 N8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H14 1 C14 CONECT H13 1 C13 CONECT HO2 1 O2 END HET THH 58 HETSYN THH 5-METHYLTETRAHYDROFOLATE HETNAM THH N-[4-({[(6S)-2-AMINO-4-HYDROXY-5-METHYL-5,6,7,8- HETNAM 2 THH TETRAHYDROPTERIDIN-6-YL]METHYL}AMINO)BENZOYL]-L- HETNAM 3 THH GLUTAMIC ACID FORMUL THH C20 H25 N7 O6 RESIDUE THI 32 CONECT S1 2 C2 C12 CONECT C2 4 S1 C3 1H2 2H2 CONECT C3 4 C2 N4 1H3 2H3 CONECT N4 3 C3 C5 C12 CONECT C5 3 N4 C6 O5 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 C20 O19 CONECT O19 2 C4 HO9 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 N1 C5 1H6 2H6 CONECT C7 4 N1 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 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 C16 F18 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 C24 CL6 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 1H52 2H52 CONECT C55 4 C52 S58 1H55 2H55 CONECT S58 2 C10 C55 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT HO9 1 O19 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 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 1H52 1 C52 CONECT 2H52 1 C52 CONECT 1H55 1 C55 CONECT 2H55 1 C55 END HET THK 56 HETNAM THK 4-(4-CHLORO-PHENYL)-1-{3-[2-(4-FLUORO-PHENYL)-[1,3] HETNAM 2 THK DITHIOLAN-2-YL]-PROPYL}-PIPERIDIN-4-OL FORMUL THK C23 H27 N1 O1 CL1 F1 S2 RESIDUE THL 55 CONECT N 3 CA HN C CONECT CA 4 N CB HA CT CONECT C 3 N O C11 CONECT O 1 C CONECT C4 3 N3 C4A O4 CONECT O4 1 C4 CONECT C4A 3 C4 N5 C8A CONECT N5 3 C4A C6 HN5 CONECT C6 4 N5 C9 H6 C7 CONECT C7 4 C6 N8 1H7 2H7 CONECT N8 3 C7 C8A HN8 CONECT C8A 3 C4A N8 N1 CONECT C9 4 C6 N10 1H9 2H9 CONECT N10 3 C9 C14 H10 CONECT C11 3 C C16 C12 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 1HA2 2HA2 CONECT N3 2 C4 C2 CONECT N1 3 C8A HN1 C2 CONECT C2 3 NA2 N3 N1 CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG 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 HE1 1 OE1 CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HA 1 CA CONECT HN 1 N CONECT H16 1 C16 CONECT H15 1 C15 CONECT H10 1 N10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H6 1 C6 CONECT HN5 1 N5 CONECT HN1 1 N1 CONECT 1HA2 1 NA2 CONECT 2HA2 1 NA2 CONECT HN8 1 N8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H13 1 C13 CONECT H12 1 C12 CONECT HO2 1 O2 END HET THL 55 HETSYN THL TETRAHYDROFOLIC ACID; TETRAHYDROFOLATE; 5,6,7,8- HETSYN 2 THL TETRAHYDROFOLIC ACID HETNAM THL N-[4-({[(6S)-2-AMINO-4-OXO-1,4,5,6,7,8- HETNAM 2 THL HEXAHYDROPTERIDIN-6-YL]METHYL}AMINO)BENZOYL]-L- HETNAM 3 THL GLUTAMIC ACID FORMUL THL C19 H23 N7 O6 RESIDUE THM 31 CONECT O5* 2 C5* *HO5 CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* O4* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* *HO3 CONECT C2* 4 C3* C1* 1H2* 2H2* 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 C5M CONECT C5M 4 C5 1HM5 2HM5 3HM5 CONECT C6 3 N1 C5 H6 CONECT *HO5 1 O5* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT HN3 1 N3 CONECT 1HM5 1 C5M CONECT 2HM5 1 C5M CONECT 3HM5 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 1H2 2H2 CONECT C3 3 C2 C3' C4 CONECT C3' 3 C3 1H3' 2H3' 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 1H13 2H13 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 H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H10 1 N10 CONECT H7 1 C7 CONECT H4 1 C4 CONECT HO9 1 O9B CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HO4 1 O4A CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' END HET THN 37 HETSYN THN HYDROLYZED CEPHALOTHIN HETNAM THN 2-[CARBOXY-(2-THIOPHEN-2-YL-ACETYLAMINO)-METHYL]-5- HETNAM 2 THN METHYLENE-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC HETNAM 3 THN ACID FORMUL THN C14 H14 N2 O5 S2 RESIDUE THO 18 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA OG1 CG2 HB CONECT CG2 4 CB 1HG2 2HG2 3HG2 CONECT OG1 2 CB HG1 CONECT C 4 CA O 1H 2H CONECT O 2 C HO CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 1 CG2 CONECT HG1 1 OG1 CONECT 1H 1 C CONECT 2H 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 5HOP CONECT O6P 2 P2 6HOP CONECT P1 4 O1P O2P O3P O3* CONECT O1P 1 P1 CONECT O2P 2 P1 2HOP CONECT O3P 2 P1 3HOP CONECT O5* 2 P2 C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* O4* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 P1 C3* CONECT C2* 4 C3* C1* 1H2* 2H2* 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 C5M CONECT C5M 4 C5 1H5 2H5 3H5 CONECT C6 3 N1 C5 H6 CONECT 5HOP 1 O5P CONECT 6HOP 1 O6P CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H3 1 N3 CONECT 1H5 1 C5M CONECT 2H5 1 C5M CONECT 3H5 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 1H1 CONECT S1 2 C1 C2 CONECT C2 3 S1 C3 C4 CONECT C3 3 N1 C2 CM3 CONECT CM3 4 C3 1HM3 2HM3 3HM3 CONECT C4 4 C2 C5 1HC4 2HC4 CONECT C5 4 C4 O7 1HC5 2HC5 CONECT O7 2 C5 P CONECT P 4 O7 O8 O9 O10 CONECT O8 1 P CONECT O9 2 P 1H9 CONECT O10 2 P 1H10 CONECT 1H1 1 C1 CONECT 1HM3 1 CM3 CONECT 2HM3 1 CM3 CONECT 3HM3 1 CM3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 1H10 1 O10 CONECT 1H9 1 O9 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 HN2 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 1HG2 2HG2 3HG2 CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG1 1 OG1 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 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 O5* O1P S2P S3P CONECT O1P 1 P CONECT S2P 2 P 2HSP CONECT S3P 2 P 3HSP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* O4* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* *HO3 CONECT C2* 4 C3* C1* 1H2* 2H2* 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 C5M CONECT C5M 4 C5 1HM5 2HM5 3HM5 CONECT C6 3 N1 C5 H6 CONECT 2HSP 1 S2P CONECT 3HSP 1 S3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT HN3 1 N3 CONECT 1HM5 1 C5M CONECT 2HM5 1 C5M CONECT 3HM5 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 1HC1 2HC1 3HC1 CONECT C2 3 C1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 1HN3 CONECT C4 4 N3 C5 1HC4 2HC4 CONECT C5 4 C4 S6 1HC5 2HC5 CONECT S6 2 C5 C7 CONECT C7 3 S6 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 C9 1HC8 2HC8 CONECT C9 4 C8 C10 1HC9 2HC9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 1H22 2H22 3H22 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 3HC1 1 C1 CONECT 1HN3 1 N3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 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 1H5 2H5 CONECT C6 4 N1 C5 1H6 2H6 CONECT C1* 4 N1 C2* O4* H1* CONECT C2* 4 C1* C3* 1H2* 2H2* 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* 1H5* 2H5* CONECT O5* 2 C5* *HO5 CONECT HN3 1 N3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 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 1H5B 2H5B CONECT C5A 4 C5B C5 1H5A 2H5A CONECT C5 3 C5A C4 S1 CONECT C4 3 C5 C4A N3 CONECT C4A 4 C4 1H4A 2H4A 3H4A 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 1H10 2H10 3H10 CONECT C11 4 C9 1H11 2H11 3H11 CONECT N3 3 C4 C2 C35 CONECT C35 4 N3 C5* 1H35 2H35 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* 1H2A 2H2A 3H2A CONECT N3* 2 C2* C4* CONECT C4* 3 C5* N3* N4* CONECT N4* 3 C4* 1H4* 2H4* CONECT 1H5B 1 C5B CONECT 2H5B 1 C5B CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 3H4A 1 C4A CONECT H9 1 O9 CONECT HA 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT H6* 1 C6* CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT 1H4* 1 N4* CONECT 2H4* 1 N4* CONECT H1A 1 O1A CONECT H2B 1 O2B CONECT H3B 1 O3B 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 C9 H10 C12 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 1H5A 2H5A CONECT C5B 4 C5A O5G 1H5B 2H5B 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 1H4A 2H4A 3H4A CONECT N3 3 C2 C4 C35 CONECT C35 4 N3 C5* 1H35 2H35 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* 1H2A 2H2A 3H2A CONECT N3* 2 C2* C4* CONECT C4* 3 C5* N3* N4* CONECT N4* 3 C4* 1H4* 2H4* 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 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 1H5B 1 C5B CONECT 2H5B 1 C5B CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 3H4A 1 C4A CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT H6* 1 C6* CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT 1H4* 1 N4* CONECT 2H4* 1 N4* CONECT H2A 1 O2A CONECT H2B 1 O2B CONECT H3B 1 O3B 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 O4* H1* N1 C2* CONECT C10 4 C11 1H10 2H10 C9 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 N4 1H12 2H12 CONECT C13 3 C14 O6 N4 CONECT C14 3 C13 N5 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C21 C17 CONECT C17 3 C16 C18 N5 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C2 3 N1 O2 N3 CONECT C2* 4 C1* 1H2* 2H2* C3* CONECT C20 3 C19 N6 C21 CONECT C21 3 C16 C20 C22 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 1H23 2H23 N6 CONECT C24 3 C25 O7 N6 CONECT C25 3 C24 N7 C26 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C32 C28 CONECT C28 3 C27 C29 N7 CONECT C29 3 C28 C30 H29 CONECT C3* 4 C2* C4* H3* O3* CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 N8 C32 CONECT C32 3 C27 C31 C33 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C33 1H34 2H34 N8 CONECT C35 3 C36 O8 N8 CONECT C36 3 C35 N9 C37 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C43 C39 CONECT C39 3 C38 C40 N9 CONECT C4 3 N3 O4 C5 CONECT C4* 4 C3* C5* H4* O4* CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 N10 C43 CONECT C43 3 C38 C42 C44 CONECT C44 4 C43 C45 1H44 2H44 CONECT C45 4 C44 1H45 2H45 N10 CONECT C46 3 N15 O9 N10 CONECT C5 3 C4 C6 C5M CONECT C5* 4 C4* O5* 1H5* 2H5* CONECT C5M 4 C5 1H5M 2H5M 3H5M CONECT C6 3 C5 N1 H6 CONECT C7 4 C8 1H7 2H7 O3P CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C10 C8 1H9 2H9 CONECT N1 3 C1* C2 C6 CONECT N10 3 C42 C45 C46 CONECT N15 3 C46 1H15 2H15 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 2HOP CONECT O3* 2 C3* 3HO* 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 H15 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H3 1 N3 CONECT H3* 1 C3* CONECT H30 1 C30 CONECT H37 1 C37 CONECT H4* 1 C4* CONECT H40 1 C40 CONECT H41 1 C41 CONECT H6 1 C6 CONECT HN4 1 N4 CONECT HN5 1 N5 CONECT HN7 1 N7 CONECT HN9 1 N9 CONECT 1H10 1 C10 CONECT 1H11 1 C11 CONECT 1H12 1 C12 CONECT 1H15 1 N15 CONECT 1H2* 1 C2* CONECT 1H22 1 C22 CONECT 1H23 1 C23 CONECT 1H33 1 C33 CONECT 1H34 1 C34 CONECT 1H44 1 C44 CONECT 1H45 1 C45 CONECT 1H5* 1 C5* CONECT 1H5M 1 C5M CONECT 1H7 1 C7 CONECT 1H8 1 C8 CONECT 1H9 1 C9 CONECT 2H10 1 C10 CONECT 2H11 1 C11 CONECT 2H12 1 C12 CONECT 2H15 1 N15 CONECT 2H2* 1 C2* CONECT 2H22 1 C22 CONECT 2H23 1 C23 CONECT 2H33 1 C33 CONECT 2H34 1 C34 CONECT 2H44 1 C44 CONECT 2H45 1 C45 CONECT 2H5* 1 C5* CONECT 2H5M 1 C5M CONECT 2H7 1 C7 CONECT 2H8 1 C8 CONECT 2H9 1 C9 CONECT 3H5M 1 C5M CONECT 2HOP 1 O2P CONECT 3HO* 1 O3* END HET THX 126 HETSYN THX CDPI3 HETNAM THX PHOSPHONIC ACID 6-({6-[6-(6-CARBAMOYL-3,6,7,8- HETNAM 2 THX TETRAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBONYL)-3,6,7,8- HETNAM 3 THX TETRAHYDRO-3,6-DIAZA-AS-INDOCENE-2-CARBONYL]-3,6,7,8- HETNAM 4 THX TETRAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBONL}-AMINO)- HETNAM 5 THX HEXYL ESTER 5-(5-METHYL-2,4-DIOXO-3,4-DIHYDRO-2H- HETNAM 6 THX PYRIMIDIN-1-YL)-TETRAHYDRO-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 1H5B 2H5B CONECT C5A 4 C5B C5 1H5A 2H5A CONECT C5 3 C5A C4 S1 CONECT C4 3 C5 C4A N3 CONECT C4A 4 C4 1H4A 2H4A 3H4A 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 1H11 2H11 3H11 CONECT C10 4 C9 C12 1H10 2H10 CONECT C12 4 C10 1H12 2H12 3H12 CONECT N3 3 C4 C2 C35 CONECT C35 4 N3 C5* 1H35 2H35 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* 1H2A 2H2A 3H2A CONECT N3* 2 C2* C4* CONECT C4* 3 C5* N3* N4* CONECT N4* 3 C4* 1H4* 2H4* CONECT 1H5B 1 C5B CONECT 2H5B 1 C5B CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 3H4A 1 C4A CONECT H9 1 O9 CONECT HA 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT H6* 1 C6* CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT 1H4* 1 N4* CONECT 2H4* 1 N4* CONECT H2B 1 O2B CONECT H3B 1 O3B CONECT H3A 1 O2A 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 1HB1 2HB1 CONECT CG1 4 CB1 CD1 1HG1 2HG1 CONECT CD1 4 CG1 CE1 1HD1 2HD1 CONECT CE1 4 CD1 CF1 1HE1 2HE1 CONECT CF1 4 CE1 1HF1 2HF1 3HF1 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 1HB2 2HB2 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 1HB3 2HB3 3HB3 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT OXT 2 C3 HXT CONECT HS 1 SG CONECT HA1 1 CA1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 1HE1 1 CE1 CONECT 2HE1 1 CE1 CONECT 1HF1 1 CF1 CONECT 2HF1 1 CF1 CONECT 3HF1 1 CF1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT HD3 1 CD3 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HE4 1 CE4 CONECT HD4 1 CD4 CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT 1HB3 1 CB3 CONECT 2HB3 1 CB3 CONECT 3HB3 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 1HB1 2HB1 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 1HB2 2HB2 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 1HB3 2HB3 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 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ1 1 CZ1 CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT HD3 1 CD3 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HE4 1 CE4 CONECT HD4 1 CD4 CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT 1HB3 1 CB3 CONECT 2HB3 1 CB3 CONECT HD5 1 CD5 CONECT HE5 1 CE5 CONECT HO 1 OH CONECT HE6 1 CE6 CONECT HD6 1 CD6 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 1HB1 2HB1 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 1HA2 2HA2 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 1HB3 2HB3 CONECT CG3 4 CD3 CB3 1HG3 2HG3 CONECT CG4 3 CD3 CD4 CD5 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 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ1 1 CZ1 CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HN2 1 N2 CONECT 1HA2 1 CA2 CONECT 2HA2 1 CA2 CONECT HA3 1 CA3 CONECT 1HB3 1 CB3 CONECT 2HB3 1 CB3 CONECT 1HG3 1 CG3 CONECT 2HG3 1 CG3 CONECT HD3 1 CD3 CONECT HD5 1 CD5 CONECT HE5 1 CE5 CONECT HZ3 1 CZ3 CONECT HE4 1 CE4 CONECT HD4 1 CD4 CONECT HXT 1 OXT END HET TI3 53 HETSYN TI3 RB106 HETNAM TI3 [(2S)-2-SULFANYL-3-PHENYLPROPANOYL]-GLY-(5- HETNAM 2 TI3 PHENYLPROLINE) 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 1HN6 2HN6 CONECT C1* 4 C2 C2* O4* H1* CONECT C2* 4 C1* C3* O2* H2* CONECT O2* 2 C2* *HO2 CONECT C3* 4 C2* C4* O3* H3* CONECT O3* 2 C3* *HO3 CONECT C4* 4 C3* C5* O4* H4* CONECT O4* 2 C1* C4* CONECT C5* 4 C4* 1H5* 2H5* 3H5* CONECT H5 1 C5 CONECT 1HN6 1 N6 CONECT 2HN6 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3H5* 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 1H2 2H2 CONECT C3 4 C2 N4 C14 H3 CONECT N4 3 C3 C5 C15 CONECT C5 4 N4 C13 1H5 2H5 CONECT C6 3 C7 C13 H6 CONECT C7 3 C6 C8 CL7 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 1H14 2H14 3H14 CONECT C15 4 N4 C16 1H15 2H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C19 CONECT C18 4 C17 1H18 2H18 3H18 CONECT C19 4 C17 1H19 2H19 3H19 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 N10 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H16 1 C16 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 END HET TIB 41 HETNAM TIB 4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9- HETNAM 2 TIB TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE FORMUL TIB C16 H20 N3 CL1 S1 RESIDUE TIH 20 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG 1HB 2HB 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT 1HB 1 CB CONECT 2HB 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 1HC1 2HC1 CONECT C2 4 C1 C3 1HC2 2HC2 CONECT C3 4 C2 C4 C17 HC3 CONECT C4 4 C3 C5 1HC4 2HC4 CONECT C5 4 C4 C6 1HC5 2HC5 CONECT C6 4 C1 C5 1HC6 2HC6 CONECT C17 4 C3 C19 1H17 2H17 CONECT C19 4 C17 N2 1H19 2H19 CONECT N2 3 C19 C25 C38 CONECT C25 4 N2 C26 1H25 2H25 CONECT C26 4 C25 C29 1H26 2H26 CONECT C29 4 C26 C32 1H29 2H29 CONECT C32 4 C29 1H32 2H32 3H32 CONECT C38 4 N2 C40 1H38 2H38 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 1H74 2H74 CONECT C76 4 C74 S1 1H76 2H76 CONECT S1 2 C76 C82 CONECT C82 4 S1 1H82 2H82 3H82 CONECT C7 4 C52 1HC7 2HC7 3HC7 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT HC3 1 C3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 3HC7 1 C7 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT 1H38 1 C38 CONECT 2H38 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 1H74 1 C74 CONECT 2H74 1 C74 CONECT 1H76 1 C76 CONECT 2H76 1 C76 CONECT 1H82 1 C82 CONECT 2H82 1 C82 CONECT 3H82 1 C82 CONECT HN1 1 N1 END HET TIN 84 HETNAM TIN 2-{(5-{[BUTYL-(2-CYCLOHEXYL-ETHYL)-AMINO]-METHYL}-2'- HETNAM 2 TIN METHYL-BIPHENYL-2-CARBONYL)-AMINO]-4-METHYLSULFANYL- HETNAM 3 TIN BUTYRIC ACID FORMUL TIN C32 H46 N2 O3 S1 RESIDUE TIO 32 CONECT SG1 2 HG CB1 CONECT CB1 4 SG1 1HB1 2HB1 CA1 CONECT CA1 4 CB1 1HA1 C CB2 CONECT C 3 CA1 O N CONECT O 1 C CONECT CB2 4 CA1 CG2 1HB2 2HB2 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 1HA2 2HA2 C1 CONECT C1 3 CA2 O1 OH CONECT O1 1 C1 CONECT OH 2 C1 1HOH CONECT HG 1 SG1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HA1 1 CA1 CONECT 1HB2 1 CB2 CONECT 2HB2 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 1HA2 1 CA2 CONECT 2HA2 1 CA2 CONECT 1HOH 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 1H21 2H21 CONECT C20 4 O07 C08 1H20 2H20 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 1H06 2H06 CONECT C05 3 C06 O03 N03 CONECT O03 1 C05 CONECT O04 2 C07 HA CONECT N01 3 C01 1H01 2H01 CONECT N04 3 C08 C09 H04 CONECT N02 3 C02 C03 H02 CONECT C02 4 N02 C29 C01 HB CONECT C29 4 C02 C30 1H29 2H29 CONECT C30 4 C29 C31 C32 H30 CONECT C31 4 C30 1H31 2H31 3H31 CONECT C32 4 C30 1H32 2H32 3H32 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 1H28 2H28 3H28 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 1H18 2H18 3H18 CONECT C19 4 C17 1H19 2H19 3H19 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 H27 1 C27 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H24 1 C24 CONECT H26 1 C26 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H08 1 C08 CONECT H07 1 C07 CONECT H04 1 N04 CONECT 1H06 1 C06 CONECT 2H06 1 C06 CONECT HA 1 O04 CONECT H03 1 N03 CONECT 1H01 1 N01 CONECT 2H01 1 N01 CONECT H02 1 N02 CONECT HB 1 C02 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT HC 1 C04 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT H05 1 N05 CONECT H10 1 C10 CONECT H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 END HET TIT 91 HETNAM TIT N-((3S,4S)-5-[(4-BROMOBENZYL)OXY]-3-HYDROXY-4-{[N- HETNAM 2 TIT (PYRIDIN-2-YLCARBONYL)-L-VALYL]AMINO}PENTANOYL)-L- HETNAM 3 TIT ALANYL-L-LEUCINAMIDE FORMUL TIT C32 H45 N6 O7 BR1 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 1HXT 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 1H22 2H22 3H22 CONECT S5 4 C5 O51 O52 O53 CONECT O51 2 S5 2HXT CONECT O52 1 S5 CONECT O53 1 S5 CONECT 1HXT 1 O11 CONECT 2HXT 1 O51 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 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 1H 2H CONECT CA 4 C CB NT1 HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG 1HD1 2HD1 3HD1 CONECT CD2 4 CG 1HD2 2HD2 3HD2 CONECT NT1 3 CA CT5 NT2 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 1HN 2HN CONECT CI 4 CT6 CJ 1HI 2HI CONECT CJ 4 CI CK 1HJ 2HJ CONECT CK 4 CJ CL 1HK 2HK CONECT CL 2 CK NZ CONECT NZ 3CL 1HNZ 2HNZ CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT HG 1 CG CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 1 CD2 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HA 1 CA CONECT 1H 1 C CONECT 2H 1 C CONECT HO 1 O CONECT HT5 1 CT5 CONECT HT6 1 CT6 CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HI 1 CI CONECT 2HI 1 CI CONECT 1HJ 1 CJ CONECT 2HJ 1 CJ CONECT 1HK 1 CK CONECT 2HK 1 CK CONECT 1HNZ 1 NZ CONECT 2HNZ 1 NZ END HET TKL 44 HETNAM TKL (S)-2-(4-((S)-1,5-DIAMINOPENTYL)-1H-1,2,3-TRIAZOL-1- HETNAM 2 TKL YL)-4-METHYLPENTANOIC ACID FORMUL TKL C12 H25 N5 O1 CL1 RESIDUE TL 1 CONECT TL 0 END HET TL 1 HETNAM TL THALLIUM (I) ION FORMUL TL TL1 1+ RESIDUE TL1 50 CONECT N1 2 HN1 C1 CONECT C1 3 N1 N2 C2 CONECT N2 3 C1 1HN2 2HN2 CONECT C2 3 C1 C3 C20 CONECT C3 3 C2 H3 C4 CONECT C4 3 C3 H4 C5 CONECT C5 3 C4 H5 C6 CONECT C6 3 C5 O1 C20 CONECT O1 2 C6 C7 CONECT C7 4 O1 H7 C8 C19 CONECT C8 4 C7 1H8 2H8 O2 CONECT O2 2 C8 C9 CONECT C9 4 O2 H9 C10 C19 CONECT C10 4 C9 H10 O3 C18 CONECT O3 2 C10 C11 CONECT C11 3 O3 C12 C17 CONECT C12 3 C11 H12 C13 CONECT C13 3 C12 H13 C14 CONECT C14 3 C13 H14 C15 CONECT C15 3 C14 C17 C16 CONECT C16 3 C15 N3 N4 CONECT N3 2 C16 HN3 CONECT N4 3 C16 1HN4 2HN4 CONECT C17 3 C11 C15 H17 CONECT C18 4 C10 1H18 2H18 O4 CONECT O4 2 C18 C19 CONECT C19 4 C7 C9 O4 H19 CONECT C20 3 C2 C6 H20 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT HN3 1 N3 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT 1H18 1 C18 CONECT 2H18 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- HETSYN 2 TL1 SORBITOL HETNAM TL1 2,5-BIS-O-{3-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6- HETNAM 2 TL1 DIANHYDRO-D-GLUCITOL FORMUL TL1 C20 H22 N4 O4 RESIDUE TL2 50 CONECT N 2 HN C1 CONECT C1 3 N N27 C2 CONECT C2 3 C1 C5 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C7 H4 CONECT C5 3 C2 H5 C6 CONECT C6 3 C5 H6 C7 CONECT C7 3 C4 C6 O8 CONECT O8 2 C7 C9 CONECT C9 4 O8 H9 C10 C11 CONECT C10 4 C9 1H10 2H10 O11 CONECT O11 2 C10 C12 CONECT C11 4 C9 O15 C12 H11 CONECT C12 4 O11 C11 H12 C13 CONECT C13 4 C12 H13 O14 C17 CONECT O14 2 C13 C18 CONECT O15 2 C11 C17 CONECT C16 3 C18 H16 C24 CONECT C17 4 C13 O15 1H17 2H17 CONECT C18 3 O14 C16 C20 CONECT C20 3 C18 C26 H20 CONECT C21 3 C26 N22 N23 CONECT N22 2 C21 H22 CONECT N23 3 C21 1H23 2H23 CONECT C24 3 C16 H24 C25 CONECT C25 3 C24 H25 C26 CONECT C26 3 C20 C21 C25 CONECT N27 3 C1 1H27 2H27 CONECT HN 1 N CONECT 1H27 1 N27 CONECT 2H27 1 N27 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H20 1 C20 CONECT H22 1 N22 CONECT 1H23 1 N23 CONECT 2H23 1 N23 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H11 1 C11 CONECT H4 1 C4 CONECT H3 1 C3 END HET TL2 50 HETSYN TL2 2-O-(4'-AMIDINOPHENYL)-5-O-(3''-AMIDINOPHENYL)-1,4:3, HETSYN 2 TL2 6-DIANHYDRO-D-SORBITOL HETNAM TL2 2-O-{4-[AMINO(IMINO)METHYL]PHENYL}-5-O-{3- HETNAM 2 TL2 [AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D- HETNAM 3 TL2 GLUCITOL FORMUL TL2 C20 H22 N4 O4 RESIDUE TL3 50 CONECT N1 2 HN1 C1 CONECT C1 3 N1 N2 C2 CONECT N2 3 C1 1HN2 2HN2 CONECT C2 3 C1 C20 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C19 O1 CONECT O1 2 C5 C6 CONECT C6 4 O1 H6 C7 C18 CONECT C7 4 C6 1H7 2H7 O2 CONECT O2 2 C7 C8 CONECT C8 4 O2 H8 C9 C18 CONECT C9 4 C8 H9 O3 C17 CONECT O3 2 C9 C10 CONECT C10 3 O3 C16 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C15 C14 CONECT C14 3 C13 N3 N4 CONECT N3 2 C14 HN3 CONECT N4 3 C14 1HN4 2HN4 CONECT C15 3 C13 C16 H15 CONECT C16 3 C10 C15 H16 CONECT C17 4 C9 1H17 2H17 O4 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 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H11 1 C11 CONECT HN3 1 N3 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H18 1 C18 CONECT H4 1 C4 CONECT H3 1 C3 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- HETNAM 2 TL3 DIANHYDRO-D-GLUCITOL FORMUL TL3 C20 H22 N4 O4 RESIDUE TL4 50 CONECT C4 3 C2 C28 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C27 O8 CONECT O8 2 C7 C9 CONECT C9 4 O8 H9 C10 C26 CONECT C10 4 C9 1H10 2H10 O11 CONECT O11 2 C10 C12 CONECT C12 4 O11 H12 C13 C26 CONECT C13 4 C12 H13 O14 C24 CONECT O14 2 C13 C15 CONECT C15 3 O14 C16 C23 CONECT C16 3 C15 H16 C17 CONECT C17 3 C16 H17 C18 CONECT C18 3 C17 H18 C19 CONECT C19 3 C18 C23 C20 CONECT C20 3 C19 N21 N22 CONECT N21 2 C20 H21 CONECT N22 3 C20 1H22 2H22 CONECT C23 3 C15 C19 H23 CONECT C24 4 C13 1H24 2H24 O25 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 HN1 C2 CONECT C2 3 C4 N1 N3 CONECT N3 3 C2 1HN3 2HN3 CONECT HN1 1 N1 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H21 1 N21 CONECT 1H22 1 N22 CONECT 2H22 1 N22 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H26 1 C26 CONECT H6 1 C6 CONECT H5 1 C5 END HET TL4 50 HETSYN TL4 2-O-(3'-AMIDINOPHENYL)-5-O-(4''-AMIDINOPHENYL}-1,4:3, HETSYN 2 TL4 6-DIANHYDRO-D-SORBITOL HETNAM TL4 2-O-{3-[AMINO(IMINO)METHYL]PHENYL}-5-O-{4- HETNAM 2 TL4 [AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D- HETNAM 3 TL4 GLUCITOL FORMUL TL4 C20 H22 N4 O4 RESIDUE TL5 31 CONECT O1 1 C1 CONECT C1 3 O1 S1 C2 CONECT C2 3 C1 C9 C3 CONECT C9 4 C2 1H9 2H9 3H9 CONECT S1 2 C1 C4 CONECT C4 4 S1 C5 C10 C3 CONECT C3 3 C2 C4 O2 CONECT O2 2 C3 HO2 CONECT C10 4 C4 1H10 2H10 3H10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C11 CONECT C11 4 C6 1H11 2H11 3H11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C12 H8 CONECT C12 4 C8 1H12 2H12 3H12 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT H8 1 C8 CONECT H7 1 C7 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H5 1 C5 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT HO2 1 O2 END HET TL5 31 HETNAM TL5 (5R)-4-HYDROXY-3,5-DIMETHYL-5-[(1E,3E)-2-METHYLPENTA- HETNAM 2 TL5 1,3-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 C5 C10 C3 CONECT C10 4 C4 1H10 2H10 3H10 CONECT C3 3 C4 C2 O2 CONECT O2 2 C3 HO2 CONECT C2 3 C1 C3 C9 CONECT C9 4 C2 1H9 2H9 3H9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 1H8 2H8 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT HO2 1 O2 END HET TL6 25 HETNAM TL6 (5R)-5-[(1E)-BUTA-1,3-DIENYL]-4-HYDROXY-3,5- HETNAM 2 TL6 DIMETHYLTHIOPHEN-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 H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H11 1 O11 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* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H3 CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* C9* CONECT O3* 2 C3* H3* CONECT C2* 4 C3* O2* H2* C1* CONECT O2* 2 C2* C9* CONECT C1* 4 O4* C2* N1 H1* CONECT N1 3 C1* C6 C2 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 HB C4 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H6 1H5M 2H5M CONECT C6 3 N1 C5 HA CONECT C9* 4 C3* O2* 1H9* 2H9* CONECT H3 1 C4* CONECT H6 1 C5M CONECT H1P 1 O1P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT HA 1 C6 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT HB 1 N3 CONECT H3* 1 O3* CONECT 1H9* 1 C9* CONECT 2H9* 1 C9* CONECT H3P 1 O3P END HET TLB 38 HETNAM TLB 2'-O,3'-C-METHYLENE-ARABINOFURANOSYL-THYMINE-5'- HETNAM 2 TLB MONOPHOSPHATE FORMUL TLB C11 H15 N2 O9 P1 RESIDUE TLC 41 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1H5M 2H5M 3H5M CONECT C2* 4 C1* O2L C3* H2* CONECT O2L 2 C2* C2L CONECT C3L 4 C2L C3* 1H3L 2H3L CONECT C2L 4 O2L C3L 1H2L 2H2L CONECT C3* 4 C4* C2* C3L O3* CONECT O3* 2 C3* H3T CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H2* 1 C2* CONECT H1* 1 C1* CONECT H3T 1 O3* CONECT HN3 1 N3 CONECT H6 1 C6 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT 1H2L 1 C2L CONECT 2H2L 1 C2L CONECT 1H3L 1 C3L CONECT 2H3L 1 C3L 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 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 1H5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 1H7 CONECT C8 3 C7 1H8 2H8 CONECT O1 1 C1 CONECT C9 4 C2 1H9 2H9 3H9 CONECT O2 2 C3 HO2 CONECT C10 4 C4 1H10 2H10 3H10 CONECT C11 4 C6 1H11 2H11 3H11 CONECT HO2 1 O2 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H5 1 C5 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 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 O1P O2P O5* O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* C6* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* N1 H1* C2* CONECT N1 3 C1* C6 C2 CONECT C6 3 N1 H6 C5 CONECT C5 3 C6 C5M C4 CONECT C5M 4 C5 1H5M 2H5M 3H5M CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 H3 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT C3* 4 C4* C2* O3* H3* CONECT C2* 4 C1* C3* O2* 1H2* CONECT O2* 2 C2* C6* CONECT O3* 2 C3* H3T CONECT C6* 4 C4* O2* 1H6* 2H6* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H1* 1 C1* CONECT H6 1 C6 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT H3 1 N3 CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT H3T 1 O3* CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P END HET TLN 38 HETNAM TLN [(1R,3R,4R,7S)-7-HYDROXY-3-(THYMIN-1-YL)-2,5- HETNAM 2 TLN DIOXABICYCLO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN HETNAM 3 TLN 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- HETNAM 2 TLP PYRIDIN-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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 N5 1H4 2H4 CONECT N5 3 C4 C6 C9 CONECT C6 4 N5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 N1 N5 C8 H9 CONECT C1' 4 N1 C2' 1H1' 2H1' CONECT C2' 4 C1' C3' N' H2' CONECT C3' 4 C2' C4' 1H3' 2H3' CONECT C4' 4 C3' C5' CM' H4' CONECT C5' 4 C4' 1H5' 2H5' 3H5' CONECT CM' 4 C4' 1HM' 2HM' 3HM' CONECT N' 3 C2' 1HN' 2HN' CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H9 1 C9 CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT H2' 1 C2' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 3H5' 1 C5' CONECT 1HM' 1 CM' CONECT 2HM' 1 CM' CONECT 3HM' 1 CM' CONECT 1HN' 1 N' CONECT 2HN' 1 N' END HET TLX 43 HETNAM TLX N1-(2-AMINO-4-METHYLPENTYL)OCTAHYDRO-PYRROLO[1,2-A] HETNAM 2 TLX PYRIMIDINE 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 1H61 2H61 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 1H62 2H62 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 1H63 2H63 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 1H64 2H64 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 1H65 2H65 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 1H61 1 C61 CONECT 2H61 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 1H62 1 C62 CONECT 2H62 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 1H63 1 C63 CONECT 2H63 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 1H64 1 C64 CONECT 2H64 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 1H65 1 C65 CONECT 2H65 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 1H62 2H62 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 1H63 2H63 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 1H64 2H64 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 1H65 2H65 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 1H66 2H66 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 1H67 2H67 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 1H62 1 C62 CONECT 2H62 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 1H63 1 C63 CONECT 2H63 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 1H64 1 C64 CONECT 2H64 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 1H65 1 C65 CONECT 2H65 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 1H66 1 C66 CONECT 2H66 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 1H67 1 C67 CONECT 2H67 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 1H1 2H1 3H1 CONECT C2 4 N1 1H2 2H2 3H2 CONECT C3 4 N1 1H3 2H3 3H3 CONECT C4 4 N1 1H4 2H4 3H4 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 END HET TMA 17 HETNAM TMA TETRAMETHYLAMMONIUM ION FORMUL TMA C4 H12 N1 1+ RESIDUE TMB 36 CONECT N 3 CN CA CT CONECT CT 4 N 1HCT 2HCT 3HCT CONECT CN 4 N 1HCN 2HCN 3HCN CONECT CA 4 N CB C HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG2 OG1 HB CONECT OG1 2 CB HG1 CONECT CG2 4 CB CD1 CD2 HG2 CONECT CD1 4 CG2 1HD1 2HD1 3HD1 CONECT CD2 4 CG2 CE 1HD2 2HD2 CONECT CE 3 CD2 CZ HE CONECT CZ 3 CE CH HZ CONECT CH 4 CZ 1HH 2HH 3HH CONECT 1HCT 1 CT CONECT 2HCT 1 CT CONECT 3HCT 1 CT CONECT 1HCN 1 CN CONECT 2HCN 1 CN CONECT 3HCN 1 CN CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HG1 1 OG1 CONECT HG2 1 CG2 CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT HE 1 CE CONECT HZ 1 CZ CONECT 1HH 1 CH CONECT 2HH 1 CH CONECT 3HH 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 C12 C15 CONECT C10 4 O18 C1 C14 H10 CONECT C14 4 C10 C17 2H14 1H14 CONECT C17 4 N8 C14 C13 H17 CONECT C13 4 C1 C17 C15 H13 CONECT C15 4 C1 C13 2H15 1H15 CONECT C12 4 O16 C1 2H12 1H12 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 3H3 2H3 1H3 CONECT H16 1 O16 CONECT H18 1 O18 CONECT H5 1 N5 CONECT H10 1 C10 CONECT 2H14 1 C14 CONECT 1H14 1 C14 CONECT H17 1 C17 CONECT H13 1 C13 CONECT 2H15 1 C15 CONECT 1H15 1 C15 CONECT 2H12 1 C12 CONECT 1H12 1 C12 CONECT H2 1 C2 CONECT 3H3 1 C3 CONECT 2H3 1 C3 CONECT 1H3 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]- HETNAM 2 TMC 5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE FORMUL TMC C12 H16 N2 O4 RESIDUE TMD 35 CONECT N 3 CN CA HN CONECT CN 4 N 1HN 2HN 3HN 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 1HD1 2HD1 CONECT CD2 4 CG1 1HD2 2HD2 3HD2 CONECT CE 4 CD1 CZ 1HE 2HE CONECT CZ 4 CE CH 1HZ 2HZ CONECT CH 4 CZ 1HH 2HH 3HH CONECT OG2 2 CB HO2 CONECT CG1 4 CB CD1 CD2 HG1 CONECT HN 1 N CONECT 1HN 1 CN CONECT 2HN 1 CN CONECT 3HN 1 CN CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 1 CD2 CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 1HZ 1 CZ CONECT 2HZ 1 CZ CONECT 1HH 1 CH CONECT 2HH 1 CH CONECT 3HH 1 CH CONECT HO2 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 9 CONECT C1 31H1 2H1 C2 CONECT C2 4 C1 1H2 2H2 C3 CONECT C3 3 C2 1H3 2H3 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 END HET TME 9 HETNAM TME TRIMETHYLENE GROUP FORMUL TME C3 H6 RESIDUE TMF 54 CONECT N1 3 C2 C8A HN1 CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 1HN2 2HN2 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 1H9 2H9 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 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD 2HOE CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT CP1 4 N5 N10 1HCP 2HCP CONECT HN1 1 N1 CONECT 1HN2 1 NA2 CONECT 2HN2 1 NA2 CONECT H7 1 C7 CONECT H6 1 C6 CONECT 1H9 1 C9 CONECT 2H9 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 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 2HOE 1 OE2 CONECT HO2 1 O2 CONECT 1HCP 1 CP1 CONECT 2HCP 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 C1 C6 CONECT N7 2 C2 C9 CONECT C9 3 N7 N8 C10 CONECT C10 3 C9 C14 N11 CONECT C14 3 C10 H14 S13 CONECT S13 2 C14 C12 CONECT C12 3 S13 H12 N11 CONECT N11 2 C10 C12 CONECT N8 3 C9 HN8 C6 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 HN8 1 N8 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H14 1 C14 CONECT H12 1 C12 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 1H6 2H6 CONECT C5 4 C6 C4 C7 H5 CONECT C4 4 C3 C5 1H4 2H4 CONECT C7 4 C1 C5 C8 C9 CONECT C8 4 C7 1H8 2H8 3H8 CONECT C9 4 C7 1H9 2H9 3H9 CONECT C10 4 C2 1H10 2H10 3H10 CONECT H1 1 C1 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 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 CCF CCB 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 CDF CDB 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 HBF 1 CBF CONECT HBE 1 CBE CONECT HBD 1 CBD CONECT HBC 1 CBC CONECT HBB 1 CBB CONECT HAA 1 CAA CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HCF 1 CCF CONECT HCE 1 CCE CONECT HCB 1 CCB CONECT HCC 1 CCC CONECT HDF 1 CDF CONECT HDE 1 CDE CONECT HDD 1 CDD CONECT HDC 1 CDC CONECT HDB 1 CDB END HET TMI 42 HETSYN TMI BIFONAZOLE HETNAM TMI 1-[PHENYL-(4-PHENYLPHENYL)-METHYL]IMIDAZOLE FORMUL TMI C22 H18 N2 RESIDUE TML 12 CONECT CM1 31HM1 2HM1 3HM1 CONECT CM2 31HM2 2HM2 3HM2 CONECT CM3 31HM3 2HM3 3HM3 CONECT 1HM1 1 CM1 CONECT 2HM1 1 CM1 CONECT 3HM1 1 CM1 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT 1HM3 1 CM3 CONECT 2HM3 1 CM3 CONECT 3HM3 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 1H1 2H1 CONECT C2 4 C O2 1H2 2H2 CONECT C3 4 C O3 1H3 2H3 CONECT N 3 C 1HN 2HN CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1HN 1 N CONECT 2HN 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 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* O4* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* *HO3 CONECT C2* 4 C3* C1* 1H2* 2H2* 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 C5M CONECT C5M 4 C5 1H5 2H5 3H5 CONECT C6 3 N1 C5 H6 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT HN3 1 N3 CONECT 1H5 1 C5M CONECT 2H5 1 C5M CONECT 3H5 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 1H9 2H9 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 1H17 2H17 3H17 CONECT O18 2 C13 C21 CONECT O19 2 C14 C22 CONECT O20 2 C15 C23 CONECT C21 4 O18 1H21 2H21 3H21 CONECT C22 4 O19 1H22 2H22 3H22 CONECT C23 4 O20 1H23 2H23 3H23 CONECT N24 3 C2 1HN2 2HN2 CONECT N25 3 C4 1HN5 2HN5 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT HN1 1 N10 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1HN2 1 N24 CONECT 2HN2 1 N24 CONECT 1HN5 1 N25 CONECT 2HN5 1 N25 CONECT HN 1 N1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H16 1 C16 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 1H2 2H2 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 1H6 2H6 3H6 CONECT C7 4 S4 1H7 2H7 3H7 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 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 C3 HE2 C2 CONECT O20 2 C11 C20 CONECT C20 4 O20 HGA HGB HGC CONECT O21 2 C14 C21 CONECT C21 4 O21 H1A H1B H1C CONECT O22 2 C12 C22 CONECT C22 4 O22 HFA HFB HFC CONECT C2 3 C1 HE3 C4 CONECT C3 3 C1 C6 C5 CONECT C4 3 C2 C8 C7 CONECT C5 3 C3 HC4 C9 CONECT C6 3 C3 C10 HC5 CONECT C7 3 C4 C11 HB6 CONECT C8 3 C4 HB7 C12 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 H1 C16 CONECT C16 4 N1 HJB HJA C17 CONECT O1 1 C15 CONECT C17 4 C16 HKA HKB C18 CONECT C18 4 C17 HLB HLA O2 CONECT O2 2 C18 HO2 CONECT H1 1 N1 CONECT HD9 1 C10 CONECT HC5 1 C6 CONECT HC4 1 C5 CONECT HD8 1 C9 CONECT HE2 1 C1 CONECT HE3 1 C2 CONECT HB7 1 C8 CONECT HFA 1 C22 CONECT HFB 1 C22 CONECT HFC 1 C22 CONECT H1A 1 C21 CONECT H1B 1 C21 CONECT H1C 1 C21 CONECT HGA 1 C20 CONECT HGB 1 C20 CONECT HGC 1 C20 CONECT HB6 1 C7 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]- HETNAM 2 TMS BENZAMIDE 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 1H6 2H6 3H6 CONECT C7 4 N3 1H7 2H7 3H7 CONECT C8 4 C4 1H8 2H8 3H8 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 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 N4 N3 S2 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 1H13 2H13 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 1H21 2H21 3H21 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT H17 1 C17 CONECT H15 1 C15 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT HN9 1 N9 CONECT HN4 1 N4 CONECT H6 1 C6 CONECT H16 1 C16 CONECT H18 1 C18 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 1H6 2H6 3H6 CONECT C7 4 C4 1H7 2H7 3H7 CONECT C8 4 C5 1H8 2H8 3H8 CONECT H2 1 C2 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 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 O11 C3 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 HD1 HD2 C8 CONECT C8 4 C7 HC1 HC2 C9 CONECT C9 4 C8 HB1 HB2 C10 CONECT C10 4 C1 C9 HA1 HA2 CONECT O11 2 C2 HH CONECT HH 1 O11 CONECT HE 1 C5 CONECT HF 1 C4 CONECT HG 1 C3 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 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 C14 O18 CONECT O18 1 N17 CONECT C14 3 N17 C15 C13 CONECT C13 3 C14 C11 H13 CONECT C11 3 C13 C10 CL12 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 C7 C4 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 HO5 1 O5 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H13 1 C13 END HET TN2 26 HETNAM TN2 5-CHLORO-2-(2-CHLORO-4-NITROPHENOXY)PHENOL FORMUL TN2 C12 H7 N1 O4 CL2 RESIDUE TN3 31 CONECT CL21 1 C14 CONECT C14 3CL21 C7 C13 CONECT C13 3 C14 C10 H13 CONECT C10 3 C13 C11 C9 CONECT C11 3 C10 N20 O13 CONECT O13 1 C11 CONECT N20 3 C11 C12 H20 CONECT C12 4 N20 1H12 2H12 3H12 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 C4 C6 CONECT C6 3 C5 C1 O8 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 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT H20 1 N20 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 CONECT HO8 1 O8 CONECT H13 1 C13 END HET TN3 31 HETNAM TN3 3-CHLORO-4-(4-CHLORO-2-HYDROXYPHENOXY)-N- HETNAM 2 TN3 METHYLBENZAMIDE FORMUL TN3 C14 H11 N1 O3 CL2 RESIDUE TN4 55 CONECT N42 3 H42 C41 C43 CONECT C41 3 N42 O4A O41 CONECT O4A 1 C41 CONECT O41 2 C41 C4 CONECT C4 4 O41 H4 C5 C3 CONECT C5 4 C4 1H5 2H5 C6 CONECT C6 4 C5 1H6 2H6 C1 CONECT C1 4 C6 O11 C11 C2 CONECT O11 2 C1 C11 CONECT C11 4 C1 O11 1H11 2H11 CONECT C2 4 C1 H2 C3 C21 CONECT C3 4 C4 C2 H3 O31 CONECT O31 2 C3 C31 CONECT C31 4 O31 1H31 2H31 3H31 CONECT C21 4 C2 O2A C22 C2A CONECT O2A 2 C21 C22 CONECT C22 4 C21 O2A H22 C23 CONECT C23 4 C22 1H23 2H23 C24 CONECT C24 3 C23 H24 C25 CONECT C25 3 C24 C2B C2C CONECT C2B 4 C25 1H2B 2H2B 3H2B CONECT C2C 4 C25 1H2C 2H2C 3H2C CONECT C2A 4 C21 1H2A 2H2A 3H2A CONECT C43 3 N42 O4B C44 CONECT O4B 1 C43 CONECT C44 4 C43 1H44 2H44 CL4 CONECT CL4 1 C44 CONECT H42 1 N42 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H2 1 C2 CONECT H3 1 C3 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H24 1 C24 CONECT 1H2B 1 C2B CONECT 2H2B 1 C2B CONECT 3H2B 1 C2B CONECT 1H2C 1 C2C CONECT 2H2C 1 C2C CONECT 3H2C 1 C2C CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT 1H44 1 C44 CONECT 2H44 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- HETNAM 3 TN4 OXASPIRO[2.5]OCT-6-YL ESTER FORMUL TN4 C19 H28 N1 O6 CL1 RESIDUE TN5 26 CONECT CL13 1 C12 CONECT C12 3CL13 C11 C7 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 O1 C8 CONECT C8 3 C9 C7 O2 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 1HN1 2HN1 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 CL14 CONECT CL14 1 C2 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H7 1 C7 CONECT HO2 1 O2 CONECT H3 1 C3 END HET TN5 26 HETNAM TN5 2-(4-AMINO-2-CHLOROPHENOXY)-5-CHLOROPHENOL FORMUL TN5 C12 H9 N1 O2 CL2 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 1HN 2HN CONECT CB 4 CA SG 1HB 2HB 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 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 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 1H11 2H11 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 1HN2 2HN2 CONECT O6 1 C19 CONECT N1 3 C15 C20 C21 CONECT C20 4 N1 1H20 2H20 3H20 CONECT C21 4 N1 1H21 2H21 3H21 CONECT HC1 1 C1 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT HC12 1 C12 CONECT HC15 1 C15 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET TNC 49 HETSYN TNC DEHYDRATED SANCYCLINE HETNAM TNC 4-DIMETHYLAMINO-1,10,11,12-TETRAHYDROXY-3-OXO-3,4,4A, HETNAM 2 TNC 5-TETRAHYDRO-NAPHTHACENE-2-CARBOXYLIC ACID AMIDE FORMUL TNC C21 H20 N2 O6 RESIDUE TND 73 CONECT C5* 4 C4* O5* 1H5* 2H5* 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 1H2 2H2 CONECT C10 3 C9 C5 C4 CONECT C5 3 C6 C10 H5 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C10 C3 1H4 2H4 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 1H2M 2H2M 3H2M 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 1H1M 2H1M 3H1M CONECT O5* 2 C5* *HO5 CONECT 1H1M 1 C1M CONECT 2H1M 1 C1M CONECT 3H1M 1 C1M CONECT 1H2M 1 C2M CONECT 2H2M 1 C2M CONECT 3H2M 1 C2M CONECT *HN2 1 N2* CONECT *HO3 1 O3* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT *HO5 1 O5* CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H1B 1 C1B CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H8A 1 C8A CONECT H2A 1 C2A CONECT H6A 1 N6A CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 END HET TND 73 HETNAM TND N-1,2,3,4-TETRAHYDRONAPHTH-1-YL-2'-[3,5- HETNAM 2 TND DIMETHOXYBENZAMIDO]-2'-DEOXY-ADENOSINE FORMUL TND C29 H32 N6 O6 RESIDUE TNE 23 CONECT C1 4 C2 C7 N8 H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 N8 H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C1 C6 1H7 2H7 CONECT N8 3 C1 C5 C9 CONECT C9 4 N8 1H9 2H9 3H9 CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 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 H1 1 O1 CONECT H3 1 C3 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 N10 O9 CONECT O9 1 C9 CONECT N10 3 C9 C11 HN1 CONECT C11 3 N10 C12 O11 CONECT O11 1 C11 CONECT C12 3 C7 C11 C14 CONECT C13 4 C1 C7 1H13 2H13 CONECT C14 4 C12 C15 C16 H14 CONECT C15 4 C14 1H15 2H15 3H15 CONECT C16 4 C14 1H16 2H16 3H16 CONECT C17 4 N8 O17 1H17 2H17 CONECT O17 2 C17 C18 CONECT C18 4 O17 C19 1H18 2H18 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 1H13 1 C13 CONECT 2H13 1 C13 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 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 C2 C6 C7 CONECT C7 4 C1 1H7C 2H7C 3H7C 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 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 3H7C 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 1H15 2H15 3H15 CONECT C16 4 C5 1H16 2H16 3H16 CONECT C17 4 C6 1H17 2H17 3H17 CONECT C18 4 C8 1H18 2H18 3H18 CONECT C19 4 N10 1H19 2H19 3H19 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 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 OB 2 C HB CONECT C 3 OB OA CA CONECT OA 1 C CONECT CA 4 C N CB HCA CONECT N 3 CA 1HN 2HN CONECT CB 4 CA O1 1HCB 2HCB 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 1HC8 2HC8 3HC8 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 1HC6 2HC6 CONECT O6 2 C6 HO6 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HCA 1 CA CONECT HB 1 OB CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT HO6 1 O6 CONECT HN2 1 N2 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 3HC8 1 C8 END HET TNR 41 HETNAM TNR O-(2-ACETAMIDO-2-DEOXY-ALPHA-D-GALACTOPYRANOSYL)-L- HETNAM 2 TNR SERINE 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 1H19 2H19 C18 CONECT C18 4 C19 1H18 2H18 C17 CONECT C17 4 C18 1H17 2H17 C16 CONECT C16 4 C17 1H16 2H16 N15 CONECT N15 3 C16 C14 C23 CONECT C23 4 N15 1H23 2H23 3H23 CONECT C14 3 N15 C9 C13 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C9 3 C14 H9 C10 CONECT C10 3 C9 H10 C11 CONECT C11 3 C12 C10 C8 CONECT C8 3 C11 H8 C7 CONECT C7 3 C8 H7 C3 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 H2 C1 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 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H12 1 C12 CONECT H13 1 C13 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 END HET TNS 48 HETSYN TNS 5-[{4-[(E)-2-(4-NITROPHENYL)VINYL]PHENYL}(METHYL) HETSYN 2 TNS AMINO]PENTANOIC ACID HETNAM TNS N-(TRANS-4'-NITRO-4-STILBENYL)-N-METHYL-5-AMINO- HETNAM 2 TNS PENTANOIC ACID FORMUL TNS C20 H22 N2 O4 RESIDUE TNT 43 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 2 C7 1HN CONECT N2 3 C7 2HN 3HN 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' 2 C7' 1HN' CONECT N2' 3 C7' 2HN' 3HN' CONECT CA 4 CB O1 1HA 2HA CONECT O1 2 C1 CA CONECT CB 4 CA CA' 1HB 2HB CONECT CA' 4 CB O1' 1HA' 2HA' CONECT O1' 2 C1' CA' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1HN 1 N1 CONECT 2HN 1 N2 CONECT 3HN 1 N2 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT 1HN' 1 N1' CONECT 2HN' 1 N2' CONECT 3HN' 1 N2' CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1HA' 1 CA' CONECT 2HA' 1 CA' CONECT 1HB 1 CB CONECT 2HB 1 CB END HET TNT 43 HETNAM TNT 1,3-BIS(AMIDINOPHENOXY)PROPANE FORMUL TNT C17 H20 N4 O2 RESIDUE TNV 43 CONECT PA 4 C9' 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 O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG H2G CONECT O3G 2 PG H3G CONECT C9' 4 PA O9' 1H9' 2H9' CONECT O9' 2 C9' C7' CONECT C8' 4 C7' 1H8' 2H8' 3H8' CONECT C7' 4 O9' C8' C6' H7' CONECT C6' 4 C7' N9 1H6' 2H6' CONECT N9 3 C6' C8 C4 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 N1 C5 N6 CONECT N6 3 C6 1HN6 2HN6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT 1H8' 1 C8' CONECT 2H8' 1 C8' CONECT 3H8' 1 C8' CONECT H7' 1 C7' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT 1H9' 1 C9' CONECT 2H9' 1 C9' CONECT H2A 1 O2A CONECT H2B 1 O2B CONECT H2G 1 O2G CONECT H3G 1 O3G END HET TNV 43 HETSYN TNV TENOFOVIR-DIPHOSPHATE HETNAM TNV [2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY]METHYL- HETNAM 2 TNV TRIPHOSPHATE 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 1H6 2H6 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT N3 4 C3 1HN3 2HN3 3HN3 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT 3HN3 1 N3 END HET TOA 26 HETNAM TOA 3-DEOXY-3-AMINO GLUCOSE FORMUL TOA C6 H14 N1 O5 1+ RESIDUE TOB 26 CONECT C1 4 C6 C2 N1 H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 N3 H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT N1 4 C1 1HN1 2HN1 3HN1 CONECT N3 4 C3 1HN3 2HN3 3HN3 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 3HN1 1 N1 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT 3HN3 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 1H3 2H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 N6 1H6 2H6 CONECT N2 4 C2 1HN2 2HN2 3HN2 CONECT N6 4 C6 1HN6 2HN6 3HN6 CONECT O1 2 C1 HO1 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 3HN2 1 N2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT 3HN6 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 TOL 38 CONECT C1 4 C2 F1 F2 F3 CONECT F1 1 C1 CONECT F2 1 C1 CONECT F3 1 C1 CONECT C2 3 C1 C3 C12 CONECT C3 3 C2 C5 O1 CONECT O1 2 C3 C4 CONECT C4 4 O1 1H4 2H4 3H4 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 N1 S1 CONECT S1 1 C13 CONECT N1 3 C13 C14 C15 CONECT C14 4 N1 1H14 2H14 3H14 CONECT C15 4 N1 C16 1H15 2H15 CONECT C16 3 C15 O2 O3 CONECT O2 1 C16 CONECT O3 2 C16 HO3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT HO3 1 O3 END HET TOL 38 HETNAM TOL TOLRESTAT FORMUL TOL C16 H14 N1 O3 F3 S1 RESIDUE TON 51 CONECT C13 3 C18 H13 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 O1 C16 CONECT O1 2 C15 C1 CONECT C1 4 O1 C2 1H1 2H1 CONECT C2 4 C1 O2 1H2 2H2 CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 1H3 2H3 CONECT C4 4 C3 O3 1H4 2H4 CONECT O3 2 C4 HO3 CONECT C16 3 C15 2H16 C17 CONECT C17 3 C16 H17 C18 CONECT C18 3 C13 C17 C5 CONECT C5 4 C18 C8 C7 C6 CONECT C8 4 C5 1H8 2H8 3H8 CONECT C7 4 C5 1H7 2H7 3H7 CONECT C6 4 C5 1H6 2H6 C9 CONECT C9 4 C6 C12 C11 C10 CONECT C12 4 C9 1H12 2H12 3H12 CONECT C11 4 C9 1H11 2H11 3H11 CONECT C10 4 C9 1H10 2H10 3H10 CONECT HO3 1 O3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H14 1 C14 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 END HET TON 51 HETNAM TON 2-{2-[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXY]ETHOXY} HETNAM 2 TON ETHANOL 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 1HN4 2HN4 CONECT N5 2 C3 C6 CONECT C6 3 N5 N7 C8 CONECT N7 3 C6 1HN7 2HN7 CONECT C8 3 C1 C6 C9 CONECT C9 4 C8 C10 1H9 2H9 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 1H14 2H14 3H14 CONECT C15 3 C12 C18 O16 CONECT O16 2 C15 C17 CONECT C17 4 O16 1H17 2H17 3H17 CONECT C18 3 C15 C21 O19 CONECT O19 2 C18 C20 CONECT C20 4 O19 1H20 2H20 3H20 CONECT C21 3 C10 C18 H21 CONECT H1 1 C1 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT 1HN7 1 N7 CONECT 2HN7 1 N7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H11 1 C11 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 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 C1 O1S O2S CONECT O1S 1 S CONECT O2S 2 S 2HOS 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 1H 2H 3H CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H 1 C CONECT 2H 1 C CONECT 3H 1 C CONECT 2HOS 1 O2S 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 1H6 2H6 3H6 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 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 N25 1H24 2H24 CONECT N25 4 C24 C26 C28 C29 CONECT C26 4 N25 C27 1H26 2H26 CONECT C27 4 C26 C56 1H27 2H27 CONECT C28 4 N25 1H28 2H28 3H28 CONECT C29 4 N25 1H29 2H29 3H29 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 C37 C41 C36 CONECT C36 4 N35 1H36 2H36 3H36 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 1H52 2H52 CONECT C53 4 C52 C54 1H53 2H53 CONECT C54 4 C53 N55 1H54 2H54 CONECT N55 4 C54 C56 C58 C59 CONECT C56 4 C27 N55 1H56 2H56 CONECT C58 4 N55 1H58 2H58 3H58 CONECT C59 4 N55 1H59 2H59 3H59 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 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 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 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 1H52 1 C52 CONECT 2H52 1 C52 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 1H54 1 C54 CONECT 2H54 1 C54 CONECT 1H56 1 C56 CONECT 2H56 1 C56 CONECT 1H58 1 C58 CONECT 2H58 1 C58 CONECT 3H58 1 C58 CONECT 1H59 1 C59 CONECT 2H59 1 C59 CONECT 3H59 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- HETNAM 3 TOT METHYLIDENE)-QUINOLINIUM FORMUL TOT C49 H58 N6 S2 4+ RESIDUE TOU 8 CONECT C 3 N1 S N2 CONECT S 1 C CONECT N1 3 C 1HN1 2HN1 CONECT N2 3 C 1HN2 2HN2 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 END HET TOU 8 HETNAM TOU THIOUREA FORMUL TOU C1 H4 N2 S1 RESIDUE TOX 30 CONECT N 3 CA 1HN 2HN CONECT CA 4 N C CB HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 O1 CE2 CONECT CE2 3 NE1 CZ2 CD2 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 1H 2H CONECT O 2 C HO CONECT O2 2 O1 HO2 CONECT O1 2 NE1 O2 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1H 1 C CONECT 2H 1 C CONECT HO 1 O CONECT 1HB 1 CB CONECT 2HB 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 1HN2 2HN2 CONECT C31 4 C21 C41 1H31 2H31 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 OH41 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 N61 1H61 2H61 CONECT N61 3 C61 1HN6 2HN6 CONECT C12 4 N12 C22 C62 H12 CONECT N12 3 C12 1HN1 2HN1 CONECT C22 4 C12 C32 1H22 2H22 CONECT C32 4 C22 N32 C42 H32 CONECT N32 3 C32 1HN 2HN CONECT C42 4 O11 C32 C52 H42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C52 OH52 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 OH23 CONECT C33 4 C23 N33 C43 H33 CONECT N33 3 C33 1HN3 2HN3 CONECT C43 4 C33 O43 C53 H43 CONECT O43 2 C43 OH43 CONECT C53 4 C43 O53 C63 H53 CONECT O53 2 C13 C53 CONECT C63 4 C53 O63 1H63 2H63 CONECT O63 2 C63 OH63 CONECT 1H63 1 C63 CONECT 2H63 1 C63 CONECT H53 1 C53 CONECT H43 1 C43 CONECT H33 1 C33 CONECT H23 1 C23 CONECT H13 1 C13 CONECT H12 1 C12 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H32 1 C32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H62 1 C62 CONECT H11 1 C11 CONECT H21 1 C21 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT H41 1 C41 CONECT H51 1 C51 CONECT 1H61 1 C61 CONECT 2H61 1 C61 CONECT OH63 1 O63 CONECT OH43 1 O43 CONECT 1HN3 1 N33 CONECT 2HN3 1 N33 CONECT OH23 1 O23 CONECT OH52 1 O52 CONECT 1HN1 1 N12 CONECT 2HN1 1 N12 CONECT 1HN 1 N32 CONECT 2HN 1 N32 CONECT 1HN2 1 N21 CONECT 2HN2 1 N21 CONECT OH41 1 O41 CONECT 1HN6 1 N61 CONECT 2HN6 1 N61 END HET TOY 69 HETSYN TOY 4-AMINO-2-[4,6-DIAMINO-3-(3-AMINO-6-AMINOMETHYL-5- HETSYN 2 TOY HYDROXY-TETRAHYDRO-PYRAN-2-YLOXY)-2-HYDROXY- HETSYN 3 TOY CYCLOHEXYLOXY]-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5- HETSYN 4 TOY DIOL HETNAM TOY TOBRAMYCIN FORMUL TOY C18 H37 N5 O9 RESIDUE TP1 39 CONECT C8' 4 C7' N1 1H8' 2H8' CONECT C7' 3 C8' N4' O7' CONECT O7' 1 C7' CONECT C5' 4 N4' C' 1H5' 2H5' 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' 1H3' 2H3' CONECT C2' 4 C3' N1' 1H2' 2H2' CONECT N1' 3 C2' C1' H1' CONECT C1' 4 N1' 1H1' 2H1' 3H1' CONECT N1 3 C8' C2 C6 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 1HM5 2HM5 3HM5 CONECT H1' 1 N1' CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 3H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT HXT 1 OXT CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 1H8' 1 C8' CONECT 2H8' 1 C8' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT 1HM5 1 C5M CONECT 2HM5 1 C5M CONECT 3HM5 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 1HC2 2HC2 CONECT C3 4 C2 N4 1HC3 2HC3 CONECT N4 3 C3 C5 1HN4 CONECT C5 3 N4 C6 O21 CONECT C6 4 C5 N7 C20 1HC6 CONECT N7 3 C6 S8 C18 CONECT S8 4 N7 C9 O16 O17 CONECT C9 3 S8 C10 C14 CONECT C10 3 C9 C11 1H10 CONECT C11 3 C10 C12 1H11 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 1H13 CONECT C14 3 C9 C13 1H14 CONECT C15 4 C12 1H15 2H15 3H15 CONECT O16 1 S8 CONECT O17 1 S8 CONECT C18 4 N7 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C6 C19 1H20 2H20 CONECT O21 1 C5 CONECT HS1 1 S1 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 1HN4 1 N4 CONECT 1HC6 1 C6 CONECT 1H10 1 C10 CONECT 1H11 1 C11 CONECT 1H13 1 C13 CONECT 1H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 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 1HC1 2HC1 CONECT C2 4 C1 N3 1HC2 2HC2 CONECT N3 3 C2 C4 S9 CONECT C4 4 N3 C5 C6 1HC4 CONECT C5 4 C1 C4 1HC5 2HC5 CONECT C6 3 C4 O7 O8 CONECT O7 1 C6 CONECT O8 2 C6 1HO8 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 1H13 CONECT C14 3 C13 C15 1H14 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 1H16 CONECT C17 3 C10 C16 1H17 CONECT C18 3 C15 N19 O24 CONECT N19 3 C18 C20 1H19 CONECT C20 4 N19 C21 C25 1H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 3 C22 O28 O29 CONECT O24 1 C18 CONECT C25 3 C20 O26 O27 CONECT O26 1 C25 CONECT O27 2 C25 1H27 CONECT O28 2 C23 1H28 CONECT O29 1 C23 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 1HC4 1 C4 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 1HO8 1 O8 CONECT 1H13 1 C13 CONECT 1H14 1 C14 CONECT 1H16 1 C16 CONECT 1H17 1 C17 CONECT 1H19 1 N19 CONECT 1H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H27 1 O27 CONECT 1H28 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 1HC1 2HC1 CONECT C2 4 C1 N3 1HC2 2HC2 CONECT N3 3 C2 C4 S9 CONECT C4 4 N3 C5 C6 1HC4 CONECT C5 4 C1 C4 1HC5 2HC5 CONECT C6 3 C4 O7 N8 CONECT O7 1 C6 CONECT N8 3 C6 C30 1HN8 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 1H13 CONECT C14 3 C13 C15 1H14 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 1H16 CONECT C17 3 C10 C16 1H17 CONECT C18 3 C15 N19 O24 CONECT N19 3 C18 C20 1H19 CONECT C20 4 N19 C21 C25 1H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 3 C22 O28 O29 CONECT O24 1 C18 CONECT C25 3 C20 O26 O27 CONECT O26 1 C25 CONECT O27 2 C25 1H27 CONECT O28 2 C23 1H28 CONECT O29 1 C23 CONECT C30 4 N8 C31 1H30 2H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 3 C31 O33 O34 CONECT O33 2 C32 1H33 CONECT O34 1 C32 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 1HC4 1 C4 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 1HN8 1 N8 CONECT 1H13 1 C13 CONECT 1H14 1 C14 CONECT 1H16 1 C16 CONECT 1H17 1 C17 CONECT 1H19 1 N19 CONECT 1H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H27 1 O27 CONECT 1H28 1 O28 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H33 1 O33 END HET TP4 59 HETSYN TP4 SP-876 HETNAM TP4 N-[4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE-SULFONYL-D- HETNAM 2 TP4 PROLINYL]-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 1HN2 2HN2 CONECT N1 2 C2 HN1 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC3 1 C3 CONECT 1HN2 1 N2 CONECT 2HN2 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 H2P P 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 1H19 2H19 CONECT C18 4 C19 C17 1H18 2H18 CONECT C17 4 C18 C16 1H17 2H17 CONECT C16 4 C17 C15 1H16 2H16 CONECT C15 4 C16 N5 1H15 2H15 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 H3 C2 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 H1 C2 CONECT C2 3 N3 N1 O1 CONECT O1 1 C2 CONECT C10 4 N7 1H10 2H10 C11 CONECT C11 4 C10 H11 O19 C12 CONECT O19 2 C11 HA CONECT C12 4 C11 H12 O21 C13 CONECT O21 2 C12 H21 CONECT C13 4 C12 H13 O23 C14 CONECT O23 2 C13 H23 CONECT C14 4 C13 1H14 2H14 O26 CONECT O26 2 C14 H26 CONECT 1H19 1 C19 CONECT 1H18 1 C18 CONECT 1H17 1 C17 CONECT 1H16 1 C16 CONECT 2H19 1 C19 CONECT 2H18 1 C18 CONECT 2H17 1 C17 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H3 1 N3 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H1 1 N1 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 1H14 1 C14 CONECT 2H14 1 C14 CONECT H26 1 O26 CONECT H3P 1 O3P CONECT H2P 1 O2P 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 O4P O2P O3P O1P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP 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 1HG 2HG 3HG CONECT O1 2 C1 HO1 CONECT C1 4 N O1 C2 H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 S7 1H7 2H7 CONECT S7 2 C7 HS7 CONECT HN 1 N CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT HB 1 CB CONECT HXT 1 OXT CONECT HA 1 CA CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 3HG 1 CG CONECT HO1 1 O1 CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT HS7 1 S7 END HET TP7 45 HETNAM TP7 PHOSPHORIC ACID N-(1-HYDROXY-7-MERCAPTO-HEPTYL) HETNAM 2 TP7 THREONINE ESTER FORMUL TP7 C11 H24 N1 O7 P1 S1 RESIDUE TPA 22 CONECT C1 4 C2 C3 N H1 CONECT C2 4 C1 C3 C1' H2 CONECT C3 4 C1 C2 1H3 2H3 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 1HN 2HN 3HN CONECT H1 1 C1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT 1HN 1 N CONECT 2HN 1 N CONECT 3HN 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 1H21 2H21 3H21 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 1H61 2H61 3H61 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 1H41 2H41 3H41 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN5 1 N5 CONECT H10 1 C10 CONECT H7 1 C7 CONECT HN7 1 N7 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT H3 1 C3 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 CONECT H5 1 C5 CONECT 1H61 1 C61 CONECT 2H61 1 C61 CONECT 3H61 1 C61 END HET TPB 44 HETNAM TPB 4-[4-(2,4,6-TRIMETHYL-PHENYLAMINO)-PYRIMIDIN-2- HETNAM 2 TPB YLAMINO]-BENZONITRILE FORMUL TPB C20 H19 N5 RESIDUE TPC 34 CONECT S5' 2 C5' P CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 H6 C5 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT N4 3 C4 1HN4 2HN4 CONECT C5 3 C6 C4 H5 CONECT C2' 4 C3' 1H2' 2H2' C1' CONECT C5' 4 S5' C4' 1H5' 2H5' 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' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT H3' 1 O3' CONECT H1 1 C3' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT HO2P 1 O2P CONECT HO3P 1 O3P CONECT H6 1 C6 CONECT H5 1 C5 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 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 1H9 2H9 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 1HNL 2HNL 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 1H9 1 C9 CONECT 2H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT 1HNL 1 N21 CONECT 2HNL 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 2HPA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB 2HPB CONECT O3B 2 C1B PB CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 2H5* 1H5* 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 3HHR 2HHR 1HHR CONECT C2* 4 C3* C1* 2H2* 1H2* 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 3H5M 2H5M 1H5M 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 2H5* 1 C5* CONECT 1H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 3HHR 1 CHR CONECT 2HHR 1 CHR CONECT 1HHR 1 CHR CONECT 2H2* 1 C2* CONECT 1H2* 1 C2* CONECT H1* 1 C1* CONECT H3 1 N3 CONECT 3H5M 1 C5M CONECT 2H5M 1 C5M CONECT 1H5M 1 C5M CONECT H6 1 C6 CONECT 2HPA 1 O2A CONECT 2HPB 1 O2B 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 1HC2 2HC2 CONECT C5 4 C1 N4 1HC5 2HC5 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 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 1HC5 1 C5 CONECT 2HC5 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, HETSYN 2 TPF 4-TRIAZOLE-1-YLMETHYL)-1H-1,2,4-TRIAZOLE-1-ETHANOL; HETSYN 3 TPF ELAZOR; TRIFLUCAN; BIOZOLENE HETNAM TPF 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL) HETNAM 2 TPF PROPAN-2-OL FORMUL TPF C13 H12 N6 O1 F2 RESIDUE TPG 89 CONECT OBB 1 CBF CONECT CBF 3 OBB CBG NBE CONECT NBE 3 CBF HBE CBM CONECT CBM 3 NBE NBN NBV CONECT NBV 3 CBM CBZ CBW CONECT CBZ 4 NBV 1HBZ 2HBZ 3HBZ CONECT CBW 4 NBV 1HBW 2HBW 3HBW CONECT NBN 2 CBM CBO CONECT CBO 3 NBN NBP CBG CONECT CBG 3 CBF CBO NBH CONECT NBH 3 CBG CBC CBI CONECT CBC 4 NBH 1HBC 2HBC 3HBC CONECT CBI 4 NBH NBP 1HBI 2HBI CONECT NBP 3 CBO CBI CBQ CONECT CBQ 4 NBP OBR HBQ CBX CONECT OBR 2 CBQ CBS CONECT CBX 4 CBQ HBX OCA CBY CONECT OCA 2 CBX HCA CONECT CBY 4 CBX CBS HBY OCB CONECT OCB 2 CBY HCB CONECT CBS 4 OBR CBY CBT HBS CONECT CBT 4 CBS OBU 1HBT 2HBT CONECT OBU 2 CBT PBK CONECT PBK 4 OBU OBD OBL OBJ CONECT OBL 1 PBK CONECT OBJ 2 PBK HBJ CONECT OBD 2 PBK PAZ CONECT PAZ 4 OBD OAX OBA OAY CONECT OBA 1 PAZ CONECT OAY 2 PAZ HAY CONECT OAX 2 PAZ PAT CONECT PAT 4 OAX O5* OAU OAS CONECT OAU 1 PAT CONECT OAS 2 PAT HAS CONECT O5* 2 PAT C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* H4* C3* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* H3* O3* CONECT O3* 2 C3* H2 CONECT C2* 4 C3* O2* H1 C1* CONECT O2* 2 C2* H2* CONECT C1* 4 O4* C2* H1* N9 CONECT N9 3 C1* C8 C4 CONECT C8 3 N9 H8 N7 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 1HN2 2HN2 CONECT N1 3 C2 HN1 C6 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT H2* 1 O2* CONECT H1 1 C2* CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT HAS 1 OAS CONECT HAY 1 OAY CONECT HBJ 1 OBJ CONECT 1HBT 1 CBT CONECT 2HBT 1 CBT CONECT HBS 1 CBS CONECT HBQ 1 CBQ CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 3HBC 1 CBC CONECT 1HBI 1 CBI CONECT 2HBI 1 CBI CONECT HBE 1 NBE CONECT 1HBZ 1 CBZ CONECT 2HBZ 1 CBZ CONECT 3HBZ 1 CBZ CONECT 1HBW 1 CBW CONECT 2HBW 1 CBW CONECT 3HBW 1 CBW CONECT HBX 1 CBX CONECT HCA 1 OCA CONECT HBY 1 CBY CONECT HCB 1 OCB CONECT H3* 1 C3* CONECT H2 1 O3* CONECT H8 1 C8 CONECT 1HN2 1 N2 CONECT 2HN2 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 24 CONECT N 3 CA 1NH 2NH CONECT CA 4 N C CB HA CONECT C 3 CA O1 O2 CONECT O1 2 C HO1 CONECT O2 2 C HO2 CONECT CB 4 CA CG 1HB 2HB 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 1NH 1 N CONECT 2NH 1 N CONECT HA 1 CA CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT 1HB 1 CB CONECT 2HB 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 24 HETNAM TPH 2-AMINO-3-PHENYL-PROPANE-1,1-DIOL GROUP FORMUL TPH C9 H12 N1 O2 RESIDUE TPI 46 CONECT P 4 O1 O2 O3 C1 CONECT O1 2 P 1HO1 CONECT O2 2 P 1HO2 CONECT O3 1 P CONECT C1 4 P F1 F2 C3 CONECT F1 1 C1 CONECT F2 1 C1 CONECT C2 3 C3 C10 1H2 CONECT C3 3 C1 C2 C4 CONECT C4 3 C3 C5 1H4 CONECT C5 3 C4 C11 1H5 CONECT C6 3 C7 C11 1H6 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 1H8 CONECT C9 3 C8 C10 1H9 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 1HN1 CONECT C13 4 N1 C14 C15 1H13 CONECT C14 3 C13 N2 O5 CONECT N2 3 C14 1HN2 2HN2 CONECT O5 1 C14 CONECT C15 4 C13 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 3 C16 O6 O7 CONECT O6 1 C17 CONECT O7 2 C17 1HO7 CONECT 1HO2 1 O2 CONECT 1HO1 1 O1 CONECT 1H4 1 C4 CONECT 1H2 1 C2 CONECT 1H5 1 C5 CONECT 1H9 1 C9 CONECT 1H8 1 C8 CONECT 1H6 1 C6 CONECT 1HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1HO7 1 O7 END HET TPI 46 HETNAM TPI 4-CARBAMOYL-4-{[6-(DIFLUORO-PHOSPHONO-METHYL)- HETNAM 2 TPI NAPHTHALENE-2-CARBONYL]-AMINO}-BUTYRIC ACID FORMUL TPI C17 H17 N2 O7 F2 P1 RESIDUE TPL 28 CONECT N 3 H CA HN2 CONECT CA 4 N HA CB1 C CONECT CB1 4 CA 1HB 2HB CG CONECT CG 3 CB1 CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE3 CE2 CONECT CE3 3 CD2 HE3 CZ3 CONECT CE2 3 CD2 NE1 CZ2 CONECT NE1 3 CD1 CE2 HE1 CONECT CZ3 3 CE3 HZ3 CH2 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CH2 3 CZ3 CZ2 HH2 CONECT C 4 CA 1HC 2HC OXT CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT 1HB 1 CB1 CONECT 2HB 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 1HC 1 C CONECT 2HC 1 C CONECT HXT 1 OXT CONECT HN2 1 N 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 1HC2 CONECT C3 3 C2 C4 1HC3 CONECT C5 3 C6 C4 1HC5 CONECT C6 3 C1 C5 1HC6 CONECT C4 3 C3 C5 C7 CONECT C7 4 C4 N2 1HC7 2HC7 CONECT N1 3 C1 1HN1 2HN1 CONECT N2 3 C7 C8 1HN2 CONECT C8 3 N2 N3 C9 CONECT N3 3 C8 C12 1HN3 CONECT C9 4 C8 C10 1HC9 2HC9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 N3 C11 1H12 2H12 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HC2 1 C2 CONECT 1HC3 1 C3 CONECT 1HC5 1 C5 CONECT 1HC6 1 C6 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 1HN2 1 N2 CONECT 1HN3 1 N3 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 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 1H8' 2H8' CONECT C7' 3 C8' N4' O7' CONECT O7' 1 C7' CONECT C5' 4 N4' C' 1H5' 2H5' 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' 1H3' 2H3' CONECT C2' 4 C3' N1' 1H2' 2H2' CONECT N1' 4 C2' 1H1' 2H1' 3H1' CONECT N1 3 C8' C2 C6 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 1HM5 2HM5 3HM5 CONECT 1H1' 1 N1' CONECT 2H1' 1 N1' CONECT 3H1' 1 N1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT HXT 1 OXT CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 1H8' 1 C8' CONECT 2H8' 1 C8' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT 1HM5 1 C5M CONECT 2HM5 1 C5M CONECT 3HM5 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 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG2 OG1 HB CONECT CG2 4 CB 1HG2 2HG2 3HG2 CONECT OG1 2 CB P CONECT P 4 OG1 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 1 CG2 CONECT 2HOP 1 O2P CONECT 3HOP 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' N3' CM2 CONECT CM2 4 C2' 1HM2 2HM2 3HM2 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' C5' N4' CONECT N4' 3 C4' 1HN4 2HN4 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 N1' C5' H6' CONECT C7' 4 C5' N3 1H7' 2H7' 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 1HM4 2HM4 3HM4 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 O7 1H7 2H7 CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 1 PB CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT 1HN4 1 N4' CONECT 2HN4 1 N4' CONECT H6' 1 C6' CONECT 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT H2 1 C2 CONECT 1HM4 1 CM4 CONECT 2HM4 1 CM4 CONECT 3HM4 1 CM4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B END HET TPP 44 HETNAM TPP THIAMINE DIPHOSPHATE FORMUL TPP C12 H18 N4 O7 P2 S1 RESIDUE TPQ 24 CONECT N 3 CA H 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA C1 1HB 2HB CONECT C 3 CA OXT O CONECT O 1 C CONECT OXT 2 C HXT CONECT C1 3 CB C6 C2 CONECT C2 3 C1 C3 O2 CONECT O2 1 C2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O4 CONECT O4 2 C4 HO4 CONECT C5 3 C4 O5 C6 CONECT O5 1 C5 CONECT C6 3 C1 C5 H6 CONECT H 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HXT 1 OXT CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H6 1 C6 END HET TPQ 24 HETSYN TPQ 5-(2-CARBOXY-2-AMINOETHYL)-4-HYDROXY-1,2-BENZOQUINONE; HETSYN 2 TPQ 2,4,5-TRIHYDROXYPHENYLALANINE QUINONE; TOPA QUINONE HETNAM TPQ 5-(2-CARBOXY-2-AMINOETHYL)-2-HYDROXY-1,4-BENZOQUINONE FORMUL TPQ C9 H9 N1 O5 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 1HC7 2HC7 3HC7 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 1HCD 2HCD CONECT CG 4 CD CB 1HCG 2HCG CONECT CB 4 CG CA 1HCB 2HCB 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 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 3HC7 1 C7 CONECT HCA 1 CA CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT 1HCD 1 CD CONECT 2HCD 1 CD CONECT 1HCG 1 CG CONECT 2HCG 1 CG 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 1HM2 2HM2 3HM2 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 1HM4 2HM4 3HM4 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 O7 1H7 2H7 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 1NH4 2NH4 CONECT C5A 3 C4A C6A C7A CONECT C6A 3 N1A C5A H6A CONECT C7A 4 N3 C5A 1H7A 2H7A CONECT P1 4 O7 O1 O2 O3 CONECT O1 1 P1 CONECT O2 2 P1 HO2 CONECT O3 1 P1 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT H6A 1 C6A CONECT 1NH4 1 N4A CONECT 2NH4 1 N4A CONECT 1H7A 1 C7A CONECT 2H7A 1 C7A CONECT 1HM4 1 CM4 CONECT 2HM4 1 CM4 CONECT 3HM4 1 CM4 CONECT H2 1 C2 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 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 3PT1 C1 C5 CONECT N2 3PT1 C6 C10 CONECT N3 3PT1 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 1H5 2H5 CONECT C6 4 O1 C5 C9 C12 CONECT O7 1 C2 CONECT O8 2 C4 1HO8 CONECT C9 4 C6 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT C12 4 C6 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 1H15 CONECT C16 3 C15 C17 1H16 CONECT C17 3 C16 C18 1H17 CONECT C18 3 C17 C19 1H18 CONECT C19 3 C14 C18 1H19 CONECT C20 4 C3 C21 C23 1H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 1H22 2H22 3H22 CONECT C23 3 C20 C24 C29 CONECT C24 3 C23 C25 1H24 CONECT C25 3 C24 C26 1H25 CONECT C26 3 C25 C27 1H26 CONECT C27 3 C26 C29 N28 CONECT N28 3 C27 S30 1H28 CONECT C29 3 C23 C27 1H29 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 1H35 CONECT C36 3 C35 C37 C39 CONECT C37 3 C36 C38 1H37 CONECT C38 3 C33 C37 1H38 CONECT C39 4 C36 F40 F41 F42 CONECT F40 1 C39 CONECT F41 1 C39 CONECT F42 1 C39 CONECT 1H17 1 C17 CONECT 1H18 1 C18 CONECT 1H19 1 C19 CONECT 1H15 1 C15 CONECT 1H16 1 C16 CONECT 1H9 1 C9 CONECT 1H10 1 C10 CONECT 2H9 1 C9 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1HO8 1 O8 CONECT 1H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H24 1 C24 CONECT 1H25 1 C25 CONECT 1H26 1 C26 CONECT 1H29 1 C29 CONECT 1H28 1 N28 CONECT 1H38 1 C38 CONECT 1H37 1 C37 CONECT 1H35 1 C35 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H5 1 C5 CONECT 2H5 1 C5 END HET TPV 75 HETSYN TPV TIPRANAVIR HETNAM TPV N-(3-{(1R)-1-[(6R)-4-HYDROXY-2-OXO-6-PHENETHYL-6- HETNAM 2 TPV PROPYL-5,6-DIHYDRO-2H-PYRAN-3-YL]PROPYL}PHENYL)-5- HETNAM 3 TPV (TRIFLUOROMETHYL)-2-PYRIDINESULFONAMIDE FORMUL TPV C31 H33 N2 O5 F3 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 2HD 1HD CONECT CE 4 CD 3HE 2HE 1HE CONECT O 1 C CONECT OA 2 CC HOA CONECT OB 1 CC CONECT CK 4 CB N 2HK 1HK CONECT N 3 CK S 1H N 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 3HJ 2HJ 1HJ CONECT H 1 C CONECT HA 1 CA CONECT HB 1 CB CONECT 2HD 1 CD CONECT 1HD 1 CD CONECT 3HE 1 CE CONECT 2HE 1 CE CONECT 1HE 1 CE CONECT 2HK 1 CK CONECT 1HK 1 CK CONECT 1H N 1 N CONECT HG1 1 CG1 CONECT HG2 1 CG2 CONECT HH1 1 CH1 CONECT HH2 1 CH2 CONECT 3HJ 1 CJ CONECT 2HJ 1 CJ CONECT 1HJ 1 CJ CONECT HOA 1 OA END HET TPX 40 HETNAM TPX (2S,3S)-3-FORMYL-2-({[(4-METHYLPHENYL)SULFONYL]AMINO} HETNAM 2 TPX METHYL)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 2HD 1HD CONECT CE 4 CD 3HE 2HE 1HE 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 1H N CONECT CK 4 CB N 2HK 1HK 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 2HD 1 CD CONECT 1HD 1 CD CONECT 3HE 1 CE CONECT 2HE 1 CE CONECT 1HE 1 CE CONECT 1H N 1 N CONECT 2HK 1 CK CONECT 1HK 1 CK CONECT HG1 1 CG1 CONECT HG2 1 CG2 CONECT HH1 1 CH1 CONECT HH2 1 CH2 CONECT HOA 1 OA END HET TPY 39 HETNAM TPY (2S,3S)-3-FORMYL-2-({[(4-NITROPHENYL)SULFONYL]AMINO} HETNAM 2 TPY METHYL)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 1HN7 2HN7 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 1H14 2H14 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 1HN7 1 N7 CONECT 2HN7 1 N7 CONECT 1H14 1 N14 CONECT 2H14 1 N14 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H12 1 C12 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 1HN7 2HN7 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 1H14 2H14 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 1H32 2H32 3H32 CONECT 1HN7 1 N7 CONECT 2HN7 1 N7 CONECT 1H14 1 N14 CONECT 2H14 1 N14 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H12 1 C12 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 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 1HN7 2HN7 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 1H14 2H14 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 1H33 2H33 3H33 CONECT C37 4 C32 1H37 2H37 3H37 CONECT C41 4 C32 1H41 2H41 3H41 CONECT 1HN7 1 N7 CONECT 2HN7 1 N7 CONECT 1H14 1 N14 CONECT 2H14 1 N14 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H12 1 C12 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 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 1H11 2H11 CONECT N12 3 C1 1H12 2H12 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 1H32 2H32 CONECT C33 4 C32 N34 1H33 2H33 CONECT N34 3 C25 C33 C35 CONECT C35 4 N34 C36 1H35 2H35 CONECT C36 4 C35 O37 1H36 2H36 CONECT O37 2 C32 C36 CONECT 1H11 1 N11 CONECT 2H11 1 N11 CONECT 1H12 1 N12 CONECT 2H12 1 N12 CONECT HC5 1 C5 CONECT HC9 1 C9 CONECT H10 1 C10 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 END HET TQ6 44 HETNAM TQ6 5-(4-MORPHOLIN-4-YL-PHENYLSULFANYL)-2,4- HETNAM 2 TQ6 QUINAZOLINEDIAMINE FORMUL TQ6 C18 H19 N5 O1 S1 RESIDUE TQD 66 CONECT C2* 4 N2* H2* N3* N1* CONECT C4* 4 N3* H4* N4* C4A CONECT C4A 4 C4* H4A C5* C8A CONECT C5* 4 C4A 1H5* 2H5* C6* CONECT C6* 4 C5* H6* C8* C7* CONECT C7* 4 C6* 1H7* 2H7* C8 CONECT C8 4 C7* 1H8 2H8 C8A CONECT C8A 4 C4A C8 H8A N1* CONECT C8* 4 C6* 1H8* 2H8* N9* CONECT C1' 4 N9* H1' C6' C2' CONECT C2' 4 C1' C3' 1H2' 2H2' CONECT C3' 4 C2' C4' H3' O3' CONECT C3B 4 O3' 1H3B 2H3B 3H3B CONECT C4' 4 C3' C5' H4' O4' CONECT C4B 4 O4' 1H4B 2H4B 3H4B CONECT C5' 4 C4' C6' H5' O5' CONECT C5B 4 O5' 1H5B 2H5B 3H5B CONECT C6' 4 C1' C5' 1H6' 2H6' CONECT N1* 3 C2* C8A H1* CONECT N2* 3 C2* 1H2* 2H2* CONECT N3* 3 C2* C4* H3* CONECT N4* 3 C4* 1H4* 2H4* 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* 1H9* 2H9* 3H9* CONECT 1H2* 1 N2* CONECT 2H2* 1 N2* CONECT H2* 1 C2* CONECT H3* 1 N3* CONECT H4* 1 C4* CONECT 1H4* 1 N4* CONECT 2H4* 1 N4* CONECT H4A 1 C4A CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H6* 1 C6* CONECT 1H8* 1 C8* CONECT 2H8* 1 C8* CONECT 1H9* 1 C9* CONECT 2H9* 1 C9* CONECT 3H9* 1 C9* CONECT H1' 1 C1' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT H5' 1 C5' CONECT 1H5B 1 C5B CONECT 2H5B 1 C5B CONECT 3H5B 1 C5B CONECT H4' 1 C4' CONECT 1H4B 1 C4B CONECT 2H4B 1 C4B CONECT 3H4B 1 C4B CONECT H3' 1 C3' CONECT 1H3B 1 C3B CONECT 2H3B 1 C3B CONECT 3H3B 1 C3B CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 1H7* 1 C7* CONECT 2H7* 1 C7* CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H8A 1 C8A CONECT H1* 1 N1* END HET TQD 66 HETNAM TQD 6-{[METHYL(3,4,5-TRIMETHOXYCYCLOHEXYL)AMINO]METHYL} HETNAM 2 TQD DECAHYDROQUINAZOLINE-2,4-DIAMINE FORMUL TQD C19 H39 N5 O3 RESIDUE TQQ 28 CONECT N 3 CA 1HN 2HN CONECT CA 4 N C HA CB CONECT C 3 CA O O1 CONECT O 2 C HO CONECT CB 4 CA 1HB 2HB CG CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG HD1 NE1 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 HE1 CE2 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 HE3 CZ3 CONECT CZ2 3 CE2 CH2 O2 CONECT CZ3 3 CE3 HZ3 CH2 CONECT CH2 3 CZ2 CZ3 N2 CONECT O2 1 CZ2 CONECT N2 2 CH2 HN2 CONECT O1 1 C CONECT HO 1 O CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 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- HETSYN 2 TQQ ALANINE HETNAM TQQ (S)-2-AMINO-3-(6,7-DIHYDRO-6-IMINO-7-OXO-1H-INDOL-3- HETNAM 2 TQQ YL)PROPANOIC ACID FORMUL TQQ C11 H11 N3 O3 RESIDUE TQT 55 CONECT C2' 4 N2' H2' N3' N1' CONECT C4' 4 N3' H4' N4' C4* CONECT C4* 4 C4' H4* C5' C8* CONECT C6' 4 C5' H6' C9' C7' CONECT C7' 4 C6' 1H7' 2H7' C8' CONECT C8* 4 C4* C8' H8* N1' CONECT C9' 4 C6' 1H9' 2H9' N*0 CONECT C*0 4 N*0 1H*0 2H*0 C*7 CONECT C*1 4 C*2 N*0 C*6 H*1 CONECT C*2 4 C*1 C*3 1H*2 2H*2 CONECT C*3 4 C*2 C*4 1H*3 2H*3 CONECT C*4 4 C*3 C*5 1H*4 2H*4 CONECT C*5 4 C*4 C*6 1H*5 2H*5 CONECT C*6 4 C*1 C*5 C*7 H*6 CONECT C*7 4 C*0 C*6 1H*7 2H*7 CONECT N1' 3 C2' C8* H1' CONECT N2' 3 C2' 1H2' 2H2' CONECT N3' 3 C2' C4' H3' CONECT N4' 3 C4' 1H4' 2H4' CONECT C5' 4 C4* C6' 1H5' 2H5' CONECT C8' 4 C7' C8* 1H8' 2H8' CONECT N*0 3 C9' C*0 C*1 CONECT 1H2' 1 N2' CONECT 2H2' 1 N2' CONECT H2' 1 C2' CONECT H3' 1 N3' CONECT H4' 1 C4' CONECT 1H4' 1 N4' CONECT 2H4' 1 N4' CONECT H4* 1 C4* CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H6' 1 C6' CONECT 1H9' 1 C9' CONECT 2H9' 1 C9' CONECT 1H*0 1 C*0 CONECT 2H*0 1 C*0 CONECT 1H*7 1 C*7 CONECT 2H*7 1 C*7 CONECT H*6 1 C*6 CONECT 1H*5 1 C*5 CONECT 2H*5 1 C*5 CONECT 1H*4 1 C*4 CONECT 2H*4 1 C*4 CONECT 1H*3 1 C*3 CONECT 2H*3 1 C*3 CONECT 1H*2 1 C*2 CONECT 2H*2 1 C*2 CONECT H*1 1 C*1 CONECT 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT 1H8' 1 C8' CONECT 2H8' 1 C8' CONECT H8* 1 C8* CONECT H1' 1 N1' END HET TQT 55 HETNAM TQT 6-(OCTAHYDRO-1H-INDOL-1-YLMETHYL)DECAHYDROQUINAZOLINE- HETNAM 2 TQT 2,4-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 HN2 1 N2 CONECT HN3 1 N3 CONECT HSG 1 SG 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 HA 1 CA CONECT HA3 1 CA3 CONECT HB3 1 CB3 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT HB1 1 CB CONECT HB2 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 END HET TR1 63 HETNAM TR1 2-(2-{2-[(BIPHENYL-4-YLMETHYL)-AMINO]-3-MERCAPTO- HETNAM 2 TR1 PENTANOYLAMINO}-ACETYLAMINO)-3-METHYL-BUTYRIC ACID HETNAM 3 TR1 METHYL ESTER FORMUL TR1 C24 H31 N3 O4 S1 RESIDUE TRA 15 CONECT CA 3 CB HA CAC CONECT CB 3 CA CG CBC CONECT CG 4 CB CGC 1HG 2HG 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 1HG 1 CG CONECT 2HG 1 CG END HET TRA 15 HETNAM TRA ACONITATE ION FORMUL TRA C6 H3 O6 3- RESIDUE TRB 41 CONECT N1 3 C2 C1A HN1 CONECT C1A 3 N1 C3A C10 CONECT C2 3 N1 N3 S2 CONECT S2 1 C2 CONECT N3 3 C2 C4 C3A CONECT C3A 3 C1A N3 C7A CONECT C4 4 N3 C5 1H4 2H4 CONECT C5 4 C4 N6 C11 H5 CONECT N6 3 C5 C7 C12 CONECT C7 4 N6 C7A 1H7 2H7 CONECT C7A 3 C3A C7 C8 CONECT C8 3 C7A C9 H8 CONECT C9 3 C8 C10 CL9 CONECT CL9 1 C9 CONECT C10 3 C1A C9 H10 CONECT C11 4 C5 1H11 2H11 3H11 CONECT C12 4 N6 C13 1H12 2H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 4 C14 1H15 2H15 3H15 CONECT C16 4 C14 1H16 2H16 3H16 CONECT HN1 1 N1 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 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- HETNAM 2 TRB TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE FORMUL TRB C16 H20 N3 CL1 S1 RESIDUE TRC 20 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C6 C4 H3 CONECT C4 4 C3 C5 1H4 2H4 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 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 1H1 2H1 3H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 1H13 2H13 3H13 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 END HET TRD 41 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 1HC6 2HC6 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 1H6P 2H6P 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 HO6 1 O6 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT HC5 1 C5 CONECT HO4 1 O4 CONECT HC4 1 C4 CONECT HO3 1 O3 CONECT HC3 1 C3 CONECT HO2 1 O2 CONECT HC2 1 C2 CONECT HC1 1 C1 CONECT HC1P 1 C1P CONECT HC2P 1 C2P CONECT HO2P 1 O2P CONECT HC3P 1 C3P CONECT HO3P 1 O3P CONECT HO4P 1 O4P CONECT HC4P 1 C4P CONECT HC5P 1 C5P CONECT 1H6P 1 C6P CONECT 2H6P 1 C6P 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 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD1 1 CD1 CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HZ3 1 CZ3 CONECT HE3 1 CE3 CONECT HXT 1 OXT CONECT HC1 1 C1 END HET TRF 29 HETNAM TRF N1-FORMYL-TRYPTOPHAN FORMUL TRF C12 H12 N2 O3 RESIDUE TRG 30 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 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG CE 1HD 2HD CONECT CE 4 CD NZ 1HE 2HE CONECT NZ 3 CE CH1 CH2 CONECT CH1 4 NZ 1HH1 2HH1 3HH1 CONECT CH2 4 NZ 1HH2 2HH2 3HH2 CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 1HH1 1 CH1 CONECT 2HH1 1 CH1 CONECT 3HH1 1 CH1 CONECT 1HH2 1 CH2 CONECT 2HH2 1 CH2 CONECT 3HH2 1 CH2 CONECT HXT 1 OXT END HET TRG 30 HETNAM TRG L-(N,N DIMETHYL)LYSINE FORMUL TRG C8 H18 N2 O2 RESIDUE TRH 61 CONECT O4P 2 P2 OH4P 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 1HC6 2HC6 3HC6 CONECT OPP 2 P2 P CONECT P 4 OPP O1P O2P O5' CONECT O1P 2 P OH1P CONECT O2P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' 1H5' 2H5' CONECT C4' 4 C5' O4' C3' CH4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' CH3' CONECT O3' 2 C3' OH3' CONECT C2' 4 C3' C1' 1H2' 2H2' CONECT C1' 4 O4' C2' N11 CH1' CONECT N11 3 C1' C21 C61 CONECT C21 3 N11 O21 N31 CONECT O21 1 C21 CONECT N31 3 C21 C41 NH31 CONECT C41 3 N31 O41 C51 CONECT O41 1 C41 CONECT C51 3 C41 C5A C61 CONECT C5A 4 C51 1HCA 2HCA 3HCA CONECT C61 3 N11 C51 CH61 CONECT 1HCA 1 C5A CONECT 2HCA 1 C5A CONECT 3HCA 1 C5A CONECT NH31 1 N31 CONECT CH1' 1 C1' CONECT CH61 1 C61 CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT OH3' 1 O3' CONECT CH3' 1 C3' CONECT CH4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT OH1P 1 O1P CONECT OH4P 1 O4P CONECT HO2 1 O2 CONECT HC2 1 C2 CONECT HO3 1 O3 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT HC5 1 C5 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 3HC6 1 C6 CONECT HC1 1 C1 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 1HN 2HN CONECT CA 4 N CG 1HA 2HA CONECT CG 3 CA CD1 CD2 CONECT CD1 3 CG CE1 1HD1 CONECT CD2 3 CG CE2 1HD2 CONECT CE1 3 CD1 CZ CB CONECT CE2 3 CD2 CZ 1HE2 CONECT CZ 3 CE1 CE2 1HZ CONECT CB 4 CE1 N2 1HB 2HB CONECT N2 3 CB 1HN2 2HN2 CONECT 1HD2 1 CD2 CONECT 1HE2 1 CE2 CONECT 1HZ 1 CZ CONECT 1HD1 1 CD1 CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1HB 1 CB CONECT 2HB 1 CB 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 1HC3 2HC3 CONECT C4 4 C3 1HC4 2HC4 3HC4 CONECT C8 4 C27 N10 C14 HC8 CONECT N10 3 C8 C9 C2 CONECT C9 4 N10 C12 1HC9 2HC9 CONECT C12 4 C9 C14 1H12 2H12 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 1HC1 2HC1 3HC1 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 1H13 2H13 3H13 CONECT C7 4 C6 1HC7 2HC7 3HC7 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 1H21 2H21 3H21 CONECT C26 4 C15 1H26 2H26 3H26 CONECT C25 4 C15 1H25 2H25 3H25 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 3HC1 1 C1 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 3HC4 1 C4 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 3HC7 1 C7 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H14 1 C14 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT HN3 1 N3 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HN1 1 N1 CONECT HC8 1 C8 END HET TRL 64 HETSYN TRL GW472467X HETNAM TRL {1-[2-(1-FORMYL-PROPYL)-3-METHANESULFONYLAMINO- HETNAM 2 TRL PYRROLIDINE-1-CARBONYL]-2-METHYL-PROPYL}-CARBAMIC ACID HETNAM 3 TRL TERT-BUTYL 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 1HE1 CONECT CE2 3 NE1 CZ2 CD2 CONECT CZ2 3 CE2 CH2 1HZ2 CONECT CH2 3 CZ2 CZ3 1HH2 CONECT CZ3 3 CH2 CE3 1HZ3 CONECT CE3 3 CZ3 CD2 1HE3 CONECT CD2 3 NG CE2 CE3 CONECT C 3 CD1 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HH2 1 CH2 CONECT 1HZ2 1 CZ2 CONECT 1HZ3 1 CZ3 CONECT 1HE3 1 CE3 CONECT 1HE1 1 NE1 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 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CE2 HNE 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD1 1 CD1 CONECT HNE 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 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 OD1 CONECT OD1 2 CD1 HOD 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 1HB 1 CB CONECT 2HB 1 CB CONECT HOD 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 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB 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 1HB 1 CB CONECT 2HB 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 1HN 2HN 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 1HB 2HB 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 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 1HN 1 N CONECT 2HN 1 N CONECT HXT 1 OXT CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD1 1 CD1 CONECT HNE 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)- HETNAM 2 TRQ PROPIONIC 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 1H2 2H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 1H4 2H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 H6 CONECT C7 4 C5 C11 1H7 2H7 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 1H17 2H17 3H17 CONECT C18 4 O14 1H18 2H18 3H18 CONECT C19 4 O15 1H19 2H19 3H19 CONECT H1 1 N1 CONECT 1H2 1 N2 CONECT 2H2 1 N2 CONECT 1H4 1 N4 CONECT 2H4 1 N4 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H12 1 C12 CONECT H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 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 1H1 2H1 CONECT C2 4 C O2 1H2 2H2 CONECT C3 4 C O3 1H3 2H3 CONECT N 4 C 1HN 2HN 3HN CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1HN 1 N CONECT 2HN 1 N CONECT 3HN 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 1H25 2H25 3H25 CONECT O24 2 C25 C23 CONECT C23 4 O24 C22 1H23 2H23 CONECT C22 4 C23 O21 1H22 2H22 CONECT O21 2 C22 C20 CONECT C20 4 O21 C19 1H20 2H20 CONECT C19 4 C20 O18 1H19 2H19 CONECT O18 2 C19 C17 CONECT C17 4 O18 C16 1H17 2H17 CONECT C16 4 C17 O15 1H16 2H16 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 1H8C 2H8C 3H8C CONECT C7 4 C6 1H7C 2H7C 3H7C CONECT C5 4 C6 C1 1H5C 2H5C CONECT C1 4 C5 C2 C4 C3 CONECT C2 4 C1 1H2C 2H2C 3H2C CONECT C4 4 C1 1H4C 2H4C 3H4C CONECT C3 4 C1 1H3C 2H3C 3H3C CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H10 1 C10 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 3H8C 1 C8 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 3H7C 1 C7 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 3H2C 1 C2 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 3H4C 1 C4 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 3H3C 1 C3 END HET TRT 61 HETSYN TRT 1-{2-[2-(2-METHOXYETHOXY)ETHOXY]ETHOXY}-4-(1,1,3,3- HETSYN 2 TRT TETRAMETHYLBUTYL)BENZENE HETNAM TRT FRAGMENT OF TRITON X-100 FORMUL TRT C21 H36 O4 RESIDUE TRU 28 CONECT S1 4 N10 O17 O16 C2 CONECT O17 1 S1 CONECT O16 1 S1 CONECT N10 3 S1 C9 H10 CONECT C9 4 N10 N8 C18 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 C6 CL11 CONECT CL11 1 C5 CONECT C6 3 C5 S12 C7 CONECT S12 4 C6 N15 O14 O13 CONECT N15 3 S12 1H15 2H15 CONECT O14 1 S12 CONECT O13 1 S12 CONECT C7 3 C6 C2 H7 CONECT C2 3 S1 C3 C7 CONECT 1H15 1 N15 CONECT 2H15 1 N15 CONECT H4 1 C4 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H10 1 N10 CONECT H7 1 C7 CONECT H18 1 C18 END HET TRU 28 HETNAM TRU 6-CHLORO-3-(DICHLOROMETHYL)-3,4-DIHYDRO-2H-1,2,4- HETNAM 2 TRU BENZOTHIADIAZINE-7-SULFONAMIDE 1,1-DIOXIDE FORMUL TRU C8 H8 N3 O4 CL3 S2 RESIDUE TRW 41 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB 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 HC 1 C CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT HN6 1 N6 CONECT HN1 1 N1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HO7 1 O7 END HET TRW 41 HETSYN TRW PHENYLHYDRAZINE ADDUCT HETNAM TRW TRW3-(2-AMINO-3-HYDROXY-PROPYL)-6-(N'-CYCLOHEXYL- HETNAM 2 TRW HYDRAZINO)OCTAHYDRO-INDOL-7-OL FORMUL TRW C17 H18 N4 O2 RESIDUE TRX 28 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 1HB 2HB 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 HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 H2 C3 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 1H12 2H12 3H12 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C10 1H15 2H15 3H15 CONECT C16 4 C9 1H16 2H16 3H16 CONECT C17 4 C9 1H17 2H17 3H17 CONECT C7 4 C1 1H7 2H7 3H7 CONECT C8 4 C18 C6 1H8 2H8 CONECT C18 4 C8 C19 1H18 2H18 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 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H5 1 C5 CONECT H2 1 C2 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HO3 1 O3 END HET TRZ 51 HETNAM TRZ TRAZEOLIDE FORMUL TRZ C20 H28 O3 RESIDUE TS 36 CONECT P 4 O5* O1P S2P O3P CONECT O1P 2 P 1HOP CONECT S2P 1 P CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* O4* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* *HO3 CONECT C2* 4 C3* C1* 1H2* 2H2* 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 C5M CONECT C5M 4 C5 1HM5 2HM5 3HM5 CONECT C6 3 N1 C5 H6 CONECT 1HOP 1 O1P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT HN3 1 N3 CONECT 1HM5 1 C5M CONECT 2HM5 1 C5M CONECT 3HM5 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 1H10 2H10 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 1H14 2H14 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 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 O27 1H18 2H18 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 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H19 1 O19 CONECT H13 1 C13 CONECT H21 1 O21 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H23 1 O23 CONECT H26 1 O26 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 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- HETNAM 2 TS0 TETRAHYDROXYPENTYL]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7- HETNAM 3 TS0 YL}BUTYL DIHYDROGEN 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 1H10 2H10 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 1H14 2H14 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 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 O27 1H18 2H18 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 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H19 1 O19 CONECT H13 1 C13 CONECT H21 1 O21 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H23 1 O23 CONECT H26 1 O26 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 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- HETNAM 2 TS1 TETRAHYDROXYPENTYL]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7- HETNAM 3 TS1 YL}BUTYL DIHYDROGEN PHOSPHATE FORMUL TS1 C14 H23 N4 O11 P1 RESIDUE TS2 95 CONECT N1 3 CA1 1HN1 2HN1 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 1HB1 2HB1 CONECT CG1 4 CB1 CD1 1HG1 2HG1 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 1HB2 2HB2 CONECT SG2 2 CB2 SG5 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 1HA3 2HA3 CONECT C3 3 CA3 O3 N3' CONECT O3 1 C3 CONECT N4 3 CA4 HN4 C5 CONECT CA4 4 N4 C4 1HA4 2HA4 CONECT C4 3 CA4 O4 N1' CONECT O4 1 C4 CONECT C5 3 N4 CA5 O5 CONECT O5 1 C5 CONECT CA5 4 C5 N5 CB5 HA5 CONECT N5 3 CA5 CD6 HN5 CONECT CB5 4 CA5 SG5 1HB5 2HB5 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 1HN6 2HN6 CONECT CB6 4 CA6 CG6 1HB6 2HB6 CONECT CG6 4 CB6 CD6 1HG6 2HG6 CONECT CD6 3 N5 CG6 O6 CONECT O6 1 CD6 CONECT N1' 3 C4 C1' 'HN1 CONECT C1' 4 N1' C2' 1H1' 2H1' CONECT C2' 4 C1' C3' 1H2' 2H2' CONECT N2' 3 C4' C3' 'HN2 CONECT C3' 4 C2' N2' 1H3' 2H3' CONECT C4' 4 N2' C5' 1H4' 2H4' CONECT C5' 4 C4' C6' 1H5' 2H5' CONECT C6' 4 C5' C7' 1H6' 2H6' CONECT C7' 4 C6' N3' 1H7' 2H7' CONECT N3' 3 C3 C7' 'HN3 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HO2 1 OE2 CONECT HA1 1 CA1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT HN3 1 N3 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT HN4 1 N4 CONECT 1HA4 1 CA4 CONECT 2HA4 1 CA4 CONECT HA5 1 CA5 CONECT HN5 1 N5 CONECT 1HB5 1 CB5 CONECT 2HB5 1 CB5 CONECT HA6 1 CA6 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT 1HB6 1 CB6 CONECT 2HB6 1 CB6 CONECT 1HG6 1 CG6 CONECT 2HG6 1 CG6 CONECT HO7 1 OE7 CONECT 'HN1 1 N1' CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 'HN2 1 N2' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H4' 1 C4' CONECT 2H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 1H7' 1 C7' CONECT 2H7' 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, HETNAM 2 TS2 22-TETRAOXO-1,2-DITHIA-6,9,13,18,21-PENTAAZA- HETNAM 3 TS2 CYCLOTETRACOS-23-YLCARBAMOYL]-BUTYRIC ACID FORMUL TS2 C27 H47 N9 O10 S2 RESIDUE TS3 97 CONECT N1 3 CA1 1HN1 2HN1 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 1HB1 2HB1 CONECT CG1 4 CB1 CD1 1HG1 2HG1 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 1HB2 2HB2 CONECT SG2 2 CB2 HS2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 1HA3 2HA3 CONECT C3 3 CA3 O3 N3' CONECT O3 1 C3 CONECT N4 3 CA4 HN4 C5 CONECT CA4 4 N4 C4 1HA4 2HA4 CONECT C4 3 CA4 O4 N1' CONECT O4 1 C4 CONECT C5 3 N4 CA O5 CONECT O5 1 C5 CONECT CA 4 C5 N5 CB HA CONECT N5 3 CA CD6 HN5 CONECT CB 4 CA SG 1HB 2HB 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 1HN6 2HN6 CONECT CB6 4 CA6 CG6 1HB6 2HB6 CONECT CG6 4 CB6 CD6 1HG6 2HG6 CONECT CD6 3 N5 CG6 O6 CONECT O6 1 CD6 CONECT N1' 3 C4 C1' 'HN1 CONECT C1' 4 N1' C2' 1H1' 2H1' CONECT C2' 4 C1' C3' 1H2' 2H2' CONECT N2' 3 C4' C3' 'HN2 CONECT C3' 4 C2' N2' 1H3' 2H3' CONECT C4' 4 N2' C5' 1H4' 2H4' CONECT C5' 4 C4' C6' 1H5' 2H5' CONECT C6' 4 C5' C7' 1H6' 2H6' CONECT C7' 4 C6' N3' 1H7' 2H7' CONECT N3' 3 C3 C7' 'HN3 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HO2 1 OE2 CONECT HA1 1 CA1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT HS2 1 SG2 CONECT HN3 1 N3 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT HN4 1 N4 CONECT 1HA4 1 CA4 CONECT 2HA4 1 CA4 CONECT HA 1 CA CONECT HN5 1 N5 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HSG 1 SG CONECT HA6 1 CA6 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT 1HB6 1 CB6 CONECT 2HB6 1 CB6 CONECT 1HG6 1 CG6 CONECT 2HG6 1 CG6 CONECT HO7 1 OE7 CONECT 'HN1 1 N1' CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 'HN2 1 N2' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H4' 1 C4' CONECT 2H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 1H7' 1 C7' CONECT 2H7' 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 1HN1 2HN1 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 1HB1 2HB1 CONECT CG1 4 CB1 CD1 1HG1 2HG1 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 1HB2 2HB2 CONECT SG2 2 CB2 SG5 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 1HA3 2HA3 CONECT C3 3 CA3 O3 N1' CONECT O3 1 C3 CONECT N4 3 CA4 HN4 C5 CONECT CA4 4 N4 C4 1HA4 2HA4 CONECT C4 3 CA4 O4 N1T CONECT O4 1 C4 CONECT C5 3 N4 CA5 O5 CONECT O5 1 C5 CONECT CA5 4 C5 N5 CB5 HA5 CONECT N5 3 CA5 CD6 HN5 CONECT CB5 4 CA5 SG5 1HB5 2HB5 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 1HN6 2HN6 CONECT CB6 4 CA6 CG6 1HB6 2HB6 CONECT CG6 4 CB6 CD6 1HG6 2HG6 CONECT CD6 3 N5 CG6 O6 CONECT O6 1 CD6 CONECT N1' 3 C3 C1' 'HN1 CONECT C1' 4 N1' C2' 1H1' 2H1' CONECT C2' 4 C1' C3' 1H2' 2H2' CONECT N2' 3 C4' C3' 'HN2 CONECT C3' 4 C2' N2' 1H3' 2H3' CONECT C4' 4 N2' C5' 1H4' 2H4' CONECT C5' 4 C4' C6' 1H5' 2H5' CONECT C6' 4 C5' C7' 1H6' 2H6' CONECT C7' 4 C6' N3' 1H7' 2H7' CONECT N3' 3 C7' 1HN3 2HN3 CONECT N1T 3 C4 C1T HN1 CONECT C1T 4 N1T C2T 1H1T 2H1T CONECT C2T 4 C1T C3T 1H2T 2H2T CONECT C3T 4 C2T N2T 1H3T 2H3T CONECT N2T 3 C3T C4T H2N CONECT C4T 4 N2T C5T 1H4T 2H4T CONECT C5T 4 C4T C6T 1H5T 2H5T CONECT C6T 4 C5T C7T 1H6T 2H6T CONECT C7T 4 C6T N3T 1H7T 2H7T CONECT N3T 3 C7T 1HNT 2HNT CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HO2 1 OE2 CONECT HA1 1 CA1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT HN3 1 N3 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT HN4 1 N4 CONECT 1HA4 1 CA4 CONECT 2HA4 1 CA4 CONECT HA5 1 CA5 CONECT HN5 1 N5 CONECT 1HB5 1 CB5 CONECT 2HB5 1 CB5 CONECT HA6 1 CA6 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT 1HB6 1 CB6 CONECT 2HB6 1 CB6 CONECT 1HG6 1 CG6 CONECT 2HG6 1 CG6 CONECT HO7 1 OE7 CONECT 'HN1 1 N1' CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 'HN2 1 N2' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H4' 1 C4' CONECT 2H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT 1HN3 1 N3' CONECT 2HN3 1 N3' CONECT HN1 1 N1T CONECT 1H1T 1 C1T CONECT 2H1T 1 C1T CONECT 1H2T 1 C2T CONECT 2H2T 1 C2T CONECT 1H3T 1 C3T CONECT 2H3T 1 C3T CONECT H2N 1 N2T CONECT 1H4T 1 C4T CONECT 2H4T 1 C4T CONECT 1H5T 1 C5T CONECT 2H5T 1 C5T CONECT 1H6T 1 C6T CONECT 2H6T 1 C6T CONECT 1H7T 1 C7T CONECT 2H7T 1 C7T CONECT 1HNT 1 N3T CONECT 2HNT 1 N3T END HET TS4 124 HETNAM TS4 GLUTATHIONYLSPERMIDINE DISULFIDE FORMUL TS4 C34 H66 N12 O10 S2 RESIDUE TS5 63 CONECT N1 3 CA1 1HN1 2HN1 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 1HB1 2HB1 CONECT CG1 4 CB1 CD1 1HG1 2HG1 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 1HB2 2HB2 CONECT SG2 2 CB2 HG2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 1HA3 2HA3 CONECT C3 3 CA3 O3 N1' CONECT O3 1 C3 CONECT N1' 3 C3 C1' 'HN1 CONECT C1' 4 N1' C2' 1H1' 2H1' CONECT C2' 4 C1' C3' 1H2' 2H2' CONECT N2' 3 C4' C3' 'HN2 CONECT C3' 4 C2' N2' 1H3' 2H3' CONECT C4' 4 N2' C5' 1H4' 2H4' CONECT C5' 4 C4' C6' 1H5' 2H5' CONECT C6' 4 C5' C7' 1H6' 2H6' CONECT C7' 4 C6' N3' 1H7' 2H7' CONECT N3' 3 C7' 1HN3 2HN3 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HO2 1 OE2 CONECT HA1 1 CA1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT HN3 1 N3 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT 'HN1 1 N1' CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 'HN2 1 N2' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H4' 1 C4' CONECT 2H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT 1HN3 1 N3' CONECT 2HN3 1 N3' CONECT HG2 1 SG2 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 C5 O5 H4 CONECT O5 2 C4 HO5 CONECT C5 4 C4 C6 O7 H5 CONECT C6 4 C1 C5 1H6 2H6 CONECT O7 2 C5 C8 CONECT C8 4 O7 C9 C11 H8 CONECT C9 4 C1 C8 1H9 2H9 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 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- HETNAM 2 TSA DICARBOXYLIC ACID FORMUL TSA C10 H12 O6 RESIDUE TSB 51 CONECT CG2 41HG2 2HG2 3HG2 CB CONECT N 3 CA 1HN1 2HN1 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* 1H5* 2H5* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 1 CG2 CONECT H2 1 C2 CONECT H8 1 C8 CONECT 1HN6 1 N6 CONECT 2HN6 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT HN8 1 N8 CONECT HA 1 CA CONECT HB 1 CB CONECT HG1 1 OG1 CONECT 1HN1 1 N CONECT 2HN1 1 N 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 HO1 CA CONECT CA 4 O1 HA N CB CONECT N 3 CA 1HN 2HN CONECT CB 4 CA 1HB 2HB CG CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG HD1 NE1 CONECT NE1 3 CD1 HE1 CE2 CONECT CE2 3 NE1 CZ2 CD2 CONECT CD2 3 CG CE2 CE3 CONECT CZ2 3 CE2 HZ2 CH2 CONECT CH2 3 CZ2 HH2 CZ3 CONECT CZ3 3 CH2 HZ3 CE3 CONECT CE3 3 CD2 CZ3 HE3 CONECT HO1 1 O1 CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 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 C2 O12 O13 CONECT O12 1 C1 CONECT O13 1 C1 CONECT C2 4 C1 C3 1D2 2D2 CONECT C3 4 C2 SI4 1D3 2D3 CONECT SI4 4 C3 C4 C5 C6 CONECT C4 4SI4 1H4 2H4 3H4 CONECT C5 4SI4 1H5 2H5 3H5 CONECT C6 4SI4 1H6 2H6 3H6 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1D3 1 C3 CONECT 2D3 1 C3 CONECT 1D2 1 C2 CONECT 2D2 1 C2 END HET TSD 22 HETNAM TSD 3-TRIMETHYLSILYL-PROPIONATE-2,2,3,3,-D4 FORMUL TSD C6 H9 O2 SI1 D4 RESIDUE TSE 13 CONECT C3P 3 O4P O5P C2P CONECT O4P 2 C3P H4P CONECT O5P 1 C3P CONECT P 4 C2P S1P O3P O2P CONECT S1P 1 P CONECT C2P 4 C3P P 1H2P 2H2P CONECT O3P 2 P 3HOP CONECT O2P 2 P 2HOP CONECT H4P 1 O4P CONECT 1H2P 1 C2P CONECT 2H2P 1 C2P CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P 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 1H18 2H18 CONECT C17 4 C18 C16 1H17 2H17 CONECT C16 4 C17 C15 1H16 2H16 CONECT C15 4 C16 N5 1H15 2H15 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 1H10 2H10 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 1H14 2H14 CONECT O26 2 C14 H26 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H3 1 N3 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H1 1 N1 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 1H14 1 C14 CONECT 2H14 1 C14 CONECT H26 1 O26 CONECT H3P 1 O3P CONECT H1P 1 O1P 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 N4 O10 F2 P1 RESIDUE TSH 22 CONECT N 2 HN CA CONECT CA 3 N HA CB CONECT CB 4 CA 1HB 2HB CG CONECT CG 3 CB CD1 CD2 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 1HB 1 CB CONECT 2HB 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 TSH 22 HETNAM TSH 2-(1H-INDOL-3-YL)ETHANIMINE FORMUL TSH C10 H10 N2 RESIDUE TSI 21 CONECT C2 4 N1 C3 HC2 HC1 CONECT N1 3 C2 1HN1 2HN1 CONECT C3 4 C2 C5 O4 C6 CONECT C5 4 C3 1HC 2HC 3HC CONECT O4 2 C3 HO4 CONECT C6 4 C3 O7 C8 HC6 CONECT C8 4 C6 1H A 2H B 3H C CONECT O7 2 C6 HO7 CONECT HC1 1 C2 CONECT HC2 1 C2 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HC 1 C5 CONECT 2HC 1 C5 CONECT 3HC 1 C5 CONECT HO4 1 O4 CONECT HC6 1 C6 CONECT HO7 1 O7 CONECT 1H A 1 C8 CONECT 2H B 1 C8 CONECT 3H C 1 C8 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 1H14 2H14 3H14 CONECT C2 4 C14 C20 C3 S1 CONECT S1 3 C2 O12 O13 CONECT O12 2 S1 H12 CONECT O13 1 S1 CONECT C20 4 C2 1H20 2H20 3H20 CONECT C3 4 C2 N4 C9 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 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H11 1 O11 CONECT H12 1 O12 END HET TSL 28 HETNAM TSL TRANS-ENAMINE INTERMEDIATE OF SULBACTAM FORMUL TSL C8 H13 N1 O5 S1 RESIDUE TSM 16 CONECT S 3 C O1S O2S CONECT O1S 1 S CONECT O2S 1 S CONECT C 4 S C1 C2 C3 CONECT C1 4 C 1H1 2H1 3H1 CONECT C2 4 C 1H2 2H2 3H2 CONECT C3 4 C 1H3 2H3 3H3 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 END HET TSM 16 HETNAM TSM TERT-BUTYLSULFONYL GROUP FORMUL TSM C4 H9 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 1H2 CONECT C3 3 C2 C4 1H3 CONECT C4 3 N2 C3 C5 CONECT C5 3 C4 C6 1H5 CONECT C6 3 C1 C5 1H6 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 1H11 CONECT C12 3 C11 C13 1H12 CONECT C13 3 O2 N1 C12 CONECT C14 4 C8 1H14 2H14 3H14 CONECT C15 4 C10 1H15 2H15 3H15 CONECT C17 4 N2 1H17 2H17 3H17 CONECT C16 4 N2 1H16 2H16 3H16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H11 1 C11 CONECT 1H12 1 C12 CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT 1H3 1 C3 CONECT 1H2 1 C2 CONECT 1H5 1 C5 CONECT 1H6 1 C6 CONECT H9 1 C9 CONECT H8 1 C8 END HET TSN 44 HETSYN TSN 7-[4-(DIMETHYLAMINO)PHENYL]-N-HYDROXY-4,6-DIMETHYL-7- HETSYN 2 TSN OXO-2,4-HEPTADIENAMIDE HETNAM TSN TRICHOSTATIN A FORMUL TSN C17 H22 N2 O3 RESIDUE TSP 36 CONECT P 4 O5* O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* O4* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* S3* H3* CONECT S3* 2 C3* *HS3 CONECT C2* 4 C3* C1* 1H2* 2H2* 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 C5M CONECT C5M 4 C5 1H5M 2H5M 3H5M CONECT C6 3 N1 C5 H6 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT *HS3 1 S3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT HN3 1 N3 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 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 TSS 24 CONECT N1 31HN1 2HN1 CA CONECT CA 4 N1 1HA 2HA CB CONECT CB 4 CA 1HB 2HB CG CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG HD1 NE1 CONECT NE1 3 CD1 HE1 CE2 CONECT CE2 3 NE1 CZ2 CD2 CONECT CD2 3 CG CE2 CE3 CONECT CZ2 3 CE2 HZ2 CH2 CONECT CH2 3 CZ2 HH2 CZ3 CONECT CZ3 3 CH2 HZ3 CE3 CONECT CE3 3 CD2 CZ3 HE3 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 1H1 2H1 CONECT C2 4 C1 N1 1H2 2H2 CONECT N1 3 C2 C3 S2 CONECT C3 4 N1 C4 C5 H3 CONECT C4 4 S1 C3 1H4 2H4 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 1H7 2H7 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 1H10 2H10 3H10 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 1H17 2H17 3H17 CONECT O4 1 S2 CONECT O5 1 S2 CONECT C18 4 C9 1H18 2H18 3H18 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H9 1 C9 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT HO2 1 O2 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 END HET TST 53 HETSYN TST (3R)-4-(P-TOLUENESULFONYL)-1,4-THIAZANE-3-CARBOXYLIC HETSYN 2 TST ACID-L-LEUCINE HETNAM TST 4-METHYL-2-{[4-(TOLUENE-4-SULFONYL)-THIOMORPHOLINE-3- HETNAM 2 TST CARBONYL]-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 1H7 2H7 3H7 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 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 1H31 2H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 1H33 2H33 CONECT N6 3 C5 C41 C7 CONECT C41 4 N6 C42 1H41 2H41 CONECT C42 4 C41 C43 1H42 2H42 CONECT C43 4 C42 C44 1H43 2H43 CONECT C44 4 C43 1H44 2H44 3H44 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 1H9 CONECT C11 3 N12 N9 C14 CONECT C14 4 C11 C21 1H14 2H14 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 1HN CONECT C 3 N O C4 CONECT O 1 C CONECT C4 4 C 1H4 2H4 3H4 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1HN 1 N CONECT H25 1 C25 CONECT H26 1 C26 CONECT H22 1 C22 CONECT H23 1 C23 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H9 1 N9 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT H32 1 C32 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 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- HETNAM 2 TSX PURIN-8-YLMETHYL)-PHENYL]-ACETAMIDE FORMUL TSX C21 H25 N5 O3 RESIDUE TTA 45 CONECT AS 4 C1 C7 C13 C19 CONECT C1 3AS 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 3AS 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 3AS 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 3AS 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 1H 2H 3H CONECT C2 3 C C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C10 C5 CONECT C5 3 C4 H5 C6 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 H9 C10 CONECT C10 3 C4 C9 H10 CONECT C11 3 C2 C12 C16 CONECT C12 3 C11 H12 C13 CONECT C13 3 C12 H13 C14 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 1H18 2H18 3H18 CONECT C19 4 C17 1H19 2H19 3H19 CONECT C20 4 C17 1H20 2H20 C21 CONECT C21 4 C20 1H21 2H21 C22 CONECT C22 4 C14 C21 C23 C24 CONECT C23 4 C22 1H23 2H23 3H23 CONECT C24 4 C22 1H24 2H24 3H24 CONECT HO 1 O CONECT H9 1 C9 CONECT H10 1 C10 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H 1 C CONECT 2H 1 C CONECT 3H 1 C END HET TTB 54 HETSYN TTB TTNPB HETNAM TTB 4-[(1E)-2-(5,5,8,8-TETRAMETHYL-5,6,7,8- HETNAM 2 TTB TETRAHYDRONAPHTHALEN-2-YL)PROP-1-ENYL]BENZOIC ACID FORMUL TTB C24 H28 O2 RESIDUE TTC 54 CONECT C25 4 C31 C21 1H25 2H25 CONECT C31 4 C25 1H31 2H31 3H31 CONECT C21 4 C25 O24 C16 C20 CONECT O24 2 C21 1H24 CONECT C16 3 C21 C15 C17 CONECT C20 3 C21 O23 O22 CONECT C15 3 C16 C14 C19 CONECT C17 3 C16 C13 1H17 CONECT O23 1 C20 CONECT O22 2 C20 C19 CONECT C14 3 C15 O18 N12 CONECT C19 4 C15 O22 1H19 2H19 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 1H11 2H11 CONECT C8 3 C9 C11 C7 CONECT N10 2 C9 C5 CONECT C7 3 C8 C6 1H7 CONECT C5 3 N10 C6 C4 CONECT C6 3 C7 C5 C1 CONECT C4 3 C5 C3 1H4 CONECT C1 3 C6 C2 C27 CONECT C3 3 C4 C2 1H3 CONECT C2 3 C1 C3 O26 CONECT C27 4 C1 N28 1H27 2H27 CONECT N28 3 C27 C29 C30 CONECT C29 4 N28 1H29 2H29 3H29 CONECT C30 4 N28 1H30 2H30 3H30 CONECT O26 2 C2 1H26 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H24 1 O24 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H17 1 C17 CONECT 1H7 1 C7 CONECT 1H26 1 O26 CONECT 1H3 1 C3 CONECT 1H4 1 C4 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H27 1 C27 CONECT 2H27 1 C27 END HET TTC 54 HETSYN TTC TOPOTECAN, HYCAMTIN HETNAM TTC (S)-10-[(DIMETHYLAMINO)METHYL]-4-ETHYL-4,9-DIHYDROXY- HETNAM 2 TTC 1H-PYRANO[3',4':6,7]INOLIZINO[1,2-B]-QUINOLINE-3, HETNAM 3 TTC 14(4H,12H)-DIONE FORMUL TTC C23 H23 N3 O5 RESIDUE TTD 69 CONECT P 4 O5* O1P O3P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4R 1H5* 2H5* CONECT C4R 4 C5* O4* C3R H4R CONECT O4* 2 C4R C1* CONECT C3R 4 C4R O3R H3R C2* CONECT O3R 2 C3R PB CONECT C2* 4 C3R 1H2* 2H2* C1* CONECT C1* 4 O4* C2* H1* N1 CONECT N1 3 C1* C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 HN3 C4 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C5A C6 C5T CONECT C5A 4 C5 1H5A 2H5A 3H5A CONECT C6 4 N1 C5 H6 C6T CONECT PB 4 O3R O5R O5P O4P CONECT O5P 1 PB CONECT O4P 2 PB H4P CONECT O5R 2 PB C5R CONECT C5R 4 O5R C4* 1H5R 2H5R CONECT O4R 2 C1R C4* CONECT C2R 4 C3* 1H2R 2H2R C1R CONECT C1R 4 O4R C2R H1R N1T CONECT N1T 3 C1R C6T C2T CONECT C2T 3 N1T O2T N3T CONECT O2T 1 C2T CONECT N3T 3 C2T HT C4T CONECT C4T 3 N3T O4T C5T CONECT O4T 1 C4T CONECT C5T 4 C5 C4T C6T C5M CONECT C5M 4 C5T 1H5M 2H5M 3H5M 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* H3T CONECT HT 1 N3T CONECT H1 1 C3* CONECT 1H2R 1 C2R CONECT 2H2R 1 C2R CONECT H1R 1 C1R CONECT H4* 1 C4* CONECT 1H5R 1 C5R CONECT 2H5R 1 C5R CONECT H4P 1 O4P CONECT H3R 1 C3R CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H4R 1 C4R CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT HN3 1 N3 CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 3H5A 1 C5A CONECT H6 1 C6 CONECT H6T 1 C6T CONECT H3T 1 O3* CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M END HET TTD 69 HETSYN TTD [(3S,4S,9S,10R,12R,15AR,18BS,18CS)-3,7-DIHYDROXY-15A, HETSYN 2 TTD 15B-DIMETHYL-7-OXIDO-13,15,16,18-TETRAOXOHEXADECAHYDRO HETSYN 3 TTD -1H-1,4-EPOXY-9,12-METHANO-6,8,11-TRIOXA-12A,14,17,18A HETSYN 4 TTD -TETRAAZA-7-PHOSPHACYCLOHEXADECA[1,2,3,4-DEF] HETSYN 5 TTD BIPHENYLEN-10-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 N3 O2 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT C5 3 C4 C6 C5M CONECT C5M 4 C5 1H5M 2H5M 3H5M CONECT C6 3 N1 C5 H6 CONECT C1* 4 N1 C2* O4* H1* CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C3* 4 C2* C4* O3* H3* CONECT O3* 2 C3* 3HO* CONECT C4* 4 C3* O4* C5* H4* CONECT O4* 2 C1* C4* CONECT C5* 4 C4* O5* 1H5* 2H5* CONECT O5* 2 C5* PA CONECT PA 4 O5* O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B CC CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT CC 4 PB PG 1HCC 2HCC CONECT PG 4 CC O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG 2HOG CONECT O3G 2 PG 3HOG CONECT HN3 1 N3 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT H6 1 C6 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT 3HO* 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 1HCC 1 CC CONECT 2HCC 1 CC CONECT 2HOG 1 O2G CONECT 3HOG 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 C4 H1 C2 CONECT C2 3 C1 H2 C3 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 1H6 2H6 C7 CONECT C7 3 C6 O2 C8 CONECT C8 4 C7 F1 F2 F3 CONECT O2 1 C7 CONECT F1 1 C8 CONECT F2 1 C8 CONECT F3 1 C8 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT 1H6 1 C6 CONECT 2H6 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 O2 F3 S1 RESIDUE TTG 57 CONECT C25 4 C31 C21 1H25 2H25 CONECT C31 4 C25 1H31 2H31 3H31 CONECT C21 4 C25 O24 C16 C20 CONECT O24 2 C21 1H24 CONECT C16 3 C21 C15 C17 CONECT C20 3 C21 O23 O22 CONECT C15 3 C16 C14 C19 CONECT C17 3 C16 C13 1H17 CONECT O23 1 C20 CONECT O22 2 C20 OH22 CONECT C14 3 C15 O18 N12 CONECT C19 4 C15 O19 1H19 2H19 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 1H11 2H11 CONECT C8 3 C9 C11 C7 CONECT N10 2 C9 C5 CONECT C7 3 C8 C6 1H7 CONECT C5 3 N10 C6 C4 CONECT C6 3 C7 C5 C1 CONECT C4 3 C5 C3 1H4 CONECT C1 3 C6 C2 C27 CONECT C3 3 C4 C2 1H3 CONECT C2 3 C1 C3 O26 CONECT C27 4 C1 N28 1H27 2H27 CONECT N28 3 C27 C29 C30 CONECT C29 4 N28 1H29 2H29 3H29 CONECT C30 4 N28 1H30 2H30 3H30 CONECT O26 2 C2 1H26 CONECT O19 2 C19 OH19 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H24 1 O24 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H17 1 C17 CONECT 1H7 1 C7 CONECT 1H26 1 O26 CONECT 1H3 1 C3 CONECT 1H4 1 C4 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT OH19 1 O19 CONECT OH22 1 O22 END HET TTG 57 HETSYN TTG HYDROLYZED PRODUCT OF TOPOTECAN HETNAM TTG 2-(1-DIMETHYLAMINOMETHYL-2-HYDROXY-8-HYDROXYMETHYL-9- HETNAM 2 TTG OXO-9,11-DIHYDRO-INDOLIZINO[1,2-B]QUINOLIN-7-YL)-2- HETNAM 3 TTG HYDROXY-BUTYRIC ACID FORMUL TTG C23 H25 N3 O6 RESIDUE TTH 54 CONECT C20 4 C18 1H20 2H20 3H20 CONECT C19 4 C18 1H19 2H19 3H19 CONECT C18 3 C20 C19 C17 CONECT C17 3 C18 C16 H17 CONECT C16 4 C17 C15 1H16 2H16 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C13 3 C14 C15 C12 CONECT C15 4 C16 C13 1H15 2H15 CONECT C12 3 C13 C11 H12 CONECT C11 4 C12 C9 1H11 2H11 CONECT C9 4 C11 C8 1HC9 2HC9 CONECT C8 3 C9 C10 C7 CONECT C10 4 C8 1H10 2H10 3H10 CONECT C7 3 C8 C6 HC7 CONECT C6 4 C7 C5 1HC6 2HC6 CONECT C5 4 C6 C3 1HC5 2HC5 CONECT C3 3 C5 C4 C2 CONECT C4 4 C3 1HC4 2HC4 3HC4 CONECT C2 3 C3 C1 HC2 CONECT C1 4 C2 1HC1 2HC1 3HC1 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT HC7 1 C7 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 3HC4 1 C4 CONECT HC2 1 C2 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 3HC1 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 HAB CAL CONECT CAL 4 OAB HAL CAJ CAK CONECT CAJ 3 CAL CAF CAI CONECT CAF 3 CAJ HAF CAD CONECT CAD 3 CAF HAD CAC CONECT CAC 3 CAD HAC CAE CONECT CAE 3 CAC HAE CAI CONECT CAI 3 CAJ CAE CAG CONECT CAG 4 CAI 1HAG 2HAG CAH CONECT CAH 4 CAG 1HAH 2HAH CAK CONECT CAK 4 CAL CAH HAK NAA CONECT NAA 3 CAK 1HAA 2HAA 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 1HAG 1 CAG CONECT 2HAG 1 CAG CONECT 1HAH 1 CAH CONECT 2HAH 1 CAH CONECT HAK 1 CAK CONECT 1HAA 1 NAA CONECT 2HAA 1 NAA END HET TTL 25 HETSYN TTL TRANS-(1S,2S)-1-HYDROXY-2-AMINO-1,2,3,4 HETSYN 2 TTL TETRAHYDRONAPHTHALENE, 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 O5* O1P O3P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* C2* H1* N1 CONECT N1 3 C1* C6 C2 CONECT C6 3 N1 H6 C5 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N3 3 C2 C4 C1Q CONECT C1Q 4 N3 H1Q H2Q C2Q CONECT C2Q 4 C1Q H2 H3Q H4Q CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 1H5M 2H5M 3H5M CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H3T CONECT O3P 2 P 3HOP CONECT H3T 1 O3* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P 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 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M 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 HO3 1 O3 CONECT H2 1 C2 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 3AS 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 3AS 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 3AS 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 3AS 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 HO1 1 O1 CONECT HO2 1 O2 CONECT H23 1 C23 CONECT H24 1 C24 END HET TTO 47 HETNAM TTO (3,4-DIHYDROXY-PHENYL)-TRIPHENYL-ARSONIUM FORMUL TTO C24 H20 O2 AS1 1+ RESIDUE TTP 46 CONECT PA 4 O5* O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG 2HOG CONECT O3G 2 PG 3HOG CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* O4* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* *HO3 CONECT C2* 4 C3* C1* 1H2* 2H2* 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 C5M CONECT C5M 4 C5 1HM5 2HM5 3HM5 CONECT C6 3 N1 C5 H6 CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 2HOG 1 O2G CONECT 3HOG 1 O3G CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT HN3 1 N3 CONECT 1HM5 1 C5M CONECT 2HM5 1 C5M CONECT 3HM5 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 1HN 2HN CONECT CA 4 N CB C HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB CONECT CG 3 CB CD2 CD1 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE3 CE2 CONECT NE1 3 CD1 CE2 HNE1 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 1HN2 2HN2 CONECT OXT 2 C HOXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD1 1 CD1 CONECT HNE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT HO2 1 O2 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HOXT 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 HM1 HM2 CL 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 CE3 CE2 CONECT NE1 3 CD1 CE2 CJ1 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 HH2 1 CH2 CONECT HZ3 1 CZ3 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HN1 1 CN1 CONECT HN2 1 CN1 CONECT HN3 1 CN1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA1 1 CA CONECT HA2 1 CA CONECT HM1 1 CM CONECT HM2 1 CM 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 HN2 CONECT CA 4 N C CB HA CONECT CB 4 CA CG 1HB 2HB CONECT C 3 CA O OXT CONECT O 1 C CONECT CG 3 CB CD2 CD1 CONECT CD1 3 CG CE1 OD1 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 C4* C2* H3* CONECT C2* 3 C3* C1* H2* CONECT C1* 3 C2* C2 C6* CONECT C6* 3 C1* C5* H6* CONECT C5* 3 C6* C4* H5* CONECT C4* 3 C3* C5* O1 CONECT C2 4 C1* C1 1H2 2H2 CONECT C1 4 NE2 C2 1H1 2H1 CONECT O1 2 C4* HO1 CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD2 1 CD2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H6* 1 C6* CONECT H5* 1 C5* CONECT HO1 1 O1 CONECT H3* 1 C3* CONECT H2* 1 C2* CONECT HH 1 OH CONECT HE1 1 CE1 CONECT HXT 1 OXT END HET TTS 42 HETNAM TTS 3-((3E)-4-HYDROXY-3-{[2-(4-HYDROXYPHENYL)ETHYL]IMINO}- HETNAM 2 TTS 6-OXOCYCLOHEXA-1,4-DIEN-1-YL)ALANINE FORMUL TTS C17 H18 N2 O5 RESIDUE TTX 60 CONECT C7 4 N1 1H7 2H7 3H7 CONECT N1 3 C7 C15 C6 CONECT C15 3 N1 C16 C14 CONECT C16 3 C15 C17 1H16 CONECT C17 3 C16 C22 C18 CONECT C22 3 C17 C21 1H22 CONECT C21 3 C22 C20 1H21 CONECT C20 3 C21 C19 1H20 CONECT C19 3 C20 C18 1H19 CONECT C18 3 C17 C19 1H18 CONECT C6 3 N1 O1 C5 CONECT O1 1 C6 CONECT C5 4 C6 C4 N2 1H5 CONECT C4 4 C5 C2 1H4 2H4 CONECT C2 4 C4 C1 C3 1H2 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C3 4 C2 1H3 2H3 3H3 CONECT N2 3 C5 C8 1HN2 CONECT C8 3 N2 O2 C9 CONECT O2 1 C8 CONECT C9 4 C8 C10 N3 1H9 CONECT C10 4 C9 1H10 2H10 3H10 CONECT N3 3 C9 C11 C12 CONECT C11 4 N3 1H11 2H11 3H11 CONECT C12 3 N3 O3 C13 CONECT O3 1 C12 CONECT C13 4 C12 N4 1H13 2H13 CONECT N4 3 C13 C14 1HN4 CONECT C14 3 C15 N4 O4 CONECT O4 1 C14 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 1H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H16 1 C16 CONECT 1H18 1 C18 CONECT 1H19 1 C19 CONECT 1H20 1 C20 CONECT 1H21 1 C21 CONECT 1H22 1 C22 CONECT 1HN4 1 N4 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H9 1 C9 CONECT 1HN2 1 N2 END HET TTX 60 HETSYN TTX '(CYCLO[L-LEUCYL-N-METHYL-TRANS-DEHYDROPHENYLALANYL- HETSYN 2 TTX GLYCYL-METHYL-L-ALANYL]) HETNAM TTX TENTOXIN FORMUL TTX C22 H30 N4 O4 RESIDUE TUD 79 CONECT C1 4 C2 C10 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 O7 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 C14 C9 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C17 C14 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C19 4 C10 1H19 2H19 3H19 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C22 4 C20 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT O25 1 C24 CONECT C24 3 C23 O25 N26 CONECT N26 3 C24 C25 H26 CONECT C25 4 N26 C26 1H25 2H25 CONECT C26 4 C25 S27 1H26 2H26 CONECT S27 4 C26 O28 O29 O30 CONECT O28 1 S27 CONECT O29 1 S27 CONECT O30 2 S27 H30 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT H20 1 C20 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H26 1 N26 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H30 1 O30 CONECT H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H14 1 C14 CONECT H8 1 C8 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 END HET TUD 79 HETSYN TUD 2-(((3ALPHA,5BETA,7ALPHA)-3,7-DIHYDROXY-24-OXOCHOLAN- HETSYN 2 TUD 24-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 H4G O4G CONECT C5G 4 C4G O5G H5G C6G CONECT C2G 4 C3G C1G H2G CZH CONECT C1G 4 C2G O5G 1H1G 2H1G 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 2H2A 3H2A CONECT C3A 4 C2A C4A 3H3A 2H3A CONECT C4A 4 C3A C5A 2H4A 3H4A CONECT C5A 4 C4A C6A 3H5A 2H5A CONECT C6A 4 C5A C7A 2H6A 3H6A CONECT C7A 4 C6A C8A 3H7A 2H7A CONECT C8A 4 C7A C9A 2H8A 3H8A CONECT C9A 4 C8A CAA 3H9A 2H9A CONECT CAA 4 C9A CBA 2HAA 3HAA CONECT CBA 4 CAA CCA 3HBA 2HBA CONECT CCA 4 CBA CDA 2HCA 3HCA CONECT CDA 4 CCA CEA 3HDA 2HDA CONECT CEA 4 CDA 1HEA 2HEA 3HEA CONECT CZH 4 C2G 2HZH 3HZH CYH CONECT CYH 3 CZH OYH NXH CONECT OYH 1 CYH CONECT NXH 3 CYH 1HNH OXH CONECT OXH 2 NXH 1HOH CONECT O4G 2 C4G 4HOG CONECT C6G 4 C5G 2H6G 3H6G O6G CONECT O6G 2 C6G 6HOG CONECT H3G 1 C3G CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT 3H3A 1 C3A CONECT 2H3A 1 C3A CONECT 2H4A 1 C4A CONECT 3H4A 1 C4A CONECT 3H5A 1 C5A CONECT 2H5A 1 C5A CONECT 2H6A 1 C6A CONECT 3H6A 1 C6A CONECT 3H7A 1 C7A CONECT 2H7A 1 C7A CONECT 2H8A 1 C8A CONECT 3H8A 1 C8A CONECT 3H9A 1 C9A CONECT 2H9A 1 C9A CONECT 2HAA 1 CAA CONECT 3HAA 1 CAA CONECT 3HBA 1 CBA CONECT 2HBA 1 CBA CONECT 2HCA 1 CCA CONECT 3HCA 1 CCA CONECT 3HDA 1 CDA CONECT 2HDA 1 CDA CONECT 1HEA 1 CEA CONECT 2HEA 1 CEA CONECT 3HEA 1 CEA CONECT 1H1G 1 C1G CONECT 2H1G 1 C1G CONECT H2G 1 C2G CONECT H4G 1 C4G CONECT H5G 1 C5G CONECT 2HZH 1 CZH CONECT 3HZH 1 CZH CONECT 1HNH 1 NXH CONECT 1HOH 1 OXH CONECT 2H6G 1 C6G CONECT 3H6G 1 C6G CONECT 4HOG 1 O4G CONECT 6HOG 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 1HAJ 2HAJ CONECT CAM 4 CAJ CAH 1HAM 2HAM CONECT CAH 4 CAM CAO CAB HAH CONECT CAO 4 CAH 1HAO 2HAO 3HAO CONECT CAB 4 CAH OAA CAC HAB CONECT OAA 2 CAB CAD CONECT CAD 4 OAA CAF 1HAD 2HAD CONECT CAF 4 CAD CAN CAC HAF CONECT CAN 4 CAF 1HAN 2HAN 3HAN CONECT CAC 4 CAB CAF CAK HAC CONECT CAK 4 CAC 1HAK 2HAK 3HAK CONECT CAL 4 CAE CAP 1HAL 2HAL CONECT CAP 4 CAL CAW 1HAP 2HAP CONECT CAW 4 CAP CAS 1HAW 2HAW CONECT CAS 4 CAW CAX 1HAS 2HAS CONECT CAX 4 CAS CAT 1HAX 2HAX CONECT CAT 4 CAX CAU 1HAT 2HAT CONECT CAU 4 CAT CAV 1HAU 2HAU CONECT CAV 4 CAU CAR 1HAV 2HAV CONECT CAR 4 CAV CAQ 1HAR 2HAR CONECT CAQ 4 CAR CAY 1HAQ 2HAQ CONECT CAY 4 CAQ 1HAY 2HAY 3HAY CONECT 1HAL 1 CAL CONECT 2HAL 1 CAL CONECT 1HAJ 1 CAJ CONECT 2HAJ 1 CAJ CONECT 1HAM 1 CAM CONECT 2HAM 1 CAM CONECT HAH 1 CAH CONECT 1HAO 1 CAO CONECT 2HAO 1 CAO CONECT 3HAO 1 CAO CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT HAF 1 CAF CONECT 1HAN 1 CAN CONECT 2HAN 1 CAN CONECT 3HAN 1 CAN CONECT 1HAK 1 CAK CONECT 2HAK 1 CAK CONECT 3HAK 1 CAK CONECT 1HAP 1 CAP CONECT 2HAP 1 CAP CONECT 1HAW 1 CAW CONECT 2HAW 1 CAW CONECT 1HAS 1 CAS CONECT 2HAS 1 CAS CONECT 1HAX 1 CAX CONECT 2HAX 1 CAX CONECT 1HAT 1 CAT CONECT 2HAT 1 CAT CONECT 1HAU 1 CAU CONECT 2HAU 1 CAU CONECT 1HAV 1 CAV CONECT 2HAV 1 CAV CONECT 1HAR 1 CAR CONECT 2HAR 1 CAR CONECT 1HAQ 1 CAQ CONECT 2HAQ 1 CAQ CONECT 1HAY 1 CAY CONECT 2HAY 1 CAY CONECT 3HAY 1 CAY END HET TWN 67 HETNAM TWN (3S)-3-[(2S,3S,4R)-3,4-DIMETHYLTETRAHYDROFURAN-2-YL] HETNAM 2 TWN BUTYL LAURATE FORMUL TWN C22 H42 O3 RESIDUE TWT 68 CONECT C1 4 C2 1H1C 2H1C 3H1C CONECT C2 4 C1 C3 1H2C 2H2C CONECT C3 4 C2 C4 1H3C 2H3C CONECT C4 4 C3 C5 1H4C 2H4C CONECT C5 4 C4 C6 1H5C 2H5C CONECT C6 4 C5 C7 1H6C 2H6C CONECT C7 4 C6 C8 1H7C 2H7C CONECT C8 4 C7 C9 1H8C 2H8C CONECT C9 4 C8 C10 1H9C 2H9C CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 1H22 2H22 3H22 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 3H1C 1 C1 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 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 1H4 2H4 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 HON 1 ON CONECT HN 1 N CONECT HO1 1 O1 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET TX4 26 HETNAM TX4 L-THREONOHYDROXAMATE 4-PHOSPHATE FORMUL TX4 C4 H12 N1 O8 P1 RESIDUE TX5 69 CONECT O2 2 C3 HO2 CONECT C1 4 O1 H1 C10 C2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 O2 C2 C4 H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 3 C4 C10 C6 CONECT C6 3 C5 H6 C7 CONECT C7 3 C6 H7 C8 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 1H9 2H9 C11 CONECT C10 4 C1 C5 1H10 2H10 CONECT C11 4 C9 1H11 2H11 C12 CONECT C12 4 C11 1H12 2H12 C13 CONECT C13 4 C12 C18 C14 C17 CONECT C14 4 C8 C13 H14 C15 CONECT C15 4 C14 1H15 2H15 C16 CONECT C16 4 C15 1H16 2H16 C17 CONECT C17 4 C13 C16 H17 C20 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C20 4 C17 H20 C21 C22 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C22 4 C20 1H22 2H22 C23 CONECT O1 2 C1 HO1 CONECT C23 2 C22 C24 CONECT C24 2 C23 C25 CONECT C25 4 C24 O3 C27 C26 CONECT C27 4 C25 1H27 2H27 3H27 CONECT C26 4 C25 1H26 2H26 3H26 CONECT O3 2 C25 HO3 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H6 1 C6 CONECT H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT HO3 1 O3 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H3 1 C3 CONECT HO2 1 O2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 END HET TX5 69 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- HETNAM 2 TX5 6-METHYLHEPT-4-YN-2-YL)-7A-METHYL-1H-INDEN-4(7AH)- HETNAM 3 TX5 YLIDENE)ETHYLIDENE)CYCLOHEXANE-1,3-DIOL FORMUL TX5 C26 H40 O3 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 C18 C22 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 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 O16 1H15 2H15 CONECT O16 2 C15 H16 CONECT C8 3 C11 C9 C7 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 1H3 2H3 CONECT C2 4 C3 N1 1H2 2H2 CONECT N1 3 C2 C31 C30 CONECT C31 4 N1 1H31 2H31 3H31 CONECT C30 4 N1 1H30 2H30 3H30 CONECT H29 1 O29 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H16 1 O16 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H6 1 C6 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 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 1H6 2H6 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 1H14 2H14 CONECT C15 4 C1 C11 C16 C17 CONECT C16 4 C15 1H16 2H16 3H16 CONECT C17 4 C15 1H17 2H17 3H17 CONECT C18 4 C12 1H18 2H18 3H18 CONECT C19 4 C8 1H19 2H19 3H19 CONECT C20 4 C4 O4 1H20 2H20 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 1H32 2H32 3H32 CONECT C33 4 C31 1H33 2H33 3H33 CONECT C34 4 C31 1H34 2H34 3H34 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 1H43 2H43 3H43 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT HO1 1 O1 CONECT HO5 1 O5 CONECT HO7 1 O7 CONECT HO0 1 O10 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 CONECT HN1 1 N1 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 3H43 1 C43 END HET TXL 111 HETNAM TXL TAXOTERE FORMUL TXL C43 H53 N1 O14 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* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* O3* C2* H3* CONECT O3* 2 C3* 3HO* CONECT C2* 4 C3* O2* C1* H2* CONECT O2* 2 C2* 2HO* 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 1H6 2H6 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 1HN 2HN CONECT CA 4 NH2 C CB HA CONECT C 4 OPP CA 1H 2H CONECT CB 4 CA CG 1HB 2HB 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 3HO* 1 O3* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT 1H6 1 N6 CONECT 2H6 1 N6 CONECT H2 1 C2 CONECT 1H 1 C CONECT 2H 1 C CONECT HA 1 CA CONECT 1HN 1 NH2 CONECT 2HN 1 NH2 CONECT 1HB 1 CB CONECT 2HB 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 HETNAM 2 TYA ESTER ADENOSIN-5'YL ESTER FORMUL TYA C19 H24 N6 O8 P1 1- RESIDUE TYB 23 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O HC CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB 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 HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HH 1 OH CONECT HC 1 C 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 CB C 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 HH CZ CONECT CZ 3 CE1 CE2 OH CONECT NXT 3 C 1HT2 2HT2 CONECT H0 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 1HT2 1 NXT CONECT 2HT2 1 NXT CONECT H 1 N 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 2HOA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PB 3HOB CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* O4* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* *HO3 CONECT C2* 4 C3* C1* 1H2* 2H2* 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 C5M CONECT C5M 4 C5 1H5 2H5 3H5 CONECT C6 3 N1 C5 H6 CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 3HOB 1 O3B CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT HN3 1 N3 CONECT 1H5 1 C5M CONECT 2H5 1 C5M CONECT 3H5 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 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB 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 HOH CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT I1 1 CE1 CONECT I2 1 CE2 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HOH 1 OH CONECT HXT 1 OXT CONECT HD1 1 CD1 CONECT HD2 1 CD2 END HET TYI 24 HETNAM TYI 3,5-DIIODOTYROSINE FORMUL TYI C9 H9 N1 O3 I2 RESIDUE TYK 141 CONECT C19 4 C20 C6 1H19 2H19 CONECT C20 3 C19 O20 H20 CONECT O20 1 C20 CONECT C1 3 C2 O1 O15 CONECT C2 4 C1 C3 1H2 2H2 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 1H7 2H7 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 1H16 2H16 CONECT C17 4 C16 1H17 2H17 3H17 CONECT C18 4 C4 1H18 2H18 3H18 CONECT C21 4 C8 1H21 2H21 3H21 CONECT C22 4 C12 1H22 2H22 3H22 CONECT C23 4 C14 O1C 1H23 2H23 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 1H6A 2H6A 3H6A CONECT C7A 4 N3A 1H7A 2H7A 3H7A CONECT C8A 4 N3A 1H8A 2H8A 3H8A 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 1H2B 2H2B 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 1H6B 2H6B 3H6B CONECT C7B 4 C3B 1H7B 2H7B 3H7B 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 1H6C 2H6C 3H6C CONECT C7C 4 O2C 1H7C 2H7C 3H7C CONECT C8C 4 O3C 1H8C 2H8C 3H8C 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 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 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT HC1A 1 C1A CONECT HC2A 1 C2A CONECT HC3A 1 C3A CONECT HC4A 1 C4A CONECT HC5A 1 C5A CONECT 1H6A 1 C6A CONECT 2H6A 1 C6A CONECT 3H6A 1 C6A CONECT 1H7A 1 C7A CONECT 2H7A 1 C7A CONECT 3H7A 1 C7A CONECT 1H8A 1 C8A CONECT 2H8A 1 C8A CONECT 3H8A 1 C8A CONECT HC1B 1 C1B CONECT 1H2B 1 C2B CONECT 2H2B 1 C2B CONECT HC4B 1 C4B CONECT HC5B 1 C5B CONECT 1H6B 1 C6B CONECT 2H6B 1 C6B CONECT 3H6B 1 C6B CONECT 1H7B 1 C7B CONECT 2H7B 1 C7B CONECT 3H7B 1 C7B CONECT HC1C 1 C1C CONECT HC2C 1 C2C CONECT HC3C 1 C3C CONECT HC4C 1 C4C CONECT HC5C 1 C5C CONECT 1H6C 1 C6C CONECT 2H6C 1 C6C CONECT 3H6C 1 C6C CONECT 1H7C 1 C7C CONECT 2H7C 1 C7C CONECT 3H7C 1 C7C CONECT 1H8C 1 C8C CONECT 2H8C 1 C8C CONECT 3H8C 1 C8C CONECT H03 1 O3 CONECT H02A 1 O2A CONECT H03B 1 O3B CONECT HO4B 1 O4B 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 O CM CONECT CM 4 C 1HM 2HM 3HM 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 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 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 OH1P CONECT O2P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' 1H5' 2H5' CONECT C4' 4 C5' O4' C3' CH4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' CH1' 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 1HN6 2HN6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 HC8 CONECT C2' 4 C1' O2' C3' CH2' CONECT O2' 2 C2' OH2' CONECT C3' 4 C4' C2' O3' CH3' CONECT O3' 2 C3' OH3' CONECT NH3 3 CA 1HH3 2HH3 CONECT CA 4 NH3 CB C HCA CONECT CB 4 CA CG 1HCB 2HCB CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 CE3 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 CHE3 CONECT CD1 3 CG NE1 CHD1 CONECT NE1 3 CE2 CD1 NHE1 CONECT CZ2 3 CE2 CH2 CHZ2 CONECT CZ3 3 CE3 CH2 CHZ3 CONECT CH2 3 CZ2 CZ3 CHH2 CONECT C 3 CA O OPP CONECT O 1 C CONECT OPP 2 P C CONECT CHE3 1 CE3 CONECT CHZ3 1 CZ3 CONECT CHH2 1 CH2 CONECT CHZ2 1 CZ2 CONECT NHE1 1 NE1 CONECT CHD1 1 CD1 CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT HCA 1 CA CONECT 1HH3 1 NH3 CONECT 2HH3 1 NH3 CONECT OH1P 1 O1P CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT CH4' 1 C4' CONECT CH3' 1 C3' CONECT OH3' 1 O3' CONECT OH2' 1 O2' CONECT CH2' 1 C2' CONECT CH1' 1 C1' CONECT HC8 1 C8 CONECT HC2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 END HET TYM 61 HETNAM TYM TRYPTOPHANYL-5'AMP FORMUL TYM C21 H24 N7 O8 P1 RESIDUE TYN 39 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB 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 1HN3 2HN3 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 1HN3 1 N3 CONECT 2HN3 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 27 CONECT N 3 CA 1HN 2HN CONECT CA 4 N C CB HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 3 CB CD2 CD1 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 OE1 HE1 CONECT OE1 2 CE1 HOE1 CONECT CD2 3 CG CE2 1HD2 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 H CONECT O 1 C CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HOE1 1 OE1 CONECT 1HD2 1 CD2 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HOH1 1 OH1 CONECT H 1 C END HET TYO 27 HETNAM TYO (4Z,6E)-2-AMINO-7-HYDROPEROXY-4-[(E)-2-HYDROXYVINYL] HETNAM 2 TYO HEPTA-4,6-DIENAL FORMUL TYO C9 H13 N1 O4 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 1HBC 2HBC 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 1HBP 2HBP CONECT CGP 4 CBP CDP 1HGP 2HGP CONECT CDP 4 NP CGP 1HDP 2HDP CONECT H 1 N CONECT HA 1 CA CONECT 1HBC 1 CB CONECT 2HBC 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HH 1 OH CONECT HAP 1 CAP CONECT 1HDP 1 CDP CONECT 2HDP 1 CDP CONECT 1HBP 1 CBP CONECT 2HBP 1 CBP CONECT 1HGP 1 CGP CONECT 2HGP 1 CGP END HET TYP 35 HETSYN TYP (3S,8AR)-3-(4-HYDROXYBENZYL)HEXAHYDROPYRROLO[1,2-A] HETSYN 2 TYP PYRAZINE-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 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB 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 HOZ CONECT N5 3 CE2 HN51 HN52 CONECT OH 2 CZ HH CONECT OXT 2 C HXT CONECT HOZ 1 OZ CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 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 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB 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 HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 H1 H2 C1 CONECT C1 4 N1 H3 C2 C3 CONECT C2 3 C1 O1 O2 CONECT O1 2 C2 H19 CONECT O2 1 C2 CONECT C3 4 C1 H4 H5 C4 CONECT C4 4 C3 H6 C5 C18 CONECT C5 3 C4 O3 C6 CONECT O3 1 C5 CONECT C6 3 C5 H7 C7 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 H8 C10 C11 CONECT C10 4 C9 H9 H10 C11 CONECT C11 4 C9 C10 H11 C12 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 H12 C14 CONECT C14 3 C13 H13 C15 CONECT C15 3 C14 H14 C16 CONECT C16 3 C15 H15 C17 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 H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C6 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 CONECT H19 1 O1 CONECT H20 1 O4 END HET TYT 44 HETSYN TYT 2-AMINO-3-[4-HYDROXY-6-OXO-3-(2-PHENYL- HETSYN 2 TYT CYCLOPROPYLIMINO)-CYCLOHEXA-1,4-DIENYL]-PROPIONIC ACID HETNAM TYT TYROSINE DERIVATIVE FORMUL TYT C18 H20 N2 O4 RESIDUE TYU 33 CONECT O5* 2 H5* C5* CONECT C5* 4 O5* 1H5* 2H5* C4* CONECT C4* 4 C5* H4* O4* C3* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* H1* N1 C2* CONECT N1 3 C1* C2 C6 CONECT C6 4 N1 C5 1H6 2H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 HN3 C4 CONECT C4 4 N3 H4 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 4 C6 C4 1H5 2H5 CONECT C2* 4 C1* H2* O2* C3* CONECT O2* 2 C2* H1 CONECT C3* 4 C4* C2* H3* O3* CONECT O3* 2 C3* H2 CONECT H5* 1 O5* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 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- HETSYN 2 TYU YL)-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 1H3 2H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 1H6 2H6 3H6 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 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 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 TYY 25 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 1HB 2HB 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 HN5 1 N5 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 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)- HETNAM 2 TYY ALANINE 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 1H9C 2H9C 3H9C CONECT H1 1 O2 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HA 1 C1 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 3H9C 1 C9 CONECT HN 1 N END HET TYZ 22 HETNAM TYZ PARA ACETAMIDO BENZOIC ACID FORMUL TYZ C9 H9 N1 O3 RESIDUE TZ4 95 CONECT N3 31HN3 2HN3 C19 CONECT C19 3 N3 C15 C18 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 N2 C8 CONECT C8 3 C7 C13 C9 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 C6 C3 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C5 N1 CONECT N1 3 C1 1HN1 2HN1 CONECT C6 3 C4 C5 N2 CONECT C5 3 C1 C6 H5 CONECT N2 3 C7 C6 C20 CONECT C20 4 N2 1H20 2H20 C21 CONECT C21 4 C20 1H21 2H21 C22 CONECT C22 4 C21 1H22 2H22 C23 CONECT C23 4 C22 1H23 2H23 C24 CONECT C24 4 C23 1H24 2H24 C25 CONECT C25 4 C24 1H25 2H25 C26 CONECT C26 3 C25 C27 N4 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 1H28 2H28 C29 CONECT C29 4 C28 1H29 2H29 N7 CONECT N7 3 C29 HN7 C30 CONECT C30 3 N7 C39 C31 CONECT C31 3 C30 C33 C32 CONECT C32 3 C31 H32 C36 CONECT C33 3 C31 N8 C34 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 C39 C38 CONECT C38 4 C37 1H38 2H38 C42 CONECT C39 3 C30 C37 C40 CONECT C40 4 C39 C41 1H40 2H40 CONECT C41 4 C40 C42 1H41 2H41 CONECT C42 4 C38 C41 1H42 2H42 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H5 1 C5 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT HN7 1 N7 CONECT H32 1 C32 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H40 1 C40 CONECT 2H40 1 C40 END HET TZ4 95 HETNAM TZ4 3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO- HETNAM 2 TZ4 9-ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-4-YL]HEXYL]- HETNAM 3 TZ4 PHENANTHRIDINIUM FORMUL TZ4 C42 H45 N8 RESIDUE TZ5 95 CONECT N2 3 C8 1HN2 2HN2 CONECT C8 3 N2 C19 C7 CONECT C7 3 C8 H7 C6 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 C18 CONECT C19 3 C8 C18 H19 CONECT C18 3 C5 C19 N3 CONECT N3 3 C18 C11 C20 CONECT C11 3 N3 C10 C12 CONECT C12 3 C11 C17 C13 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 H3 C2 CONECT C2 3 C3 C1 H2 CONECT C1 3 C9 C2 N1 CONECT N1 3 C1 1HN1 2HN1 CONECT C20 4 N3 1H20 2H20 C21 CONECT C21 4 C20 1H21 2H21 C22 CONECT C22 4 C21 1H22 2H22 C23 CONECT C23 4 C22 1H23 2H23 C24 CONECT C24 4 C23 1H24 2H24 C25 CONECT C25 4 C24 1H25 2H25 C26 CONECT C26 3 C25 C27 N4 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 1H28 2H28 C29 CONECT C29 4 C28 1H29 2H29 N7 CONECT N7 3 C29 HN7 C30 CONECT C30 3 N7 C39 C31 CONECT C31 3 C30 C33 C32 CONECT C32 3 C31 H32 C36 CONECT C33 3 C31 N8 C34 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 C39 C38 CONECT C38 4 C37 1H38 2H38 C42 CONECT C39 3 C30 C37 C40 CONECT C40 4 C39 C41 1H40 2H40 CONECT C41 4 C40 C42 1H41 2H41 CONECT C42 4 C38 C41 1H42 2H42 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H9 1 C9 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H19 1 C19 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT HN7 1 N7 CONECT H32 1 C32 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H40 1 C40 CONECT 2H40 1 C40 END HET TZ5 95 HETNAM TZ5 3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO- HETNAM 2 TZ5 9-ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-5-YL]HEXYL]- HETNAM 3 TZ5 PHENANTHRIDINIUM FORMUL TZ5 C42 H45 N8 1+ RESIDUE TZA 30 CONECT NH 3 CZ 1HNH 2HNH CONECT CZ 4 NH CE2 CE1 HCZ CONECT CE2 3 CZ CD2 2HE2 CONECT CD2 3 CE2 CG 2HD2 CONECT CE1 3 CZ CD1 1HE1 CONECT CD1 3 CE1 CG 1HD1 CONECT CG 4 CD2 CD1 CX HCG CONECT CX 4 CG CB 1HCX 2HCX CONECT CB 4 CX CA 1HCB 2HCB CONECT CA 4 CB N C HCA CONECT N 3 CA 1HN 2HN CONECT C 3 CA O O2 CONECT O 1 C CONECT O2 2 C HO2 CONECT 1HNH 1 NH CONECT 2HNH 1 NH CONECT 1HN 1 N CONECT 2HN 1 N CONECT HCZ 1 CZ CONECT 1HE1 1 CE1 CONECT 2HE2 1 CE2 CONECT 1HD1 1 CD1 CONECT 2HD2 1 CD2 CONECT HCG 1 CG CONECT HCA 1 CA CONECT HO2 1 O2 CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT 1HCX 1 CX CONECT 2HCX 1 CX 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 1HC 2HC 3HC CONECT C21 3 C31 N C2 CONECT N 3 C21 1HN 2HN CONECT C2 3 C21 S6 N1 CONECT S6 2 C2 C4 CONECT C4 4 S6 C5 1HC4 2HC4 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 1HC 1 C41 CONECT 2HC 1 C41 CONECT 3HC 1 C41 CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HC4 1 C4 CONECT 2HC4 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- HETNAM 2 TZB THIAZOLE-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 1HN7 2HN7 CONECT N8 3 C6 1HN8 2HN8 CONECT H3 1 C3 CONECT H5 1 C5 CONECT 1HN7 1 N7 CONECT 2HN7 1 N7 CONECT 1HN8 1 N8 CONECT 2HN8 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 C6* C2* CONECT C2* 3 N1* N3* C2A CONECT C2A 4 C2* 1H2A 2H2A 3H2A CONECT N3* 2 C2* C4* CONECT C4* 3 N3* C5* N4* CONECT N4* 3 C4* 1H4* 2H4* CONECT C5* 3 C4* C35 C6* CONECT C6* 3 N1* C5* H6* CONECT C35 4 C5* N3 1H35 2H35 CONECT N3 3 C35 C4 C2 CONECT C2 3 N3 OC2 S1 CONECT OC2 1 C2 CONECT S1 2 C2 C5 CONECT C5 3 S1 C5A C4 CONECT C4 3 N3 C5 C4A CONECT C4A 4 C4 1H4A 2H4A 3H4A CONECT C5A 4 C5 C5B 1H5A 2H5A CONECT C5B 4 C5A O5G 1H5B 2H5B 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 H21 1 O21 CONECT H23 1 O23 CONECT H13 1 O13 CONECT 1H5B 1 C5B CONECT 2H5B 1 C5B CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT H6* 1 C6* CONECT 1H4* 1 N4* CONECT 2H4* 1 N4* CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 3H4A 1 C4A 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 HETNAM 3 TZD DIPHOSPHATE 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 1H7 2H7 CONECT C8 4 C7 1H8 2H8 3H8 CONECT C9 4 C6 1H9 2H9 3H9 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 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 1HC2 CONECT N1 2 C2 C5 CONECT S3 2 C2 C4 CONECT C5 3 N1 C4 C6 CONECT C4 3 S3 C5 1HC4 CONECT C6 3 C5 O7 O61 CONECT O7 1 C6 CONECT O61 2 C6 HO' CONECT 1HC2 1 C2 CONECT 1HC4 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 1H2 CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C6 CONECT C4 3 N3 C5 CM4 CONECT CM4 4 C4 1HM4 2HM4 3HM4 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 O7 1H7 2H7 CONECT O7 2 C7 P1 CONECT P1 4 O7 O1 O2 O3 CONECT O1 2 P1 1HO1 CONECT O2 1 P1 CONECT O3 2 P1 1HO3 CONECT 1HO1 1 O1 CONECT 1HO3 1 O3 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H2 1 C2 CONECT 1HM4 1 CM4 CONECT 2HM4 1 CM4 CONECT 3HM4 1 CM4 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 H7 N12 CONECT C9 3 H9 N6 O4 CONECT C13 3 C16 H13 C8 CONECT C21 4 C17 H21 C24 C23 CONECT C8 3 C13 C3 H8 CONECT C18 3 C14 F22 C15 CONECT C16 3 C13 N12 N19 CONECT F22 1 C18 CONECT C15 3 C18 H15 C11 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 1H24 2H24 3H24 CONECT C23 4 C21 1H23 2H23 3H23 CONECT N19 2 C16 N20 CONECT N20 2 C17 N19 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H21 1 C21 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT H13 1 C13 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H11 1 C11 END HET TZY 39 HETSYN TZY TRIAZOLOPYRIDINE HETNAM TZY 6-[4-(4-FLUOROPHENYL)-1,3-OXAZOL-5-YL]-3-ISOPROPYL[1, HETNAM 2 TZY 2,4]TRIAZOLO[4,3-A]PYRIDINE FORMUL TZY C18 H15 N4 O1 F1 RESIDUE TZZ 17 CONECT C 41H 2H 3H O1 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 1H1 2H1 3H1 CONECT O3 2 P C2 CONECT C2 4 O3 1H2 2H2 3H2 CONECT 1H 1 C CONECT 2H 1 C CONECT 3H 1 C CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 END HET TZZ 17 HETNAM TZZ TRIMETHYL PHOSPHATE FORMUL TZZ C3 H9 O4 P1 RESIDUE U 34 CONECT O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 2HO* 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 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H1* 1 C1* CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3T 1 O3* 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 1HG3 2HG3 3HG3 CONECT CG4 4 CG2 1HG4 2HG4 3HG4 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 1HG3 1 CG3 CONECT 2HG3 1 CG3 CONECT 3HG3 1 CG3 CONECT 1HG4 1 CG4 CONECT 2HG4 1 CG4 CONECT 3HG4 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- HETSYN 2 U01 ETHYLBENZYL)-4-HYDROXYCOUMARIN HETNAM U01 3-[1-(4-BROMO-PHENYL)-2-METHYL-PROPYL]-4-HYDROXY- HETNAM 2 U01 CHROMEN-2-ONE FORMUL U01 C19 H17 O3 BR1 RESIDUE U02 79 CONECT CZ8 4 CZ5 1HZ8 2HZ8 3HZ8 CONECT CZ7 4 CZ5 1HZ7 2HZ7 3HZ7 CONECT CZ6 4 CZ5 1HZ6 2HZ6 3HZ6 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 3HNZ CONECT CZ3 4 NZ3 CZ2 1HZ3 2HZ3 CONECT CZ2 4 CZ3 CZ1 1HZ2 2HZ2 CONECT CZ1 3 CZ2 OZ1 NZ1 CONECT OZ1 1 CZ1 CONECT NZ1 3 CZ1 CB5 1HNZ 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 CG1 CB6 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 OA3 OA2 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 1HD1 2HD1 CONECT CD2 4 CD1 1HD2 2HD2 3HD2 CONECT CE 4 CD CE1 1HE 2HE 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 1HZ8 1 CZ8 CONECT 2HZ8 1 CZ8 CONECT 3HZ8 1 CZ8 CONECT 1HZ7 1 CZ7 CONECT 2HZ7 1 CZ7 CONECT 3HZ7 1 CZ7 CONECT 1HZ6 1 CZ6 CONECT 2HZ6 1 CZ6 CONECT 3HZ6 1 CZ6 CONECT 3HNZ 1 NZ3 CONECT 1HZ3 1 CZ3 CONECT 2HZ3 1 CZ3 CONECT 1HZ2 1 CZ2 CONECT 2HZ2 1 CZ2 CONECT 1HNZ 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 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 1 CD2 CONECT 1HE 1 CE CONECT 2HE 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- HETNAM 2 U02 3-YL]-CYCLOPROPYL-METHYL}-PHENYLCARBAMOYL)-ETHYL]- HETNAM 3 U02 CARBAMIC 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 1HG2 2HG2 CONECT CG3 4 CG2 1HG3 2HG3 3HG3 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 1HE3 2HE3 3HE3 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 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 1HG3 1 CG3 CONECT 2HG3 1 CG3 CONECT 3HG3 1 CG3 CONECT HD1 1 CD1 CONECT HD3 1 CD3 CONECT HD4 1 CD4 CONECT 1HE3 1 CE3 CONECT 2HE3 1 CE3 CONECT 3HE3 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 1HB7 2HB7 CONECT CB8 4 CB7 1HB8 2HB8 3HB8 CONECT CG1 3 NB5 OG1 CG2 CONECT CG2 4 CG1 NG2 1HG2 2HG2 CONECT CG3 3 NG2 OG3 OG4 CONECT CG4 4 CG5 CG6 CG7 OG4 CONECT CG5 4 CG4 1HG5 2HG5 3HG5 CONECT CG6 4 CG4 1HG6 2HG6 3HG6 CONECT CG7 4 CG4 1HG7 2HG7 3HG7 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 1HB7 1 CB7 CONECT 2HB7 1 CB7 CONECT 1HB8 1 CB8 CONECT 2HB8 1 CB8 CONECT 3HB8 1 CB8 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 1HG5 1 CG5 CONECT 2HG5 1 CG5 CONECT 3HG5 1 CG5 CONECT 1HG6 1 CG6 CONECT 2HG6 1 CG6 CONECT 3HG6 1 CG6 CONECT 1HG7 1 CG7 CONECT 2HG7 1 CG7 CONECT 3HG7 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]- HETNAM 2 U04 PHENYLCARBAMOYL}-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 N6 O13 CONECT O13 1 C5 CONECT N6 3 C5 C6A C12 CONECT C12 4 N6 1H12 2H12 3H12 CONECT C6A 3 N6 C7 C11 CONECT C7 3 C6A C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N 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 C1A C14 CONECT C14 4 N11 C15 1H14 2H14 CONECT C15 4 C14 1H15 2H15 3H15 CONECT C1A 3 N1 C4A N11 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 END HET U05 36 HETSYN U05 1051U91 HETNAM U05 6,11-DIHYDRO-11-ETHYL-6-METHYL-9-NITRO-5H-PYRIDO[2,3- HETNAM 2 U05 B][1,5]BENZODIAZEPIN-5-ONE FORMUL U05 C15 H14 N4 O3 RESIDUE U0E 94 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 3 C1 N1 O1 CONECT C3 4 N1 C4 C11 H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C5 C9 1H10 2H10 CONECT C11 4 C3 C12 O2 H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C17 H13 CONECT C14 4 C13 C15 C16 H14 CONECT C15 4 C14 1H15 2H15 3H15 CONECT C16 4 C14 1H16 2H16 3H16 CONECT C17 3 C13 N2 O3 CONECT C18 4 N2 C19 C22 H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 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 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 N6 1H27 2H27 CONECT C28 3 N6 N7 N8 CONECT N1 3 C2 C3 HN1 CONECT N2 3 C17 C18 HN2 CONECT N3 3 C21 1HN3 2HN3 CONECT N4 3 C22 C23 HN4 CONECT N5 3 C24 1HN5 2HN5 CONECT N6 3 C27 C28 HN6 CONECT N7 2 C28 HN7 CONECT N8 3 C28 1HN8 2HN8 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT HN4 1 N4 CONECT 1HN5 1 N5 CONECT 2HN5 1 N5 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT 1HN8 1 N8 CONECT 2HN8 1 N8 CONECT HO2 1 O2 END HET U0E 94 HETNAM U0E N-[[1-[N-ACETAMIDYL]-[1-CYCLOHEXYLMETHYL-2-HYDROXY-4- HETNAM 2 U0E ISOPROPYL]-BUT-4-YL]-CARBONYL]-GLUTAMINYL-ARGINYL-AMIDE FORMUL U0E C28 H52 N8 O6 RESIDUE U1 1 CONECT U 0 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 1H1M 2H1M 3H1M CONECT C3M 4 O3 1H3M 2H3M 3H3M CONECT C4M 4 O4 1H4M 2H4M 3H4M CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C11 C10 CONECT C10 4 C9 1H10 2H10 3H10 CONECT C11 4 C9 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C16 C15 CONECT C15 4 C14 1H15 2H15 3H15 CONECT C16 4 C14 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C21 C20 CONECT C20 4 C19 1H20 2H20 3H20 CONECT C21 4 C19 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C26 C25 CONECT C25 4 C24 1H25 2H25 3H25 CONECT C26 4 C24 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C31 C30 CONECT C30 4 C29 1H30 2H30 3H30 CONECT C31 4 C29 C32 1H31 2H31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C36 C35 CONECT C35 4 C34 1H35 2H35 3H35 CONECT C36 4 C34 C37 1H36 2H36 CONECT C37 4 C36 C38 1H37 2H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C41 C40 CONECT C40 4 C39 1H40 2H40 3H40 CONECT C41 4 C39 C42 1H41 2H41 CONECT C42 4 C41 C43 1H42 2H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 C46 CONECT C45 4 C44 1H45 2H45 3H45 CONECT C46 4 C44 C47 1H46 2H46 CONECT C47 4 C46 C48 1H47 2H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C50 C51 CONECT C50 4 C49 1H50 2H50 3H50 CONECT C51 4 C49 C52 1H51 2H51 CONECT C52 4 C51 C53 1H52 2H52 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 C56 CONECT C55 4 C54 1H55 2H55 3H55 CONECT C56 4 C54 1H56 2H56 3H56 CONECT O2 1 C2 CONECT O3 2 C3 C3M CONECT O4 2 C4 C4M CONECT O5 1 C5 CONECT 1H1M 1 C1M CONECT 2H1M 1 C1M CONECT 3H1M 1 C1M CONECT 1H3M 1 C3M CONECT 2H3M 1 C3M CONECT 3H3M 1 C3M CONECT 1H4M 1 C4M CONECT 2H4M 1 C4M CONECT 3H4M 1 C4M CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H28 1 C28 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H33 1 C33 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT H38 1 C38 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT H43 1 C43 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 1 C45 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT H48 1 C48 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT 3H50 1 C50 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT H53 1 C53 CONECT 1H55 1 C55 CONECT 2H55 1 C55 CONECT 3H55 1 C55 CONECT 1H56 1 C56 CONECT 2H56 1 C56 CONECT 3H56 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 C5 F31 F30 CONECT F30 1 C9 CONECT F31 1 C9 CONECT C5 3 C9 C6 C2 CONECT C2 3 C5 H2 C4 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 C23 H11 N24 CONECT N24 3 C11 1H24 2H24 CONECT C23 4 C11 O27 H23 C25 CONECT O27 2 C23 HO27 CONECT C25 3 C23 O31 N32 CONECT O31 1 C25 CONECT N32 3 C25 HN32 C33 CONECT C33 4 N32 H33 C36 C37 CONECT C37 4 C33 1H37 2H37 3H37 CONECT C36 3 C33 O41 N42 CONECT O41 1 C36 CONECT N42 3 C36 HN42 C43 CONECT C43 4 N42 1H43 2H43 C47 CONECT C47 3 C43 O60 O61 CONECT O60 1 C47 CONECT O61 2 C47 C62 CONECT C62 4 O61 1H62 2H62 3H62 CONECT HO27 1 O27 CONECT H23 1 C23 CONECT HN32 1 N32 CONECT H33 1 C33 CONECT HN42 1 N42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H62 1 C62 CONECT 2H62 1 C62 CONECT 3H62 1 C62 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT H11 1 C11 CONECT 1H24 1 N24 CONECT 2H24 1 N24 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H4 1 C4 END HET U11 47 HETSYN U11 {2-[3-AMINO-2-HYDROXY-3-(4-TRIFLUOROMETHYL-PHENYL)- HETSYN 2 U11 PROPIONYLAMINO]-PROPIONYLAMINO}-ACETIC ACID METHYL HETSYN 3 U11 ESTER HETNAM U11 METHYL N-{(2S,3R)-3-AMINO-2-HYDROXY-3-[4- HETNAM 2 U11 (TRIFLUOROMETHYL)PHENYL]PROPANOYL}ALANYLGLYCINATE FORMUL U11 C16 H20 N3 O5 F3 RESIDUE U12 26 CONECT F3 1 C10 CONECT C10 4 F3 C8 F2 F1 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 C2 C3 CONECT C3 3 C1 N5 N4 CONECT N5 2 C3 2HN5 CONECT N4 2 C3 N1 CONECT N1 2 N4 C2 CONECT C2 3 C1 N1 N2 CONECT N2 3 C2 1HN2 2HN2 CONECT 2HN5 1 N5 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H5 1 C5 CONECT H7 1 C7 END HET U12 26 HETNAM U12 5-IMINO-4-(3-TRIFLUOROMETHYL-PHENYLAZO)-5H-PYRAZOL-3- HETNAM 2 U12 YLAMINE FORMUL U12 C10 H7 N6 F3 RESIDUE U13 23 CONECT F7 1 C3 CONECT C3 3 F7 C1 C6 CONECT C6 3 C3 H6 C2 CONECT C2 3 C6 C5 H2 CONECT C5 3 C2 N9 C4 CONECT C4 3 C5 H4 C1 CONECT C1 3 C3 C4 H1 CONECT N9 2 C5 N13 CONECT N13 2 N9 C14 CONECT C14 3 N13 C15 C19 CONECT C19 3 C14 N16 N20 CONECT N16 3 C19 1H16 2H16 CONECT N20 2 C19 N17 CONECT N17 2 N20 C15 CONECT C15 3 C14 N17 N18 CONECT N18 2 C15 2H18 CONECT 1H16 1 N16 CONECT 2H16 1 N16 CONECT 2H18 1 N18 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H2 1 C2 END HET U13 23 HETNAM U13 4-(4-FLUORO-PHENYLAZO)-5-IMINO-5H-PYRAZOL-3-YLAMINE FORMUL U13 C9 H7 N6 F1 RESIDUE U14 26 CONECT O2 1 C4 CONECT C4 3 O2 O1 C9 CONECT O1 2 C4 HO1 CONECT C9 3 C4 C8 C6 CONECT C6 3 C9 C10 H6 CONECT C10 3 C6 C7 H10 CONECT C7 3 C10 C5 H7 CONECT C8 3 C9 H8 C5 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 N2 N4 CONECT N4 3 C3 1HN4 2HN4 CONECT N2 2 C3 N3 CONECT C1 3 C2 N3 N1 CONECT N3 2 N2 C1 CONECT N1 2 C1 2HN1 CONECT HO1 1 O1 CONECT H8 1 C8 CONECT 2HN1 1 N1 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H6 1 C6 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 C37 O43 CONECT O43 2 C41 C44 CONECT C44 4 O43 1H44 2H44 3H44 CONECT C37 4 C41 N36 H37 C39 CONECT C39 4 C37 1H39 2H39 C48 CONECT C48 4 C39 H48 C53 C51 CONECT C53 4 C48 1H53 2H53 3H53 CONECT C51 4 C48 1H51 2H51 3H51 CONECT N36 3 C37 C27 HN36 CONECT C27 3 N36 C24 O35 CONECT O35 1 C27 CONECT C24 4 C27 N23 H24 C28 CONECT C28 4 C24 1H28 2H28 3H28 CONECT N23 3 C24 C20 HN23 CONECT C20 3 N23 C14 O22 CONECT O22 1 C20 CONECT C14 4 C20 O19 H14 C7 CONECT O19 2 C14 HO19 CONECT C7 4 C14 H7 N15 C3 CONECT N15 3 C7 1H15 2H15 CONECT C3 3 C7 C6 C1 CONECT C6 3 C3 H6 C2 CONECT C2 3 C6 H2 C5 CONECT C5 3 C2 C4 C9 CONECT C9 4 C5 1H9 2H9 3H9 CONECT C4 3 C5 H4 C1 CONECT C1 3 C3 C4 H1 CONECT HO19 1 O19 CONECT H14 1 C14 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT HN36 1 N36 CONECT H37 1 C37 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT H48 1 C48 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 3H53 1 C53 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 3H51 1 C51 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT H7 1 C7 CONECT 1H15 1 N15 CONECT 2H15 1 N15 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H1 1 C1 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 END HET U15 59 HETSYN U15 2-[2-(3-AMINO-2-HYDROXY-3-P-TOLYL-PROPIONYLAMINO)- HETSYN 2 U15 PROPIONYLAMINO]-4-METHYL-PENTANOIC ACID METHYL ESTER HETNAM U15 METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4-METHYLPHENYL) HETNAM 2 U15 PROPANOYL]-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 O27 H23 C11 CONECT C11 4 C23 H11 N24 C7 CONECT C7 3 C11 C4 C3 CONECT C3 3 C7 C6 H3 CONECT C6 3 C3 C5 H6 CONECT C5 3 C6 C2 C9 CONECT C9 4 C5 H9 C14 C15 CONECT C14 4 C9 1H14 2H14 3H14 CONECT C15 4 C9 1H15 2H15 3H15 CONECT C2 3 C5 C4 H2 CONECT C4 3 C7 C2 H4 CONECT N24 3 C11 1H24 2H24 CONECT O27 2 C23 HO27 CONECT N32 3 C25 HN32 C33 CONECT C33 4 N32 H33 C36 C37 CONECT C37 4 C33 1H37 2H37 3H37 CONECT C36 3 C33 O41 N42 CONECT O41 1 C36 CONECT N42 3 C36 HN42 C43 CONECT C43 4 N42 H43 C47 C45 CONECT C45 4 C43 1H45 2H45 C49 CONECT C49 4 C45 H49 C53 C52 CONECT C52 4 C49 1H52 2H52 3H52 CONECT C53 4 C49 1H53 2H53 3H53 CONECT C47 3 C43 O60 O61 CONECT O60 1 C47 CONECT O61 2 C47 C62 CONECT C62 4 O61 1H62 2H62 3H62 CONECT HO27 1 O27 CONECT H23 1 C23 CONECT HN32 1 N32 CONECT H33 1 C33 CONECT HN42 1 N42 CONECT H43 1 C43 CONECT 1H62 1 C62 CONECT 2H62 1 C62 CONECT 3H62 1 C62 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT H49 1 C49 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 3H53 1 C53 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT 3H52 1 C52 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT H11 1 C11 CONECT 1H24 1 N24 CONECT 2H24 1 N24 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H9 1 C9 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 END HET U16 65 HETSYN U16 2-{2-[3-AMINO-2-HYDROXY-3-(4-ISOPROPYL-PHENYL)- HETSYN 2 U16 PROPIONYLAMINO]-PROPIONYLAMINO}-4-METHYL-PENTANOIC HETSYN 3 U16 ACID METHYL ESTER HETNAM U16 METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4- HETNAM 2 U16 ISOPROPYLPHENYL)PROPANOYL]-D-ALANYL-D-LEUCINATE FORMUL U16 C22 H35 N3 O5 RESIDUE U17 59 CONECT O2 1 C10 CONECT C10 3 O2 N2 C9 CONECT C9 4 C10 H9 O1 C7 CONECT C7 4 C9 H7 N1 C3 CONECT C3 4 C7 1H3 2H3 C6 CONECT C6 4 C3 C2 1H6 2H6 CONECT C2 4 C6 C5 1H2 2H2 CONECT C5 4 C2 1H5 2H5 3H5 CONECT N1 3 C7 1HN1 2HN1 CONECT O1 2 C9 HO1 CONECT N2 3 C10 C11 HN2 CONECT C11 4 N2 C13 H11 C12 CONECT C13 4 C11 O6 1H13 2H13 CONECT O6 2 C13 HO6 CONECT C12 3 C11 O3 N3 CONECT O3 1 C12 CONECT N3 3 C12 HN3 C14 CONECT C14 4 N3 H14 C16 C15 CONECT C15 4 C14 1H15 2H15 C17 CONECT C17 4 C15 H17 C18 C19 CONECT C18 4 C17 1H18 2H18 3H18 CONECT C19 4 C17 1H19 2H19 3H19 CONECT C16 3 C14 O4 O5 CONECT O4 1 C16 CONECT O5 2 C16 C20 CONECT C20 4 O5 1H20 2H20 3H20 CONECT HO6 1 O6 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H11 1 C11 CONECT HN2 1 N2 CONECT H9 1 C9 CONECT HO1 1 O1 CONECT H7 1 C7 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT HN3 1 N3 CONECT H14 1 C14 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H2 1 C2 CONECT 2H2 1 C2 END HET U17 59 HETSYN U17 2-[2-(3-AMINO-2-HYDROXY-HEPTANOYLAMINO)-3-HYDROXY- HETSYN 2 U17 PROPIONYLAMINO]-4-METHYL-PENTANOIC ACID METHYL ESTER HETNAM U17 METHYL N-[(2S,3R)-3-AMINO-2-HYDROXYHEPTANOYL]-L-SERYL- HETNAM 2 U17 L-LEUCINATE FORMUL U17 C17 H33 N3 O6 RESIDUE U18 61 CONECT N1 2 C2 C1A CONECT C2 3 N1 N3 CA2 CONECT CA2 4 C2 1HA2 2HA2 3HA2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C4A OA4 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 1H11 2H11 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 1H19 2H19 CONECT C 3 C16 N O CONECT O 1 C CONECT N 3 C19 C CA CONECT CA 4 N CB CT HA CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE CONECT 1HA2 1 CA2 CONECT 2HA2 1 CA2 CONECT 3HA2 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 1H11 1 C11 CONECT 2H11 1 C11 CONECT HN2 1 N12 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT HA 1 CA CONECT HO2 1 O2 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT HOE 1 OE2 END HET U18 61 HETNAM U18 (S)-2-(5-(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F) HETNAM 2 U18 QUINAZOLIN-9-YL)METHYL)AMINO)1-OXO-2-ISOINDOLINYL) HETNAM 3 U18 GLUTARIC ACID FORMUL U18 C27 H24 N4 O6 RESIDUE U19 26 CONECT F3 1 C7 CONECT C7 4 F3 C3 F1 F2 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 N1 C4 CONECT C4 3 C1 H4 C5 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 N6 N5 CONECT N5 3 C10 1HN5 2HN5 CONECT N6 2 C10 N3 CONECT N3 2 N6 C9 CONECT C9 3 C8 N3 N4 CONECT N4 2 C9 2HN4 CONECT 2HN4 1 N4 CONECT 1HN5 1 N5 CONECT 2HN5 1 N5 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H6 1 C6 END HET U19 26 HETNAM U19 5-IMINO-4-(2-TRIFLUOROMETHYL-PHENYLAZO)-5H-PYRAZOL-3- HETNAM 2 U19 YLAMINE FORMUL U19 C10 H7 N6 F3 RESIDUE U1K 32 CONECT O1 2 HO1 C2 CONECT C2 3 O1 O3 C4 CONECT O3 1 C2 CONECT C4 4 C2 H4 N16 C5 CONECT C5 4 C4 1H5 2H5 C6 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 1H13 2H13 3H13 CONECT C14 4 C12 1H14 2H14 3H14 CONECT C15 4 C12 1H15 2H15 3H15 CONECT N16 4 C4 1H16 2H16 3H16 CONECT HO1 1 O1 CONECT H4 1 C4 CONECT 1H16 1 N16 CONECT 2H16 1 N16 CONECT 3H16 1 N16 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 END HET U1K 32 HETSYN U1K THIO-ATPA HETNAM U1K (S)-2-AMINO-3-(3-HYDROXY-5-TERT-BUTYLISOTHIAZOL-4-YL) HETNAM 2 U1K PROPRIONIC ACID FORMUL U1K C10 H16 N2 O3 S1 RESIDUE U25 34 CONECT O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* O3* C2* H3* CONECT O3* 2 C3* 3HO* CONECT C2* 4 C3* O2* C1* H2* CONECT O2* 2 C2* 2HO* 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 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H1* 1 C1* CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 3HO* 1 O3* END HET U25 34 HETNAM U25 URIDINE-5'-MONOPHOSPHATE FORMUL U25 C9 H13 N2 O9 P1 RESIDUE U2F 57 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 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' 1H5' 2H5' 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 1H6C 2H6C CONECT O6 2 C6 H6 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HA 1 O2' CONECT HB 1 O3' CONECT H9' 1 C9' CONECT H3 1 N3 CONECT H8' 1 C8' CONECT HC 1 C3 CONECT HD 1 O3 CONECT H4 1 C4 CONECT HE 1 O4 CONECT H5 1 C5 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT H6 1 O6 END HET U2F 57 HETNAM U2F URIDINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUORO-ALPHA-D-GLUCOSE FORMUL U2F C15 H21 N2 O16 F1 P2 RESIDUE U2G 64 CONECT N1G 3 C2G C6G H1G CONECT C2G 3 N1G N3G N2G CONECT N2G 3 C2G 1H2G 2H2G CONECT N3G 2 C2G C4G CONECT C4G 3 N3G N9G C5G 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 C1*G CONECT C1*G 4 N9G O4*G C2*G *H1G CONECT C2*G 4C1*G O2*G C3*G *H2G CONECT O2*G 2C2*G 2HOG CONECT C3*G 4C2*G C4*G O3*G *H3G CONECT O3*G 2C3*G 3HOG CONECT C4*G 4C3*G C5*G O4*G *H4G CONECT O4*G 2C1*G C4*G CONECT C5*G 4C4*G O5*G 1H5G 2H5G CONECT O5*G 2C5*G P CONECT P 4O5*G O1P O2P O2*U CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5*U 2C5*U 5HOU CONECT C5*U 4O5*U C4*U 1H5U 2H5U CONECT C4*U 4C5*U O4*U C3*U *H4U CONECT O4*U 2C4*U C1*U CONECT C3*U 4C4*U C2*U O3*U *H3U CONECT O3*U 2C3*U 3HOU CONECT C2*U 4C3*U C1*U O2*U *H2U CONECT O2*U 2 P C2*U CONECT C1*U 4O4*U C2*U N1U *H1U CONECT N1U 3C1*U C6U C2U 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 1H2G 1 N2G CONECT 2H2G 1 N2G CONECT H8G 1 C8G CONECT *H1G 1C1*G CONECT *H2G 1C2*G CONECT 2HOG 1O2*G CONECT *H3G 1C3*G CONECT 3HOG 1O3*G CONECT *H4G 1C4*G CONECT 1H5G 1C5*G CONECT 2H5G 1C5*G CONECT 2HOP 1 O2P CONECT 5HOU 1O5*U CONECT 1H5U 1C5*U CONECT 2H5U 1C5*U CONECT *H4U 1C4*U CONECT *H3U 1C3*U CONECT 3HOU 1O3*U CONECT *H2U 1C2*U CONECT *H1U 1C1*U 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'- HETSYN 2 U2G GUANOSINE ESTER HETNAM U2G URIDYLYL-2'-5'-PHOSPHO-GUANOSINE FORMUL U2G C19 H24 N7 O13 P1 RESIDUE U2L 47 CONECT O3P 2 P 3HOP CONECT P 4 O3P O5* O1P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* H4* C3* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* H3* O3* CONECT O3* 2 C3* CA* CONECT C2* 4 C3* O2* H2* C1* CONECT O2* 2 C2* 2HO* CONECT C1* 4 O4* C2* H1* N1 CONECT N1 3 C1* C6 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 H6 CONECT CA* 4 O3* 1HA* 2HA* CB* CONECT CB* 4 CA* 1HB* 2HB* OC* CONECT OC* 2 CB* CD* CONECT CD* 4 OC* 1HD* 2HD* 3HD* CONECT C7 4 C5 1H7 2H7 3H7 CONECT 2HO* 1 O2* CONECT H2* 1 C2* CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT H3* 1 C3* CONECT H6 1 C6 CONECT H3 1 N3 CONECT 1HA* 1 CA* CONECT 2HA* 1 CA* CONECT 1HB* 1 CB* CONECT 2HB* 1 CB* CONECT 1HD* 1 CD* CONECT 2HD* 1 CD* CONECT 3HD* 1 CD* CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 END HET U2L 47 HETNAM U2L 5-METHYL-3'-O-METHOXYETHYL URIDINE-5'-MONOPHOSPHATE FORMUL U2L C13 H21 N2 O10 P1 RESIDUE U2P 34 CONECT O5' 2 H5' C5' CONECT C5' 4 O5' 1H5' 2H5' C4' CONECT C4' 4 C5' H4' O4' C3' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' H1' N1 C2' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 H6 C5 CONECT C5 3 C6 H5 C4 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 HN3 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT C2' 4 C1' H2' O2' C3' 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' H3' O3' CONECT O3' 2 C3' H1 CONECT H5' 1 O5' CONECT 1H5' 1 C5' CONECT 2H5' 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- HETNAM 2 U2P PYRIMIDIN-1-YL)-4-HYDROXY-5-HYDROXYMETHYL-TETRAHYDRO- HETNAM 3 U2P FURAN-3-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* 1H5* 2H5* 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* 1HA* 2HA* CONECT CB* 4 CA* CC 1HB* 2HB* CONECT CC 4 CB* ND* 1HCC 2HCC CONECT ND* 3 CC 1HD* 2HD* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H1* 1 C1* CONECT HA 1 O3* CONECT H2* 1 C2* CONECT 1HA* 1 CA* CONECT 2HA* 1 CA* CONECT H6 1 C6 CONECT H3 1 N3 CONECT H5 1 C5 CONECT 1HB* 1 CB* CONECT 2HB* 1 CB* CONECT 1HCC 1 CC CONECT 2HCC 1 CC CONECT 1HD* 1 ND* CONECT 2HD* 1 ND* CONECT H1P 1 O1P CONECT H3P 1 O3P 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 1H5C 2H5C 3H5C CONECT C6 4 C4 1H6C 2H6C 3H6C CONECT S7 2 C3 C8 CONECT C8 3 S7 N9 N90 CONECT N9 2 C2 C8 CONECT N11 3 S16 1H11 2H11 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 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT 3H5C 1 C5 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 3H6C 1 C6 CONECT H90 1 N90 CONECT 1H11 1 N11 CONECT 2H11 1 N11 CONECT H13 1 C13 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H17 1 C17 END HET U32 34 HETSYN U32 PNU-230032 HETNAM U32 4-[(5-ISOPROPYL-1,3-THIAZOL-2-YL)AMINO] HETNAM 2 U32 BENZENESULFONAMIDE FORMUL U32 C12 H15 N3 O2 S2 RESIDUE U33 28 CONECT N1 3 C1* C2 C6 CONECT C2 3 N1 O2 N3 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT C5 3 C4 C6 BR CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1* 4 N1 O4* C2* H1* CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C3* 4 C2* C4* O3* H3* CONECT C4* 4 C3* C5* O4* H4* CONECT O3* 2 C3* HA CONECT O4* 2 C1* C4* CONECT C5* 4 C4* O5* 1H5* 2H5* CONECT O5* 2 C5* H5* CONECT BR 1 C5 CONECT H5* 1 O5* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H1* 1 C1* CONECT HA 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H6 1 C6 CONECT H3 1 N3 END HET U33 28 HETNAM U33 5-BROMO-2'-DEOXY URIDINE FORMUL U33 C9 H11 N2 O5 BR1 RESIDUE U34 37 CONECT OXT 2 C HXT CONECT O3P 2 H3P P CONECT P 4 O3P O1P O2P C CONECT O1P 1 P CONECT O2P 2 P H2P CONECT C5* 4 C4* C 1H5* 2H5* 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 H 1 C CONECT 1H5* 1 C5* CONECT 2H5* 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 H5 1 C5 CONECT HXT 1 OXT CONECT H2P 1 O2P CONECT H3P 1 O3P 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* 1H5* 2H5* 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* 1HA* 2HA* CONECT CB* 4 CA* OC* 1HB* 2HB* CONECT CD* 4 OC* 1HD* 2HD* 3HD* CONECT OC* 2 CB* CD* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H1* 1 C1* CONECT HA 1 O3* CONECT H2* 1 C2* CONECT 1HA* 1 CA* CONECT 2HA* 1 CA* CONECT H6 1 C6 CONECT H3 1 N3 CONECT H5 1 C5 CONECT 1HB* 1 CB* CONECT 2HB* 1 CB* CONECT 1HD* 1 CD* CONECT 2HD* 1 CD* CONECT 3HD* 1 CD* CONECT H2P 1 O2P CONECT H3P 1 O3P 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* 1H5* 2H5* 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 1H5* 1 C5* CONECT 2H5* 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 H5 1 C5 CONECT H1P 1 O1P CONECT HS 1 S END HET U37 34 HETNAM U37 URIDINE 5'-MONOTHIOPHOSPHATE FORMUL U37 C9 H13 N2 O8 P1 S1 RESIDUE U3H 39 CONECT N1 3 C6 C2 C1* CONECT C6 3 N1 C5 H6 CONECT C2 4 N1 O2 N3 H2* 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 C1* 4 N1 C2* O4* H1* CONECT C2* 3 C1* O2* C3* CONECT O2* 2 C2* HA CONECT C3* 4 C2* C4* H3* 2H3* CONECT C4* 4 C3* O4* C5* H4* CONECT O4* 2 C1* C4* CONECT C5* 4 C4* O5* 1H5* 2H5* CONECT O5* 2 C5* PA CONECT PA 4 O5* 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 1 PB CONECT O2B 1 PB CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 1 PG CONECT O3G 1 PG CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 2H3* 1 C3* CONECT H1* 1 C1* CONECT H2* 1 C2 CONECT HA 1 O2* CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 N3 END HET U3H 39 HETNAM U3H 3'-DEOXY-URIDINE 5'-TRIPHOSPHATE FORMUL U3H C9 H11 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 1HOP CONECT O2P 1 P CONECT O3P 2 P 3HOP CONECT O5* 2 C5* *HO5 CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HOP 1 O1P CONECT 3HOP 1 O3P CONECT *HO5 1 O5* CONECT 1H5* 1 C5* CONECT 2H5* 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 1H4 CONECT N5 3 C2 C10 C11 CONECT C6 3 C2 C12 1H6 CONECT C7 3 C3 C13 1H7 CONECT C8 3 C3 C12 1H8 CONECT C9 3 C4 C13 O14 CONECT C10 4 N5 C15 1H10 2H10 CONECT C11 3 N5 C17 O39 CONECT C12 3 C6 C8 1H12 CONECT C13 3 C7 C9 1H13 CONECT O14 2 C9 C18 CONECT C15 4 C10 C17 1H15 2H15 CONECT C17 4 C11 C15 N54 1H17 CONECT C18 3 O14 C20 C21 CONECT C20 3 C18 C23 C24 CONECT C21 3 C18 C25 1H21 CONECT C22 4 C26 N54 1H22 2H22 CONECT C23 3 C20 C27 1H23 CONECT C24 2 C20 N28 CONECT C25 3 C21 C27 C29 CONECT C26 3 C22 N30 C31 CONECT C27 3 C23 C25 1H27 CONECT N28 1 C24 CONECT C29 4 C25 N30 1H29 2H29 CONECT N30 3 C26 C29 C32 CONECT C31 3 C26 N33 1H31 CONECT C32 3 N30 N33 1H32 CONECT N33 2 C31 C32 CONECT O39 1 C11 CONECT N54 3 C17 C22 1H54 CONECT 1H8 1 C8 CONECT 1H12 1 C12 CONECT 1H6 1 C6 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H17 1 C17 CONECT 1H54 1 N54 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H31 1 C31 CONECT 1H32 1 C32 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H27 1 C27 CONECT 1H23 1 C23 CONECT 1H21 1 C21 CONECT 1H4 1 C4 CONECT 1H13 1 C13 CONECT 1H7 1 C7 END HET U49 54 HETSYN U49 COMPOUND 49 HETNAM U49 (20S)-19,20,21,22-TETRAHYDRO-19-OXO-5H-18,20-ETHANO- HETNAM 2 U49 12,14-ETHENO-6,10-METHENO-18H-BENZ[D]IMIDAZO[4,3-K][1, HETNAM 3 U49 6,9,12]OXATRIAZA-CYCLOOCTADECOSINE-9-CARBONITRILE FORMUL U49 C26 H21 N5 O2 RESIDUE U55 29 CONECT N17 3 C11 1H17 2H17 CONECT C11 3 N17 N12 C16 CONECT N12 2 C11 C13 CONECT C13 3 N12 N14 1H13 CONECT N14 2 C13 C15 CONECT C16 3 C11 C15 1H16 CONECT C15 3 N14 C16 N18 CONECT N18 3 C15 C01 1H18 CONECT C01 3 N18 C06 C02 CONECT C06 3 C01 C05 1H06 CONECT C05 3 C06 C04 1H05 CONECT C02 3 C01 C03 1H02 CONECT C03 3 C02 C04 1H03 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 1H10 2H10 CONECT 1H17 1 N17 CONECT 2H17 1 N17 CONECT 1H13 1 C13 CONECT 1H16 1 C16 CONECT 1H02 1 C02 CONECT 1H06 1 C06 CONECT 1H03 1 C03 CONECT 1H05 1 C05 CONECT 1H10 1 N10 CONECT 2H10 1 N10 CONECT 1H18 1 N18 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* C3* O2* 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* 1H5* 2H5* CONECT O5* 2 C5* P CONECT P 4 O5* O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP 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 *HO3 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P END HET U5P 34 HETNAM U5P URIDINE-5'-MONOPHOSPHATE FORMUL U5P C9 H13 N2 O9 P1 RESIDUE U66 58 CONECT C 3 C1 C2 C3 CONECT C1 3 C N C4 CONECT C2 3 C C5 C6 CONECT C3 3 C C7 1H3 CONECT N 3 C1 C8 C9 CONECT C4 3 C1 C10 1H4 CONECT C5 3 C2 C11 1H5 CONECT C6 3 C2 C10 1H6 CONECT C7 3 C3 C11 O CONECT C8 3 N C12 O13 CONECT C9 4 N C14 1H9 2H9 CONECT C10 3 C4 C6 1H10 CONECT C11 3 C5 C7 1H11 CONECT O 2 C7 C15 CONECT C12 4 C8 C14 N16 1H12 CONECT O13 1 C8 CONECT C14 4 C9 C12 1H14 2H14 CONECT C15 4 O C17 C18 1H15 CONECT N16 3 C12 C19 1H16 CONECT C17 3 C15 C20 C21 CONECT C18 3 C15 C22 1H18 CONECT C19 4 N16 C23 1H19 2H19 CONECT C20 3 C17 C24 1H20 CONECT C21 2 C17 N25 CONECT C22 3 C18 C24 C26 CONECT C23 4 C19 C27 1H23 2H23 CONECT C24 3 C20 C22 1H24 CONECT N25 1 C21 CONECT C26 4 C22 N28 1H26 2H26 CONECT C27 3 C23 N28 C29 CONECT N28 3 C26 C27 C30 CONECT C29 3 C27 NZ 1H29 CONECT C30 3 N28 NZ 1H30 CONECT NZ 2 C29 C30 CONECT 1H6 1 C6 CONECT 1H10 1 C10 CONECT 1H4 1 C4 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H12 1 C12 CONECT 1H16 1 N16 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H29 1 C29 CONECT 1H30 1 C30 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H24 1 C24 CONECT 1H20 1 C20 CONECT 1H15 1 C15 CONECT 1H11 1 C11 CONECT 1H5 1 C5 CONECT 1H3 1 C3 CONECT 1H18 1 C18 END HET U66 58 HETSYN U66 COMPOUND 66 HETNAM U66 (20S)-19,20,22,23-TETRAHYDRO-19-OXO-5H,21H-18,20- HETNAM 2 U66 ETHANO-12,14-ETHENO-6,10-METHENOBENZ[D]IMIDAZO[4,3-L] HETNAM 3 U66 [1,6,9,13]OXATRIAZACYCLONOADECOSINE-9-CARBONITRILE FORMUL U66 C27 H24 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 1H8C 2H8C 3H8C CONECT C7 4 C6 1H7C 2H7C 3H7C CONECT C12 4 C10 C13 1H12 2H12 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 1H12 1 C12 CONECT 2H12 1 C12 CONECT H4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 3H8C 1 C8 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 3H7C 1 C7 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H15 1 C15 CONECT H16 1 C16 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 1HB 2HB CONECT CG 4 CB CD 1HG 2HG 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 OP4 C2 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 N5 1H4 2H4 CONECT N5 3 C4 C6 HN5 CONECT C6 3 N5 C7 O6 CONECT O6 1 C6 CONECT C7 4 C6 S 1H7 2H7 CONECT S 2 C7 C8 CONECT C8 4 S C9 1H8 2H8 CONECT C9 3 C8 N10 O9 CONECT O9 1 C9 CONECT N10 3 C9 C11 C22 CONECT C11 4 N10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 3 C13 C15 C20 CONECT C15 3 C14 N16 O15 CONECT O15 1 C15 CONECT N16 3 C15 C17 HN6 CONECT C17 3 N16 N18 N19 CONECT N18 3 C17 1HN8 2HN8 CONECT N19 2 C17 C20 CONECT C20 3 C14 N19 N21 CONECT N21 3 C20 1HN1 2HN1 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 2HOP CONECT OP3 2 P 3HOP CONECT HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT HOE 1 OE1 CONECT HOT 1 OT1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT HN5 1 N5 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT HN6 1 N16 CONECT 1HN8 1 N18 CONECT 2HN8 1 N18 CONECT 1HN1 1 N21 CONECT 2HN1 1 N21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT 2HOP 1 OP2 CONECT 3HOP 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) HETNAM 3 U89 -ETHYL)-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 N3 S2 CONECT S2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT C5 3 C4 C6 C CONECT C6 3 N1 C5 H6 CONECT C 4 C5 N 1HC 2HC CONECT N 3 C CA 1HN CONECT CA 4 N 1HA 2HA 3HA CONECT C1* 4 N1 C2* O4* H1* CONECT O2* 2 C2* 2HO* CONECT C2* 4 C1* O2* C3* H2* CONECT O3* 2 C3* H3T CONECT C3* 4 C2* O3* C4* H3* CONECT C4* 4 C3* O4* C5* H4* CONECT O4* 2 C1* C4* 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 2HOP CONECT O3P 2 P 3HOP CONECT HN3 1 N3 CONECT H6 1 C6 CONECT 1HC 1 C CONECT 2HC 1 C CONECT 1HN 1 N CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 3HA 1 CA CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT H3T 1 O3* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P 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 C54 C55 C53 CONECT C55 4 C52 1H55 2H55 3H55 CONECT C54 4 C52 1H54 2H54 3H54 CONECT C53 4 C52 1H53 2H53 3H53 CONECT N32 3 C49 C31 HN32 CONECT C31 4 N32 C34 C28 H31 CONECT C34 4 C31 C37 1H34 2H34 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 N19 O30 CONECT O30 1 C28 CONECT N19 3 C28 C11 HN19 CONECT C11 4 N19 C66 C20 H11 CONECT C20 3 C11 O21 N22 CONECT N22 3 C20 C23 HN22 CONECT C23 4 N22 1H23 2H23 3H23 CONECT O21 1 C20 CONECT C66 4 C11 C7 1H66 2H66 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 O16 O17 O15 CONECT O15 2 S14 HO15 CONECT O16 1 S14 CONECT O17 1 S14 CONECT 1H55 1 C55 CONECT 2H55 1 C55 CONECT 3H55 1 C55 CONECT 1H54 1 C54 CONECT 2H54 1 C54 CONECT 3H54 1 C54 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 3H53 1 C53 CONECT HN32 1 N32 CONECT H31 1 C31 CONECT 1H34 1 C34 CONECT 2H34 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 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H66 1 C66 CONECT 2H66 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- HETNAM 2 UA1 (SULFOAMINO)-L-PHENYLALANINAMIDE FORMUL UA1 C24 H32 N4 O8 S1 RESIDUE UA3 34 CONECT N1 3 C6 C1* C2 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* 1H5 2H5 CONECT C4* 4 C5* O4* C3* H4 CONECT O4* 2 C4* C1* CONECT C3* 4 C4* O3* H3* C2* 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 H6 1 C6 CONECT H1* 1 C1* CONECT H3 1 N3 CONECT H5 1 C5 CONECT H5* 1 O5* CONECT 1H5 1 C5* CONECT 2H5 1 C5* CONECT H4 1 C4* CONECT H3* 1 C3* CONECT H2* 1 C2* CONECT HB 1 O2* CONECT H3P 1 O3P CONECT H2P 1 O2P END HET UA3 34 HETSYN UA3 1-(3-O-PHOSPHONO-BETA-L-ARABINOFURANOSYL)PYRIMIDINE-2, HETSYN 2 UA3 4(1H,3H)-DIONE HETNAM UA3 URACIL ARABINOSE-3'-PHOSPHATE FORMUL UA3 C9 H13 N2 O9 P1 RESIDUE UA4 62 CONECT C5 3 N8 N6 N4 CONECT C10 4 C9 1H10 2H10 3H10 CONECT C13 3 C12 C14 H13 CONECT C15 3 C16 N20 C14 CONECT C22 4 C23 N20 1H22 2H22 CONECT C24 4 O25 C23 1H24 2H24 CONECT C26 4 O25 1H26 2H26 3H26 CONECT C28 3 C27 C29 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 C19 O17 C35 CONECT C35 4 C18 1H35 2H35 3H35 CONECT C19 3 C18 N20 O21 CONECT O21 1 C19 CONECT N20 3 C15 C22 C19 CONECT C23 4 C22 C24 1H23 2H23 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 N6 C9 CONECT C9 4 C10 C1 1H9 2H9 CONECT C3 3 C2 N4 N7 CONECT N7 3 C3 1HN7 2HN7 CONECT N4 2 C5 C3 CONECT N6 2 C5 C1 CONECT N8 3 C5 1HN8 2HN8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT H13 1 C13 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT H28 1 C28 CONECT H32 1 C32 CONECT H30 1 C30 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H16 1 C16 CONECT H12 1 C12 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1HN7 1 N7 CONECT 2HN7 1 N7 CONECT 1HN8 1 N8 CONECT 2HN8 1 N8 END HET UA4 62 HETNAM UA4 (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5- HETNAM 2 UA4 DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2-METHYL-2H-1,4- HETNAM 3 UA4 BENZOXAZIN-3(4H)-ONE FORMUL UA4 C25 H27 N5 O3 F2 RESIDUE UA5 24 CONECT O3 1 S1 CONECT S1 4 O3 N1 O1 O2 CONECT O1 1 S1 CONECT O2 2 S1 HO2 CONECT N1 3 S1 C3 HN1 CONECT C3 3 N1 C1 C6 CONECT C6 3 C3 C2 H6 CONECT C2 3 C6 C5 H2 CONECT C5 3 C2 C4 C7 CONECT C7 4 C5 C8 1H7 2H7 CONECT C8 4 C7 1H8 2H8 3H8 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 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 2 H2 C2 CONECT N3 3 C4 H3 C2 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 N1 CONECT C7 4 C6 C8 1H7C 2H7C CONECT C8 3 C7 O8B O8A CONECT O8A 1 C8 CONECT O8B 1 C8 CONECT O4 1 C4 CONECT C2 3 O2 N3 N1 CONECT N1 3 C6 C2 H1 CONECT H1 1 N1 CONECT H3 1 N3 CONECT H5 1 C5 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT H2 1 O2 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 N1 O2 CONECT O2 1 C2 CONECT N1 3 C6 C2 C1* CONECT C1* 4 N1 O4* C2* H1* CONECT C2* 4 C1* O2* C3* H2* CONECT O2* 2 C2* 2HO* CONECT C3* 4 C2* C4* O3* H3* CONECT O3* 2 C3* 3HO* CONECT C4* 4 C3* C5* O4* H4* CONECT O4* 2 C1* C4* CONECT C5* 4 C4* O5* 1H5* 2H5* CONECT O5* 2 C5* PA CONECT PA 4 O5* O3A O1A O2A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PA PB CONECT PB 4 O3A O1' O1B O2B CONECT O1B 1 PB CONECT O2B 2 PB 2HOB 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' 1H8' 2H8' 3H8' 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' 1H6' 2H6' CONECT O6' 2 C6' 'HO6 CONECT C18 4 O3' C20 C19 H18 CONECT C20 4 C18 1H20 2H20 3H20 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 1H23 2H23 3H23 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 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 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 H1* 1 C1* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H3* 1 C3* CONECT 3HO* 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT 'HN2 1 N2' CONECT 1H8' 1 C8' CONECT 2H8' 1 C8' CONECT 3H8' 1 C8' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT 'HO4 1 O4' CONECT H5' 1 C5' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 'HO6 1 O6' CONECT H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT HN4 1 N4 CONECT H21 1 C21 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT HN5 1 N5 CONECT H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT HO1 1 O21 CONECT HO3 1 O23 END HET UAG 101 HETNAM UAG URIDINE-5'-DIPHOSPHATE-N-ACETYLMURAMOYL-L-ALANINE-D- HETNAM 2 UAG GLUTAMATE FORMUL UAG C28 H43 N5 O23 P2 RESIDUE UAP 23 CONECT C1 4 C2 O5 1H1 2H1 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 3HOS CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO3 1 O3 CONECT HO6 1 O62 CONECT 3HOS 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 O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 2HO* 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 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H1* 1 C1* CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3T 1 O3* 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 CA O CONECT O 2 C HO CONECT CA 4 C CB N HA CONECT N 3 CA 1HN 2HN CONECT CB 4 CA N4 1HB 2HB CONECT N4 3 CB C3 C5 CONECT C5 3 N4 O8 N6 CONECT O8 1 C5 CONECT N6 3 C5 C17 C1 CONECT C1 3 N6 C2 O7 CONECT O7 1 C1 CONECT C2 3 C1 C6 C3 CONECT C6 4 C2 1H6 2H6 3H6 CONECT C3 3 N4 C2 H3 CONECT C17 4 N6 C18 1H17 2H17 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT H3 1 C3 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT HO 1 O CONECT 1H17 1 C17 CONECT 2H17 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- HETNAM 2 UBA YL-METHYL)-5-METHYLPYRIMIDINE-2,4-DIONE FORMUL UBA C14 H15 N3 O6 S1 RESIDUE UBB 32 CONECT O1P 2 H1P P 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* 1H5* 2H5* C4* CONECT C4* 4 C5* H4* O4* C3* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* H1* N1 C2* CONECT N1 3 C1* C6 C2 CONECT C6 3 N1 H6 C5 CONECT C5 3 C6 H5 C4 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 HN3 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT C2* 4 C1* 1H2* 2H2* C3* CONECT C3* 4 C4* C2* 1H3* 2H3* CONECT H1P 1 O1P CONECT H3P 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT 1H3* 1 C3* CONECT 2H3* 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 C22 O2 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 1H17 2H17 CONECT N6 3 C17 C1 C5 CONECT C5 3 N6 N4 O8 CONECT O8 1 C5 CONECT C1 3 N6 C2 O7 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 1HB 2HB CONECT CA 4 CB N C HA CONECT N 3 CA 1HN 2HN CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT H3 1 C3 CONECT H2 1 C2 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT HO1 1 O1 CONECT HO 1 O END HET UBC 39 HETNAM UBC (S)-1-(2-AMINO-2-CARBOXYETHYL)-3-(2-CARBOXYBENZYL) HETNAM 2 UBC PYRIMIDINE-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 1HA 2HA 3HA 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 1HC 2HC CONECT CD 3 CC CE HD CONECT CE 3 CD CF CG CONECT CF 4 CE 1HF 2HF 3HF CONECT CG 4 CE 1HG 2HG 3HG CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 3HA 1 CA CONECT HN 1 N CONECT 1HC 1 CC CONECT 2HC 1 CC CONECT HD 1 CD CONECT 1HF 1 CF CONECT 2HF 1 CF CONECT 3HF 1 CF CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 3HG 1 CG END HET UC1 40 HETSYN UC1 UC781 HETNAM UC1 2-METHYL-FURAN-3-CARBOTHIOIC ACID [4-CHLORO-3-(3- HETNAM 2 UC1 METHYL-BUT-2-ENYLOXY)-PHENYL]-AMIDE FORMUL UC1 C17 H18 N1 O2 CL1 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 1HA 2HA 3HA 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 1HF 2HF 3HF CONECT CG 4 CE 1HG 2HG 3HG CONECT CH 4 CE 1HH 2HH 3HH CONECT H10 1 C10 CONECT H11 1 C11 CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 3HA 1 CA CONECT HN 1 N CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HB 1 CB CONECT 1HF 1 CF CONECT 2HF 1 CF CONECT 3HF 1 CF CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 3HG 1 CG CONECT 1HH 1 CH CONECT 2HH 1 CH CONECT 3HH 1 CH END HET UC2 42 HETSYN UC2 UC10 HETNAM UC2 N-[4-CLORO-3-(T-BUTYLOXOME)PHENYL-2-METHYL-3-FURAN- HETNAM 2 UC2 CARBOTHIAMIDE FORMUL UC2 C17 H19 N2 O2 CL1 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 1HD 2HD 3HD CONECT CE 4 CC 1HE 2HE 3HE CONECT OF 2 C CG CONECT CG 4 OF CH CI HG CONECT CH 4 CG 1HH 2HH 3HH CONECT CI 4 CG 1HI 2HI 3HI CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN 1 N CONECT HC 1 CC CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 3HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 3HE 1 CE CONECT HG 1 CG CONECT 1HH 1 CH CONECT 2HH 1 CH CONECT 3HH 1 CH CONECT 1HI 1 CI CONECT 2HI 1 CI CONECT 3HI 1 CI END HET UC3 38 HETSYN UC3 UC38 HETNAM UC3 1-METHYL ETHYL 2-CHLORO-5-[[[(1-METHYLETHOXY)THIOOXO] HETNAM 2 UC3 METHYL]AMINO]-BENZOATE FORMUL UC3 C14 H18 N1 O3 CL1 S1 RESIDUE UC4 41 CONECT CL 1 C2 CONECT C1 3 C2 C6 C7 CONECT C2 3CL 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 1H9 2H9 3H9 CONECT C10 4 C8 1H10 2H10 3H10 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 1HD 2HD CONECT CE 4 OA CD 1HE 2HE CONECT CF 4 CB 1HF 2HF 3HF 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 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 1HF 1 CF CONECT 2HF 1 CF CONECT 3HF 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- HETNAM 2 UC4 OXATHIIN-3-YL)CARBONYL]AMINO]BENZOATE FORMUL UC4 C16 H18 N1 O4 CL1 S1 RESIDUE UCB 72 CONECT N1 4 C17 C27 C5 C4 CONECT N2 3 H25 C2 C3 CONECT C1 3 C22 C12 C20 CONECT C2 3 N2 O1 C12 CONECT C3 4 N2 H32 C16 C10 CONECT C4 4 N1 H2 H12 C21 CONECT C5 4 N1 H7 H16 C10 CONECT C6 4 C23 H3 H21 C14 CONECT C7 3 C9 H5 C13 CONECT C8 4 C18 C21 H9 H27 CONECT C9 3 C7 C15 CL1 CONECT C10 4 C3 C5 H6 H20 CONECT C11 3 C28 H30 C25 CONECT C12 4 C1 C2 H17 C26 CONECT C13 3 C7 H29 C24 CONECT C14 4 C6 H1 H28 C19 CONECT C15 3 C9 C26 H18 CONECT C16 4 C3 H11 H14 C17 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 O2 C28 CONECT C21 4 C4 C8 H33 C23 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 H22 H26 C29 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 1H29 2H29 3H29 CONECT H25 1 N2 CONECT H17 1 C12 CONECT H18 1 C15 CONECT H5 1 C7 CONECT H29 1 C13 CONECT H4 1 C28 CONECT H30 1 C11 CONECT H13 1 C22 CONECT H32 1 C3 CONECT H11 1 C16 CONECT H14 1 C16 CONECT H8 1 C17 CONECT H23 1 C17 CONECT H22 1 C27 CONECT H26 1 C27 CONECT H7 1 C5 CONECT H16 1 C5 CONECT H6 1 C10 CONECT H20 1 C10 CONECT H2 1 C4 CONECT H12 1 C4 CONECT H33 1 C21 CONECT H10 1 C23 CONECT H31 1 C23 CONECT H3 1 C6 CONECT H21 1 C6 CONECT H1 1 C14 CONECT H28 1 C14 CONECT H15 1 C19 CONECT H34 1 C19 CONECT H19 1 C18 CONECT H24 1 C18 CONECT H9 1 C8 CONECT H27 1 C8 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 END HET UCB 72 HETSYN UCB UCB35625 HETNAM UCB 1-(CYCLOHEPTYLMETHYL)-4-{[(2,7-DICHLORO-9H-XANTHEN-9- HETNAM 2 UCB YL)CARBONYL]AMINO}-1-ETHYLPIPERIDINIUM FORMUL UCB C29 H37 N2 O2 CL2 RESIDUE UCD 47 CONECT CAA 4 CAP 1HAA 2HAA 3HAA CONECT CAP 3 CAA N2 OAB CONECT OAB 1 CAP CONECT N2 3 CAP C2 HN2 CONECT C2 4 N2 C1 C3 H2 CONECT C1 4 C2 O5 H1 O1 CONECT O1 2 C1 HO1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C4 H5 C6 CONECT C6 4 C5 1H6 2H6 O6 CONECT O6 2 C6 HO6 CONECT C4 4 C5 C3 H4 O4 CONECT O4 2 C4 HO4 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 CAX CONECT CAX 4 O3 CAU HAX OAM 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 HAJ CAS CONECT CAS 4 CAJ HAS OAF CAU CONECT OAF 2 CAS HAF CONECT CAU 4 CAX CAS HAU OAH CONECT OAH 2 CAU HAH CONECT HAE 1 OAE CONECT HAJ 1 CAJ CONECT HAS 1 CAS CONECT HAF 1 OAF CONECT HAU 1 CAU CONECT HAH 1 OAH CONECT HAX 1 CAX CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 3HAA 1 CAA CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO6 1 O6 END HET UCD 47 HETSYN UCD 4-DEOXY-L-THREO-HEX-4-ENOPYRANOSYLURONIC ACID-(1,3)-N- HETSYN 2 UCD ACETYL-D-GALACTOSAMINE; UNSATURATED CHONDROITIN HETSYN 3 UCD DISACCHARIDE HETNAM UCD (4S,5R,6R)-6-((2R,3R,4R,5R,6R)-3-ACETAMIDO-2,5- HETNAM 2 UCD DIHYDROXY-6-(HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-4- HETNAM 3 UCD YLOXY)-4,5-DIHYDROXY-5,6-DIHYDRO-4H-PYRAN-2-CARBOXYLIC HETNAM 4 UCD ACID FORMUL UCD C14 H21 N1 O11 RESIDUE UCM 45 CONECT N18 3 H18 C29 C27 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 H34 C33 CONECT C33 3 C34 H33 C32 CONECT C32 3 C33 H32 C31 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 H22 C21 CONECT C21 3 C22 H21 C20 CONECT C20 3 C21 H20 C19 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 H05 O01 C04 CONECT O01 2 C05 C02 CONECT C02 4 N17 O01 H02 C03 CONECT C03 4 C02 1H03 2H03 C04 CONECT C04 4 C05 C03 1H04 2H04 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 1H03 1 C03 CONECT 2H03 1 C03 CONECT 1H04 1 C04 CONECT 2H04 1 C04 END HET UCM 45 HETSYN UCM SB218078 HETNAM UCM REL-(9R,12S)-9,10,11,12-TETRAHYDRO-9,12-EPOXY-1H- HETNAM 2 UCM DIINDOLO[1,2,3-FG:3',2',1'-KL]PYRROLO[3,4-I][1,6] HETNAM 3 UCM BENZODIAZOCINE-1,3(2H)-DIONE FORMUL UCM C24 H15 N3 O3 RESIDUE UCN 62 CONECT O37 2 H37 C9 CONECT C9 4 O37 H9 N1 C10 CONECT N1 3 C9 HN1 C8 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 H1 C2 CONECT C2 3 C1 H2 C3 CONECT C3 3 C2 H3 C4 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 H13 C14 CONECT C14 3 C13 H14 C15 CONECT C15 3 C14 H15 C16 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 H25 C24 CONECT C24 4 C25 1H24 2H24 C23 CONECT C23 4 C24 H23 N4 C22 CONECT N4 3 C23 HN4 C28 CONECT C28 4 N4 1H28 2H28 3H28 CONECT C22 4 C21 C23 H22 O6 CONECT O6 2 C22 C27 CONECT C27 4 O6 1H27 2H27 3H27 CONECT C26 4 C21 1H26 2H26 3H26 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 1H24 1 C24 CONECT 2H24 1 C24 CONECT H23 1 C23 CONECT HN4 1 N4 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT H22 1 C22 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 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 N3 O2 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 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* 1H2* 2H2* CONECT C3* 4 C2* C4* O3* H3* CONECT O3* 2 C3* 3HO* CONECT C4* 4 C3* O4* C5* H4* CONECT O4* 2 C1* C4* CONECT C5* 4 C4* O5* 1H5* 2H5* CONECT O5* 2 C5* PA CONECT PA 4 O5* O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B CC CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT CC 4 PB PG 1HCC 2HCC CONECT PG 4 CC O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG 2HOG CONECT O3G 2 PG 3HOG CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT 3HO* 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 1HCC 1 CC CONECT 2HCC 1 CC CONECT 2HOG 1 O2G CONECT 3HOG 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' 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' 1H6' 2H6' CONECT C7' 3 C8' N2' O7' CONECT C8' 4 C7' 1H8' 2H8' 3H8' 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 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* O2* 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* 1H5* 2H5* CONECT O5* 2 C5* PA CONECT PA 4 O5* O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PA PB CONECT PB 4 O1' O3A O1B O2B CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 1H8' 1 C8' CONECT 2H8' 1 C8' CONECT 3H8' 1 C8' CONECT 'HN2 1 N2' CONECT 'HO4 1 O4' CONECT 'HO3 1 O3' CONECT 'HO6 1 O6' 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 *HO3 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOA 1 O2A CONECT 2HOB 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' 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' 1H6' 2H6' CONECT C7' 3 C8' N2' O7' CONECT C8' 4 C7' 1H8' 2H8' 3H8' 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 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* O2* 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* 1H5* 2H5* CONECT O5* 2 C5* PA CONECT PA 4 O5* O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PA PB CONECT PB 4 O1' O3A O1B O2B CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 1H8' 1 C8' CONECT 2H8' 1 C8' CONECT 3H8' 1 C8' CONECT 'HN2 1 N2' CONECT 'HO4 1 O4' CONECT 'HO3 1 O3' CONECT 'HO6 1 O6' 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 *HO3 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B END HET UD2 66 HETNAM UD2 URIDINE-DIPHOSPHATE-N-ACETYLGALACTOSAMINE FORMUL UD2 C17 H27 N3 O17 P2 RESIDUE UD5 33 CONECT P 3 O1P O2P O5* CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O5* 2 P C5* CONECT C5* 4 O5* 1H5* 2H5* C4* CONECT C4* 4 C5* H4* O4* C3* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* H3* O3* CONECT O3* 2 C3* H2 CONECT C2* 4 C3* C1* H2* O2* CONECT O2* 2 C2* H1 CONECT C1* 4 O4* C2* H1* N1 CONECT N1 3 C1* C6 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT C5 3 C4 C6 F CONECT C6 3 N1 C5 H6 CONECT F 1 C5 CONECT H1P 1 O1P CONECT H2P 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H2* 1 C2* CONECT H1 1 O2* CONECT H3* 1 C3* CONECT H2 1 O3* END HET UD5 33 HETNAM UD5 5-FLUOROURIDINE FORMUL UD5 C9 H12 N2 O8 F1 P1 RESIDUE UDA 81 CONECT C1 3 C6 O1 N1 CONECT N1 3 C1 C3 HN1 CONECT C3 3 N1 N2 O2 CONECT N2 3 C3 C2 C5 CONECT C5 3 N2 C6 H6 CONECT C6 3 C1 C5 H7 CONECT O1 1 C1 CONECT O2 1 C3 CONECT C9 4 C2 O11 C15 H9 CONECT C2 4 N2 C9 O3 H3 CONECT O3 2 C2 C4 CONECT C4 4 O3 C12 C15 H4 CONECT C15 4 C9 C4 O14 H5 CONECT C12 4 C4 O4 1H12 2H12 CONECT O14 2 C15 H14 CONECT O11 2 C9 H11 CONECT O4 2 C12 P1 CONECT P1 4 O4 O7 O5 O6 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 N3 C13 H18 CONECT C13 4 C18 C20 O21 H13 CONECT C20 4 C13 C16 O22 H20 CONECT C16 4 C20 O23 C17 H16 CONECT C17 4 C16 O24 1H17 2H17 CONECT C7 3 C8 O12 N3 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 1H8 2H8 3H8 CONECT C11 4 O21 C19 O13 C14 CONECT C19 4 C11 1H19 2H19 3H19 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 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT HN3 1 N3 CONECT H18 1 C18 CONECT H10 1 C10 CONECT H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H24 1 O24 CONECT H20 1 C20 CONECT H22 1 O22 CONECT H13 1 C13 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT H15 1 O15 CONECT H1 1 O16 CONECT H19 1 O19 CONECT H2 1 O10 CONECT HO6 1 O6 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H4 1 C4 CONECT H3 1 C2 CONECT H9 1 C9 CONECT H11 1 O11 CONECT H5 1 C15 CONECT H14 1 O14 CONECT H6 1 C5 CONECT H7 1 C6 CONECT HN1 1 N1 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 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* O2* 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* 1H5* 2H5* CONECT O5* 2 C5* PA CONECT PA 4 O5* O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA 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 3HOB CONECT C1' 4 O2B C2' 1H1' 2H1' CONECT C2' 4 C1' C3' 1H2' 2H2' CONECT C3' 4 C2' C4' 1H3' 2H3' CONECT C4' 4 C3' C5' 1H4' 2H4' CONECT C5' 4 C4' C6' 1H5' 2H5' CONECT C6' 4 C5' N6' 1H6' 2H6' CONECT N6' 3 C6' 1HN' 2HN' 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 *HO3 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOA 1 O2A CONECT 3HOB 1 O3B CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H4' 1 C4' CONECT 2H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 1HN' 1 N6' CONECT 2HN' 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 O5' CB C2' H1' CONECT C2' 4 C1' N2' C3' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' 1H6' 2H6' CONECT C7' 3 N2' O7' C8' CONECT C8' 4 C7' 1H8' 2H8' 3H8' CONECT N2' 3 C2' C7' H3 CONECT CB 4 C1' PB 1HB 2HB 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 C1* C6 C2 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 O4* C2* H1* CONECT C2* 4 C1* O2* C3* H2* CONECT O2* 2 C2* H1 CONECT C3* 4 C2* C4* O3* H3* CONECT C4* 4 C3* C5* O4* H4* CONECT O4* 2 C1* C4* CONECT O3* 2 C3* H2 CONECT C5* 4 C4* O5* 1H5* 2H5* CONECT O5* 2 C5* PA CONECT PA 4 O5* O3A O1A O2A 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 H6' 1 O6' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT H5' 1 C5' CONECT H1' 1 C1' CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT H2B 1 O2B CONECT H2A 1 O2A CONECT 1H5* 1 C5* CONECT 2H5* 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 H1 1 O2* CONECT H3* 1 C3* CONECT H2 1 O3* CONECT H2' 1 C2' CONECT H3 1 N2' CONECT 1H8' 1 C8' CONECT 2H8' 1 C8' CONECT 3H8' 1 C8' CONECT H3' 1 C3' CONECT H4 1 O3' CONECT H4' 1 C4' CONECT H7 1 O4' END HET UDM 68 HETSYN UDM ((2S,3R,4R,5S,6R)-3-ACETAMIDO-4,5-DIHYDROXY-6- HETSYN 2 UDM (HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-2-YL) HETSYN 3 UDM METHYLPHOSPHONIC (((2R,3S,4R,5R)-5-(2,4-DIOXO-3,4- HETSYN 4 UDM DIHYDROPYRIMIDIN-1(2H)-YL)-3,4-DIHYDROXY- HETSYN 5 UDM TETRAHYDROFURAN-2-YL)METHYL PHOSPHORIC) ANHYDRIDE 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* C3* O2* 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* 1H5* 2H5* CONECT O5* 2 C5* PA CONECT PA 4 O5* O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PB 3HOB 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 *HO3 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 3HOB 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' 1H2' CONECT O2' 2 C2' 2HO' CONECT C3' 4 C2' O3' C4' 1H3' CONECT O3' 2 C3' 3HO' CONECT C4' 4 C3' O4' C5' 1H4' CONECT O4' 2 C4' 4HO' CONECT C5' 4 C4' O5' 1H5' 2H5' CONECT O5' 2 C1' C5' CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 C1' PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* 1H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* O3* C2* 1H3* CONECT O3* 2 C3* 3HO* CONECT C2* 4 C3* O2* C1* 1H2* CONECT O2* 2 C2* 2HO* CONECT C1* 4 O4* C2* N1 1H1* CONECT N1 3 C1* C6 C2 CONECT C6 3 N1 C5 1H6 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 1H5 CONECT HN3 1 N3 CONECT 1H6 1 C6 CONECT 1H5 1 C5 CONECT 1H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2HO* 1 O2* CONECT 1H3* 1 C3* CONECT 3HO* 1 O3* CONECT 1H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT H1' 1 C1' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 1H4' 1 C4' CONECT 4HO' 1 O4' CONECT 1H3' 1 C3' CONECT 3HO' 1 O3' CONECT 2HO' 1 O2' CONECT 1H2' 1 C2' 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 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* O2* 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* 1H5* 2H5* CONECT O5* 2 C5* PA CONECT PA 4 O5* O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB 2HOB 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' 1H6' 2H6' CONECT O2' 2 C2' 'HO2 CONECT O3' 2 C3' 'HO3 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 H1* 1 C1* CONECT H2* 1 C2* CONECT *HO2 1 O2* CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 'HO2 1 O2' CONECT 'HO3 1 O3' CONECT 'HO6 1 O6' END HET UFG 59 HETNAM UFG URIDINE-5'-DIPHOSPHATE-4-DEOXY-4-FLUORO-ALPHA-D- HETNAM 2 UFG GALACTOSE FORMUL UFG C15 H23 N2 O16 F1 P2 RESIDUE UFM 60 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* O2* 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* 1H5* 2H5* CONECT O5* 2 C5* PA CONECT PA 4 O5* O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB 2HOB 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' 1H6' 2H6' 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 H1* 1 C1* CONECT H2* 1 C2* CONECT *HO2 1 O2* CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 'HO2 1 O2' CONECT 'HO3 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* 1H2* 2H2* 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* 1H5* 2H5* CONECT O5* 2 C5* P CONECT P 4 O5* O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P END HET UFP 33 HETNAM UFP 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE FORMUL UFP C9 H12 N2 O8 F1 P1 RESIDUE UGA 59 CONECT C1' 4 C2' O5' O3B 1H1' CONECT C2' 4 C1' O2' C3' 1H2' CONECT O2' 2 C2' 2HO' CONECT C3' 4 C2' O3' C4' 1H3' CONECT O3' 2 C3' 3HO' CONECT C4' 4 C3' O4' C5' 1H4' CONECT O4' 2 C4' 4HO' CONECT C5' 4 C4' O5' C6' 1H5' CONECT O5' 2 C1' C5' CONECT C6' 3 C5' O6'1 O6'2 CONECT O6'1 1 C6' CONECT O6'2 2 C6' 6HO' CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 C1' PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* 1H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* O3* C2* 1H3* CONECT O3* 2 C3* 3HO* CONECT C2* 4 C3* O2* C1* 1H2* CONECT O2* 2 C2* 2HO* CONECT C1* 4 O4* C2* N1 1H1* CONECT N1 3 C1* C6 C2 CONECT C6 3 N1 C5 1H6 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 1H5 CONECT 1H5 1 C5 CONECT 1H6 1 C6 CONECT HN3 1 N3 CONECT 1H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2HO* 1 O2* CONECT 3HO* 1 O3* CONECT 1H3* 1 C3* CONECT 1H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 1H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2HO' 1 O2' CONECT 3HO' 1 O3' CONECT 1H3' 1 C3' CONECT 1H4' 1 C4' CONECT 4HO' 1 O4' CONECT 1H5' 1 C5' CONECT 6HO' 1O6'2 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 S1 H2 N3 CONECT N3 2 C2 C4 CONECT C4 3 N3 C4A C7 CONECT C7 3 C4 S1 C7A CONECT C7A 3 C7 C6 O7 CONECT O7 1 C7A CONECT C6 3 C7A O6 C5 CONECT O6 2 C6 HO6 CONECT C4A 3 C4 C5 O4 CONECT O4 1 C4A CONECT C5 3 C6 C4A C8 CONECT C8 4 C5 1H8 2H8 C9 CONECT C9 4 C8 1H9 2H9 C10 CONECT C10 4 C9 1H10 2H10 C11 CONECT C11 4 C10 1H11 2H11 C12 CONECT C12 4 C11 1H12 2H12 C13 CONECT C13 4 C12 1H13 2H13 C14 CONECT C14 4 C13 1H14 2H14 C15 CONECT C15 4 C14 1H15 2H15 C16 CONECT C16 4 C15 1H16 2H16 C17 CONECT C17 4 C16 1H17 2H17 C18 CONECT C18 4 C17 1H18 2H18 3H18 CONECT S1 2 C2 C7 CONECT HO6 1 O6 CONECT H2 1 C2 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 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 1HN1 2HN1 CONECT C2 4 N1 C3 1H2 2H2 CONECT C3 3 C2 C31 C4 CONECT C4 3 C3 H4 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N7 C30 CONECT N7 3 C6 C8 HN7 CONECT C8 3 N7 C10 O9 CONECT O9 1 C8 CONECT C10 3 C8 C26 C11 CONECT C11 3 C10 H11 C12 CONECT C12 3 C11 C20 N13 CONECT N13 3 C12 H13 C14 CONECT C14 3 N13 N19 N15 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 C27 C23 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 1H29 2H29 CONECT C30 3 C6 H30 C31 CONECT C31 3 C3 C30 H31 CONECT H28 1 N28 CONECT 1H29 1 N29 CONECT 2H29 1 N29 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H11 1 C11 CONECT H13 1 N13 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT HN7 1 N7 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 END HET UI1 52 HETNAM UI1 6-[(Z)-AMINO(IMINO)METHYL]-N-[4-(AMINOMETHYL)PHENYL]- HETNAM 2 UI1 4-(PYRIMIDIN-2-YLAMINO)-2-NAPHTHAMIDE FORMUL UI1 C23 H21 N7 O1 RESIDUE UI2 33 CONECT C1 3 C2 H1 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C13 C5 CONECT C5 3 C4 C6 N17 CONECT C6 3 C1 C5 H6 CONECT C10 3 C3 H10 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C28 C13 CONECT C13 3 C4 C12 H13 CONECT N17 3 C5 H17 C18 CONECT C18 3 N17 N23 N19 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 1H30 2H30 CONECT H29 1 N29 CONECT 1H30 1 N30 CONECT 2H30 1 N30 CONECT H13 1 C13 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H17 1 N17 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H10 1 C10 CONECT H11 1 C11 END HET UI2 33 HETNAM UI2 8-(PYRIMIDIN-2-YLAMINO)NAPHTHALENE-2-CARBOXIMIDAMIDE FORMUL UI2 C15 H13 N5 RESIDUE UI3 40 CONECT C1 3 C6 H1 C2 CONECT C2 3 C1 H2 C3 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C12 C5 CONECT C5 3 C4 C6 C24 CONECT C6 3 C1 C5 O19 CONECT C9 3 C3 H9 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C16 C12 CONECT C12 3 C4 C11 H12 CONECT C16 3 C11 N17 N18 CONECT N17 2 C16 H17 CONECT N18 3 C16 1H18 2H18 CONECT O19 2 C6 C20 CONECT C20 4 O19 1H20 2H20 3H20 CONECT C24 3 C5 C25 C28 CONECT C25 3 C24 H25 N26 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 1H37 2H37 3H37 CONECT H17 1 N17 CONECT 1H18 1 N18 CONECT 2H18 1 N18 CONECT H12 1 C12 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H25 1 C25 CONECT H28 1 C28 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 END HET UI3 40 HETNAM UI3 7-METHOXY-8-[1-(METHYLSULFONYL)-1H-PYRAZOL-4-YL] HETNAM 2 UI3 NAPHTHALENE-2-CARBOXIMIDAMIDE FORMUL UI3 C16 H16 N4 O3 S1 RESIDUE UIB 65 CONECT N1 3 C3 1HN1 2HN1 CONECT C3 3 N1 C4 N2 CONECT N2 2 C3 HN2 CONECT C4 3 C3 C9 C5 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 C17 C15 H16 CONECT C15 4 C16 N11 C13 C14 CONECT C13 4 C15 1H13 2H13 3H13 CONECT C14 4 C15 1H14 2H14 3H14 CONECT N11 3 C10 C15 C12 CONECT C12 4 N11 1H12 2H12 3H12 CONECT C17 4 C16 C18 N19 H17 CONECT N19 3 C17 C20 C23 CONECT C23 4 N19 C24 1H23 2H23 CONECT C24 3 C23 C25 C32 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 1H28 2H28 CONECT O29 2 C30 C28 CONECT C20 3 C22 N19 O21 CONECT O21 1 C20 CONECT C18 4 C17 C41 1H18 2H18 CONECT C41 4 C18 1H41 2H41 3H41 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HN2 1 N2 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H25 1 C25 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H31 1 C31 CONECT H32 1 C32 END HET UIB 65 HETNAM UIB (1R,3AS,4R,8AS,8BR)-4-{5-(PHENYL[1,3]DIOXOL-5- HETNAM 2 UIB YLMETHYL)-4-ETHYL-2,3,3-TRIMETHYL-6-OXO-OCTAHYDRO- HETNAM 3 UIB PYRROLO[3,4-C]PYRROL-1-YL}-BENZAMIDINE FORMUL UIB C26 H32 N4 O3 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 1HG2 2HG2 CONECT CG3 4 CG2 1HG3 2HG3 3HG3 CONECT CD1 4 CA4 CD2 1HD1 2HD1 CONECT CD2 4 CD1 CD3 1HD2 2HD2 CONECT CD3 4 CD2 CD4 1HD3 2HD3 CONECT CD4 4 CD3 CD5 1HD4 2HD4 CONECT CD5 4 CD4 CD6 1HD5 2HD5 CONECT CD6 4 CA5 CD5 1HD6 2HD6 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 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 1HG3 1 CG3 CONECT 2HG3 1 CG3 CONECT 3HG3 1 CG3 CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 1HD3 1 CD3 CONECT 2HD3 1 CD3 CONECT 1HD4 1 CD4 CONECT 2HD4 1 CD4 CONECT 1HD5 1 CD5 CONECT 2HD5 1 CD5 CONECT 1HD6 1 CD6 CONECT 2HD6 1 CD6 END HET UIN 47 HETNAM UIN 5,6,7,8,9,10-HEXAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL) HETNAM 2 UIN CYCLOOCTA[B]PYRAN-2-ONE FORMUL UIN C20 H24 O3 RESIDUE UIP 63 CONECT N1 2 HN1 C3 CONECT C3 3 N1 N2 C4 CONECT N2 3 C3 1HN2 2HN2 CONECT C4 3 C3 C9 C5 CONECT C9 3 C4 H9 C8 CONECT C8 3 C9 H8 C7 CONECT C7 3 C8 C6 C10 CONECT C6 3 C7 H6 C5 CONECT C5 3 C4 C6 H5 CONECT C10 4 C7 H10 N11 C22 CONECT N11 3 C10 C12 C15 CONECT C12 4 N11 1H12 2H12 C13 CONECT C13 4 C12 1H13 2H13 C14 CONECT C14 4 C13 1H14 2H14 C15 CONECT C15 4 N11 C14 H15 C16 CONECT C16 4 C15 H16 C17 C22 CONECT C17 4 C16 H17 N19 C18 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 1H23 2H23 C24 CONECT C24 3 C23 C32 C25 CONECT C32 3 C24 H32 C31 CONECT C31 3 C32 H31 C30 CONECT C30 3 C31 O29 C26 CONECT O29 2 C30 C28 CONECT C28 4 O29 1H28 2H28 O27 CONECT O27 2 C28 C26 CONECT C26 3 C30 O27 C25 CONECT C25 3 C24 C26 H25 CONECT C18 4 C17 1H18 2H18 C42 CONECT C42 4 C18 1H42 2H42 3H42 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H32 1 C32 CONECT H31 1 C31 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H25 1 C25 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 END HET UIP 63 HETNAM UIP (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL- HETNAM 2 UIP 1-ETHYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-YL) HETNAM 3 UIP -BENZAMIDINE FORMUL UIP C26 H30 N4 O3 RESIDUE UIQ 66 CONECT N1 2 HN1 C3 CONECT C3 3 N1 N2 C4 CONECT N2 3 C3 1HN2 2HN2 CONECT C4 3 C3 C9 C5 CONECT C9 3 C4 H9 C8 CONECT C8 3 C9 H8 C7 CONECT C7 3 C8 C6 C10 CONECT C6 3 C7 H6 C5 CONECT C5 3 C4 C6 H5 CONECT C10 4 C7 H10 N11 C22 CONECT N11 3 C10 C12 C15 CONECT C12 4 N11 1H12 2H12 C13 CONECT C13 4 C12 1H13 2H13 C14 CONECT C14 4 C13 1H14 2H14 C15 CONECT C15 4 N11 C14 H15 C16 CONECT C16 4 C15 H16 C17 C22 CONECT C17 4 C16 H17 N19 C18 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 1H23 2H23 C24 CONECT C24 3 C23 C32 C25 CONECT C32 3 C24 H32 C31 CONECT C31 3 C32 H31 C30 CONECT C30 3 C31 O29 C26 CONECT O29 2 C30 C28 CONECT C28 4 O29 1H28 2H28 O27 CONECT O27 2 C28 C26 CONECT C26 3 C30 O27 C25 CONECT C25 3 C24 C26 H25 CONECT C18 4 C17 H18 C41 C42 CONECT C41 4 C18 1H41 2H41 3H41 CONECT C42 4 C18 1H42 2H42 3H42 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H32 1 C32 CONECT H31 1 C31 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H25 1 C25 CONECT H18 1 C18 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 END HET UIQ 66 HETNAM UIQ (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL- HETNAM 2 UIQ 1-ISOPROPYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN- HETNAM 3 UIQ 4-YL)-BENZAMIDINE FORMUL UIQ C27 H32 N4 O3 RESIDUE UIR 64 CONECT N1 3 C3 1HN1 2HN1 CONECT C3 3 N1 N2 C4 CONECT C4 3 C3 C5 C9 CONECT C9 3 C4 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 C10 CONECT C10 4 C7 C22 N11 H10 CONECT N11 3 C10 C12 C15 CONECT C12 4 N11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 N11 C14 C16 H15 CONECT C16 4 C15 C22 C17 H16 CONECT C18 4 C17 C42 C41 H18 CONECT C17 4 C16 C18 N19 H17 CONECT C42 4 C18 C41 1H42 2H42 CONECT C41 4 C18 C42 1H41 2H41 CONECT N19 3 C17 C23 C20 CONECT C20 3 N19 C22 O21 CONECT O21 1 C20 CONECT C22 4 C10 C16 C20 H22 CONECT C23 4 N19 C24 1H23 2H23 CONECT C24 3 C23 C32 C25 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 O27 C30 CONECT O27 2 C26 C28 CONECT C28 4 O27 O29 1H28 2H28 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 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H22 1 C22 CONECT H16 1 C16 CONECT H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H17 1 C17 CONECT H18 1 C18 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H32 1 C32 CONECT H31 1 C31 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H25 1 C25 END HET UIR 64 HETNAM UIR (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YL-1- HETNAM 2 UIR CYCLOPROPYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN- HETNAM 3 UIR 4-YL)-BENZAMIDINE FORMUL UIR C27 H30 N4 O3 RESIDUE UIZ 70 CONECT N1 2 HN1 C3 CONECT C3 3 N1 N2 C4 CONECT N2 3 C3 1HN2 2HN2 CONECT C4 3 C3 C9 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C10 CONECT C10 4 C7 H10 N11 C22 CONECT C22 4 C10 C20 C16 H22 CONECT C20 3 C22 N19 O21 CONECT O21 1 C20 CONECT N19 3 C20 C17 C23 CONECT C23 4 N19 1H23 2H23 C24 CONECT C24 3 C23 C32 C25 CONECT C32 3 C24 H32 C31 CONECT C31 3 C32 H31 C30 CONECT C30 3 C31 O29 C26 CONECT O29 2 C30 C28 CONECT C28 4 O29 1H28 2H28 O27 CONECT O27 2 C28 C26 CONECT C26 3 C30 O27 C25 CONECT C25 3 C24 C26 H25 CONECT C17 4 N19 C16 H17 C1 CONECT C16 4 C22 C17 C15 H16 CONECT C15 4 C16 C14 N11 H15 CONECT C14 4 C15 C13 1H14 2H14 CONECT C13 4 C14 C12 1H13 2H13 CONECT C12 4 C13 N11 1H12 2H12 CONECT N11 3 C10 C15 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C1 4 C17 1H1 2H1 C2 CONECT C2 3 C1 C11 C27 CONECT C11 3 C2 H11 C18 CONECT C18 3 C11 H18 C19 CONECT C19 3 C18 H19 C21 CONECT C21 3 C19 H21 C27 CONECT C27 3 C2 C21 H27 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H32 1 C32 CONECT H31 1 C31 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H25 1 C25 CONECT 1H1 1 C1 CONECT 2H1 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)- HETNAM 2 UIZ 1-BENZYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROZILIN-4-YL HETNAM 3 UIZ -BENZAMIDINE FORMUL UIZ C31 H32 N4 O3 RESIDUE UKC 40 CONECT C1 3 C2 N O CONECT O 2 C1 C CONECT C 4 O 1H 2H 3H 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 1H6 2H6 3H6 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 1H15 2H15 CONECT C16 4 C15 1H16 2H16 3H16 CONECT 1H 1 C CONECT 2H 1 C CONECT 3H 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 END HET UKC 40 HETNAM UKC 8-ETHYL-6-METHOXY-3-METHYL-8H-1,3A,7,8,9-PENTAAZA- HETNAM 2 UKC DIBENZO[E,H]AZULENE FORMUL UKC C17 H17 N5 O1 RESIDUE UKP 91 CONECT N 3 CA S 1HN CONECT CA 4 N CB C 1HA CONECT CX 3 CE1 NX1 NX2 CONECT O 1 C CONECT CB 4 CA CG1 1HCB 2HCB CONECT CG1 3 CB CD1 CD2 CONECT CD1 3 CG1 CE1 1HD1 CONECT CE1 3 CX CD1 CZ CONECT CZ 3 CE1 CE2 1HZ CONECT CE2 3 CZ CD2 1HE2 CONECT CD2 3 CG1 CE2 1HD2 CONECT NX1 3 CX 1HX1 2HX1 CONECT NX2 2 CX 1HX2 CONECT C 3 CA O N1 CONECT C6 3 C7 C11 S CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 1H8 CONECT C9 3 C8 C10 C18 CONECT C10 3 C9 C11 1H10 CONECT C11 3 C6 C10 C15 CONECT C12 4 C7 C13 C14 1H12 CONECT C13 4 C12 1H13 2H13 3H13 CONECT C14 4 C12 1H14 2H14 3H14 CONECT C15 4 C11 C16 C17 1H15 CONECT C16 4 C15 1H16 2H16 3H16 CONECT C17 4 C15 1H17 2H17 3H17 CONECT C18 4 C9 C19 C20 1H18 CONECT C19 4 C18 1H19 2H19 3H19 CONECT C20 4 C18 1H20 2H20 3H20 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 1H1 2H1 CONECT C2 4 C1 N2 1H2 2H2 CONECT N2 3 C2 C4 C21 CONECT C4 4 N2 C5 1H4 2H4 CONECT C5 4 N1 C4 1H5 2H5 CONECT C21 3 N2 O1 C22 CONECT O1 1 C21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 N24 1H23 2H23 CONECT N24 3 C23 1H24 2H24 CONECT 1H24 1 N24 CONECT 2H24 1 N24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1HA 1 CA CONECT 1HN 1 N CONECT 1H8 1 C8 CONECT 1H10 1 C10 CONECT 1H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT 1HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 1HE2 1 CE2 CONECT 1HZ 1 CZ CONECT 1HX1 1 NX1 CONECT 2HX1 1 NX1 CONECT 1HX2 1 NX2 END HET UKP 91 HETSYN UKP [2,4,6-TRIISOPROPYL-PHENYLSULFONYL-L-[3-AMIDINO- HETSYN 2 UKP PHENYLALANINE]]-PIPERAZINE-N'-BETA-ALANINE HETNAM UKP [2,4,6-TRIISOPROPYL-PHENYLSULFONYL-L-[3-AMIDINO- HETNAM 2 UKP PHENYLALANINYL]]-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 1H6 2H6 CONECT C5 4 C6 C4 1H5 2H5 CONECT C4 4 C5 C3 1H4 2H4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 C1 1H2 2H2 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 C24 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C36 C10 H9 CONECT C36 4 C9 1H36 2H36 3H36 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 1H21 2H21 CONECT C22 4 C21 O8 C23 H22 CONECT O8 2 C22 C46 CONECT C46 4 O8 1H46 2H46 3H46 CONECT C23 4 C22 C37 C24 H23 CONECT C37 4 C23 1H37 2H37 3H37 CONECT C24 4 O2 C23 C25 H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 O9 C27 H26 CONECT O9 2 C26 C45 CONECT C45 4 O9 1H45 2H45 3H45 CONECT C27 4 C26 C38 C28 H27 CONECT C38 4 C27 1H38 2H38 3H38 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 3 C29 O10 C31 CONECT O10 1 C30 CONECT C31 4 C30 C39 C32 H31 CONECT C39 4 C31 1H39 2H39 3H39 CONECT C32 4 C31 C33 O11 H32 CONECT C33 4 C32 C34 C40 H33 CONECT C40 4 C33 1H40 2H40 3H40 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 N4 H35 CONECT N4 3 C35 C42 C41 CONECT C42 4 N4 1H42 2H42 3H42 CONECT C41 4 N4 O12 1H41 2H41 CONECT O12 2 C41 1HO2 CONECT O11 2 C32 C43 CONECT C43 3 O11 O13 C44 CONECT O13 1 C43 CONECT C44 4 C43 1H44 2H44 3H44 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 1 C40 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 1 C45 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 3H46 1 C46 CONECT HO3 1 O3 CONECT 1HO2 1 O12 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* 1H2* 2H2* 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* 1H5* 2H5* CONECT O5* 2 C5* *HO5 CONECT P 4 O3* O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT *HO5 1 O5* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOP 1 O2P CONECT 3HOP 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 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* O2* 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* 1H5* 2H5* CONECT O5* 2 C5* PA CONECT PA 4 O5* O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O1' CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O1' 2 PB C1' CONECT C1' 4 O1' C2' O5' H1' CONECT C2' 4 C1' C3' N2' H2' CONECT N2' 3 C2' C7' HN2 CONECT C7' 3 N2' O7' C8' CONECT O7' 1 C7' CONECT C8' 4 C7' 1H8' 2H8' 3H8' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' C18 CONECT C4' 4 C3' C5' O4' H4' CONECT O4' 2 C4' HO4 CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' 1H6' 2H6' CONECT O6' 2 C6' HO6 CONECT C18 4 O3' C19 C20 H18 CONECT C19 3 C18 N4 O18 CONECT O18 1 C19 CONECT C20 4 C18 1H20 2H20 3H20 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 1H23 2H23 3H23 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 *HO3 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HN2 1 N2' CONECT 1H8' 1 C8' CONECT 2H8' 1 C8' CONECT 3H8' 1 C8' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO4 1 O4' CONECT H5' 1 C5' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT HO6 1 O6' CONECT H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT HN4 1 N4 CONECT H21 1 C21 CONECT HO2 1 O20 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 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* 1H5* 2H5* 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 H6 1 C6 CONECT H1* 1 C1* CONECT H3 1 N3 CONECT H5 1 C5 CONECT H5* 1 O5* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H2* 1 C2* CONECT H1P 1 O1P CONECT H3P 1 O3P END HET UMF 33 HETSYN UMF 1-(2-DEOXY-2-FLUORO-3-O-PHOSPHONO-BETA-L- HETSYN 2 UMF RIBOFURANOSYL)PYRIMIDINE-2,4(1H,3H)-DIONE HETNAM UMF 2'-FLUORO-2'-DEOXYURIDINE 3'-MONOPHOSPHATE FORMUL UMF C9 H12 N2 O8 F1 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 1H10 2H10 3H10 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 1H16 2H16 CONECT O5 2 C16 HO5 CONECT C17 3 N1 O6 C18 CONECT O6 1 C17 CONECT C18 4 C17 1H18 2H18 3H18 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 1H24 2H24 CONECT O11 2 C24 HOB CONECT C25 3 N2 O12 C26 CONECT O12 1 C25 CONECT C26 4 C25 1H26 2H26 3H26 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 1H32 2H32 CONECT O16 2 C32 HOG CONECT O17 2 C29 HOH CONECT C33 3 N3 O18 C34 CONECT O18 1 C33 CONECT C34 4 C33 1H34 2H34 3H34 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 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 1H16 1 C16 CONECT 2H16 1 C16 CONECT HO5 1 O5 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 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 1H24 1 C24 CONECT 2H24 1 C24 CONECT HOB 1 O11 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 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 1H32 1 C32 CONECT 2H32 1 C32 CONECT HOG 1 O16 CONECT HOH 1 O17 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 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* 1H2* 2H2* 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* 1H5* 2H5* CONECT O5* 2 C5* P CONECT P 4 O5* O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P 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 1H2 CONECT C4 4 C5 O4 C3 1H4 CONECT C5 4 C4 C6 O5 1H5 CONECT C6 4 C5 O6 1H6 2H6 CONECT O2 2 C2 1HO2 CONECT O4 2 C4 1HO4 CONECT C1 4 C2 O1 O5 1H1 CONECT C3 4 C2 C4 O3 1H3 CONECT O1 2 C1 C4' CONECT O3 2 C3 1HO3 CONECT O5 2 C5 C1 CONECT O6 2 C6 1HO6 CONECT C1' 4 C2' O1' O5' 1H1' CONECT C2' 4 C1' C3' O2' 1H2' CONECT C3' 4 C2' C4' O3' 1H3' CONECT C4' 4 O1 C3' C5' 1H4' CONECT C5' 4 C4' C6' O5' 1H5' CONECT C6' 4 C5' O6' 1H6' 2H6' 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 1HA 2HA CONECT CB 4 CA CC 1HB 2HB CONECT CC 4 CB CD 1HC 2HC CONECT CD 4 CC CF 1HD 2HD CONECT CF 4 CD CG 1HF 2HF CONECT CG 4 CF CH 1HG 2HG CONECT CH 4 CG CI 1HH 2HH CONECT CI 4 CH CJ 1HI 2HI CONECT CJ 4 CI CK 1HJ 2HJ CONECT CK 4 CJ CL 1HK 2HK CONECT CL 4 CK 1HL 2HL 3HL CONECT 1HO6 1 O6 CONECT 1HO4 1 O4 CONECT 1HO3 1 O3 CONECT 1HO2 1 O2 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 1H1 1 C1 CONECT 1H2 1 C2 CONECT 1H3 1 C3 CONECT 1H4 1 C4 CONECT 'HO6 1 O6' CONECT 'HO3 1 O3' CONECT 'HO2 1 O2' CONECT 1H3' 1 C3' CONECT 1H4' 1 C4' CONECT 1H5' 1 C5' CONECT 1H1' 1 C1' CONECT 1H2' 1 C2' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HC 1 CC CONECT 2HC 1 CC CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HF 1 CF CONECT 2HF 1 CF CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HH 1 CH CONECT 2HH 1 CH CONECT 1HI 1 CI CONECT 2HI 1 CI CONECT 1HJ 1 CJ CONECT 2HJ 1 CJ CONECT 1HK 1 CK CONECT 2HK 1 CK CONECT 1HL 1 CL CONECT 2HL 1 CL CONECT 3HL 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 O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5' 2 P C5' CONECT C5' 4 O5' H5' C4' 2H5' CONECT C4' 4 C5' H4' O4' C3' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' H3' O3' CONECT O3' 2 C3' H3T CONECT C2' 4 C3' C1' H2' SE2' CONECT SE2' 2 C2' CA' CONECT C1' 4 O4' C2' H1' N1 CONECT CA' 4SE2' HA' 2HA' 3HA' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 H3 C4 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 H5 C6 CONECT C6 3 N1 C5 H6 CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2' 1 C2' CONECT HA' 1 CA' CONECT H3' 1 C3' CONECT 2HOP 1 O2P CONECT 2H5' 1 C5' CONECT H3T 1 O3' CONECT 2HA' 1 CA' CONECT 3HA' 1 CA' CONECT 3HOP 1 O3P 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 O2' O1' C1 CONECT O1' 1 C1' CONECT O2' 2 C1' H2' CONECT O58 1 C3 CONECT C1 4 C1' 1H1C 2H1C C6 CONECT C3 3 O58 C4 O5' CONECT C4 4 C3 C5 H4 N4 CONECT C5 4 C4 C6 1H5C 2H5C CONECT C6 4 C1 C5 1H6C 2H6C CONECT N4 3 C4 1H4N 2H4N CONECT O5' 2 C3 H5' CONECT 1H4N 1 N4 CONECT 2H4N 1 N4 CONECT H4 1 C4 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT H2' 1 O2' 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 1HN 2HN CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG 1HBC 2HBC CONECT CG 4 CB OD1 1HGC OD2 CONECT OD1 2 CG HD1 CONECT OD2 2 CG HDT CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HBC 1 CB CONECT 2HBC 1 CB CONECT 1HGC 1 CG CONECT HD1 1 OD1 CONECT HXT 1 OXT CONECT HDT 1 OD2 END HET UN2 18 HETNAM UN2 2-AMINO-4,4-DIHYDROXYBUTANOIC ACID FORMUL UN2 C4 H9 N1 O4 RESIDUE UN3 28 CONECT O3 2 HO3 S1 CONECT S1 4 O3 O1 O2 N3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N3 3 S1 HN3 C5 CONECT C5 3 N3 C6 N2 CONECT N2 3 C5 N1 C4 CONECT C4 4 N2 1H4 2H4 3H4 CONECT N1 2 N2 C3 CONECT C6 3 C5 H6 C3 CONECT C3 3 N1 C6 C2 CONECT C2 3 C3 C1 C7 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 H6 1 C6 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT H1 1 C1 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 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 1H3* 2H3* CONECT C2* 4 C4* C3* 1H2* 2H2* CONECT N9 3 C4 C8 H9 CONECT N3 2 C2 C4 CONECT N2 3 C2 1H2N 2H2N CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 O6 CONECT O6 2 C6 C60 CONECT C60 4 C4* O6 1H60 2H60 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 1H2N 1 N2 CONECT 2H2N 1 N2 CONECT H9 1 N9 CONECT H4* 1 C4* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT 1H60 1 C60 CONECT 2H60 1 C60 CONECT H15 1 N15 CONECT 1H3* 1 C3* CONECT 2H3* 1 C3* CONECT H8 1 C8 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 1H20 2H20 3H20 CONECT C8 4 C9 C7 N2 H8 CONECT N2 3 C8 C11 C10 CONECT C11 4 N2 C6 1H11 2H11 CONECT C6 3 C11 C3 C2 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 1H7 2H7 CONECT C1 3 C4 C3 H1 CONECT C10 3 N2 O4 C12 CONECT O4 1 C10 CONECT C12 4 C10 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 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 N3 C17 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 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT HN4 1 N4 CONECT H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H15 1 C15 CONECT HN3 1 N3 CONECT HO5 1 O5 CONECT H17 1 C17 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H1 1 C1 END HET UN5 58 HETNAM UN5 {3(S)-METHYLCARBAMOYL-2-[3-(3-SULFOAMINO-PHENYL)- HETNAM 2 UN5 PROPIONYL]-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-7-YL}- HETNAM 3 UN5 SULFAMIC ACID FORMUL UN5 C20 H24 N4 O8 S2 RESIDUE UN6 47 CONECT O7 2 S1 HO7 CONECT S1 4 O7 N1 O5 O6 CONECT O5 1 S1 CONECT O6 1 S1 CONECT N1 3 S1 C5 HN1 CONECT C5 3 N1 C2 C4 CONECT C4 3 C5 C1 H4 CONECT C1 3 C4 C3 H1 CONECT C2 3 C5 C6 H2 CONECT C6 3 C2 C7 C3 CONECT C3 3 C1 C6 H3 CONECT C7 4 C6 N2 1H7 2H7 CONECT N2 3 C7 C8 HN2 CONECT C8 3 N2 C9 O1 CONECT O1 1 C8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 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 HO4 1 O4 CONECT HN3 1 N3 CONECT H14 1 C14 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT HN2 1 N2 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT HO7 1 O7 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H12 1 C12 END HET UN6 47 HETNAM UN6 (3-{[3-(3-SULFOAMINO-PHENYL)-PROPIONYLAMINO]-METHYL}- HETNAM 2 UN6 PHENYL)-SULFAMIC ACID FORMUL UN6 C16 H19 N3 O7 S2 RESIDUE UN7 55 CONECT O53 2 S33 H53 CONECT S33 4 O53 N9 O51 O52 CONECT O51 1 S33 CONECT O52 1 S33 CONECT N9 3 S33 C5 HN9 CONECT C5 3 N9 C2 C4 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 1H7 2H7 CONECT C1 3 C4 C3 H1 CONECT C19 4 C6 N15 1H19 2H19 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 1H28 2H28 3H28 CONECT O26 1 C16 CONECT C20 3 N15 O21 C22 CONECT O21 1 C20 CONECT C22 4 C20 C25 1H22 2H22 CONECT C25 4 C22 C35 1H25 2H25 CONECT C35 3 C25 C39 C40 CONECT C39 3 C35 C42 H39 CONECT C42 3 C39 C38 C46 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 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT H27 1 N27 CONECT H13 1 C13 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H39 1 C39 CONECT H38 1 C38 CONECT H41 1 C41 CONECT H40 1 C40 CONECT H49 1 O49 CONECT H2 1 C2 CONECT HN9 1 N9 CONECT H53 1 O53 CONECT H4 1 C4 CONECT H1 1 C1 END HET UN7 55 HETNAM UN7 3-[3-(3(S)-METHYLCARBAMOYL-7-SULFOAMINO-3,4,-DIHYDRO- HETNAM 2 UN7 1H-ISOQUINOLIN-2-YL)-3-OXO-PROPYL]-BENZOIC ACID FORMUL UN7 C21 H23 N3 O7 S1 RESIDUE UN9 28 CONECT O18 1 C16 CONECT C16 3 O18 O17 C15 CONECT O17 2 C16 HO17 CONECT C15 4 C16 N14 1H15 2H15 CONECT N14 3 C15 C12 HN14 CONECT C12 3 N14 C9 O13 CONECT O13 1 C12 CONECT C9 3 C12 C10 N8 CONECT N8 2 C9 C7 CONECT C7 3 N8 C2 CL1 CONECT CL1 1 C7 CONECT C2 3 C7 C1 C3 CONECT C10 3 C9 C3 O19 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 1H15 1 C15 CONECT 2H15 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 N2 O4 CL1 RESIDUE UNA 34 CONECT C11 4 C10 3H11 2H11 1H11 CONECT C10 4 C11 C9 2H10 1H10 CONECT C9 4 C10 C8 2H9 1H9 CONECT C8 4 C9 C7 2H8 1H8 CONECT C7 4 C8 C6 2H7 1H7 CONECT C6 4 C7 C5 2H6 1H6 CONECT C5 4 C6 C4 2H5 1H5 CONECT C4 4 C5 C3 2H4 1H4 CONECT C3 4 C4 C2 2H3 1H3 CONECT C2 4 C3 C1 2H2 1H2 CONECT C1 3 C2 O1 H1 CONECT O1 1 C1 CONECT 3H11 1 C11 CONECT 2H11 1 C11 CONECT 1H11 1 C11 CONECT 2H10 1 C10 CONECT 1H10 1 C10 CONECT 2H9 1 C9 CONECT 1H9 1 C9 CONECT 2H8 1 C8 CONECT 1H8 1 C8 CONECT 2H7 1 C7 CONECT 1H7 1 C7 CONECT 2H6 1 C6 CONECT 1H6 1 C6 CONECT 2H5 1 C5 CONECT 1H5 1 C5 CONECT 2H4 1 C4 CONECT 1H4 1 C4 CONECT 2H3 1 C3 CONECT 1H3 1 C3 CONECT 2H2 1 C2 CONECT 1H2 1 C2 CONECT H1 1 C1 END HET UNA 34 HETNAM UNA UNDECANAL FORMUL UNA C11 H22 O1 RESIDUE UNB 62 CONECT C1 3 C4 C2 C3 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 C17 C16 CONECT C16 3 C15 O19 C18 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 1H22 2H22 CONECT C23 4 C21 1H23 2H23 3H23 CONECT C24 3 C22 O26 N25 CONECT N25 3 C24 C27 H25 CONECT O26 1 C24 CONECT C27 4 N25 C28 1H27 2H27 CONECT C28 3 C27 C30 C29 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 1H35 2H35 CONECT N36 2 C34 H36 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT H20 1 C20 CONECT H17 1 C17 CONECT H10 1 N10 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H9 1 C9 CONECT H4 1 C4 CONECT H19 1 O19 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H25 1 N25 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H29 1 C29 CONECT 1H35 1 N35 CONECT 2H35 1 N35 CONECT H36 1 N36 END HET UNB 62 HETNAM UNB N-(4-CARBAMIMIDOYL-BENZYL)-2-[2-HYDROXY-6-METHYL-3- HETNAM 2 UNB (NAPHTHALENE-1-SULFONYLAMINO)-PHENYL]-ACETAMIDE FORMUL UNB C27 H26 N4 O4 S1 RESIDUE UNC 16 CONECT OD2 1 N4 CONECT N4 3 OD2 C4 OD1 CONECT OD1 1 N4 CONECT C4 3 N4 C5 N3 CONECT N3 3 C4 HN3 C2 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C5 3 C4 N5 C6 CONECT N5 3 C5 1HN5 2HN5 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT N1 3 C2 C6 HN1 CONECT 1HN5 1 N5 CONECT 2HN5 1 N5 CONECT HN3 1 N3 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 1H1 2H1 3H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 END HET UND 35 HETSYN UND LIPID FRAGMENT HETNAM UND UNDECANE FORMUL UND C11 H24 RESIDUE UNH 103 CONECT C1 3 N8 O2 O3 CONECT O2 1 C1 CONECT O3 2 C1 C4 CONECT C4 4 O3 C5 1H4 2H4 CONECT C5 4 C4 C6 C7 H5 CONECT C6 4 C5 1H6 2H6 3H6 CONECT C7 4 C5 1H7 2H7 3H7 CONECT N8 3 C1 C9 HN8 CONECT C9 4 N8 C16 C10 H9 CONECT C10 4 C9 C11 C15 H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C10 C14 1H15 2H15 CONECT C16 3 C9 N18 O17 CONECT O17 1 C16 CONECT N18 3 C16 C19 H18 CONECT C19 4 N18 C24 C20 H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 C23 H21 CONECT C22 4 C21 1H22 2H22 3H22 CONECT C23 4 C21 1H23 2H23 3H23 CONECT C24 3 C19 N26 O25 CONECT O25 1 C24 CONECT N26 3 C24 C27 H26 CONECT C27 4 N26 C28 C32 H27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 4 C29 1H30 2H30 3H30 CONECT O31 1 C32 CONECT C32 3 C27 O31 C38 CONECT O33 1 C38 CONECT N34 3 C38 C35 H34 CONECT C35 4 N34 C36 1H35 2H35 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 C47 C41 H40 CONECT C41 3 C40 C46 C42 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 N49 O48 CONECT O48 1 C47 CONECT N49 3 C47 1H49 2H49 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H27 1 C27 CONECT H26 1 N26 CONECT H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT H18 1 N18 CONECT H9 1 C9 CONECT HN8 1 N8 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H34 1 N34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT H39 1 N39 CONECT H40 1 C40 CONECT 1H49 1 N49 CONECT 2H49 1 N49 CONECT H46 1 C46 CONECT H45 1 C45 CONECT H44 1 C44 CONECT H43 1 C43 CONECT H42 1 C42 END HET UNH 103 HETNAM UNH ({1-[1-CARBAMOYL-PHENYL-METHYL)-CARBAMOYL]-METHYL}- HETNAM 2 UNH AMINOOXALYL)-BUTYLCARBAMOYL)-3-METHYL-BUTYLCARBAMOYL)- HETNAM 3 UNH CYCLOHEXYL-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 1HG3 2HG3 CONECT CG4 4 CG2 CG3 1HG4 2HG4 CONECT CD1 4 CA4 CD2 1HD1 2HD1 CONECT CD2 4 CD1 CD3 1HD2 2HD2 CONECT CD3 4 CD2 CD4 1HD3 2HD3 CONECT CD4 4 CD3 CD5 1HD4 2HD4 CONECT CD5 4 CD4 CD6 1HD5 2HD5 CONECT CD6 4 CA5 CD5 1HD6 2HD6 CONECT N 3 CB5 S HN CONECT S 4 N CZ1 O1 O2 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 1HG3 1 CG3 CONECT 2HG3 1 CG3 CONECT 1HG4 1 CG4 CONECT 2HG4 1 CG4 CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 1HD3 1 CD3 CONECT 2HD3 1 CD3 CONECT 1HD4 1 CD4 CONECT 2HD4 1 CD4 CONECT 1HD5 1 CD5 CONECT 2HD5 1 CD5 CONECT 1HD6 1 CD6 CONECT 2HD6 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- HETNAM 2 UNI HYDROXY-2-OXO-CYCLOOCTA[B]PYRAN-3-YL)METHYL)PHENYL HETNAM 3 UNI BENZENSULFONAMIDE FORMUL UNI C28 H28 N2 O5 S1 RESIDUE UNK 16 CONECT N 3 CA HN 2HN CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB 1HG 2HG 3HG CONECT OXT 2 C HXT CONECT HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 3HG 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 1H31 2H31 3H31 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H7 1 C7 CONECT HN 1 N11 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 END HET UNN 47 HETNAM UNN (6,7-DIFLUORO-QUINAZOLIN-4-YL)-(1-METHYL-2,2-DIPHENYL- HETNAM 2 UNN ETHYL)-AMINE FORMUL UNN C23 H19 N3 F2 RESIDUE UNX 1 CONECT UNK 0 END HET UNX 1 HETNAM UNX UNKNOWN ATOM OR ION FORMUL UNX X1 RESIDUE UP5 83 CONECT AN9 3AC1* AC8 AC4 CONECT AC8 3AN9 AN7 AH8 CONECT AN7 2AC8 AC5 CONECT AC5 3AN7 AC6 AC4 CONECT AC6 3AC5 AN6 AN1 CONECT AN6 3AC6 AH61 AH62 CONECT AN1 2AC6 AC2 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN9 AC5 AN3 CONECT AO5* 2AC5* PA CONECT AC5* 4AO5* AC4* AH51 AH52 CONECT AC4* 4AC5* AO4* AC3* AH4* CONECT AO4* 2AC4* AC1* CONECT AC3* 4AC4* AO3* AC2* AH3* CONECT AO3* 2AC3* AHO3 CONECT AC2* 4AC3* AO2* AC1* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC1* 4AN9 AO4* AC2* AH1* CONECT PA 4AO5* O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG 2HOG CONECT O3G 2 PG PD CONECT PD 4 O3G O1D O2D O3D CONECT O1D 1 PD CONECT O2D 2 PD 2HOD CONECT O3D 2 PD PE CONECT PE 4 O3D O1E O2E UO5* CONECT O1E 1 PE CONECT O2E 2 PE 2HOE CONECT UO5* 2 PE UC5* CONECT UC5* 4UO5* UC4* UH51 UH52 CONECT UC4* 4UC5* UO4* UC3* UH4* CONECT UO4* 2UC4* UC1* CONECT UC3* 4UC4* UO3* UC2* UH3* CONECT UO3* 2UC3* *HO3 CONECT UC2* 4UC3* UO2* UC1* UH2* CONECT UO2* 2UC2* *HO2 CONECT UC1* 4UO4* UC2* UN1 UH1* CONECT UN1 3UC1* UC2 UC6 CONECT UC2 3UN1 UN3 UO2' CONECT UO2' 1UC2 CONECT UN3 3UC2 UC4 UH3 CONECT UC4 3UN3 UC5 UO4 CONECT UO4 1UC4 CONECT UC5 3UC4 UC6 UH5 CONECT UC6 3UN1 UC5 UH6 CONECT AH8 1AC8 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH2 1AC2 CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT AH4* 1AC4* CONECT AH3* 1AC3* CONECT AH2* 1AC2* CONECT AH1* 1AC1* CONECT AHO2 1AO2* CONECT AHO3 1AO3* CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 2HOG 1 O2G CONECT 2HOD 1 O2D CONECT 2HOE 1 O2E CONECT UH51 1UC5* CONECT UH52 1UC5* CONECT UH4* 1UC4* CONECT UH3* 1UC3* CONECT UH2* 1UC2* CONECT *HO2 1UO2* CONECT *HO3 1UO3* CONECT UH1* 1UC1* CONECT UH3 1UN3 CONECT UH5 1UC5 CONECT UH6 1UC6 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* 1H5* 2H5* CONECT O5* 2 C5* P CONECT P 4 O5* O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT HN3 1 N3 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOP 1 O2P CONECT 3HOP 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 3C1*U C6U C2U 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 C5*U 4O5*U C4*U 1H5U 2H5U CONECT O5*U 2C5*U 5HOU CONECT C4*U 4C5*U O4*U C3*U *H4U CONECT O4*U 2C4*U C1*U CONECT C3*U 4C4*U O3*U C2*U *H3U CONECT O3*U 2C3*U 3HOU CONECT C2*U 4C3*U C1*U O2*U *H2U CONECT O2*U 2C2*U P CONECT C1*U 4 N1U O4*U C2*U *H1U CONECT P 4O2*U O1P O2P O5*A CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5*A 2 P C5*A CONECT C5*A 4O5*A C4*A 1H5A 2H5A CONECT C4*A 4C5*A O4*A C3*A *H4A CONECT O4*A 2C4*A C1*A CONECT C3*A 4C4*A C2*A O3*A *H3A CONECT O3*A 2C3*A 3HOA CONECT C2*A 4C3*A C1*A O2*A *H2A CONECT O2*A 2C2*A 2HOA CONECT C1*A 4O4*A C2*A N9A *H1A CONECT N9A 3C1*A C4A C8A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C6A 3 N1A N6A C5A CONECT N6A 3 C6A 1H6A 2H6A 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 1H5U 1C5*U CONECT 2H5U 1C5*U CONECT 5HOU 1O5*U CONECT *H4U 1C4*U CONECT *H3U 1C3*U CONECT 3HOU 1O3*U CONECT *H2U 1C2*U CONECT *H1U 1C1*U CONECT 2HOP 1 O2P CONECT 1H5A 1C5*A CONECT 2H5A 1C5*A CONECT *H4A 1C4*A CONECT *H3A 1C3*A CONECT 3HOA 1O3*A CONECT *H2A 1C2*A CONECT 2HOA 1O2*A CONECT *H1A 1C1*A CONECT H8A 1 C8A CONECT 1H6A 1 N6A CONECT 2H6A 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 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* O2* 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* 1H5* 2H5* CONECT O5* 2 C5* PA CONECT PA 4 O5* O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB 2HOB 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' 1H6' 2H6' 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 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 *HO3 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 'HO3 1 O3' CONECT 'HO4 1 O4' CONECT 'HO6 1 O6' END HET UPF 59 HETSYN UPF URIDINE-5'-MONOPHOSPHATE 2-DEOXY-2-FLUORO- HETSYN 2 UPF GALACTOPYRANOSYL-MONOPHOSPHATE ESTER HETNAM UPF URIDINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUOROGALACTOSE FORMUL UPF C15 H23 N2 O16 F1 P2 RESIDUE UPG 60 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* O2* 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* 1H5* 2H5* CONECT O5* 2 C5* PA CONECT PA 4 O5* O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB 2HOB 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' 1H6' 2H6' 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 H1* 1 C1* CONECT H2* 1 C2* CONECT *HO2 1 O2* CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT 1H6' 1 C6' CONECT 2H6' 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 HETSYN 2 UPG ESTER HETNAM UPG URIDINE-5'-DIPHOSPHATE-GLUCOSE FORMUL UPG C15 H24 N2 O17 P2 RESIDUE UPL 105 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 5 C11 C13 1H12 2H12 C26 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 1H19 2H19 C20 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 1H25 2H25 3H25 CONECT C26 4 C12 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 4 C29 C31 1H30 2H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C33 1H34 2H34 3H34 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 END HET UPL 105 HETSYN UPL UNKNOWN PHOSPHOLIPID FRAGMENT HETNAM UPL UNKNOWN BRANCHED FRAGMENT OF PHOSPHOLIPID FORMUL UPL C34 H71 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 2HOA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O1D CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT C1* 4 N1 C2* O4* H1* CONECT C2* 4 C1* O2* C3* H2* CONECT O2* 2 C2* 2HO* CONECT C3* 4 C2* O3* C4* H3* CONECT O3* 2 C3* 3HO* CONECT C4* 4 C3* O4* C5* H4* CONECT O4* 2 C1* C4* CONECT C5* 4 C4* O5* 1H5* 2H5* 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 1H20 2H20 3H20 CONECT C1D 4 O1D C2D O5D H1D CONECT O1D 2 PB C1D CONECT C2D 4 C1D N2D C3D H2D CONECT N2D 3 C2D C7D 2HND CONECT C7D 3 N2D O7D C8D CONECT O7D 1 C7D CONECT C8D 4 C7D OXT 1H8D 2H8D CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C18 C3D CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C4D 4HOD CONECT C5D 4 C4D O5D C6D H5D CONECT O5D 2 C1D C5D CONECT C6D 4 C5D O6D 1H6D 2H6D CONECT O6D 2 C6D 6HOD CONECT O1 2 C19 HO1 CONECT OXT 2 C8D HXT CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H3* 1 C3* CONECT 3HO* 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT 2HND 1 N2D CONECT 1H8D 1 C8D CONECT 2H8D 1 C8D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT 4HOD 1 O4D CONECT H5D 1 C5D CONECT 1H6D 1 C6D CONECT 2H6D 1 C6D CONECT 6HOD 1 O6D CONECT HO1 1 O1 CONECT HXT 1 OXT END HET UPM 76 HETNAM UPM URIDINE-5'-DIPHOSPHATE-N-1-HYDROOXY-ETHANOYL MURAMAIC HETNAM 2 UPM ACID FORMUL UPM C20 H31 N3 O20 P2 RESIDUE UPP 49 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* O2* 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* 1H5* 2H5* CONECT O5* 2 C5* PA CONECT PA 4 O5* O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB 2HOB 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 C1* CONECT H2* 1 C2* CONECT *HO2 1 O2* CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOA 1 O2A CONECT 2HOB 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 PA 5 O5* O1A O2A O3A N3A CONECT O1A 2 PA H1A CONECT O2A 2 PA H2A CONECT O3A 2 PA H3A CONECT N3A 3 PA H2 PB 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* 1H5* 2H5* CONECT O5* 2 PA C5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* O3* H1 C2* CONECT O3* 2 C3* H3* CONECT C2* 4 C3* 1H2* 2H2* C1* CONECT C1* 4 O4* C2* H1* N1 CONECT N1 3 C1* C6 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT H3* 1 O3* CONECT H1 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* 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 H6 1 C6 CONECT H5 1 C5 CONECT HN3 1 N3 END HET UPR 47 HETNAM UPR 2'-DEOXYURIDINE-5'-ALPHA,BETA-AMINOPHOSPHORANE- HETNAM 2 UPR TRIPHOSPHATE FORMUL UPR C9 H18 N3 O14 P3 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 1HM5 2HM5 3HM5 CONECT CM3 4 O3 1HM3 2HM3 3HM3 CONECT CM2 4 O2 1HM2 2HM2 3HM2 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C11 C10 CONECT C10 4 C9 1H10 2H10 3H10 CONECT C11 4 C9 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C16 C15 CONECT C15 4 C14 1H15 2H15 3H15 CONECT C16 4 C14 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C21 C20 CONECT C20 4 C19 1H20 2H20 3H20 CONECT C21 4 C19 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C26 C25 CONECT C25 4 C24 1H25 2H25 3H25 CONECT C26 4 C24 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C31 C30 CONECT C30 4 C29 1H30 2H30 3H30 CONECT C31 4 C29 C32 1H31 2H31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C36 C35 CONECT C35 4 C34 1H35 2H35 3H35 CONECT C36 4 C34 C37 1H36 2H36 CONECT C37 4 C36 C38 1H37 2H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C41 C40 CONECT C40 4 C39 1H40 2H40 3H40 CONECT C41 4 C39 C42 1H41 2H41 CONECT C42 4 C41 C43 1H42 2H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 C46 CONECT C45 4 C44 1H45 2H45 3H45 CONECT C46 4 C44 C47 1H46 2H46 CONECT C47 4 C46 C48 1H47 2H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C50 C51 CONECT C50 4 C49 1H50 2H50 3H50 CONECT C51 4 C49 C52 1H51 2H51 CONECT C52 4 C51 C53 1H52 2H52 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 C56 CONECT C55 4 C54 1H55 2H55 3H55 CONECT C56 4 C54 1H56 2H56 3H56 CONECT O2 2 C2 CM2 CONECT O3 2 C3 CM3 CONECT O4 1 C4 CONECT O1 1 C1 CONECT 1HM5 1 CM5 CONECT 2HM5 1 CM5 CONECT 3HM5 1 CM5 CONECT 1HM3 1 CM3 CONECT 2HM3 1 CM3 CONECT 3HM3 1 CM3 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H28 1 C28 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H33 1 C33 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT H38 1 C38 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT H43 1 C43 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 1 C45 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT H48 1 C48 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT 3H50 1 C50 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT H53 1 C53 CONECT 1H55 1 C55 CONECT 2H55 1 C55 CONECT 3H55 1 C55 CONECT 1H56 1 C56 CONECT 2H56 1 C56 CONECT 3H56 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 1HM2 2HM2 3HM2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 CM3 CONECT CM3 4 O3 1HM3 2HM3 3HM3 CONECT C4 3 C3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 CM5 C6 CONECT CM5 4 C5 1HM5 2HM5 3HM5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 4 C9 1H10 2H10 3H10 CONECT C11 4 C9 1H11 2H11 3H11 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT 1HM3 1 CM3 CONECT 2HM3 1 CM3 CONECT 3HM3 1 CM3 CONECT 1HM5 1 CM5 CONECT 2HM5 1 CM5 CONECT 3HM5 1 CM5 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 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 1H2M 2H2M 3H2M CONECT CM3 4 O3 1H3M 2H3M 3H3M CONECT CM5 4 C5 1H5M 2H5M 3H5M CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C11 C10 CONECT C10 4 C9 1H10 2H10 3H10 CONECT C11 4 C9 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C16 C15 CONECT C15 4 C14 1H15 2H15 3H15 CONECT C16 4 C14 1H16 2H16 3H16 CONECT O1 1 C1 CONECT O2 2 C2 CM2 CONECT O3 2 C3 CM3 CONECT O4 1 C4 CONECT 1H2M 1 CM2 CONECT 2H2M 1 CM2 CONECT 3H2M 1 CM2 CONECT 1H3M 1 CM3 CONECT 2H3M 1 CM3 CONECT 3H3M 1 CM3 CONECT 1H5M 1 CM5 CONECT 2H5M 1 CM5 CONECT 3H5M 1 CM5 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 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 1H1M 2H1M 3H1M CONECT C3M 4 O3 1H3M 2H3M 3H3M CONECT C4M 4 O4 1H4M 2H4M 3H4M CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 4 C9 1H10 2H10 3H10 CONECT C11 4 C9 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 4 C14 1H15 2H15 3H15 CONECT C16 4 C14 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C21 CONECT C20 4 C19 1H20 2H20 3H20 CONECT C21 4 C19 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C26 CONECT C25 4 C24 1H25 2H25 3H25 CONECT C26 4 C24 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 4 C29 1H30 2H30 3H30 CONECT C31 4 C29 1H31 2H31 3H31 CONECT O2 1 C2 CONECT O3 2 C3 C3M CONECT O4 2 C4 C4M CONECT O5 1 C5 CONECT 1H1M 1 C1M CONECT 2H1M 1 C1M CONECT 3H1M 1 C1M CONECT 1H3M 1 C3M CONECT 2H3M 1 C3M CONECT 3H3M 1 C3M CONECT 1H4M 1 C4M CONECT 2H4M 1 C4M CONECT 3H4M 1 C4M CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H28 1 C28 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 END HET UQ5 88 HETNAM UQ5 2,3-DIMETHOXY-5-METHYL-6-(3,11,15,19-TETRAMETHYL- HETNAM 2 UQ5 EICOSA-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 1H1M 2H1M 3H1M 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 1H3M 2H3M 3H3M CONECT O4 2 C4 C4M CONECT C4M 4 O4 1H4M 2H4M 3H4M CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 4 C9 1H10 2H10 3H10 CONECT C11 4 C9 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 4 C14 1H15 2H15 3H15 CONECT C16 4 C14 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C21 CONECT C20 4 C19 1H20 2H20 3H20 CONECT C21 4 C19 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C26 CONECT C25 4 C24 1H25 2H25 3H25 CONECT C26 4 C24 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 4 C29 1H30 2H30 3H30 CONECT C31 4 C29 C32 1H31 2H31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 C36 CONECT C35 4 C34 1H35 2H35 3H35 CONECT C36 4 C34 1H36 2H36 3H36 CONECT 1H1M 1 C1M CONECT 2H1M 1 C1M CONECT 3H1M 1 C1M CONECT HO2 1 O2 CONECT 1H3M 1 C3M CONECT 2H3M 1 C3M CONECT 3H3M 1 C3M CONECT 1H4M 1 C4M CONECT 2H4M 1 C4M CONECT 3H4M 1 C4M CONECT HO5 1 O5 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H28 1 C28 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H33 1 C33 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 END HET UQ6 103 HETNAM UQ6 5-(3,7,11,15,19,23-HEXAMETHYL-TETRACOSA-2,6,10,14,18, HETNAM 2 UQ6 22-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 1HM2 2HM2 3HM2 CONECT CM3 4 O3 1HM3 2HM3 3HM3 CONECT CM5 4 C5 1HM5 2HM5 3HM5 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 4 C9 1H10 2H10 3H10 CONECT C11 4 C9 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 4 C14 1H15 2H15 3H15 CONECT C16 4 C14 C17 1H16 2H16 CONECT O1 1 C1 CONECT O2 2 C2 CM2 CONECT O3 2 C3 CM3 CONECT O4 1 C4 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C21 CONECT C20 4 C19 1H20 2H20 3H20 CONECT C21 4 C19 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C26 CONECT C25 4 C24 1H25 2H25 3H25 CONECT C26 4 C24 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 4 C29 1H30 2H30 3H30 CONECT C31 4 C29 C32 1H31 2H31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 C36 CONECT C35 4 C34 1H35 2H35 3H35 CONECT C36 4 C34 C37 1H36 2H36 CONECT C37 4 C36 C38 1H37 2H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 C41 CONECT C40 4 C39 1H40 2H40 3H40 CONECT C41 4 C39 1H41 2H41 3H41 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT 1HM3 1 CM3 CONECT 2HM3 1 CM3 CONECT 3HM3 1 CM3 CONECT 1HM5 1 CM5 CONECT 2HM5 1 CM5 CONECT 3HM5 1 CM5 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H28 1 C28 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H33 1 C33 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT H38 1 C38 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 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 N8 O14 N15 CONECT C16 4 N15 H16 C17 C22 CONECT C17 4 C16 1H17 2H17 C18 CONECT C18 4 C17 1H18 2H18 C19 CONECT C19 3 C18 O20 O21 CONECT C2 3 C1 C3 H2 CONECT C22 3 C16 O23 N24 CONECT C25 4 N24 1H25 2H25 3H25 CONECT C26 4 N24 C27 1H26 2H26 CONECT C27 4 C26 1H27 2H27 C28 CONECT C28 4 C27 1H28 2H28 C29 CONECT C29 4 C28 C34 C30 H29 CONECT C3 3 C2 C4 H3 CONECT C30 4 C29 C31 1H30 2H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C29 C33 1H34 2H34 CONECT C4 3 C3 C7 C5 CONECT C5 3 C4 H5 C6 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 N8 1H7 2H7 CONECT C9 4 C10 1H9 2H9 N8 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 2HOP CONECT O3P 23HOP P CONECT O4P 2 C1 P CONECT P 4 O1P O2P O3P O4P CONECT H16 1 C16 CONECT H2 1 C2 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H29 1 C29 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN5 1 N15 CONECT HO1 1 O11 CONECT HO2 1 O21 CONECT 1H17 1 C17 CONECT 1H18 1 C18 CONECT 1H25 1 C25 CONECT 1H27 1 C27 CONECT 1H28 1 C28 CONECT 1H30 1 C30 CONECT 1H31 1 C31 CONECT 1H32 1 C32 CONECT 1H33 1 C33 CONECT 1H34 1 C34 CONECT 1H7 1 C7 CONECT 1H9 1 C9 CONECT 2H17 1 C17 CONECT 2H18 1 C18 CONECT 2H25 1 C25 CONECT 2H27 1 C27 CONECT 2H28 1 C28 CONECT 2H30 1 C30 CONECT 2H31 1 C31 CONECT 2H32 1 C32 CONECT 2H33 1 C33 CONECT 2H34 1 C34 CONECT 2H7 1 C7 CONECT 2H9 1 C9 CONECT 2HOP 1 O2P CONECT 3H25 1 C25 CONECT 3HOP 1 O3P END HET UR2 77 HETNAM UR2 4-[3-CARBOXYMETHYL-3-(4-PHOSPHONOOXY-BENZYL)-UREIDO]- HETNAM 2 UR2 4-[(3-CYCLOHEXYL-PROPYL)-METHYL-CARBAMOYL]BUTYRIC ACID FORMUL UR2 C25 H38 N3 O10 P1 RESIDUE UR3 37 CONECT P 4 O1P O2P O5* O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1H3U 2H3U 3H3U 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* 2HO* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H3T CONECT O3P 2 P 3HOP CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H6 1 C6 CONECT 1H3U 1 C3U CONECT 2H3U 1 C3U CONECT 3H3U 1 C3U CONECT H5 1 C5 CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT 3HOP 1 O3P END HET UR3 37 HETNAM UR3 3-METHYLURIDINE-5'-MONOPHOSPHATE FORMUL UR3 C10 H15 N2 O9 P1 RESIDUE URA 12 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 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*HO5 C5* CONECT C5* 4 O5* 1H5* 2H5* C4* CONECT C4* 4 C5* H4* O4* C3* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* H1* N1 C2* CONECT N1 3 C1* C6 C2 CONECT C6 3 N1 H6 C5 CONECT C2 3 N1 C3 O2 CONECT O2 1 C2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 3 C3 C5 O4 CONECT O4 1 C4 CONECT C5 3 C6 C4 H5 CONECT C2* 4 C1* H2* O2* C3* CONECT O2* 2 C2* *HO2 CONECT C3* 4 C4* C2* H3* O3* CONECT O3* 2 C3* *HO3 CONECT *HO5 1 O5* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT *HO2 1 O2* CONECT H6 1 C6 CONECT H5 1 C5 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H2* 1 C2* CONECT H1* 1 C1* 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- HETNAM 2 URD (HYDROXYMETHYL)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 1HN1 2HN1 CONECT N2 3 C 1HN2 2HN2 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 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 N2 O2 F1 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* H2* O2* 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* 1H5* 2H5* 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 *HO2 1 O2* CONECT *HO3 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 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 C5 N3 CONECT N3 3 C4 HN3 C2 CONECT C5 3 C4 C6 N5 CONECT N5 3 C5 1HN5 2HN5 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 1HN6 2HN6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N3 N1 O2 CONECT O2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT 1HN5 1 N5 CONECT 2HN5 1 N5 CONECT HN3 1 N3 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 N1 N3 CONECT N3 3 C2 1HN3 2HN3 CONECT N1 3 C2 C6 HN1 CONECT C6 4 N1 C5 1H6 2H6 CONECT C5 4 C6 C4 1H5 2H5 CONECT C4 3 C5 O42 O41 CONECT O42 2 C4 H42 CONECT O41 1 C4 CONECT H42 1 O42 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HN1 1 N1 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 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 H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H1N 1 N1 CONECT H2N2 1 N2 CONECT H1N2 1 N2 END HET URS 18 HETNAM URS N-PHENYLTHIOUREA FORMUL URS C7 H8 N2 S1 RESIDUE USQ 63 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* O2* 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* 1H5* 2H5* CONECT O5* 2 C5* PA CONECT PA 4 O5* O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB 2HOB 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 1H6' 2H6' CONECT O2' 2 C2' 'HO2 CONECT O3' 2 C3' 'HO3 CONECT O4' 2 C4' 'HO4 CONECT O5' 2 C1' C5' CONECT S 4 C6' O1S O2S O3S 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 *HO3 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 'HO2 1 O2' CONECT 'HO3 1 O3' CONECT 'HO4 1 O4' CONECT HXT 1 O2S CONECT O1S 1 S CONECT O2S 2 S HXT CONECT O3S 1 S END HET USQ 63 HETNAM USQ SULFOQUINOVOSE-URIDINE-C1,5'-DIPHOSPHATE FORMUL USQ C15 H24 N2 O19 P2 S1 RESIDUE UTP 40 CONECT PA 4 O1A O2A O3A O5* CONECT O1A 1 PA CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT O5* 2 PA C5* CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 1 PB CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 1 PG CONECT O3G 1 PG CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT HA 1 O2* CONECT HB 1 O3* CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 N3 END HET UTP 40 HETNAM UTP URIDINE 5'-TRIPHOSPHATE FORMUL UTP C9 H11 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* C3* O2* 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* 1H5* 2H5* CONECT O5* 2 C5* *HO5 CONECT V 5 O2* O3* O1V O2V O3V CONECT O1V 2 V 1HOV CONECT O2V 1 V CONECT O3V 2 V 3HOV 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT *HO5 1 O5* CONECT 1HOV 1 O1V CONECT 3HOV 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 O2 C1M CONECT O1 1 C1 CONECT C1M 4 C1 1H1M 2H1M 3H1M CONECT O2 2 C1 P CONECT P 4 O2 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT 1H1M 1 C1M CONECT 2H1M 1 C1M CONECT 3H1M 1 C1M CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P END HET UVW 13 HETNAM UVW ACETYLPHOSPHATE FORMUL UVW C2 H5 O5 P1 RESIDUE UZ9 86 CONECT C1 4 C2 C10 1H1C 2H1C CONECT C2 4 C1 C3 1H2C 2H2C CONECT C3 3 C2 C4 O1 CONECT C4 4 C3 C5 1H4C 2H4C CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 1H6C 2H6C CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HBC 2HBC CONECT CG 4 CB CD 1HGC 2HGC CONECT CD 4 CG CE 1HDC 2HDC CONECT CE 4 CD NZ 1HEC 2HEC CONECT NZ 3 CE C24 HZ CONECT C24 3 NZ O2 C23 CONECT O2 1 C24 CONECT C23 4 C24 C22 1H23 2H23 CONECT C22 4 C23 C20 1H22 2H22 CONECT C20 4 C22 C21 C17 H20 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C17 4 C20 C16 C13 H17 CONECT C16 4 C17 C15 1H16 2H16 CONECT C13 4 C17 C12 C18 C14 CONECT C12 4 C13 C11 1H12 2H12 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C14 4 C13 C15 C8 H14 CONECT C15 4 C16 C14 1H15 2H15 CONECT C8 4 C14 C7 C9 H8 CONECT C7 4 C6 C8 1H7C 2H7C CONECT C9 4 C8 C11 C10 H9 CONECT C11 4 C12 C9 1H11 2H11 CONECT C10 4 C1 C5 C9 C19 CONECT C19 4 C10 1H19 2H19 3H19 CONECT O1 1 C3 CONECT C 3 CA O OXT CONECT O 2 C H CONECT OXT 1 C CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT H5 1 C5 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HBC 1 CB CONECT 2HBC 1 CB CONECT 1HGC 1 CG CONECT 2HGC 1 CG CONECT 1HDC 1 CD CONECT 2HDC 1 CD CONECT 1HEC 1 CE CONECT 2HEC 1 CE CONECT HZ 1 NZ CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H14 1 C14 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT H 1 O END HET UZ9 86 HETNAM UZ9 (2S)-2-AMINO-6-({(4R)-4-[(10R,13S)-10,13-DIMETHYL-3- HETNAM 2 UZ9 OXOHEXADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL] HETNAM 3 UZ9 PENTANOYL}AMINO)HEXANOIC ACID FORMUL UZ9 C30 H50 N2 O4 RESIDUE V 1 CONECT V 0 END HET V 1 HETNAM V VANADIUM ION FORMUL V V1 3+ 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 1H7 2H7 CONECT C8 4 C7 N B H8 CONECT C9 4 C 1H9 2H9 3H9 CONECT C 3 C9 N O CONECT N 3 C8 C HN CONECT O 1 C CONECT O1B 2 B 1HOB CONECT O2B 2 B 2HOB CONECT O3B 2 B 3HOB 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT HN 1 N CONECT 1HOB 1 O1B CONECT 2HOB 1 O2B CONECT 3HOB 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 N1 O4 B1 CL1 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 1H7 2H7 CONECT C8 4 C7 N B H8 CONECT C9 4 C 1H9 2H9 3H9 CONECT C 3 C9 N O CONECT N 3 C8 C HN CONECT O 1 C CONECT O1B 2 B 1HOB CONECT O2B 2 B 2HOB CONECT O3B 2 B 3HOB 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT HN 1 N CONECT 1HOB 1 O1B CONECT 2HOB 1 O2B CONECT 3HOB 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 N1 O4 B1 CL1 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 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 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 RESIDUE VAA 54 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB 1HG1 2HG1 3HG1 CONECT CG2 4 CB 1HG2 2HG2 3HG2 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 3HNS CONECT N5* 3 S C5* 5HN* CONECT C5* 4 N5* C4* 1H5* 2H5* 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 1H6 2H6 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* 2HO* CONECT C3* 4 C4* C2* H3* O3* CONECT O3* 2 C3* 3HT* CONECT 1H6 1 N6 CONECT 2H6 1 N6 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT 2HO* 1 O2* CONECT 3HT* 1 O3* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 5HN* 1 N5* CONECT 3HNS 1 N3S CONECT HN2 1 N CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 3HG1 1 CG1 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 1 CG2 END HET VAA 54 HETNAM VAA N-[VALINYL]-N'-[ADENOSYL]-DIAMINOSUFONE FORMUL VAA C15 H24 N8 O6 S1 RESIDUE VAC 88 CONECT C1 4 C3 C4 O2 H1 CONECT O2 2 C1 HO2 CONECT C3 4 C1 C9 1H3 2H3 CONECT C4 4 C1 C6 1H4 2H4 CONECT C6 4 C4 C12 C13 H6 CONECT C9 4 C3 C30 C31 H9 CONECT C12 4 C6 C16 1H12 2H12 CONECT C13 3 C6 O15 N19 CONECT O15 1 C13 CONECT C16 3 C12 C55 C59 CONECT N19 3 C13 C20 9HN1 CONECT C20 4 N19 C21 C23 H20 CONECT C21 4 C20 C26 O22 H21 CONECT O22 2 C21 2HO2 CONECT C23 3 C20 C40 C25 CONECT C25 3 C23 C26 C37 CONECT C26 4 C21 C25 1H26 2H26 CONECT C30 3 C9 O36 N86 CONECT C31 4 C9 C33 1H31 2H31 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 1H68 2H68 CONECT C69 4 C68 C71 O70 H69 CONECT O70 2 C69 0HO7 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 6HN8 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 9HN1 1 N19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT 2HO2 1 O22 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H31 1 C31 CONECT 2H31 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 1H68 1 C68 CONECT 2H68 1 C68 CONECT H69 1 C69 CONECT 0HO7 1 O70 CONECT H71 1 C71 CONECT H77 1 C77 CONECT H78 1 C78 CONECT H79 1 C79 CONECT H80 1 C80 CONECT 6HN8 1 N86 END HET VAC 88 HETNAM VAC N,N-BIS(2-HYDROXY-1-INDANYL)-2,6- DIPHENYLMETHYL-4- HETNAM 2 VAC HYDROXY-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 1HG1 2HG1 3HG1 CONECT CG2 4 CB 1HG2 2HG2 3HG2 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 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 3HG1 1 CG1 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 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 1HN 2HN CONECT CA 4 N CB CF HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB 1HG1 2HG1 3HG1 CONECT CG2 4 CB 1HG2 2HG2 3HG2 CONECT CF 3 CA O CJ CONECT CJ 4 CF 1HJ 2HJ 3HJ CONECT O 1 CF CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 3HG1 1 CG1 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 1 CG2 CONECT 1HJ 1 CJ CONECT 2HJ 1 CJ CONECT 3HJ 1 CJ END HET VAF 21 HETNAM VAF METHYLVALINE FORMUL VAF C6 H13 N1 O1 RESIDUE VAG 133 CONECT C1 4 N2 1H1 2H1 3H1 CONECT N2 4 C1 C3 1HN2 2HN2 CONECT C3 4 N2 C6 C4 H3 CONECT C6 4 C3 C7 1H6 2H6 CONECT C7 4 C6 C8 C9 H7 CONECT C8 4 C7 1H8 2H8 3H8 CONECT C9 4 C7 1H9 2H9 3H9 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 1H28 2H28 CONECT C29 3 C28 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 1HN1 2HN1 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 3HN4 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 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 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1HN1 1 N31 CONECT 2HN1 1 N31 CONECT HN3 1 N32 CONECT H33 1 C33 CONECT H38 1 C38 CONECT H37 1 C37 CONECT 3HN4 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 H42 1 O42 END HET VAG 133 HETNAM VAG VANCOMYCIN AGLYCON FORMUL VAG C53 H53 N8 O17 CL2 1+ RESIDUE VAL 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 CB 4 CA CG1 CG2 HB CONECT CG1 4 CB 1HG1 2HG1 3HG1 CONECT CG2 4 CB 1HG2 2HG2 3HG2 CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 3HG1 1 CG1 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 1 CG2 CONECT HXT 1 OXT END HET VAL 19 HETNAM VAL VALINE FORMUL VAL C5 H11 N1 O2 RESIDUE VAN 178 CONECT C1 4 N2 1H1 2H1 3H1 CONECT N2 4 C1 C3 1HN2 2HN2 CONECT C3 4 N2 C6 C4 H3 CONECT C6 4 C3 C7 1H6 2H6 CONECT C7 4 C6 C8 C9 H7 CONECT C8 4 C7 1H8 2H8 3H8 CONECT C9 4 C7 1H9 2H9 3H9 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 1H28 2H28 CONECT C29 3 C28 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 1HN1 2HN1 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 3HN4 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' C3' O2' H2' CONECT O2' 2 C2' C1" CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' 'HO3 CONECT C4' 4 C3' C5' O4' H4' CONECT O4' 2 C4' 'HO4 CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' 1H6' 2H6' CONECT O6' 2 C6' 'HO6 CONECT C1" 4 O2' C2" O5" H1" CONECT C2" 4 C1" C3" 1H2" 2H2" CONECT C3" 4 C2" C4" N3" C3M CONECT N3" 4 C3" 1HN3 2HN3 3HN3 CONECT C3M 4 C3" 1H3M 2H3M 3H3M CONECT C4" 4 C3" C5" O4" H4" CONECT O4" 2 C4" "HO4 CONECT C5" 4 C4" O5" C5M H5" CONECT O5" 2 C1" C5" CONECT C5M 4 C5" 1H5M 2H5M 3H5M CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H3 1 C3 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 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 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1HN1 1 N31 CONECT 2HN1 1 N31 CONECT HN3 1 N32 CONECT H33 1 C33 CONECT H38 1 C38 CONECT H37 1 C37 CONECT 3HN4 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 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 'HO6 1 O6' CONECT H1" 1 C1" CONECT 1H2" 1 C2" CONECT 2H2" 1 C2" CONECT 1HN3 1 N3" CONECT 2HN3 1 N3" CONECT 3HN3 1 N3" CONECT 1H3M 1 C3M CONECT 2H3M 1 C3M CONECT 3H3M 1 C3M CONECT H4" 1 C4" CONECT "HO4 1 O4" CONECT H5" 1 C5" CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M END HET VAN 178 HETNAM VAN VANCOMYCIN FORMUL VAN C66 H77 N9 O24 CL2 2+ RESIDUE VAS 18 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 C1' C H2 CONECT C 2 C2 O CONECT O 1 C CONECT C1' 4 C2 C2' C3' H1' CONECT C2' 4 C1' 1H2' 2H2' 3H2' CONECT C3' 4 C1' 1H3' 2H3' 3H3' CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H2 1 C2 CONECT H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 3H2' 1 C2' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 3H3' 1 C3' END HET VAS 18 HETNAM VAS 2,3-DIMETHYL-BUTYRALDEHYDE FORMUL VAS C6 H11 O1 RESIDUE VAX 202 CONECT C1 4 N2 1H1 2H1 3H1 CONECT N2 4 C1 C3 1HN2 2HN2 CONECT C3 4 N2 C6 C4 H3 CONECT C6 4 C3 C7 1H6 2H6 CONECT C7 4 C6 C8 C9 H7 CONECT C8 4 C7 1H8 2H8 3H8 CONECT C9 4 C7 1H9 2H9 3H9 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 1H28 2H28 CONECT C29 3 C28 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 1HN1 2HN1 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 1H84 2H84 3H84 CONECT C85 4 C83 C87 O86 H85 CONECT O86 2 C85 HO6 CONECT C87 4 C85 N88 C89 C90 CONECT N88 4 C87 1HN8 2HN8 3HN8 CONECT C89 4 C87 1H89 2H89 3H89 CONECT C90 4 C81 C87 1H90 2H90 CONECT C1' 4 O42 C2' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT O2' 2 C2' C1" CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' 'HO3 CONECT C4' 4 C3' C5' O4' H4' CONECT O4' 2 C4' 'HO4 CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' 1H6' 2H6' CONECT O6' 2 C6' 'HO6 CONECT C1" 4 O2' C2" O5" H1" CONECT C2" 4 C1" C3" 1H2" 2H2" CONECT C3" 4 C2" C4" N3" C3M CONECT N3" 4 C3" 1HN3 2HN3 3HN3 CONECT C3M 4 C3" 1H3M 2H3M 3H3M CONECT C4" 4 C3" C5" O4" H4" CONECT O4" 2 C4" "HO4 CONECT C5" 4 C4" O5" C5M H5" CONECT O5" 2 C1" C5" CONECT C5M 4 C5" 1H5M 2H5M 3H5M CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H3 1 C3 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 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 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1HN1 1 N31 CONECT 2HN1 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 1H84 1 C84 CONECT 2H84 1 C84 CONECT 3H84 1 C84 CONECT H85 1 C85 CONECT HO6 1 O86 CONECT 1HN8 1 N88 CONECT 2HN8 1 N88 CONECT 3HN8 1 N88 CONECT 1H89 1 C89 CONECT 2H89 1 C89 CONECT 3H89 1 C89 CONECT 1H90 1 C90 CONECT 2H90 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 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 'HO6 1 O6' CONECT H1" 1 C1" CONECT 1H2" 1 C2" CONECT 2H2" 1 C2" CONECT 1HN3 1 N3" CONECT 2HN3 1 N3" CONECT 3HN3 1 N3" CONECT 1H3M 1 C3M CONECT 2H3M 1 C3M CONECT 3H3M 1 C3M CONECT H4" 1 C4" CONECT "HO4 1 O4" CONECT H5" 1 C5" CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M END HET VAX 202 HETNAM VAX 4-EPI-VANCOSAMINYL DERIVATIVE OF VANCOMYCIN FORMUL VAX C73 H91 N10 O26 CL2 3+ RESIDUE VCA 54 CONECT O2 2 C1 HO2 CONECT C1 3 O2 C2 O1 CONECT O1 1 C1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HO2 1 O2 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 HO2 C3 CONECT C3 4 O2 H3 C2 C4 CONECT C2 3 C3 C28 C1 CONECT C28 3 C2 1H28 2H28 CONECT C1 4 C2 H1 O1 C10 CONECT O1 2 C1 HO1 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 3 C4 C10 C6 CONECT C10 4 C1 C5 1H10 2H10 CONECT C6 3 C5 H6 C7 CONECT C7 3 C6 H7 C8 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 1H9 2H9 C11 CONECT C11 4 C9 1H11 2H11 C12 CONECT C12 4 C11 1H12 2H12 C13 CONECT C13 4 C12 C18 C14 C17 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C14 4 C8 C13 H14 C15 CONECT C15 4 C14 1H15 2H15 C16 CONECT C17 4 C13 C16 H17 C20 CONECT C16 4 C15 C17 1H16 2H16 CONECT C20 4 C17 H20 C21 C22 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C22 4 C20 1H22 2H22 C23 CONECT C23 4 C22 1H23 2H23 3H23 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H6 1 C6 CONECT H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H4 1 C4 CONECT 2H4 1 C4 END HET VD1 61 HETSYN VD1 1-ALPHA-HYDROXY-2-METHYLENE-19-NOR-(20S)- HETSYN 2 VD1 BISHOMOPREGNACALCIFEROL; 2MBISP HETNAM VD1 5-{2-[1-(1-METHYL-PROPYL)-7A-METHYL-OCTAHYDRO-INDEN-4- HETNAM 2 VD1 YLIDENE]-ETHYLIDENE}-2-METHYLENE-CYCLOHEXANE-1,3-DIOL FORMUL VD1 C23 H36 O2 RESIDUE VD2 76 CONECT O3 2 C25 HO3 CONECT C25 4 O3 C24 C27 C26 CONECT C27 4 C25 1H27 2H27 3H27 CONECT C26 4 C25 1H26 2H26 3H26 CONECT C24 4 C25 C23 1H24 2H24 CONECT C23 4 C24 C22 1H23 2H23 CONECT C22 4 C23 C20 1H22 2H22 CONECT C20 4 C22 C17 H20 C21 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C17 4 C20 C16 C13 H17 CONECT C16 4 C17 C15 1H16 2H16 CONECT C13 4 C17 C12 C18 C14 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C14 4 C13 C8 H14 C15 CONECT C15 4 C16 C14 1H15 2H15 CONECT C12 4 C13 C11 1H12 2H12 CONECT C11 4 C12 C9 1H11 2H11 CONECT C9 4 C11 C8 1H9 2H9 CONECT C8 3 C14 C9 C7 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 C10 CONECT C10 4 C5 1H10 2H10 C1 CONECT C4 4 C5 C3 1H4 2H4 CONECT C3 4 C4 O2 H3 C2 CONECT O2 2 C3 HO2 CONECT C2 4 C3 C1 H2 C28 CONECT C28 4 C2 1H28 2H28 3H28 CONECT C1 4 C10 C2 H1 O1 CONECT O1 2 C1 HO1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT HO3 1 O3 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 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- HETNAM 2 VD2 OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-2-METHYL- HETNAM 3 VD2 CYCLOHEXANE-1,3-DIOL FORMUL VD2 C27 H46 O3 RESIDUE VDL 18 CONECT N 31HN 2HN CA CONECT CA 4 N CB CH2 HA CONECT CB 4 CA CG1 NG2 HB CONECT CG1 4 CB 1HG1 2HG1 3HG1 CONECT CH2 3 CA OH O CONECT OH 2 CH2 HO CONECT O 1 CH2 CONECT NG2 3 CB 1HG2 2HG2 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 3HG1 1 CG1 CONECT 1HG2 1 NG2 CONECT 2HG2 1 NG2 CONECT HO 1 OH END HET VDL 18 HETSYN VDL D-ERITHRO-2,3-DIAMINO-BUTYRIC ACID HETNAM VDL (2R,3R)-2,3-DIAMINOBUTANOIC ACID FORMUL VDL C4 H10 N2 O2 RESIDUE VDN 66 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 O3 1H2 2H2 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 1H13 2H13 3H13 CONECT N14 3 S10 C19 C15 CONECT C15 4 N14 C16 1H15 2H15 CONECT C16 4 C15 N17 1H16 2H16 CONECT N17 3 C16 C18 C20 CONECT C18 4 N17 C19 1H18 2H18 CONECT C19 4 N14 C18 1H19 2H19 CONECT C20 4 C13 N17 1H20 2H20 CONECT C21 3 C9 N22 N26 CONECT N22 2 C21 C23 CONECT C23 3 N22 C24 O27 CONECT C24 3 C23 C28 N25 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 1H31 2H31 3H31 CONECT C32 4 C30 1H32 2H32 C33 CONECT C33 4 C32 1H33 2H33 C34 CONECT C34 4 C33 1H34 2H34 3H34 CONECT H26 1 N26 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 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)- HETNAM 3 VDN 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 1H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 O2 C2 C4 1H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 1H6 CONECT C7 3 C6 C8 1H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 1H9 2H9 CONECT C10 3 C1 C5 C19 CONECT C11 4 C9 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 1H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C13 C16 C20 1H17 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C19 3 C10 1H19 2H19 CONECT C20 4 C17 C21 C22 1H20 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C22 4 C20 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 O3 C24 C26 C27 CONECT C26 4 C25 1H26 2H26 3H26 CONECT C27 4 C25 1H27 2H27 3H27 CONECT O1 2 C1 HO1 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT HO3 1 O3 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H20 1 C20 CONECT 1H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H7 1 C7 CONECT 1H6 1 C6 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT HO2 1 O2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT HO1 1 O1 CONECT 1H19 1 C19 CONECT 2H19 1 C19 END HET VDX 74 HETSYN VDX 1,25 DIHYDROXY VITAMIN D3 HETNAM VDX 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL- HETNAM 2 VDX OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE- HETNAM 3 VDX CYCLOHEXANE-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 2H1 1H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 O1 C2 C4 1H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 1H6 CONECT C7 3 C6 C8 1H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 1H9 2H9 CONECT C10 3 C1 C5 C19 CONECT C11 4 C9 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 1H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C13 C16 C20 1H17 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C19 3 C10 1H19 2H19 CONECT C20 4 C17 C21 C22 1H20 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C22 4 C20 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 O2 C24 C26 C27 CONECT C26 4 C25 1H26 2H26 3H26 CONECT C27 4 C25 1H27 2H27 3H27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT HO2 1 O2 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H20 1 C20 CONECT 1H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H7 1 C7 CONECT 1H6 1 C6 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT HO1 1 O1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H19 1 C19 CONECT 2H19 1 C19 END HET VDY 73 HETSYN VDY 25-HYDROXYVITAMIN D3 HETNAM VDY 3-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL- HETNAM 2 VDY OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE- HETNAM 3 VDY CYCLOHEXANOL FORMUL VDY C27 H44 O2 RESIDUE VDZ 74 CONECT O1 2 HO1 C1 CONECT C1 4 O1 H1 C2 C10 CONECT C2 3 C1 C28 C3 CONECT C28 3 C2 1H28 2H28 CONECT C3 4 C2 H3 O2 C4 CONECT O2 2 C3 HO2 CONECT C4 4 C3 1H4 2H4 C5 CONECT C10 4 C1 C5 1H10 2H10 CONECT C5 3 C4 C10 C6 CONECT C6 3 C5 H6 C7 CONECT C7 3 C6 H7 C8 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 1H9 2H9 C11 CONECT C11 4 C9 1H11 2H11 C12 CONECT C14 4 C8 C13 H14 C15 CONECT C13 4 C14 C12 C18 C17 CONECT C12 4 C11 C13 1H12 2H12 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C15 4 C14 1H15 2H15 C16 CONECT C16 4 C15 1H16 2H16 C17 CONECT C17 4 C13 C16 H17 C20 CONECT C20 4 C17 H20 C21 C22 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C22 4 C20 1H22 2H22 C23 CONECT C23 4 C22 1H23 2H23 C24 CONECT C24 4 C23 1H24 2H24 C25 CONECT C25 4 C24 O3 C26 C27 CONECT C26 4 C25 1H26 2H26 3H26 CONECT C27 4 C25 1H27 2H27 3H27 CONECT O3 2 C25 HO3 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H3 1 C3 CONECT HO2 1 O2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT HO3 1 O3 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H10 1 C10 CONECT 2H10 1 C10 END HET VDZ 74 HETSYN VDZ 2-METHYLENE-19-NOR-(20S)-1ALPHA,25-DIHYDROXY-VITAMIN HETSYN 2 VDZ D3; 2MD HETNAM VDZ 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL- HETNAM 2 VDZ OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-2-METHYLENE- HETNAM 3 VDZ CYCLOHEXANE-1,3-DIOL FORMUL VDZ C27 H44 O3 RESIDUE VER 65 CONECT FE 4 NC NA ND NB CONECT NA 3FE C1A C4A CONECT NB 3FE C1B C4B CONECT NC 3FE C4C C1C CONECT ND 3FE C1D C4D CONECT C1A 3 NA CMA CHA 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 C1 CMA CONECT CMA 3 C1A C3A HMA CONECT C2B 3 C1B CMB C3B CONECT CMB 4 C2B 1HMB 2HMB 3HMB CONECT C3B 3 C4B C2B CAB CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB 1HBB 2HBB CONECT C2C 3 C1C CMC C3C CONECT CMC 4 C2C 1HMC 2HMC 3HMC CONECT C3C 3 C4C C2C CAC CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC 1HBC 2HBC CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D 1HMD 2HMD 3HMD CONECT C3D 3 C4D C2D CAD CONECT CAD 4 C3D CBD 1HAD 2HAD CONECT CBD 4 CAD CGD 1HBD 2HBD CONECT CGD 3 CBD O1D O2D CONECT O1D 2 CGD H1D CONECT O2D 1 CGD CONECT C1 4 C3A 1H1 2H1 3H1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT HMA 1 CMA CONECT HHB 1 CHB CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT HAB 1 CAB CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT HAC 1 CAC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT HHD 1 CHD CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HBD 1 CBD CONECT 2HBD 1 CBD CONECT H1D 1 O1D CONECT HHA 1 CHA END HET VER 65 HETSYN VER VERDOHEME HETNAM VER IRON-OCTAETHYLPORPHYRIN FORMUL VER C30 H27 N4 O3 FE1 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 1HOP CONECT OP2 2 P 2HOP 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 HTV 1 OV1 CONECT 1HOP 1 OP1 CONECT 2HOP 1 OP2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET VG1 33 HETNAM VG1 ALPHA-D-GLUCOSE-1-PHOSPHATE-6-VANADATE FORMUL VG1 C6 H13 O12 P1 V1 RESIDUE VIA 63 CONECT C34 4 C33 1H34 2H34 3H34 CONECT C33 4 C34 C32 1H33 2H33 CONECT C32 4 C33 C30 1H32 2H32 CONECT C30 3 C32 N29 C25 CONECT N29 2 C30 N28 CONECT N28 3 N29 C31 C24 CONECT C31 4 N28 1H31 2H31 3H31 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 1H2 2H2 CONECT C1 4 C2 1H1 2H1 3H1 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 1H19 2H19 CONECT C18 4 C19 N17 1H18 2H18 CONECT N17 3 C18 C20 C16 CONECT C20 4 N17 1H20 2H20 3H20 CONECT C16 4 N17 C15 1H16 2H16 CONECT C15 4 N14 C16 1H15 2H15 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT H22 1 N22 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 END HET VIA 63 HETSYN VIA SILDENAFIL, VIAGRA HETNAM VIA 5-{2-ETHOXY-5-[(4-METHYLPIPERAZIN-1-YL)SULFONYL] HETNAM 2 VIA PHENYL}-1-METHYL-3-PROPYL-1H,6H,7H-PYRAZOLO[4,3-D] HETNAM 3 VIA PYRIMIDIN-7-ONE FORMUL VIA C22 H30 N6 O4 S1 RESIDUE VIB 35 CONECT CM2 4 C2A 1HM2 2HM2 3HM2 CONECT N4A 3 C4A 1H4A 2H4A CONECT CM4 4 C4 1HM4 2HM4 3HM4 CONECT O1 2 C7 HO1 CONECT C7 4 O1 C6 1HC7 2HC7 CONECT C6 4 C7 C5 1HC6 2HC6 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 1H7A 2H7A 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 CH6A C5A CONECT C5A 3 C7A C4A C6A CONECT HO1 1 O1 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HM4 1 CM4 CONECT 2HM4 1 CM4 CONECT HC2 1 C2 CONECT 1H7A 1 C7A CONECT 2H7A 1 C7A CONECT CH6A 1 C6A CONECT 1H4A 1 N4A CONECT 2H4A 1 N4A CONECT 3HM4 1 CM4 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 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 1H1C 2H1C CONECT C2 4 C1 C3 1H2C 2H2C CONECT C3 4 C2 C4 N3 H3 CONECT C4 4 C3 C5 1H4C 2H4C CONECT C5 4 C4 1H5C 2H5C 3H5C CONECT N3 3 C3 1H3N 2H3N CONECT H1' 1 O1' CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT H3 1 C3 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 1H3N 1 N3 CONECT 2H3N 1 N3 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT 3H5C 1 C5 END HET VIG 22 HETNAM VIG 4-AMINO HEXANOIC ACID FORMUL VIG C6 H13 N1 O2 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 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG NE 1HD 2HD CONECT NE 3 CD CZ HE CONECT CZ 3 NE CH1 NH2 CONECT CH1 4 CZ C1 1HH1 2HH1 CONECT NH2 3 CZ 1HH2 2HH2 CONECT C1 4 CH1 C2 1H1 2H1 CONECT C2 4 C1 1H2 2H2 3H2 CONECT HXT 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT HN2 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HH1 1 CH1 CONECT 2HH1 1 CH1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT HE 1 NE CONECT 1HH2 1 NH2 CONECT 2HH2 1 NH2 END HET VIO 34 HETNAM VIO N5-(1-IMINO-3-BUTENYL)-L-ORNITHINE FORMUL VIO C9 H20 N3 O2 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 1H13 2H13 CONECT C14 3 C13 C16 O15 CONECT C16 4 C14 C17 1H16 2H16 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 1H21 2H21 3H21 CONECT C22 3 C20 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 4 C23 N25 1H24 2H24 CONECT C26 3 C28 N25 O27 CONECT C28 3 C26 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C3 4 C2 C4 1HC3 2HC3 CONECT C30 4 C29 C31 C32 H30 CONECT C31 4 C30 1H31 2H31 3H31 CONECT C32 4 C30 C33 O36 H32 CONECT C33 4 C32 C34 C35 H33 CONECT C34 4 C33 1H34 2H34 3H34 CONECT C35 4 C33 1H35 2H35 3H35 CONECT C37 3 C1 O36 O38 CONECT C4 4 C3 N5 1HC4 2HC4 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 HC2 1 C2 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT 'H18 1 O18 CONECT H19 1 C19 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H25 1 N25 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 END HET VIR 73 HETNAM VIR VIRGINIAMYCIN M1 FORMUL VIR C28 H35 N3 O7 RESIDUE VIT 81 CONECT C1 4 C23 1HC1 2HC1 3HC1 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 1HC8 2HC8 3HC8 CONECT O1 2 C4 C9 CONECT C9 4 O1 C11 C14 C15 CONECT C10 4 C3 C11 1H10 2H10 CONECT C11 4 C9 C10 1H11 2H11 CONECT C12 4 C5 1H12 2H12 3H12 CONECT C13 4 C6 1H13 2H13 3H13 CONECT O2 2 C7 1HO2 CONECT C14 4 C9 1H14 2H14 3H14 CONECT C15 4 C9 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 1H19 2H19 3H19 CONECT C20 4 C18 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C1 C22 C24 H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C28 C29 H27 CONECT C28 4 C27 1H28 2H28 3H28 CONECT C29 4 C27 1H29 2H29 3H29 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1HO2 1 O2 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 3HC8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H23 1 C23 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 3HC1 1 C1 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 END HET VIT 81 HETSYN VIT 2,5,7,8-TETRAMETHYL-2-(4,8,12-TRIMETHYLTRIDECYL)-6- HETSYN 2 VIT CHROMANOL HETNAM VIT VITAMIN E FORMUL VIT C29 H50 O2 RESIDUE VIV 81 CONECT O1 2 C4 C9 CONECT O2 2 C7 1HO2 CONECT C1 4 C23 1HC1 2HC1 3HC1 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 1HC8 2HC8 3HC8 CONECT C9 4 O1 C11 C14 C15 CONECT C10 4 C3 C11 1H10 2H10 CONECT C11 4 C9 C10 1H11 2H11 CONECT C12 4 C5 1H12 2H12 3H12 CONECT C13 4 C6 1H13 2H13 3H13 CONECT C14 4 C9 1H14 2H14 3H14 CONECT C15 4 C9 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 1H19 2H19 3H19 CONECT C20 4 C18 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C1 C22 C24 H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C28 C29 H27 CONECT C28 4 C27 1H28 2H28 3H28 CONECT C29 4 C27 1H29 2H29 3H29 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1HO2 1 O2 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 3HC8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H23 1 C23 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 3HC1 1 C1 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 END HET VIV 81 HETNAM VIV (2R)-2,5,7,8-TETRAMETHYL-2-[(4R,8R)-4,8,12- HETNAM 2 VIV TRIMETHYLTRIDECYL]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 1H2K 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 1H6K CONECT C7K 3 C6K C8K 1H7K CONECT C8K 3 C7K C9K 1H8K CONECT C9K 3 C8K C10 1H9K CONECT C10 3 C1K C5K C9K CONECT C11 4 C3K 1H11 2H11 3H11 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H2K 1 C2K CONECT 1H9K 1 C9K CONECT 1H8K 1 C8K CONECT 1H7K 1 C7K CONECT 1H6K 1 C6K 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 1H71 2H71 3H71 CONECT C70 4 C71 C54 1H70 2H70 CONECT C54 4 C70 O72 C53 C55 CONECT O72 2 C54 H72 CONECT C55 4 C54 N56 1H55 2H55 CONECT C53 4 C54 C52 1H53 2H53 CONECT C52 4 C53 C69 C51 H52 CONECT C51 4 C52 C68 1H51 2H51 CONECT C69 4 C52 N56 1H69 2H69 CONECT N56 3 C55 C69 C57 CONECT C57 4 N56 C58 1H57 2H57 CONECT C58 4 C57 C59 1H58 2H58 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 1H76 2H76 3H76 CONECT C15 3 C68 C14 C16 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C18 C12 CONECT C12 4 C13 C11 C2 C19 CONECT C19 4 C12 C5 N9 H19 CONECT C11 4 C12 C10 1H11 2H11 CONECT C10 4 C11 N9 1H10 2H10 CONECT N9 3 C19 C10 C8 CONECT C8 4 N9 C7 1H8 2H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 4 C19 C6 C4 C20 CONECT C20 4 C5 C21 1H20 2H20 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C4 4 C5 C3 O28 H4 CONECT O28 2 C4 C29 CONECT C29 3 O28 C30 O31 CONECT C30 4 C29 1H30 2H30 3H30 CONECT O31 1 C29 CONECT C3 4 C4 C2 O27 C23 CONECT C23 3 C3 O24 O25 CONECT O24 1 C23 CONECT O25 2 C23 C26 CONECT C26 4 O25 1H26 2H26 3H26 CONECT O27 2 C3 H27 CONECT C2 4 C12 C3 N1 H2 CONECT N1 3 C2 C18 C22 CONECT C22 4 N1 1H22 2H22 3H22 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 1H33 2H33 3H33 CONECT 1H71 1 C71 CONECT 2H71 1 C71 CONECT 3H71 1 C71 CONECT 1H70 1 C70 CONECT 2H70 1 C70 CONECT H72 1 O72 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT H52 1 C52 CONECT 1H69 1 C69 CONECT 2H69 1 C69 CONECT 1H57 1 C57 CONECT 2H57 1 C57 CONECT 1H58 1 C58 CONECT 2H58 1 C58 CONECT H61 1 C61 CONECT H62 1 C62 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H66 1 N66 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 1H76 1 C76 CONECT 2H76 1 C76 CONECT 3H76 1 C76 CONECT H14 1 C14 CONECT H17 1 C17 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT H2 1 C2 CONECT H27 1 O27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT H4 1 C4 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT H6 1 C6 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H19 1 C19 CONECT 1H55 1 C55 CONECT 2H55 1 C55 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 1HN 2HN CONECT CA 4 N CB CH2 HA CONECT CB 4 CA CG1 NG2 HB CONECT CG1 4 CB 1HG1 2HG1 3HG1 CONECT CH2 3 CA O OH CONECT OH 2 CH2 HO CONECT O 1 CH2 CONECT NG2 3 CB 1HG2 2HG2 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 3HG1 1 CG1 CONECT 1HG2 1 NG2 CONECT 2HG2 1 NG2 CONECT HO 1 OH 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 1HN 2HN 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 1HG1 2HG1 3HG1 CONECT CG2 4 CB 1HG2 2HG2 3HG2 CONECT NT 3 C 1HNT 2HNT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 3HG1 1 CG1 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 1 CG2 CONECT 1HNT 1 NT CONECT 2HNT 1 NT END HET VLM 20 HETNAM VLM VALINYLAMINE FORMUL VLM C5 H12 N2 O1 RESIDUE VMS 53 CONECT CG2 4 CB 1HG2 2HG2 3HG2 CONECT CB 4 CG2 CA HB CG1 CONECT CG1 4 CB 1HG1 2HG1 3HG1 CONECT CA 4 CB C HA N CONECT N 3 CA 1HN 2HN CONECT C 3 CA NAS O CONECT O 1 C CONECT NAS 3 C SBD HAS CONECT SBD 4 NAS O5* OAZ OBC CONECT OAZ 1 SBD CONECT OBC 1 SBD CONECT O5* 2 SBD C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* H4* C3* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* H3* O3* CONECT O3* 2 C3* H2 CONECT C2* 4 C3* O2* H1 C1* CONECT O2* 2 C2* H2* CONECT C1* 4 O4* C2* H1* N9 CONECT N9 3 C1* C8 C4 CONECT C8 3 N9 H8 N7 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 H3 N1 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 1HN6 2HN6 CONECT H2* 1 O2* CONECT H1 1 C2* CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT HAS 1 NAS CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT HB 1 CB CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 1 CG2 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 3HG1 1 CG1 CONECT H3* 1 C3* CONECT H2 1 O3* CONECT H8 1 C8 CONECT H3 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 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 CO2 CO1 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 1HV 2HV 3HV CONECT O1 1 CC CONECT O2 1 CC CONECT O3 2 CZ HO3 CONECT 1HV 1 CV CONECT 2HV 1 CV CONECT 3HV 1 CV CONECT HO2 1 CO2 CONECT HO1 1 CO1 CONECT HM1 1 CM1 CONECT HO3 1 O3 END HET VNL 19 HETNAM VNL 4-HYDROXY-3-METHOXYBENZOATE FORMUL VNL C8 H7 O4 RESIDUE VNP 46 CONECT O2B 2 H2B PB CONECT PB 4 O2B O3A O1B N3B CONECT O3A 1 PB CONECT O1B 2 PB H1B CONECT N3B 3 PB H3B PG 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 1H7 2H7 C12 CONECT C12 4 C7 1H12 2H12 C11 CONECT C11 3 C12 C10 S1 CONECT C10 3 C11 N5 CM4 CONECT CM4 4 C10 1HM4 2HM4 3HM4 CONECT S1 2 C11 C9 CONECT C9 3 S1 N5 H9 CONECT N5 3 C10 C9 C7A CONECT C7A 4 N5 1H7A 2H7A C5A CONECT C5A 3 C7A C6A C4A CONECT C6A 3 C5A H6A N1A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A CM2 CONECT CM2 4 C2A 1HM2 2HM2 3HM2 CONECT N3A 2 C2A C4A CONECT C4A 3 C5A N3A N4A CONECT N4A 3 C4A 1H4A 2H4A CONECT H2B 1 O2B CONECT H1B 1 O1B CONECT H3B 1 N3B CONECT H1G 1 O1G CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H9 1 C9 CONECT 1H7A 1 C7A CONECT 2H7A 1 C7A CONECT H6A 1 C6A CONECT 1H4A 1 N4A CONECT 2H4A 1 N4A CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT 1HM4 1 CM4 CONECT 2HM4 1 CM4 CONECT 3HM4 1 CM4 END HET VNP 46 HETSYN VNP THIAMIN-PNP; [2-[3-[(4-AMINO-2-METHYL-PYRIMIDIN-5-YL) HETSYN 2 VNP METHYL]-4-METHYL-1-THIA-3-AZON IACYCLOPENTA-2,4-DIEN- HETSYN 3 VNP 5-YL]ETHOXY-HYDROXY-PHOSPHORYL]AMINOPHOSPHONIC ACID HETNAM VNP 3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-(2-{ HETNAM 2 VNP [HYDROXY(PHOSPHONOAMINO)PHOSPHORYL]OXY}ETHYL)-4-METHYL HETNAM 3 VNP -1,3-THIAZOL-3-IUM FORMUL VNP C12 H20 N5 O6 P2 S1 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 O11 O10 O8 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 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 31HN CA 2HN CONECT CA 4 N HA CB CH2 CONECT CB 4 CA HB CG1 CG2 CONECT CG1 4 CB HG1 HG2 HG3 CONECT CG2 4 CB H21 H22 H23 CONECT CH2 4 CA HH1 HH2 OH CONECT OH 2 CH2 HH CONECT 1HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG1 1 CG1 CONECT HG2 1 CG1 CONECT HG3 1 CG1 CONECT HH1 1 CH2 CONECT HH2 1 CH2 CONECT HH 1 OH CONECT H21 1 CG2 CONECT H22 1 CG2 CONECT H23 1 CG2 CONECT 2HN 1 N END HET VOL 20 HETNAM VOL L-VALINOL FORMUL VOL C5 H13 N1 O1 RESIDUE VPR 27 CONECT C5 4 C4 1H5 2H5 3H5 CONECT C4 4 C5 C3 1H4 2H4 CONECT C3 4 C4 C2 1H3 2H3 CONECT C2 4 C3 C3A C1 H2 CONECT C3A 4 C2 C4A 1H3A 2H3A CONECT C4A 4 C3A C5A 1H4A 2H4A CONECT C5A 4 C4A 1H5A 2H5A 3H5A CONECT C1 3 C2 N O CONECT N 3 C1 1HN 2HN CONECT O 1 C1 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H2 1 C2 CONECT 1H3A 1 C3A CONECT 2H3A 1 C3A CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 3H5A 1 C5A CONECT 1HN 1 N CONECT 2HN 1 N END HET VPR 27 HETSYN VPR VALPROMIDE HETNAM VPR 2-PROPYLPENTANAMIDE FORMUL VPR C8 H17 N1 O1 RESIDUE VRS 109 CONECT N1 3 C1 C38 HN1 CONECT C1 4 N1 C3 C2 H1 CONECT C2 3 C1 N2 O1 CONECT O1 1 C2 CONECT C3 4 C1 C4 1H3 2H3 CONECT C4 4 C3 1H4 2H4 3H4 CONECT N2 3 C2 C9 C5 CONECT C5 4 N2 C6 C7 H5 CONECT C6 3 C5 N3 O2 CONECT O2 1 C6 CONECT C7 4 C5 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 N2 C8 1H9 2H9 CONECT N3 3 C6 C10 C12 CONECT C10 4 N3 C11 C13 H2 CONECT C11 3 C10 N5 O3 CONECT O3 1 C11 CONECT C12 4 N3 1H12 2H12 3H12 CONECT C13 4 C10 C14 1H13 2H13 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 C24 C22 CONECT C22 4 N5 C23 C27 H22 CONECT C23 3 C22 N6 O4 CONECT O4 1 C23 CONECT C24 4 N5 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 3 C25 C27 O5 CONECT C27 4 C22 C26 1H27 2H27 CONECT O5 1 C26 CONECT N6 3 C23 C28 HN6 CONECT C28 4 N6 C29 C30 H28 CONECT C29 3 C28 O7 O6 CONECT O6 1 C29 CONECT C30 3 C28 C35 C31 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 1H39 2H39 3H39 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 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H37 1 C37 CONECT HN7 1 N7 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H10 1 O10 CONECT H36 1 C36 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT H28 1 C28 CONECT HN6 1 N6 CONECT H22 1 C22 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H2 1 C10 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT H5 1 C5 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H31 1 C31 END HET VRS 109 HETSYN VRS N-[(6R,9S,10R,13S,15AS,22S,24AS)-22-BENZYL-6-ETHYL-10, HETSYN 2 VRS 23-DIMETHYL-5,8,12,15,17,21,24-HEPTAOXO-13- HETSYN 3 VRS PHENYLDOCOSAHYDRO-12H-PYRIDO[2,1-F]PYRROLO[2,1-L][1,4, HETSYN 4 VRS 7,10,13,16]OXAPENTAAZACYCLONONADECIN-9-YL]-3- HETSYN 5 VRS HYDROXYPYRIDINE-2-CARBOXAMIDE HETNAM VRS VIRGINIAMYCIN S1 FORMUL VRS C43 H49 N7 O10 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 N12 C9 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 C19 C16 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 C25 O24 CONECT O24 2 C20 C23 CONECT C25 4 C23 C26 1H25 2H25 CONECT C26 4 C25 1H26 2H26 3H26 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H25 1 C25 CONECT 2H25 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- HETNAM 2 VRX DIHYDRO-1,3-THIAZOL-2-YL}AMINO)(4-FLUOROPHENYL)ACETIC HETNAM 3 VRX ACID FORMUL VRX C18 H15 N2 O4 F1 S1 RESIDUE VS1 77 CONECT N1 3 H1 C3 C2 CONECT C3 4 N1 C12 C11 1H3 CONECT C12 4 C3 C14 1H12 2H12 CONECT C14 3 C12 C15 C19 CONECT C15 3 C14 C16 1H15 CONECT C16 3 C15 C17 1H16 CONECT C17 3 C16 C18 1H17 CONECT C18 3 C17 C19 1H18 CONECT C19 3 C14 C18 1H19 CONECT C11 3 C3 N20 O13 CONECT N20 3 C11 H2 C21 CONECT C21 4 N20 C23 C22 1H21 CONECT C23 4 C21 C24 1H23 2H23 CONECT C24 4 C23 C29 1H24 2H24 CONECT C29 3 C24 C30 C34 CONECT C30 3 C29 C31 1H30 CONECT C31 3 C30 C32 1H31 CONECT C32 3 C31 C33 1H32 CONECT C33 3 C32 C34 1H33 CONECT C34 3 C29 C33 1H34 CONECT C25 4 S26 C22 1H25 2H25 CONECT S26 4 C25 C35 O36 O35 CONECT C35 3 S26 C36 C40 CONECT C36 3 C35 C37 1H36 CONECT C37 3 C36 C38 2H37 CONECT C38 3 C37 C39 1H38 CONECT C39 3 C38 C40 1H39 CONECT C40 3 C35 C39 1H40 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 1H5 2H5 CONECT C6 4 C5 O7 1H6 2H6 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 1H8 2H8 CONECT C9 4 N4 C8 1H9 2H9 CONECT C22 4 C21 C25 1H22 2H22 CONECT H1 1 N1 CONECT H2 1 N20 CONECT 1H36 1 C36 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 1H39 1 C39 CONECT 1H40 1 C40 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H30 1 C30 CONECT 1H31 1 C31 CONECT 1H32 1 C32 CONECT 1H33 1 C33 CONECT 1H34 1 C34 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H19 1 C19 CONECT 1H18 1 C18 CONECT 1H17 1 C17 CONECT 1H16 1 C16 CONECT 1H15 1 C15 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H21 1 C21 CONECT 1H3 1 C3 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 1H2 CONECT C3 3 C2 C4 1H3 CONECT C4 3 C3 C5 1H4 CONECT C5 3 C4 C6 1H5 CONECT C6 3 C1 C5 1H6 CONECT C7 4 C1 O1 1H7 2H7 CONECT O1 2 C7 C8 CONECT C8 3 O1 O2 N1 CONECT O2 1 C8 CONECT N1 3 C8 C9 1HN1 CONECT C9 4 N1 C10 C17 1H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 1H12 CONECT C13 3 C12 C14 1H13 CONECT C14 3 C13 C15 1H14 CONECT C15 3 C14 C16 1H15 CONECT C16 3 C11 C15 1H16 CONECT C17 3 C9 O3 N2 CONECT O3 1 C17 CONECT N2 3 C17 C18 1HN2 CONECT C18 4 N2 C19 C27 1H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 1H22 CONECT C23 3 C22 C24 1H23 CONECT C24 3 C23 C25 1H24 CONECT C25 3 C24 C26 1H25 CONECT C26 3 C21 C25 1H26 CONECT C28 4 S1 C27 1H28 2H28 CONECT S1 4 C28 O4 O5 C29 CONECT O4 1 S1 CONECT O5 1 S1 CONECT C29 4 S1 C30 1H29 2H29 CONECT C30 3 C29 C31 C35 CONECT C31 3 C30 C32 1H31 CONECT C32 3 C31 C33 1H32 CONECT C33 3 C32 C34 1H33 CONECT C34 3 C33 C35 1H34 CONECT C35 3 C30 C34 1H35 CONECT C27 4 C18 C28 1H27 2H27 CONECT 1H6 1 C6 CONECT 1H5 1 C5 CONECT 1H4 1 C4 CONECT 1H3 1 C3 CONECT 1H2 1 C2 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1HN1 1 N1 CONECT 1H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H12 1 C12 CONECT 1H13 1 C13 CONECT 1H14 1 C14 CONECT 1H15 1 C15 CONECT 1H16 1 C16 CONECT 1HN2 1 N2 CONECT 1H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H22 1 C22 CONECT 1H23 1 C23 CONECT 1H24 1 C24 CONECT 1H25 1 C25 CONECT 1H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H31 1 C31 CONECT 1H32 1 C32 CONECT 1H33 1 C33 CONECT 1H34 1 C34 CONECT 1H35 1 C35 END HET VS2 81 HETNAM VS2 3-[N-[BENZYLOXYCARBONYL]-PHENYLALANINYL-AMINO]-5- HETNAM 2 VS2 PHENYL-PENTANE-1-SULFONYLMETHYLBENZENE FORMUL VS2 C35 H38 N2 O5 S1 RESIDUE VS3 81 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 1H2 CONECT C3 3 C2 C4 1H3 CONECT C4 3 C3 C5 1H4 CONECT C5 3 C4 C6 1H5 CONECT C6 3 C1 C5 1H6 CONECT C7 4 C1 O1 1H7 2H7 CONECT O1 2 C7 C8 CONECT C8 3 O1 O2 N1 CONECT O2 1 C8 CONECT N1 3 C8 C9 1HN1 CONECT C9 4 N1 C10 C17 1H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 1H12 CONECT C13 3 C12 C14 1H13 CONECT C14 3 C13 C15 1H14 CONECT C15 3 C14 C16 1H15 CONECT C16 3 C11 C15 1H16 CONECT C17 3 C9 O3 N2 CONECT O3 1 C17 CONECT N2 3 C17 C18 1HN2 CONECT C18 4 N2 C19 C27 1H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 1H22 CONECT C23 3 C22 C24 1H23 CONECT C24 3 C23 C25 1H24 CONECT C25 3 C24 C26 1H25 CONECT C26 3 C21 C25 1H26 CONECT C28 4 S1 C27 1H28 2H28 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 1H31 CONECT C32 3 C31 C33 1H32 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 1H34 CONECT C35 3 C30 C34 1H35 CONECT C27 4 C18 C28 1H27 2H27 CONECT 1H6 1 C6 CONECT 1H5 1 C5 CONECT 1H4 1 C4 CONECT 1H3 1 C3 CONECT 1H2 1 C2 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1HN1 1 N1 CONECT 1H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H12 1 C12 CONECT 1H13 1 C13 CONECT 1H14 1 C14 CONECT 1H15 1 C15 CONECT 1H16 1 C16 CONECT 1HN2 1 N2 CONECT 1H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H22 1 C22 CONECT 1H23 1 C23 CONECT 1H24 1 C24 CONECT 1H25 1 C25 CONECT 1H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H31 1 C31 CONECT 1H32 1 C32 CONECT 1H34 1 C34 CONECT 1H35 1 C35 END HET VS3 81 HETNAM VS3 3-[N-[BENZYLOXYCARBONYL]-PHENYLALANINYL-AMINO]-5- HETNAM 2 VS3 PHENYL-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 1H39 2H39 CONECT C40 4 C39 N4 1H40 2H40 CONECT N4 3 C40 C33 C49 CONECT C33 4 N4 1H33 2H33 3H33 CONECT C49 4 N4 C48 1H49 2H49 CONECT C48 4 N3 C49 1H48 2H48 CONECT O2 1 C8 CONECT N1 3 C8 C9 1HN1 CONECT C9 4 N1 C10 C17 1H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 1H12 CONECT C13 3 C12 C14 1H13 CONECT C14 3 C13 C15 1H14 CONECT C15 3 C14 C16 1H15 CONECT C16 3 C11 C15 1H16 CONECT C17 3 C9 O3 N2 CONECT O3 1 C17 CONECT N2 3 C17 C18 1HN2 CONECT C18 4 N2 C19 C27 1H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 1H22 CONECT C23 3 C22 C24 1H23 CONECT C24 3 C23 C25 1H24 CONECT C25 3 C24 C26 1H25 CONECT C26 3 C21 C25 1H26 CONECT C28 4 S1 C27 1H28 2H28 CONECT S1 4 C28 N5 O4 O5 CONECT N5 3 S1 O6 1HN5 CONECT O6 2 N5 C34 CONECT C34 4 O6 C41 1H34 2H34 CONECT C41 3 C34 C42 C46 CONECT C42 3 C41 C43 1H42 CONECT C43 3 C42 C44 1H43 CONECT C44 3 C43 C45 1H44 CONECT C45 3 C44 C46 1H45 CONECT C46 3 C41 C45 1H46 CONECT O4 1 S1 CONECT O5 1 S1 CONECT C27 4 C18 C28 1H27 2H27 CONECT 1H12 1 C12 CONECT 1H13 1 C13 CONECT 1H14 1 C14 CONECT 1H15 1 C15 CONECT 1H16 1 C16 CONECT 1HN2 1 N2 CONECT 1H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H22 1 C22 CONECT 1H23 1 C23 CONECT 1H24 1 C24 CONECT 1H25 1 C25 CONECT 1H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H45 1 C45 CONECT 1H46 1 C46 CONECT 1H44 1 C44 CONECT 1H43 1 C43 CONECT 1H42 1 C42 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT 1HN1 1 N1 CONECT 1H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1HN5 1 N5 END HET VS4 87 HETNAM VS4 3-[[N-[4-METHYL-PIPERAZINYL]CARBONYL]-PHENYLALANINYL- HETNAM 2 VS4 AMINO]-5-PHENYL-PENTANE-1-SULFONIC ACID BENZYLOXY-AMIDE FORMUL VS4 C33 H43 N5 O5 S1 RESIDUE VSC 79 CONECT C1 4 C9 C2 1H1 2H1 CONECT C9 4 C1 C32 N10 1H9 CONECT C32 4 C9 C33 1H32 2H32 CONECT C33 4 C32 S34 1H33 2H33 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 1H13 CONECT N21 3 C13 C22 H21 CONECT C22 3 N21 O24 O23 CONECT O24 2 C22 C25 CONECT C25 4 O24 C26 1H25 2H25 CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 1H27 CONECT C28 3 C27 C29 1H28 CONECT C29 3 C28 C30 1H29 CONECT C30 3 C29 C31 1H30 CONECT C31 3 C26 C30 1H31 CONECT O23 1 C22 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 1H16 CONECT C17 3 C16 C18 1H17 CONECT C18 3 C17 C19 1H18 CONECT C19 3 C18 C20 1H19 CONECT C20 3 C15 C19 1H20 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 1H4 CONECT C5 3 C4 C6 1H5 CONECT C6 3 C5 C7 1H6 CONECT C7 3 C6 C8 1H7 CONECT C8 3 C3 C7 1H8 CONECT C36 3 O35 C37 C41 CONECT C37 3 C36 1H37 C38 CONECT C38 3 C37 1H38 C39 CONECT C39 3 C38 C40 1H39 CONECT C40 3 C39 C41 1H40 CONECT C41 3 C36 C40 1H41 CONECT 1H31 1 C31 CONECT 1H30 1 C30 CONECT 1H29 1 C29 CONECT 1H28 1 C28 CONECT 1H27 1 C27 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H21 1 N21 CONECT 1H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H20 1 C20 CONECT 1H19 1 C19 CONECT 1H18 1 C18 CONECT 1H17 1 C17 CONECT 1H16 1 C16 CONECT H10 1 N10 CONECT 1H9 1 C9 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H4 1 C4 CONECT 1H5 1 C5 CONECT 1H6 1 C6 CONECT 1H7 1 C7 CONECT 1H8 1 C8 CONECT 1H37 1 C37 CONECT 1H38 1 C38 CONECT 1H39 1 C39 CONECT 1H40 1 C40 CONECT 1H41 1 C41 END HET VSC 79 HETSYN VSC WRR-204 HETNAM VSC N-[N'-BENZYLOXYCARBONYL-PHENYLALANINYL]-3-AMINO-5- HETNAM 2 VSC PHENYL-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 1H4 2H4 CONECT O8 1 S2 CONECT O9 1 S2 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 END HET VSO 10 HETNAM VSO VINYLSULPHONIC ACID FORMUL VSO C2 H4 O3 S1 RESIDUE VTQ 82 CONECT O3 2 H3 C9 CONECT C9 4 O3 C14 C11 C15 CONECT C14 4 C9 1H14 2H14 3H14 CONECT C11 4 C9 C10 1H11 2H11 CONECT C10 4 C11 C3 1H10 2H10 CONECT C3 3 C10 C2 C4 CONECT C2 3 C3 C8 C7 CONECT C8 4 C2 1H8C 2H8C 3H8C CONECT C4 3 C3 O1 C5 CONECT O1 1 C4 CONECT C5 3 C4 C12 C6 CONECT C12 4 C5 1H12 2H12 3H12 CONECT C6 3 C5 C13 C7 CONECT C13 4 C6 1H13 2H13 3H13 CONECT C7 3 C2 C6 O2 CONECT O2 1 C7 CONECT C15 4 C9 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 1H19 2H19 3H19 CONECT C20 4 C18 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C1 C24 H23 CONECT C1 4 C23 1H1C 2H1C 3H1C CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C28 C29 H27 CONECT C28 4 C27 1H28 2H28 3H28 CONECT C29 4 C27 1H29 2H29 3H29 CONECT H3 1 O3 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 3H8C 1 C8 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H23 1 C23 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 3H1C 1 C1 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 END HET VTQ 82 HETNAM VTQ RRR-ALPHA-TOCOPHERYLQUINONE FORMUL VTQ C29 H50 O3 RESIDUE VX 14 CONECT P1 3 O1 O2 C1 CONECT O1 1 P1 CONECT O2 2 P1 C2 CONECT C1 4 P1 1H 2H 3H CONECT C2 4 O2 C3 1H2 2H2 CONECT C3 4 C2 1H3 2H3 3H3 CONECT 1H 1 C1 CONECT 2H 1 C1 CONECT 3H 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 END HET VX 14 HETNAM VX O-ETHYLMETHYLPHOSPHONIC ACID ESTER GROUP FORMUL VX C3 H8 O2 P1 RESIDUE VX6 61 CONECT N1 3 C6 C7 C2 CONECT C2 4 N1 1H2 2H2 C3 CONECT C3 4 C2 N4 1H3 2H3 CONECT N4 3 C3 C8 C5 CONECT C5 4 N4 1H5 2H5 C6 CONECT C6 4 N1 C5 1H6 2H6 CONECT C7 4 N1 1H7 2H7 3H7 CONECT C8 3 N4 C9 N13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N14 N11 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 1H21 2H21 3H21 CONECT S23 2 C12 C24 CONECT C24 3 S23 C29 C25 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 H30 C31 CONECT C31 3 N30 O32 C33 CONECT O32 1 C31 CONECT C33 4 C31 H33 C35 C34 CONECT C34 4 C33 C35 1H34 2H34 CONECT C35 4 C33 C34 1H35 2H35 CONECT H20 1 N20 CONECT H17 1 C17 CONECT H14 1 N14 CONECT H9 1 C9 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H30 1 N30 CONECT H33 1 C33 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT H26 1 C26 CONECT H25 1 C25 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 END HET VX6 61 HETNAM VX6 CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL-PIPERAZIN- HETNAM 2 VX6 1-YL)-6-(5-METHYL-2H-PYRAZOL-3-YLAMINO)-PYRIMIDIN-2- HETNAM 3 VX6 YLSULFANYL]-PHENYL}-AMIDE FORMUL VX6 C23 H28 N8 O1 S1 RESIDUE VXA 7 CONECT P1 3 O1 O2 C1 CONECT O1 1 P1 CONECT O2 1 P1 CONECT C1 4 P1 1H1 2H1 3H1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 END HET VXA 7 HETNAM VXA METHYLPHOSPHONIC ACID ESTER GROUP FORMUL VXA C1 H3 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 C8 O5 CONECT O5 2 C1 C4 CONECT C6 4 C1 C7 1H6 2H6 CONECT C7 4 C6 1H7 2H7 3H7 CONECT C8 3 C4 C9 H8 CONECT C9 3 C8 S10 C13 CONECT S10 2 C9 C11 CONECT C11 3 S10 N14 N12 CONECT N12 2 C11 C13 CONECT C13 3 C9 N12 O28 CONECT N14 3 C11 C15 HN14 CONECT C15 4 N14 C17 C16 H15 CONECT C16 3 C15 C26 C22 CONECT C17 3 C15 N21 N18 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 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- HETNAM 2 VXR FLUOROPHENYL)(1H-TETRAZOL-5-YL)METHYL]AMINO}-1,3- HETNAM 3 VXR THIAZOL-4(5H)-ONE FORMUL VXR C18 H15 N6 O2 F1 S1 RESIDUE W 1 CONECT W 0 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 1HM3 2HM3 3HM3 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C 1H1C 2H1C CONECT C2C 4 C1C C3C 1H2C 2H2C CONECT C3C 4 C2C O1B 1H3C 2H3C CONECT O1B 2 C3C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B CM2 C3B CONECT CM2 4 C2B 1HM2 2HM2 3HM2 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 1HM6 2HM6 3HM6 CONECT C2A 3 C4B N1A N3A CONECT N1A 2 C2A N5A CONECT N3A 2 C2A N4A CONECT N4A 3 N3A N5A CM4 CONECT CM4 4 N4A 1HM4 2HM4 3HM4 CONECT N5A 2 N1A N4A CONECT 1HM3 1 CM3 CONECT 2HM3 1 CM3 CONECT 3HM3 1 CM3 CONECT H4 1 C4 CONECT 1H1C 1 C1C CONECT 2H1C 1 C1C CONECT 1H2C 1 C2C CONECT 2H2C 1 C2C CONECT 1H3C 1 C3C CONECT 2H3C 1 C3C CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT 1HM6 1 CM6 CONECT 2HM6 1 CM6 CONECT 3HM6 1 CM6 CONECT 1HM4 1 CM4 CONECT 2HM4 1 CM4 CONECT 3HM4 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 1HM3 2HM3 3HM3 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C 1H1C 2H1C CONECT C2C 4 C1C C3C 1H2C 2H2C CONECT C3C 4 C2C O1B 1H3C 2H3C CONECT O1B 2 C3C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B CM2 C3B CONECT CM2 4 C2B 1HM2 2HM2 3HM2 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 1HM6 2HM6 3HM6 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 3HM4 2HM4 1HM4 CONECT N5A 2 N1A C4A CONECT 3HM3 1 CM3 CONECT 2HM3 1 CM3 CONECT 1HM3 1 CM3 CONECT H4 1 C4 CONECT 2H1C 1 C1C CONECT 1H1C 1 C1C CONECT 2H2C 1 C2C CONECT 1H2C 1 C2C CONECT 2H3C 1 C3C CONECT 1H3C 1 C3C CONECT 3HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 1HM2 1 CM2 CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT 3HM6 1 CM6 CONECT 2HM6 1 CM6 CONECT 1HM6 1 CM6 CONECT 3HM4 1 CM4 CONECT 2HM4 1 CM4 CONECT 1HM4 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 3HM3 2HM3 1HM3 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C 2H1C 1H1C CONECT C2C 4 C1C C3C 2H2C 1H2C CONECT C3C 4 C2C O1B 2H3C 1H3C CONECT O1B 2 C3C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B CM2 C3B CONECT CM2 4 C2B 3HM2 2HM2 1HM2 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 3HM6 2HM6 1HM6 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 3HM4 2HM4 1HM4 CONECT O5A 2 C1A C4A CONECT 3HM3 1 CM3 CONECT 2HM3 1 CM3 CONECT 1HM3 1 CM3 CONECT H4 1 C4 CONECT 2H1C 1 C1C CONECT 1H1C 1 C1C CONECT 2H2C 1 C2C CONECT 1H2C 1 C2C CONECT 2H3C 1 C3C CONECT 1H3C 1 C3C CONECT 3HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 1HM2 1 CM2 CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT 3HM6 1 CM6 CONECT 2HM6 1 CM6 CONECT 1HM6 1 CM6 CONECT H1A 1 C1A CONECT 3HM4 1 CM4 CONECT 2HM4 1 CM4 CONECT 1HM4 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 42 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 N14 H2 CONECT C3 4 C2 C4 1H3C 2H3C CONECT C4 4 C3 C7 1H4C 2H4C CONECT C7 4 C4 C10 1H7C 2H7C 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 1H14 2H14 CONECT O15 1 C10 CONECT C16 4 C12 S17 1H16 2H16 CONECT S17 1 C16 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 1H32 2H32 3H32 CONECT O42 1 C31 CONECT O43 2 C31 H43 CONECT H2 1 C2 CONECT H19 1 O19 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 1H14 1 N14 CONECT 2H14 1 N14 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT H11 1 N11 CONECT H12 1 C12 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H29 1 N29 CONECT H30 1 C30 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT H43 1 O43 END HET W05 42 HETNAM W05 DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-D-ALANINE FORMUL W05 C12 H20 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 1HM3 2HM3 3HM3 CONECT C4 3 C3 C5 1H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C 1H1C 2H1C CONECT C2C 4 C1C C3C 1H2C 2H2C CONECT C3C 4 C2C O1B 1H3C 2H3C CONECT O1B 2 C3C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B CM2 C3B CONECT CM2 4 C2B 1HM2 2HM2 3HM2 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 1HM6 2HM6 3HM6 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 1HM3 1 CM3 CONECT 2HM3 1 CM3 CONECT 3HM3 1 CM3 CONECT 1H4 1 C4 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT 1HM6 1 CM6 CONECT 2HM6 1 CM6 CONECT 3HM6 1 CM6 CONECT 1H3C 1 C3C CONECT 2H3C 1 C3C CONECT 1H2C 1 C2C CONECT 2H2C 1 C2C CONECT 1H1C 1 C1C CONECT 2H1C 1 C1C CONECT H5B 1 C5B CONECT H3B 1 C3B 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 N3 O3 F3 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 1H25 2H25 CONECT N11 3 C12 C10 H11 CONECT C10 3 N11 O15 C7 CONECT O15 1 C10 CONECT C7 4 C10 C4 1H7C 2H7C CONECT C4 4 C7 C3 1H4C 2H4C CONECT C3 4 C4 C2 1H3C 2H3C CONECT C2 4 C3 N14 C1 H2 CONECT N14 3 C2 1H14 2H14 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 1H37 2H37 CONECT C33 4 C32 1H33 2H33 3H33 CONECT O31 2 C37 H31 CONECT HS 1 S17 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT H43 1 O43 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H12 1 C12 CONECT H11 1 N11 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT H2 1 C2 CONECT 1H14 1 N14 CONECT 2H14 1 N14 CONECT H19 1 O19 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT H31 1 O31 END HET W2X 50 HETNAM W2X N~6~-[(1R)-1-({[(1R,2R)-1-CARBOXY-3-HYDROXY-2- HETNAM 2 W2X METHYLPROPYL]OXY}CARBONYL)-2-MERCAPTOPROP-2-EN-1-YL]- HETNAM 3 W2X 6-OXO-L-LYSINE 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 1H31 2H31 3H31 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C 1H1C 2H1C CONECT C2C 4 C1C C3C 1H2C 2H2C CONECT C3C 4 C2C C4C 1H3C 2H3C CONECT C4C 4 C3C C5C 1H4C 2H4C CONECT C5C 4 C4C O1B 1H5C 2H5C 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 1H4A 2H4A CONECT C5A 4 C4A O1A 1H5A 2H5A CONECT O1A 2 C2A C5A CONECT H4 1 C4 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H1C 1 C1C CONECT 2H1C 1 C1C CONECT 1H2C 1 C2C CONECT 2H2C 1 C2C CONECT 1H3C 1 C3C CONECT 2H3C 1 C3C CONECT 1H4C 1 C4C CONECT 2H4C 1 C4C CONECT 1H5C 1 C5C CONECT 2H5C 1 C5C CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A END HET W33 45 HETSYN W33 COMPOUND VII HETNAM W33 5-(5-(6-CHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY) HETNAM 2 W33 PENTYL)-3-METHYL ISOXAZOLE FORMUL W33 C18 H21 N2 O3 CL1 RESIDUE W35 45 CONECT O1 2 N2 C5 CONECT N2 2 O1 C3 CONECT C3 3 N2 C31 C4 CONECT C31 4 C3 1H31 2H31 3H31 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C 1H1C 2H1C CONECT C2C 4 C1C C3C 1H2C 2H2C CONECT C3C 4 C2C C4C 1H3C 2H3C CONECT C4C 4 C3C C5C 1H4C 2H4C CONECT C5C 4 C4C O1B 1H5C 2H5C 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 1H4A 2H4A CONECT C5A 4 C4A O1A 1H5A 2H5A CONECT O1A 2 C2A C5A CONECT H4 1 C4 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H1C 1 C1C CONECT 2H1C 1 C1C CONECT 1H2C 1 C2C CONECT 2H2C 1 C2C CONECT 1H3C 1 C3C CONECT 2H3C 1 C3C CONECT 1H4C 1 C4C CONECT 2H4C 1 C4C CONECT 1H5C 1 C5C CONECT 2H5C 1 C5C CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 1H5A 1 C5A CONECT 2H5A 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- HETNAM 2 W35 METHYL ISOXAZOLE FORMUL W35 C18 H22 N2 O3 RESIDUE W37 58 CONECT C3A 3 C2A 1H3A 2H3A CONECT C2A 3 C3A C1A H2A CONECT C1A 4 C2A N1 1H1A 2H1A CONECT N1 3 C1A C1B C1E CONECT C1B 4 N1 C2B 1H1B 2H1B CONECT C2B 4 C1B C3B 1H2B 2H2B CONECT C3B 4 C2B C4B 1H3B 2H3B CONECT C4B 4 C3B C5B 1H4B 2H4B CONECT C5B 4 C4B C6B 1H5B 2H5B CONECT C6B 4 C5B O 1H6B 2H6B 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 1H1F 2H1F 3H1F CONECT 1H3A 1 C3A CONECT 2H3A 1 C3A CONECT H2A 1 C2A CONECT 1H1A 1 C1A CONECT 2H1A 1 C1A CONECT 1H1B 1 C1B CONECT 2H1B 1 C1B CONECT 1H1F 1 C1E CONECT 2H1F 1 C1E CONECT 3H1F 1 C1E CONECT 1H2B 1 C2B CONECT 2H2B 1 C2B CONECT 1H3B 1 C3B CONECT 2H3B 1 C3B CONECT 1H4B 1 C4B CONECT 2H4B 1 C4B CONECT 1H5B 1 C5B CONECT 2H5B 1 C5B CONECT 1H6B 1 C6B CONECT 2H6B 1 C6B CONECT H30 1 C3C CONECT H40 1 C4C CONECT H7C 1 C7C CONECT H5C 1 C5C CONECT H7P 1 C8C CONECT H6D 1 C2D CONECT H2D 1 C6D CONECT H5D 1 C3D CONECT H3D 1 C5D END HET W37 58 HETNAM W37 N-(6-{[1-(4-BROMOPHENYL)ISOQUINOLIN-6-YL]OXY}HEXYL)-N- HETNAM 2 W37 METHYLPROP-2-EN-1-AMINE FORMUL W37 C25 H29 N2 O1 BR1 RESIDUE W42 57 CONECT O1D 2 C2D 1HOD CONECT C2D 4 O1D C3D 1H2D 2H2D CONECT C3D 4 C2D O4D 1H3D 2H3D CONECT O4D 2 C3D C5D CONECT C5D 4 O4D O6D 1H5D 2H5D CONECT O6D 2 C5D C31 CONECT O1 2 C5 N2 CONECT N2 2 O1 C3 CONECT C3 3 N2 C31 C4 CONECT C31 4 O6D C3 1H31 2H31 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C 1H1C 2H1C CONECT C2C 4 C1C C3C 1H2C 2H2C CONECT C3C 4 C2C C4C 1H3C 2H3C CONECT C4C 4 C3C C5C 1H4C 2H4C CONECT C5C 4 C4C O1B 1H5C 2H5C 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 O1A N3A CONECT N3A 2 C2A C4A CONECT C4A 4 N3A C5A 1H4A 2H4A CONECT C5A 4 C4A O1A 1H5A 2H5A CONECT O1A 2 C2A C5A CONECT 1HOD 1 O1D CONECT 1H2D 1 C2D CONECT 2H2D 1 C2D CONECT 1H3D 1 C3D CONECT 2H3D 1 C3D CONECT 1H5D 1 C5D CONECT 2H5D 1 C5D CONECT H4 1 C4 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H1C 1 C1C CONECT 2H1C 1 C1C CONECT 1H2C 1 C2C CONECT 2H2C 1 C2C CONECT 1H3C 1 C3C CONECT 2H3C 1 C3C CONECT 1H4C 1 C4C CONECT 2H4C 1 C4C CONECT 1H5C 1 C5C CONECT 2H5C 1 C5C CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 1H5A 1 C5A CONECT 2H5A 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) HETNAM 2 W42 PENTYL)-3-(HYDROXYETHYL OXYMETHYLENEOXYMETHYL) HETNAM 3 W42 ISOXAZOLE FORMUL W42 C21 H26 N2 O6 CL2 RESIDUE W43 54 CONECT O1 2 N2 C5 CONECT N2 2 O1 C3 CONECT C3 3 N2 C31 C4 CONECT C31 4 C3 1H31 2H31 3H31 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C 1H1C 2H1C CONECT C2C 4 C1C C3C 1H2C 2H2C CONECT C3C 4 C2C C4C 1H3C 2H3C CONECT C4C 4 C3C C5C 1H4C 2H4C CONECT C5C 4 C4C C6C 1H5C 2H5C CONECT C6C 4 C5C C7C 1H6C 2H6C CONECT C7C 4 C6C O1B 1H7C 2H7C 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 1HM1 2HM1 3HM1 CONECT C5A 4 C4A O1A 1H5A 2H5A CONECT O1A 2 C2A C5A CONECT H4 1 C4 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H1C 1 C1C CONECT 2H1C 1 C1C CONECT 1H2C 1 C2C CONECT 2H2C 1 C2C CONECT 1H3C 1 C3C CONECT 2H3C 1 C3C CONECT 1H4C 1 C4C CONECT 2H4C 1 C4C CONECT 1H5C 1 C5C CONECT 2H5C 1 C5C CONECT 1H6C 1 C6C CONECT 2H6C 1 C6C CONECT 1H7C 1 C7C CONECT 2H7C 1 C7C CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H4A 1 C4A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 1HM1 1 CM1 CONECT 2HM1 1 CM1 CONECT 3HM1 1 CM1 END HET W43 54 HETSYN W43 COMPOUND II(R/S) HETNAM W43 5-(7-(6-CHLORO-4-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY) HETNAM 2 W43 HEPTYL)-3-METHYL ISOXAZOLE FORMUL W43 C21 H27 N2 O3 CL1 RESIDUE W54 45 CONECT C31 4 C3 1H31 2H31 3H31 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 1H1C 2H1C CONECT C2C 4 C1C C3C 1H2C 2H2C CONECT C3C 4 C2C C4C 1H3C 2H3C CONECT C4C 4 C3C C5C 1H4C 2H4C CONECT C5C 4 C4C O1B 1H5C 2H5C 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 C2A C5B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B CL2 CONECT CL2 1 C6B CONECT C2A 3 C4B O1A N3A CONECT N3A 2 C2A C4A CONECT C4A 4 N3A C5A 1H4A 2H4A CONECT C5A 4 C4A O1A 1H5A 2H5A CONECT O1A 2 C2A C5A CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT H4 1 C4 CONECT 1H1C 1 C1C CONECT 2H1C 1 C1C CONECT 1H2C 1 C2C CONECT 2H2C 1 C2C CONECT 1H3C 1 C3C CONECT 2H3C 1 C3C CONECT 1H4C 1 C4C CONECT 2H4C 1 C4C CONECT 1H5C 1 C5C CONECT 2H5C 1 C5C CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A END HET W54 45 HETSYN W54 WIN54954 HETNAM W54 5-(5-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLY)PHENOXY) HETNAM 2 W54 PENTYL)-3-METHYL ISOXAZOLE FORMUL W54 C18 H20 N2 O3 CL2 RESIDUE W56 48 CONECT O1 2 N2 C5 CONECT N2 2 O1 C3 CONECT C3 3 N2 C31 C4 CONECT C31 4 C3 1H31 2H31 3H31 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C 1H1C 2H1C CONECT C2C 4 C1C C3C 1H2C 2H2C CONECT C3C 4 C2C C4C 1H3C 2H3C CONECT C4C 4 C3C C5C 1H4C 2H4C CONECT C5C 4 C4C O1B 1H5C 2H5C 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 1HM1 2HM1 3HM1 CONECT C5A 4 C4A O1A 1H5A 2H5A CONECT O1A 2 C2A C5A CONECT H4 1 C4 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H1C 1 C1C CONECT 2H1C 1 C1C CONECT 1H2C 1 C2C CONECT 2H2C 1 C2C CONECT 1H3C 1 C3C CONECT 2H3C 1 C3C CONECT 1H4C 1 C4C CONECT 2H4C 1 C4C CONECT 1H5C 1 C5C CONECT 2H5C 1 C5C CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H4A 1 C4A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 1HM1 1 CM1 CONECT 2HM1 1 CM1 CONECT 3HM1 1 CM1 END HET W56 48 HETSYN W56 COMPOUND V(S) HETNAM W56 5-(5-(4-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)PENTYL)- HETNAM 2 W56 3-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 1H31 2H31 3H31 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C 1H1C 2H1C CONECT C2C 4 C1C C3C 1H2C 2H2C CONECT C3C 4 C2C C4C 1H3C 2H3C CONECT C4C 4 C3C C5C 1H4C 2H4C CONECT C5C 4 C4C C6C 1H5C 2H5C CONECT C6C 4 C5C C7C 1H6C 2H6C CONECT C7C 4 C6C O1B 1H7C 2H7C 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 1HM1 2HM1 CONECT CM2 4 CM1 1HM2 2HM2 3HM2 CONECT C5A 4 C4A O1A 1H5A 2H5A CONECT O1A 2 C2A C5A CONECT H4 1 C4 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H1C 1 C1C CONECT 2H1C 1 C1C CONECT 1H2C 1 C2C CONECT 2H2C 1 C2C CONECT 1H3C 1 C3C CONECT 2H3C 1 C3C CONECT 1H4C 1 C4C CONECT 2H4C 1 C4C CONECT 1H5C 1 C5C CONECT 2H5C 1 C5C CONECT 1H6C 1 C6C CONECT 2H6C 1 C6C CONECT 1H7C 1 C7C CONECT 2H7C 1 C7C CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H4A 1 C4A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 1HM1 1 CM1 CONECT 2HM1 1 CM1 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 END HET W59 57 HETSYN W59 COMPOUND III(S) HETNAM W59 5-(7-(5-HYDRO-4-ETHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3- HETNAM 2 W59 METHYL 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 1H31 2H31 3H31 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C 1H1C 2H1C CONECT C2C 4 C1C C3C 1H2C 2H2C CONECT C3C 4 C2C C4C 1H3C 2H3C CONECT C4C 4 C3C C5C 1H4C 2H4C CONECT C5C 4 C4C C6C 1H5C 2H5C CONECT C6C 4 C5C C7C 1H6C 2H6C CONECT C7C 4 C6C O1B 1H7C 2H7C 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 1H4A 2H4A CONECT C5A 4 C4A O1A 1H5A 2H5A CONECT O1A 2 C2A C5A CONECT H4 1 C4 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H1C 1 C1C CONECT 2H1C 1 C1C CONECT 1H2C 1 C2C CONECT 2H2C 1 C2C CONECT 1H3C 1 C3C CONECT 2H3C 1 C3C CONECT 1H4C 1 C4C CONECT 2H4C 1 C4C CONECT 1H5C 1 C5C CONECT 2H5C 1 C5C CONECT 1H6C 1 C6C CONECT 2H6C 1 C6C CONECT 1H7C 1 C7C CONECT 2H7C 1 C7C CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A END HET W71 51 HETSYN W71 COMPOUND IV HETNAM W71 5-(7-(4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)HEPTYL)-3- HETNAM 2 W71 METHYL ISOXAZOLE FORMUL W71 C20 H26 N2 O3 RESIDUE W72 42 CONECT C1 4 C2 H1 O1 C5 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H2 O2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 N4 1H3 2H3 CONECT N4 3 C3 C7 C5 CONECT C5 4 C1 N4 H5 C6 CONECT C6 4 C5 1H6 2H6 O6 CONECT O6 2 C6 HO6 CONECT C7 4 N4 C8 1H7 2H7 CONECT C8 4 C7 C9 H8 O8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 C10 O9 H9 CONECT O9 2 C9 HO9 CONECT C10 4 C9 C11 H10 O10 CONECT O10 2 C10 HO10 CONECT C11 4 C10 C12 O11 H11 CONECT O11 2 C11 HO11 CONECT C12 3 C11 O12 O13 CONECT O12 2 C12 HO12 CONECT O13 1 C12 CONECT HO12 1 O12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT HO10 1 O10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO6 1 O6 CONECT HO11 1 O11 CONECT HO9 1 O9 END HET W72 42 HETNAM W72 6-DEOXY-6-[(2R,3R,4R)-3,4-DIHYDROXY-2-(HYDROXYMETHYL) HETNAM 2 W72 PYRROLIDIN-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 1H31 2H31 3H31 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C 1H1C 2H1C CONECT C2C 4 C1C C3C 1H2C 2H2C CONECT C3C 4 C2C C4C 1H3C 2H3C CONECT C4C 4 C3C C5C 1H4C 2H4C CONECT C5C 4 C4C C6C 1H5C 2H5C CONECT C6C 4 C5C C7C 1H6C 2H6C CONECT C7C 4 C6C O1B 1H7C 2H7C 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 1HM1 2HM1 3HM1 CONECT C5A 4 C4A O1A 1H5A 2H5A CONECT O1A 2 C2A C5A CONECT H4 1 C4 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H1C 1 C1C CONECT 2H1C 1 C1C CONECT 1H2C 1 C2C CONECT 2H2C 1 C2C CONECT 1H3C 1 C3C CONECT 2H3C 1 C3C CONECT 1H4C 1 C4C CONECT 2H4C 1 C4C CONECT 1H5C 1 C5C CONECT 2H5C 1 C5C CONECT 1H6C 1 C6C CONECT 2H6C 1 C6C CONECT 1H7C 1 C7C CONECT 2H7C 1 C7C CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H4A 1 C4A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 1HM1 1 CM1 CONECT 2HM1 1 CM1 CONECT 3HM1 1 CM1 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- HETNAM 2 W84 METHYL 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 1H31 2H31 3H31 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C 1H1C 2H1C CONECT C2C 4 C1C C3C 1H2C 2H2C CONECT C3C 4 C2C C4C 1H3C 2H3C CONECT C4C 4 C3C C5C 1H4C 2H4C CONECT C5C 4 C4C C6C 1H5C 2H5C CONECT C6C 4 C5C C7C 1H6C 2H6C CONECT C7C 4 C6C O1B 1H7C 2H7C 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 1HM1 2HM1 3HM1 CONECT C5A 4 C4A O1A 1H5A 2H5A CONECT O1A 2 C2A C5A CONECT H4 1 C4 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H1C 1 C1C CONECT 2H1C 1 C1C CONECT 1H2C 1 C2C CONECT 2H2C 1 C2C CONECT 1H3C 1 C3C CONECT 2H3C 1 C3C CONECT 1H4C 1 C4C CONECT 2H4C 1 C4C CONECT 1H5C 1 C5C CONECT 2H5C 1 C5C CONECT 1H6C 1 C6C CONECT 2H6C 1 C6C CONECT 1H7C 1 C7C CONECT 2H7C 1 C7C CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H4A 1 C4A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 1HM1 1 CM1 CONECT 2HM1 1 CM1 CONECT 3HM1 1 CM1 END HET W8R 54 HETSYN W8R COMPOUND I(R) HETNAM W8R 5-(7-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3- HETNAM 2 W8R METHYL ISOXAZOLE FORMUL W8R C21 H28 N2 O3 RESIDUE W91 39 CONECT C3 3 C31 C4 N2 CONECT C31 4 C3 1H31 2H31 3H31 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 1H1C 2H1C CONECT C2C 4 C1C C3C 1H2C 2H2C CONECT C3C 4 C2C O1B 1H3C 2H3C 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 C2A C5B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B CL1 CONECT CL1 1 C6B CONECT C2A 3 C4B O1A N3A CONECT N3A 2 C2A C4A CONECT C4A 4 N3A C5A 1H4A 2H4A CONECT C5A 4 C4A O1A 1H5A 2H5A CONECT O1A 2 C2A C5A CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT H4 1 C4 CONECT 1H1C 1 C1C CONECT 2H1C 1 C1C CONECT 1H2C 1 C2C CONECT 2H2C 1 C2C CONECT 1H3C 1 C3C CONECT 2H3C 1 C3C CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A END HET W91 39 HETSYN W91 WIN56291 HETNAM W91 5-(3-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY) HETNAM 2 W91 PROPYL)-3-METHYL ISOXAZOLE FORMUL W91 C16 H16 N2 O3 CL2 RESIDUE WAC 59 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N7 C4 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C3 C29 C8 CONECT C8 4 N7 C10 C9 H8 CONECT C9 4 C4 C8 C13 H9 CONECT C10 4 C8 C16 N11 H10 CONECT N11 3 C10 C12 C19 CONECT C12 4 N11 C13 1H12 2H12 CONECT C13 3 C9 C12 O46 CONECT C16 4 C10 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 N11 C18 1H19 2H19 CONECT C29 4 N7 C30 1H29 2H29 CONECT C30 4 C29 C33 1H30 2H30 CONECT C33 4 C30 N36 1H33 2H33 CONECT N36 3 C33 S39 H36 CONECT S39 4 N36 C40 O44 O45 CONECT C40 4 S39 C41 C42 H40 CONECT C41 4 C40 1H41 2H41 3H41 CONECT C42 4 C40 1H42 2H42 3H42 CONECT O44 1 S39 CONECT O45 1 S39 CONECT O46 1 C13 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 CONECT H40 1 C40 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 CONECT H36 1 N36 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H9 1 C9 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H10 1 C10 CONECT H8 1 C8 END HET WAC 59 HETNAM WAC N-{3-[(7AR,12AS,12BS)-7-OXO-1,3,4,6,7,7A,12A,12B- HETNAM 2 WAC OCTAHYDROINDOLO[2,3-A]QUINOLIZIN-12(2H)-YL]PROPYL} HETNAM 3 WAC PROPANE-2-SULFONAMIDE 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 N34 N4 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N12 C8 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 H13 C14 CONECT C14 3 N13 C19 C15 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 1H20 2H20 3H20 CONECT CL24 1 C16 CONECT N34 3 C3 C39 C35 CONECT C35 4 N34 1H35 2H35 C36 CONECT C36 4 C35 N37 1H36 2H36 CONECT N37 3 C36 C48 C38 CONECT C38 4 N37 1H38 2H38 C39 CONECT C39 4 N34 C38 1H39 2H39 CONECT C48 4 N37 C49 1H48 2H48 CONECT C49 4 C48 N52 1H49 2H49 CONECT N52 3 C49 1H52 2H52 CONECT 1H52 1 N52 CONECT 2H52 1 N52 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H13 1 N13 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H15 1 C15 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 END HET WAI 56 HETNAM WAI 4-{2-[4-(2-AMINOETHYL)PIPERAZIN-1-YL]PYRIDIN-4-YL}-N- HETNAM 2 WAI (3-CHLORO-4-METHYLPHENYL)PYRIMIDIN-2-AMINE FORMUL WAI C22 H26 N7 CL1 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 HK 1 CK CONECT HL 1 CM CONECT HJ 1 CJ CONECT HI 1 CI CONECT HD1 1 CD CONECT HD2 1 CD 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- HETNAM 2 WAY YLMETHYL-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 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 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 1H29 2H29 CONECT C30 4 C29 O31 1H30 2H30 CONECT O31 2 C30 C32 CONECT C32 4 O31 C33 1H32 2H32 CONECT C33 4 N28 C32 1H33 2H33 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H10 1 N10 CONECT H12 1 C12 CONECT H27 1 C27 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H22 1 C22 CONECT H24 1 C24 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H32 1 C32 CONECT 2H32 1 C32 END HET WBT 58 HETNAM WBT 3-FLUORO-5-MORPHOLIN-4-YL-N-[1-(2-PYRIDIN-4-YLETHYL)- HETNAM 2 WBT 1H-INDOL-6-YL]BENZAMIDE FORMUL WBT C26 H25 N4 O2 F1 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 1H01 2H01 CONECT H1 1 N1 CONECT H6 1 C6 CONECT H3 1 N3 CONECT 1H01 1 N01 CONECT 2H01 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 3NI FE3 FE4 CONECT S2 3FE1 FE3 FE4 CONECT S3 3NI FE1 FE4 CONECT S4 3NI 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 1+ RESIDUE WIA 25 CONECT C1 4 O1 C2 O5 H1 CONECT CM 4 O1 1HMC 2HMC 3HMC 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 H2 1 C2 CONECT 1HMC 1 CM CONECT 2HMC 1 CM CONECT 3HMC 1 CM 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 W1 6 O5 O7 O14 O21 O52 OP3 CONECT W2 6 O5 O28 O31 O37 O44 OP7 CONECT W3 6 O2 O8 O11 O15 O24 OP2 CONECT W4 6 O2 O29 O34 O38 O47 OP6 CONECT W5 6 O4 O7 O16 O22 O53 OP1 CONECT W6 6 O4 O28 O32 O39 O45 OP5 CONECT W7 6 O1 O9 O13 O15 O25 OP2 CONECT W8 6 O1 O30 O36 O38 O48 OP6 CONECT W9 6 O6 O9 O12 O14 O20 OP3 CONECT W10 6 O6 O30 O35 O37 O43 OP7 CONECT W11 6 O3 O8 O10 O16 O23 OP1 CONECT W12 6 O3 O29 O33 O39 O46 OP5 CONECT W13 6 O33 O34 O40 O42 O51 OP8 CONECT W14 6 O31 O32 O40 O41 O50 OP8 CONECT W15 6 O35 O36 O41 O42 O49 OP8 CONECT W16 6 O10 O11 O17 O19 O54 OP4 CONECT W17 6 O17 O18 O27 O52 O53 OP4 CONECT W18 6 O12 O13 O18 O19 O26 OP4 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 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 W 5 O1 O2 O3 O4 O5 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 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 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 O11 1H10 2H10 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 1H1 2H1 3H1 CONECT CM2 4 C1 1H2 2H2 3H2 CONECT NH1 3 C3 1HH1 2HH1 CONECT NH2 3 C5 1HH2 2HH2 CONECT CL1 1 C13 CONECT CL2 1 C15 CONECT CL3 1 C16 CONECT 1HH1 1 NH1 CONECT 2HH1 1 NH1 CONECT 1HH2 1 NH2 CONECT 2HH2 1 NH2 CONECT 1H1 1 CM1 CONECT 2H1 1 CM1 CONECT 3H1 1 CM1 CONECT 1H2 1 CM2 CONECT 2H2 1 CM2 CONECT 3H2 1 CM2 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H14 1 C14 CONECT H17 1 C17 END HET WRA 42 HETSYN WRA 4,6-DIAMINO-1,2-DIHYDRO-2,2-DIMETHYL-1-[(2,4,5- HETSYN 2 WRA TRICHLOROPHENOXY)PROPYLOXY]-1,3,5-TRIAZINE HETNAM WRA 6,6-DIMETHYL-1-[3-(2,4,5-TRICHLOROPHENOXY)PROPOXY]-1, HETNAM 2 WRA 6-DIHYDRO-1,3,5-TRIAZINE-2,4-DIAMINE FORMUL WRA C14 H18 N5 O2 CL3 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 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 O11 1H10 2H10 CONECT O11 2 C10 C12 CONECT C12 3 O11 C13 C15 CONECT C13 3 C12 C14 1H13 CONECT C14 3 C13 C17 1H14 CONECT C15 3 C12 C16 1H15 CONECT C16 3 C15 C17 1H16 CONECT C17 3 C14 C16 BR CONECT CM1 4 C1 1HM1 2HM1 3HM1 CONECT CM2 4 C1 1HM2 2HM2 3HM2 CONECT NH1 3 C3 1HN1 2HN1 CONECT NH2 3 C5 1HN2 2HN2 CONECT BR 1 C17 CONECT 1H15 1 C15 CONECT 1H16 1 C16 CONECT 1H13 1 C13 CONECT 1H14 1 C14 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1HN2 1 NH2 CONECT 2HN2 1 NH2 CONECT 1HN1 1 NH1 CONECT 2HN1 1 NH1 CONECT 1HM1 1 CM1 CONECT 2HM1 1 CM1 CONECT 3HM1 1 CM1 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 END HET WRB 42 HETSYN WRB BROMO-WR99210 HETNAM WRB 1-[3-(4-BROMO-PHENOXY)-PROPOXY]-6,6-DIMETHYL-1.6- HETNAM 2 WRB DIHYDRO-[1,3,5]TRIAZINE-2,4-DIAMINE FORMUL WRB C14 H20 N5 O2 BR1 RESIDUE WRR 41 CONECT C1 3 C14 C15 C19 CONECT C2 4 C3 C6 C13 2HC CONECT C3 4 C2 C4 1HC3 2HC3 CONECT C4 4 C3 C5 O3 4HC CONECT C5 4 C4 1HC 2HA 3HC CONECT C6 3 C2 C7 C12 CONECT C7 3 C6 C8 7HC CONECT C8 3 C7 C9 8HC CONECT C9 3 C8 C10 9HC CONECT C10 3 C9 C12 1HC0 CONECT C11 3 C13 O1 O2 CONECT C12 3 C6 C10 1HC2 CONECT C13 3 C2 C11 C14 CONECT C14 3 C1 C13 O4 CONECT C15 3 C1 C16 1HC5 CONECT C16 3 C15 C17 1HC6 CONECT C17 3 C16 C18 1HC7 CONECT C18 3 C17 C19 1HC8 CONECT C19 3 C1 C18 O1 CONECT O1 2 C11 C19 CONECT O2 1 C11 CONECT O3 2 C4 3HO CONECT O4 2 C14 4HO CONECT 1HC5 1 C15 CONECT 2HC 1 C2 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 4HC 1 C4 CONECT 1HC 1 C5 CONECT 2HA 1 C5 CONECT 3HC 1 C5 CONECT 3HO 1 O3 CONECT 7HC 1 C7 CONECT 1HC2 1 C12 CONECT 8HC 1 C8 CONECT 9HC 1 C9 CONECT 1HC0 1 C10 CONECT 4HO 1 O4 CONECT 1HC6 1 C16 CONECT 1HC7 1 C17 CONECT 1HC8 1 C18 END HET WRR 41 HETSYN WRR WARFARIN R-(+) HETNAM WRR 4-HYDROXY-3-[(1S,3R)-3-HYDROXY-1-PHENYLBUTYL]-2H- HETNAM 2 WRR CHROMEN-2-ONE FORMUL WRR C19 H18 O4 RESIDUE WRS 41 CONECT C1 3 C14 C15 C19 CONECT C2 4 C3 C6 C13 2HC CONECT C3 4 C2 C4 1HC3 2HC3 CONECT C4 4 C3 C5 O3 4HC CONECT C5 4 C4 1HC 2HA 3HC CONECT C6 3 C2 C7 C12 CONECT C7 3 C6 C8 7HC CONECT C8 3 C7 C9 8HC CONECT C9 3 C8 C10 9HC CONECT C10 3 C9 C12 1HC0 CONECT C11 3 C13 O1 O2 CONECT C12 3 C6 C10 1HC2 CONECT C13 3 C2 C11 C14 CONECT C14 3 C1 C13 O4 CONECT C15 3 C1 C16 1HC5 CONECT C16 3 C15 C17 1HC6 CONECT C17 3 C16 C18 1HC7 CONECT C18 3 C17 C19 1HC8 CONECT C19 3 C1 C18 O1 CONECT O1 2 C11 C19 CONECT O2 1 C11 CONECT O3 2 C4 3HO CONECT O4 2 C14 4HO CONECT 1HC5 1 C15 CONECT 2HC 1 C2 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 4HC 1 C4 CONECT 1HC 1 C5 CONECT 2HA 1 C5 CONECT 3HC 1 C5 CONECT 3HO 1 O3 CONECT 7HC 1 C7 CONECT 1HC2 1 C12 CONECT 8HC 1 C8 CONECT 9HC 1 C9 CONECT 1HC0 1 C10 CONECT 4HO 1 O4 CONECT 1HC6 1 C16 CONECT 1HC7 1 C17 CONECT 1HC8 1 C18 END HET WRS 41 HETSYN WRS WARFARIN S-(-) HETNAM WRS 4-HYDROXY-3-[(1S,3S)-3-HYDROXY-1-PHENYLBUTYL]-2H- HETNAM 2 WRS CHROMEN-2-ONE FORMUL WRS C19 H18 O4 RESIDUE WSK 40 CONECT C0 3 C5 BR2 C1 CONECT N0 3 C12 C7 C3 CONECT O0 2 H13 C13 CONECT C1 3 C0 H1 C2 CONECT N1 3 C14 C15 C16 CONECT C2 3 C1 H2 C3 CONECT C3 3 N0 C2 C4 CONECT C4 3 C3 C6 C5 CONECT C5 3 C0 C4 H3 CONECT C6 3 C4 C11 C7 CONECT C7 3 N0 C6 C8 CONECT C8 3 C7 H4 C9 CONECT C9 3 C8 H5 C10 CONECT C10 3 C9 BR1 C11 CONECT C11 3 C6 C10 H6 CONECT C12 4 N0 C13 H8 H9 CONECT C13 4 O0 C12 H10 C14 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 H10 1 C13 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H4 1 C8 CONECT H5 1 C9 CONECT H6 1 C11 CONECT H3 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 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- HETNAM 2 WSK (DIMETHYLAMINO)PROPAN-2-OL FORMUL WSK C17 H18 N2 O1 BR2 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 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C14 4 C13 C15 1H14 2H14 CONECT C13 4 C12 C14 1H13 2H13 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 N2 1H16 2H16 CONECT N2 3 C16 1HN2 2HN2 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 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 END HET WW7 43 HETNAM WW7 N-(6-AMINOHEXYL)-5-CHLORO-1-NAPHTHALENESULFONAMIDE FORMUL WW7 C16 H21 N2 O2 CL1 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 1H5B 2H5B CONECT C5A 4 C5B C5 1H5A 2H5A CONECT C5 3 C5A C4 S1 CONECT C4 3 C5 C4A N3 CONECT C4A 4 C4 1H4A 2H4A 3H4A 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 1H9C 2H9C CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT C12 4 C10 1H12 2H12 3H12 CONECT N3 3 C4 C2 C35 CONECT C35 4 N3 C5* 1H35 2H35 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* 1H2A 2H2A 3H2A CONECT N3* 2 C2* C4* CONECT C4* 3 C5* N3* N4* CONECT N4* 3 C4* 1H4* 2H4* CONECT 1H5B 1 C5B CONECT 2H5B 1 C5B CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 3H4A 1 C4A CONECT H8 1 C8 CONECT H9 1 O9 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT H6* 1 C6* CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT 1H4* 1 N4* CONECT 2H4* 1 N4* CONECT H1A 1 O1A CONECT H1B 1 O1B CONECT H2B 1 O2B 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 1H2 2H2 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 1H69 2H69 CONECT C70 4 C69 C71 1H70 2H70 CONECT C71 4 C67 C70 1H71 2H71 CONECT C31 3 C3 O32 O33 CONECT O32 1 C31 CONECT O33 2 C31 H33 CONECT H8A 1 O8A CONECT H5 1 C5 CONECT H33 1 O33 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H61 1 C61 CONECT H66 1 C66 CONECT 1H69 1 C69 CONECT 2H69 1 C69 CONECT 1H70 1 C70 CONECT 2H70 1 C70 CONECT 1H71 1 C71 CONECT 2H71 1 C71 END HET WY2 37 HETNAM WY2 (6,7-DIHYDRO-5H-CYCLOPENTA[D]IMIDAZO[2,1-B]THIAZOL-2- HETNAM 2 WY2 YL]-4,7-DIHYDRO[1,4]THIAZEPINE-3,6-DICARBOXYLIC ACID FORMUL WY2 C15 H13 N3 O4 S2 RESIDUE WY4 33 CONECT S1 2 C2 C61 CONECT C2 4 S1 C3 1HC2 2HC2 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 1 C31 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 1H67 2H67 CONECT O68 2 C67 C69 CONECT C69 4 O68 C70 1H69 2H69 CONECT C70 4 N65 C69 1H70 2H70 CONECT HC7 1 C7 CONECT HC5 1 C5 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT H61 1 C61 CONECT H66 1 C66 CONECT 1H67 1 C67 CONECT 2H67 1 C67 CONECT 1H69 1 C69 CONECT 2H69 1 C69 CONECT 1H70 1 C70 CONECT 2H70 1 C70 END HET WY4 33 HETNAM WY4 7-(5,6-DIHYDRO-8H-IMIDAZO[2,1-C][1,4]OXAZIN-2-YL)-6- HETNAM 2 WY4 FORMYL-2,7-DIHYDRO- [1,4]THIAZEPINE-3-CARBOXYLIC ACID FORMUL WY4 C13 H12 N3 O4 S1 RESIDUE X 74 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 1H2* 2H2* 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 1H2 2H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C1 3 C2A C12 O1 CONECT O1 1 C1 CONECT C2A 4 C1 C3 1H2A 2H2A CONECT C3 4 C2A C3A 1H3 2H3 CONECT C3A 3 C3 C4A C12 CONECT C4A 3 C3A C4B C10 CONECT C4B 3 C4A C5B O4 CONECT O4 2 C4B CM CONECT CM 4 O4 1HM 2HM 3HM CONECT C5B 3 C4B C5M H5B CONECT C5M 3 C5B C9B O6A CONECT O6A 2 C5M C6A CONECT C6A 4 O6A C9A O7 H6A CONECT O7 2 C6A C8A CONECT C8A 4 N7 O7 C9 H8A CONECT C9 4 C8A C9A O9 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 C12 O11 CONECT O11 1 C11 CONECT C12 3 C1 C3A C11 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT *HO3 1 O3* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H8 1 C8 CONECT H1 1 N1 CONECT 1H2 1 N2 CONECT 2H2 1 N2 CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM CONECT H5B 1 C5B CONECT H6A 1 C6A CONECT H8A 1 C8A CONECT HO9 1 O9 CONECT H9 1 C9 CONECT H9A 1 C9A END HET X 74 HETNAM X 2'-DEOXY-N7-(8,9-DIHYDRO-9-HYDROXY-10-DEHYDROXY- HETNAM 2 X AFLATOXIN)GUANOSINE MONOPHOSPHATE FORMUL X C27 H27 N5 O14 P1 1+ RESIDUE X04 28 CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HP2 CONECT OP3 2 P HP3 CONECT OP4 2 P C5A CONECT C5A 4 OP4 C5 1H5A 2H5A CONECT C5 3 C5A C4 C6 CONECT C6 3 C5 N1 N2 CONECT N2 3 C6 1HN2 2HN2 CONECT N1 2 C6 C2 CONECT C2 3 N1 C3 C2A CONECT C2A 4 C2 1H2A 2H2A 3H2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C5 C3 C4A CONECT C4A 3 C4 H4A O1 CONECT O1 1 C4A CONECT HO3 1 O3 CONECT H4A 1 C4A CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT HP2 1 OP2 CONECT HP3 1 OP3 END HET X04 28 HETSYN X04 6-AMINO-PYRIDOXAL-5'-PHOSPHATE HETNAM X04 (2-AMINO-4-FORMYL-5-HYDROXY-6-METHYLPYRIDIN-3-YL) HETNAM 2 X04 METHYL DIHYDROGEN PHOSPHATE FORMUL X04 C8 H11 N2 O6 P1 RESIDUE X1P 25 CONECT C1 4 O5 C2 O1 H1 CONECT O1 2 C1 P CONECT P 4 O1 O3P O2P O1P CONECT O1P 2 P HO1P CONECT O2P 2 P HO2P CONECT O3P 1 P CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 1H5 2H5 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 1H5 1 C5 CONECT 2H5 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 1H5 2H5 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 1H5 1 C5 CONECT 2H5 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 O4 F1 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 H2 H3 C2 CONECT C2 4 C1 H4 O7 C3 CONECT C3 4 C2 H5 H6 O5 CONECT O5 2 C3 C4 CONECT C4 3 O5 O6 C5 CONECT O6 1 C4 CONECT C5 4 C4 H7 H8 C6 CONECT C6 4 C5 H9 H10 C7 CONECT C7 4 C6 H11 H12 C8 CONECT C8 4 C7 H13 H14 C9 CONECT C9 4 C8 H15 H16 C10 CONECT C10 4 C9 H17 H18 C11 CONECT C11 4 C10 H19 H20 C12 CONECT C12 3 C11 H21 C13 CONECT C13 3 C12 H22 C14 CONECT C14 4 C13 H23 H24 C15 CONECT C15 4 C14 H25 H26 C16 CONECT C16 4 C15 H27 H28 C17 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 H32 H33 C20 CONECT C20 4 C19 H34 H35 C21 CONECT C21 4 C20 H36 H37 C22 CONECT C22 4 C21 H38 H39 C23 CONECT C23 4 C22 H40 H41 C24 CONECT C24 4 C23 H42 H43 C25 CONECT C25 4 C24 H44 H45 C26 CONECT C26 4 C25 H46 H47 C27 CONECT C27 4 C26 H48 H49 C28 CONECT C28 4 C27 H50 H51 C29 CONECT C29 4 C28 H52 H53 C30 CONECT C30 4 C29 H54 H55 C31 CONECT C31 4 C30 H56 H57 H58 CONECT H1 1 O3 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 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 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 END HET X41 98 HETNAM X41 1-MYRISTOYL-2-MYRISTOLEOYL-SN-GLYCERO-3-PHOSPHATE FORMUL X41 C31 H58 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 1HC4 2HC4 CONECT C5 4 C4 N1 N2 HC5 CONECT C6 4 C3 1HC6 2HC6 3HC6 CONECT O1 1 C1 CONECT N1 3 C2 C5 HN1 CONECT N2 3 C5 1HN2 2HN2 CONECT O2 2 C1 HO2 CONECT HO2 1 O2 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT HC5 1 C5 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN1 1 N1 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 3HC6 1 C6 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 H2 H3 C2 CONECT C2 4 C1 H4 O7 C3 CONECT C3 4 C2 H5 H6 O5 CONECT O5 2 C3 C4 CONECT C4 3 O5 O6 C5 CONECT O6 1 C4 CONECT C5 4 C4 H7 H8 C6 CONECT C6 4 C5 H9 H10 C7 CONECT C7 4 C6 H11 H12 C8 CONECT C8 4 C7 H13 H14 C9 CONECT C9 4 C8 H15 H16 C10 CONECT C10 4 C9 H17 H18 C11 CONECT C11 4 C10 H19 H20 C12 CONECT C12 4 C11 H54 H21 C13 CONECT C13 4 C12 H56 H22 C14 CONECT C14 4 C13 H23 H24 C15 CONECT C15 4 C14 H25 H26 C16 CONECT C16 4 C15 H27 H28 C17 CONECT C17 4 C16 H29 H30 C18 CONECT C18 4 C17 H31 H32 C19 CONECT C19 4 C18 H33 H34 C20 CONECT C20 4 C19 H35 H36 C21 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 H40 H41 C24 CONECT C24 4 C23 H42 H43 C25 CONECT C25 4 C24 H44 H45 C26 CONECT C26 4 C25 H46 H47 C27 CONECT C27 4 C26 H48 H49 C28 CONECT C28 4 C27 H50 H51 C29 CONECT C29 4 C28 H52 H53 C30 CONECT C30 3 C29 H55 C31 CONECT C31 3 C30 H57 C32 CONECT C32 4 C31 H58 H59 C33 CONECT C33 4 C32 H60 H61 C34 CONECT C34 4 C33 H62 H63 C35 CONECT C35 4 C34 H64 H65 C36 CONECT C36 4 C35 H66 H67 C37 CONECT C37 4 C36 H68 H69 C38 CONECT C38 4 C37 H70 H71 C39 CONECT C39 4 C38 H72 H73 H74 CONECT H1 1 O3 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 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 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 END HET X81 122 HETNAM X81 1-STEAROYL-2-OLEOYL-SN-GLYCERO-3-PHOSPHATE FORMUL X81 C39 H74 O8 P1 RESIDUE XAA 20 CONECT C5 3 N1 C4 HC5 CONECT N1 2 C5 C2 CONECT C4 3 C5 S3 HC4 CONECT C2 3 N1 C6 S3 CONECT S3 2 C4 C2 CONECT C6 4 C2 N7 C8 HC6 CONECT N7 3 C6 1HN7 2HN7 CONECT C8 4 C6 C9 O10 HC8 CONECT C9 4 C8 1HC 2HC 3HC CONECT O10 2 C8 H10 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT 1HN7 1 N7 CONECT 2HN7 1 N7 CONECT HC8 1 C8 CONECT 1HC 1 C9 CONECT 2HC 1 C9 CONECT 3HC 1 C9 CONECT H10 1 O10 CONECT HC5 1 C5 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 O3P 2 P 3HOP CONECT P 4 O3P O1P O6' O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O6' 2 P C6' CONECT C6' 4 O6' C5' 1H6' 2H6' CONECT C5' 4 C6' C4' O5' H5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' H4T' CONECT C3' 4 C4' C2' 1H3' 2H3' CONECT C2' 4 C3' C1' 1H2' 2H2' CONECT C1' 4 C2' O5' N9 H1' CONECT O5' 2 C5' C1' CONECT N9 3 C1' C4 C8 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 N1 N6 CONECT N6 3 C6 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C4 C2 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H4T' 1 O4' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT 1HN6 1 N6 CONECT 2HN6 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- HETNAM 2 XAD HEXOPYRANOSYL)-9H-PURIN-6-AMINE FORMUL XAD C11 H16 N5 O6 P1 RESIDUE XAE 42 CONECT P 4 O3P O5' O1P O2P CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT C5' 4 C4' O5' 1H5' 2H5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT C2' 4 C3' C1' 1H2' 2H2' CONECT C1' 4 O4' C2' N9 H1' CONECT O5' 2 P C5' CONECT N9 3 C1' C10 C8 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 N1 N6 CONECT N6 3 C6 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C4 C2 CONECT C10 3 N9 CD C11 CONECT C11 3 N7 C10 CP CONECT CP 3 C5 C11 HP CONECT CD 3 C4 C10 HD CONECT O3' 2 C3' H3T CONECT O3P 2 P HO3P CONECT HO1P 1 O1P CONECT HO3P 1 O3P CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H2 1 C2 CONECT HP 1 CP CONECT HD 1 CD CONECT H3T 1 O3' END HET XAE 42 HETNAM XAE 3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO- HETNAM 2 XAE PENTOFURANOSYL)-3H-IMIDAZO[4,5-G]QUINAZOLIN-8-AMINE FORMUL XAE C14 H16 N5 O6 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 C7' C2 H1 CONECT N 3 C1 1HN 2HN CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 C7 H5 CONECT C6 4 C5 1H6 2H6 3H6 CONECT C7 4 C5 1H7 2H7 3H7 CONECT C7' 4 C1 C1' 1H7' 2H7' CONECT C1' 4 C7' C2' C6' H1' CONECT C2' 4 C1' C3' 1H2' 2H2' CONECT C6' 4 C1' C5' 1H6' 2H6' CONECT C3' 4 C2' C4' 1H3' 2H3' CONECT C5' 4 C6' C4' 1H5' 2H5' CONECT C4' 4 C3' C5' 1H4' 2H4' CONECT H1 1 C1 CONECT 1HN 1 N CONECT 2HN 1 N CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 1H4' 1 C4' CONECT 2H4' 1 C4' END HET XAO 46 HETNAM XAO CYCLOHEXYLMETHYL-2,3-DIHYDROXY-5-METHYL-HEXYLAMIDE FORMUL XAO C14 H29 N1 O2 RESIDUE XAT 100 CONECT C1 4 C2 C6 C16 C17 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 1H4 2H4 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 1H16 2H16 3H16 CONECT C17 4 C1 1H17 2H17 3H17 CONECT C18 4 C5 1H18 2H18 3H18 CONECT C19 4 C9 1H19 2H19 3H19 CONECT C20 4 C13 1H20 2H20 3H20 CONECT O3 2 C3 HO3 CONECT O4 2 C5 C6 CONECT C21 4 C22 C26 C36 C37 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 O23 H23 CONECT C24 4 C23 C25 1H24 2H24 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 1H36 2H36 3H36 CONECT C37 4 C21 1H37 2H37 3H37 CONECT C38 4 C25 1H38 2H38 3H38 CONECT C39 4 C29 1H39 2H39 3H39 CONECT C40 4 C33 1H40 2H40 3H40 CONECT O23 2 C23 H1 CONECT O24 2 C25 C26 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 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 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT HO3 1 O3 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 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 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 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'- HETNAM 2 XAT TETRAHYDRO-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 1HC3 2HC3 CONECT C6 4 N1 C5 1HC6 2HC6 CONECT C5 4 C6 C4 N7 HC5 CONECT C4 4 C3 C5 1HC4 2HC4 CONECT N7 3 C5 1HN7 2HN7 CONECT HC2 1 C2 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT HC5 1 C5 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 1HN7 1 N7 CONECT 2HN7 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 1H1 2H1 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 1H5 2H5 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 2HOP CONECT O3P 2 P1 3HOP CONECT O4P 1 P2 CONECT O5P 2 P2 5HOP CONECT O6P 2 P2 6HOP CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 5HOP 1 O5P CONECT 6HOP 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 1H5C 2H5C CONECT C11 4 C5 N10 H11 C23 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 1H26 2H26 CONECT N5 3 C26 C1 C4 CONECT C1 4 N5 C2 1H1C 2H1C CONECT C2 4 C1 O3 1H2C 2H2C CONECT O3 2 C2 C34 CONECT C34 4 O3 C4 1H34 2H34 CONECT C4 4 N5 C34 1H4C 2H4C CONECT C24 4 C8 C15 1H24 2H24 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 1H31 2H31 CONECT C30 4 C22 C31 1H30 2H30 CONECT C23 3 C11 O33 O32 CONECT O33 2 C23 H33 CONECT O32 1 C23 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT H11 1 C11 CONECT H22 1 C22 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 1H34 1 C34 CONECT 2H34 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 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT H33 1 O33 END HET XC2 62 HETNAM XC2 (3R)-8-CYCLOPROPYL-6-(MORPHOLIN-4-YLMETHYL)-7-(1- HETNAM 2 XC2 NAPHTHYLMETHYL)-5-OXO-2,3-DIHYDRO-5H-[1,3]THIAZOLO[3, HETNAM 3 XC2 2-A]PYRIDINE-3-CARBOXYLIC ACID FORMUL XC2 C27 H28 N2 O4 S1 RESIDUE XCC 9 CONECT FE1 3 S4 S3 S2 CONECT FE2 1 S3 CONECT FE3 3 S1 S4 S2 CONECT FE4 3 S1 S3 S2 CONECT S1 3FE3 FE4 NI CONECT S2 3FE1 FE3 FE4 CONECT S4 2FE1 FE3 CONECT S3 3FE1 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 XCS 43 CONECT P 4 O3P O5' O1P O2P CONECT O2P 1 P CONECT C6 3 ND C5 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 1HN4 2HN4 CONECT C5 3 C6 C4 CP CONECT O1P 2 P HO1P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' 1H5' 2H5' 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 1H7A 2H7A 3H7A CONECT C2' 4 C1' C3' 1H2' 2H2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3T CONECT O3P 2 P HO3P CONECT HO3P 1 O3P CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT HO1P 1 O1P CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HND 1 ND CONECT HP 1 CP CONECT HD 1 CD CONECT 1H7A 1 C7A CONECT 2H7A 1 C7A CONECT 3H7A 1 C7A CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT H3' 1 C3' CONECT H3T 1 O3' END HET XCS 43 HETNAM XCS (1R)-1-(4-AMINO-6-METHYL-2-OXO-1,2-DIHYDROQUINAZOLIN- HETNAM 2 XCS 8-YL)-1,4-ANHYDRO-2-DEOXY-5-O-PHOSPHONO-D-ERYTHRO- HETNAM 3 XCS PENTITOL FORMUL XCS C14 H18 N3 O7 P1 RESIDUE XCT 37 CONECT O3P 2 P 3HOP CONECT P 4 O3P O6' O1P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O6' 2 P C6' CONECT C6' 4 O6' C5' 1H6' 2H6' CONECT C5' 4 C6' C4' O5' H5' CONECT O5' 2 C5' C1' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' H4T CONECT C3' 4 C4' C2' 1H3' 2H3' CONECT C2' 4 C3' C1' 1H2' 2H2' 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 1HN4 2HN4 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H4T 1 O4' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT 1HN4 1 N4 CONECT 2HN4 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- HETNAM 2 XCT HEXOPYRANOSYL)PYRIMIDIN-2(1H)-ONE FORMUL XCT C10 H16 N3 O7 P1 RESIDUE XCY 52 CONECT P 4 O5* O3P O1P O2P CONECT O3P 2 P 3HOP CONECT O2P 2 P 2HOP 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 1HNZ 2HNZ CONECT CB 4 NZ CG 1HB 2HB CONECT CG 3 CB CD2 CD1 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 1HH 2HH CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* O4* 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 O1P 1 P CONECT 1HNZ 1 NZ CONECT 2HNZ 1 NZ CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HE1 1 CE1 CONECT HD1 1 CD1 CONECT 1HH 1 CH CONECT 2HH 1 CH CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P END HET XCY 52 HETNAM XCY {5-[4-{[4-(AMINOMETHYL)BENZYL]AMINO}-2-OXOPYRIMIDIN- HETNAM 2 XCY 1(2H)- YL]-3-HYDROXYTETRAHYDROFURAN-2-YL}METHYL HETNAM 3 XCY DIHYDROGEN 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 1H4C 2H4C CONECT C5 4 C4 C6 1H5C 2H5C CONECT C6 4 N1 C5 1H6C 2H6C CONECT O2 1 C2 CONECT H1 1 N1 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT H3 1 C3 CONECT HA 1 O3 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 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 1H1 2H1 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 N5 1H5 2H5 CONECT N5 3 C1 C5 HN5 CONECT 1H1 1 C1 CONECT 2H1 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 1H5 1 C5 CONECT 2H5 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 1H1 2H1 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 1H5 2H5 CONECT O1 2 C1 P1 CONECT O21 2 C2 1HO2 CONECT O22 2 C2 2HO2 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 2HOP CONECT O3P 2 P1 3HOP CONECT O4P 1 P2 CONECT O5P 2 P2 5HOP CONECT O6P 2 P2 6HOP CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1HO2 1 O21 CONECT 2HO2 1 O22 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 5HOP 1 O5P CONECT 6HOP 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 CONECT XE 0 END HET XE 1 HETNAM XE XENON FORMUL XE XE1 RESIDUE XED 46 CONECT C1 4 C2 N3 1H1C 2H1C CONECT C2 4 C1 N4 1H2C 2H2C CONECT N3 3 C1 C5 C8 CONECT N4 3 C2 C6 C7 CONECT C5 4 N3 C6 1H5C 2H5C CONECT C6 4 N4 C5 1H6C 2H6C CONECT C7 4 N4 1H7C 2H7C 3H7C 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 1H19 2H19 CONECT C20 4 C18 1H20 2H20 3H20 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 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 3H7C 1 C7 CONECT H13 1 C13 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H17 1 C17 CONECT H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT H25 1 O25 END HET XED 46 HETNAM XED DEXTROFLOXACINE FORMUL XED C18 H20 N3 O4 F1 RESIDUE XGA 43 CONECT P 4 O3P O5' O1P O2P CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT C5' 4 C4' O5' 1H5' 2H5' 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 C2' 4 C3' C1' 1H2' 2H2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C10 C8 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C11 CONECT C4 3 N3 C5 CD CONECT C5 3 C4 C6 CP CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 1HN2 2HN2 CONECT N1 3 C2 C6 HN1 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT C10 3 N9 CD C11 CONECT C11 3 N7 C10 CP CONECT CP 3 C5 C11 HP CONECT CD 3 C4 C10 HD CONECT O3' 2 C3' H3T CONECT O3P 2 P HO3P CONECT HO1P 1 O1P CONECT HO3P 1 O3P CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN1 1 N1 CONECT HP 1 CP CONECT HD 1 CD CONECT H3T 1 O3' END HET XGA 43 HETNAM XGA 6-AMINO-3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO- HETNAM 2 XGA PENTOFURANOSYL)-3,7-DIHYDRO-8H-IMIDAZO[4,5-G] HETNAM 3 XGA QUINAZOLIN-8-ONE FORMUL XGA C14 H16 N5 O7 P1 RESIDUE XGU 40 CONECT O3P 2 P 3HOP CONECT P 4 O3P O1P O6' O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O6' 2 P C6' CONECT C6' 4 O6' C5' 1H6' 2H6' 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' 1H3' 2H3' CONECT C2' 4 C3' C1' 1H2' 2H2' CONECT C1' 4 O5' C2' N9 H1' CONECT N9 3 C1' C4 C8 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C4 3 N9 N3 C5 CONECT C5 3 N7 C4 C6 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 1HN2 2HN2 CONECT N1 3 C2 C6 HN1 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H4T' 1 O4' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT 1HN2 1 N2 CONECT 2HN2 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- HETNAM 2 XGU HEXOPYRANOSYL)-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 1H2 2H2 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 1H5 2H5 CONECT C6 4 N1 C5 1H6 2H6 CONECT HN1 1 N1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 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 N16 C3 CONECT C6 3 C5 N7 N26 CONECT C8 3 N9 N7 N16 CONECT C10 4 N9 1H10 2H10 C11 CONECT C13 4 N14 H13 C15 C12 CONECT C15 4 C13 1H15 2H15 N9 CONECT C17 4 N16 1H17 2H17 C18 CONECT C20 3 C19 H20 C21 CONECT C21 3 C20 H21 C22 CONECT C22 3 C21 H22 C23 CONECT C24 2 C23 N25 CONECT C28 3 N O29 N26 CONECT C 4 N 1H 2H 3H 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 1H11 2H11 C12 CONECT C12 4 C13 C11 1H12 2H12 CONECT N14 3 C13 1H14 2H14 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 1H27 2H27 3H27 CONECT O29 1 C28 CONECT 1H14 1 N14 CONECT 2H14 1 N14 CONECT H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H 1 C CONECT 2H 1 C CONECT 3H 1 C CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 END HET XIH 52 HETNAM XIH 2-({8-[(3R)-3-AMINOPIPERIDIN-1-YL]-1,3-DIMETHYL-2,6- HETNAM 2 XIH DIOXO-1,2,3,6-TETRAHYDRO-7H-PURIN-7-YL}METHYL) HETNAM 3 XIH 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 1H5 2H5 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' 1H5' 2H5' CONECT C6' 4 N1' C5' 1H6' 2H6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HN' 1 N1' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT HO' 1 O3' END HET XIL 35 HETNAM XIL 3-HYDROXY-4-(3,4,5-TRIHYDROXY-TETRAHYDRO-PYRAN-2- HETNAM 2 XIL YLOXY)-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 1H5 2H5 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 H17 1 C17 CONECT H18 1 C18 CONECT 1H5 1 C5 CONECT 2H5 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 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 N2 N7 O1 CONECT O1 1 C1 CONECT N2 3 C1 C2 C3 CONECT C2 4 N2 C20 1H2 2H2 CONECT C3 4 N2 C4 C31 H3 CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 N7 C61 H6 CONECT N7 3 C1 C6 C7 CONECT C7 4 N7 C70 1H7 2H7 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 1H31 2H31 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 1H61 2H61 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 1H2 1 C2 CONECT 2H2 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 1H7 1 C7 CONECT 2H7 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 1H31 1 C31 CONECT 2H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT 1H61 1 C61 CONECT 2H61 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- HETNAM 2 XK2 DIHYDROXY-1,3-BIS[2-NAPHTHYL-METHYL]-4,7- HETNAM 3 XK2 BIS(PHENYLMETHYL)-2H-1,3-DIAZEPIN-2-ONE FORMUL XK2 C41 H38 N2 O3 RESIDUE XL1 9 CONECT CA 4 CB 1HA 2HA 3HA CONECT CB 4 CA SG 1HB 2HB CONECT SG 2 CB HSG CONECT HSG 1 SG CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 3HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB 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 1H26 2H26 CONECT N27 3 C26 C29 C34 CONECT C29 4 N27 C30 1H29 2H29 CONECT C30 4 C29 N31 1H30 2H30 CONECT N31 3 C30 C33 C35 CONECT C33 4 N31 C34 1H33 2H33 CONECT C34 4 N27 C33 1H34 2H34 CONECT C35 4 N31 1H35 2H35 3H35 CONECT HC3 1 C3 CONECT HC2 1 C2 CONECT HC6 1 C6 CONECT HC5 1 C5 CONECT HN7 1 N7 CONECT HC16 1 C16 CONECT HC14 1 C14 CONECT HC13 1 C13 CONECT HN17 1 N17 CONECT HC23 1 C23 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H29 1 C29 CONECT 2H29 1 C29 END HET XLC 57 HETNAM XLC 3-CHLORO-N-[4-CHLORO-2-[[(4-CHLOROPHENYL)AMINO] HETNAM 2 XLC CARBONYL]PHENYL]-4-[(4-METHYL-1-PIPERAZINYL)METHYL]-2- HETNAM 3 XLC THIOPHENECARBOXAMIDE 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 C5 CL1 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 1H14 CONECT C15 3 C14 CL2 C16 CONECT CL2 1 C15 CONECT C16 3 C11 C15 1H16 CONECT O17 2 C13 C18 CONECT C18 4 O17 1H18 2H18 3H18 CONECT N19 3 C12 C20 1H19 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 1H24 CONECT C25 3 C24 C26 C28 CONECT C26 3 C22 C25 CL3 CONECT CL3 1 C26 CONECT C28 4 C25 N29 1H28 2H28 CONECT N29 3 C28 C31 C32 CONECT C31 4 N29 1H31 2H31 3H31 CONECT C32 3 N29 N33 O36 CONECT N33 2 C32 C34 CONECT C34 4 N33 C35 1H34 2H34 CONECT C35 4 C34 O36 1H35 2H35 CONECT O36 2 C32 C35 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC3 1 C3 CONECT HN7 1 N7 CONECT 1H16 1 C16 CONECT 1H14 1 C14 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 N19 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H24 1 C24 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 END HET XLD 56 HETNAM XLD 3-CHLORO-N-[4-CHLORO-2-[[(5-CHLORO-2-PYRIDINYL)AMINO] HETNAM 2 XLD CARBONYL]-6-METHOXYPHENYL]-4-[[(4,5-DIHYDRO-2- HETNAM 3 XLD OXAZOLYL)METHYLAMINO]METHYL]-2-THIOPHENECARBOXAMIDE FORMUL XLD C23 H20 N5 CL3 O4 S1 RESIDUE XLM 44 CONECT C1 4 C2 O5 O3' H1 CONECT C2 4 C1 O2 C3 H2 CONECT C3 4 C2 O3 C4 H3 CONECT C4 4 C3 O4 C5 H4 CONECT C5 4 C4 O5 1H5C 2H5C CONECT O2 2 C2 HA CONECT O3 2 C3 HB CONECT O4 2 C4 HC CONECT O5 2 C1 C5 CONECT C1' 4 O1' C2' O5' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' C6' H5' CONECT C6' 4 C5' O6' 1H6' 2H6' CONECT C7' 4 O1' 1H7' 2H7' 3H7' 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 HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT 3H7' 1 C7' CONECT HD 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HE 1 O4' CONECT H5' 1 C5' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' 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 1H5 2H5 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 1H5 1 C5 CONECT 2H5 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 C6 C2 H1 CONECT C2 3 C1 S12 C5 CONECT C3 3 C4 C9 C6 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 H9 C11 CONECT C10 3 C8 C11 H10 CONECT C11 3CL7 C9 C10 CONECT S12 4 C2 N18 O13 O14 CONECT O13 1 S12 CONECT O14 1 S12 CONECT C15 3 N24 O16 C17 CONECT O16 1 C15 CONECT C17 4 C15 1H17 2H17 N18 CONECT N18 3 S12 C17 C23 CONECT C19 4 O34 N24 C23 C20 CONECT C20 4 C19 1H20 2H20 O21 CONECT O21 2 C20 C22 CONECT C22 4 O21 1H22 2H22 3H22 CONECT C23 4 N18 C19 1H23 2H23 CONECT N24 3 C15 C19 C25 CONECT C25 4 N24 C33 1H25 2H25 CONECT C26 3 H26 N36 C29 CONECT N27 3 C28 C32 C30 CONECT C28 3 N27 C31 C29 CONECT C29 3 C26 C28 H29 CONECT C30 4 N27 C35 1H30 2H30 CONECT C31 3 C28 C37 H31 CONECT C32 4 N27 1H32 2H32 C38 CONECT C33 4 C25 C38 O34 C35 CONECT O34 2 C19 C33 CONECT C35 4 C30 C33 1H35 2H35 CONECT N36 2 C26 C37 CONECT C37 3 C31 N36 H37 CONECT C38 4 C32 C33 1H38 2H38 CONECT H26 1 C26 CONECT H37 1 C37 CONECT H31 1 C31 CONECT H29 1 C29 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H1 1 C1 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H30 1 C30 CONECT 2H30 1 C30 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, HETNAM 3 XMA 2-A]PYRAZINE-2(3H),4'-PIPERIDIN]-5-ONE FORMUL XMA C27 H29 N4 O5 CL1 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 1H4 2H4 CONECT C5 4 C4 S6 1H5 2H5 CONECT S6 4 C5 O7 O8 C10 CONECT O7 1 S6 CONECT O8 1 S6 CONECT C9 4 N3 C10 1H9 2H9 CONECT C10 4 S6 C9 1H10 2H10 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 1H26 2H26 CONECT N27 3 C25 C29 H27 CONECT O28 1 S22 CONECT C29 4 N27 C37 1H29 2H29 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 1H34 2H34 CONECT C35 3 C32 C40 H35 CONECT C36 4 N31 C41 1H36 2H36 CONECT C37 4 C29 C38 C41 H37 CONECT C38 4 C34 C37 1H38 2H38 CONECT N39 2 C30 C40 CONECT C40 3 C35 N39 H40 CONECT C41 4 C36 C37 1H41 2H41 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H25 1 C25 CONECT H27 1 N27 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT H33 1 C33 CONECT H30 1 C30 CONECT H40 1 C40 CONECT H35 1 C35 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H24 1 N24 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET XMB 75 HETNAM XMB 4-[(2R)-3-[[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]AMINO]- HETNAM 2 XMB 1-OXO-2-[[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]AMINO] HETNAM 3 XMB PROPYL]-THIOMORPHOLINE-1,1-DIOXIDE FORMUL XMB C28 H34 N5 O5 CL1 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 3CL7 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 1H16 2H16 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 1H22 2H22 CONECT C23 4 C22 O24 1H23 2H23 CONECT O24 2 C23 C26 CONECT C25 4 N21 C26 1H25 2H25 CONECT C26 4 O24 C25 1H26 2H26 CONECT C27 4 N17 C18 1H27 2H27 CONECT N28 3 C14 C18 C30 CONECT O29 1 S12 CONECT C30 4 N28 C38 1H30 2H30 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 1H35 2H35 CONECT C36 3 C33 C41 H36 CONECT C37 4 N32 C42 1H37 2H37 CONECT C38 4 C30 C39 C42 H38 CONECT C39 4 C35 C38 1H39 2H39 CONECT N40 2 C31 C41 CONECT C41 3 C36 N40 H41 CONECT C42 4 C37 C38 1H42 2H42 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H18 1 C18 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT H34 1 C34 CONECT H31 1 C31 CONECT H41 1 C41 CONECT H36 1 C36 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] HETNAM 3 XMC CARBONYL]MORPHOLINE FORMUL XMC C30 H34 N5 O5 CL1 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 3CL7 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 1H17 2H17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT O19 1 C15 CONECT C20 4 C14 N21 1H20 2H20 CONECT N21 3 S12 C20 C24 CONECT C22 3 O23 C24 N25 CONECT O23 1 C22 CONECT C24 4 N21 C22 1H24 2H24 CONECT N25 3 C14 C22 C27 CONECT O26 1 S12 CONECT C27 4 N25 C35 1H27 2H27 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 1H32 2H32 CONECT C33 3 C30 C38 H33 CONECT C34 4 N29 C39 1H34 2H34 CONECT C35 4 C27 C36 C39 H35 CONECT C36 4 C32 C35 1H36 2H36 CONECT N37 2 C28 C38 CONECT C38 3 C33 N37 H38 CONECT C39 4 C34 C35 1H39 2H39 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H14 1 C14 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT H31 1 C31 CONECT H28 1 C28 CONECT H33 1 C33 CONECT H38 1 C38 END HET XMD 70 HETNAM XMD (2R)-4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-6-OXO-1- HETNAM 2 XMD [[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]-2- HETNAM 3 XMD PIPERAZINECARBOXYLIC ACID ETHYL ESTER FORMUL XMD C28 H31 N4 O5 CL1 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 3CL7 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 1H16 2H16 CONECT N17 3 S12 C16 C19 CONECT C18 4 C19 N20 1H18 2H18 CONECT C19 4 N17 C18 1H19 2H19 CONECT N20 3 C14 C18 C22 CONECT O21 1 S12 CONECT C22 4 N20 C30 1H22 2H22 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 1H27 2H27 CONECT C28 3 C25 C36 H28 CONECT C29 4 N24 C37 1H29 2H29 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 1H34 2H34 CONECT N35 2 C23 C36 CONECT C36 3 C28 N35 H36 CONECT C37 4 C29 C30 1H37 2H37 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H31 1 C31 CONECT H33 1 O33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT H28 1 C28 CONECT H36 1 C36 CONECT H23 1 C23 CONECT H26 1 C26 END HET XME 65 HETNAM XME 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[4- HETNAM 2 XME HYDROXYIMINOMETHYL-1-(4-PYRIDINYL)-4-PIPERIDINYL] HETNAM 3 XME METHYL]PIPERAZINONE FORMUL XME C26 H28 N5 O4 CL1 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 3CL7 C9 C10 CONECT S12 4 C2 O13 N16 O21 CONECT O13 1 S12 CONECT C14 4 C15 N20 1H14 2H14 CONECT C15 4 C14 N16 1H15 2H15 CONECT N16 3 S12 C15 C19 CONECT C17 3 O18 C19 N20 CONECT O18 1 C17 CONECT C19 4 N16 C17 1H19 2H19 CONECT N20 3 C14 C17 C22 CONECT O21 1 S12 CONECT C22 4 N20 C30 1H22 2H22 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 1H27 2H27 CONECT C28 3 C25 C35 H28 CONECT C29 4 N24 C36 1H29 2H29 CONECT C30 4 C22 C31 C33 C36 CONECT C31 4 C30 O32 1H31 2H31 CONECT O32 2 C31 H32 CONECT C33 4 C27 C30 1H33 2H33 CONECT N34 2 C23 C35 CONECT C35 3 C28 N34 H35 CONECT C36 4 C29 C30 1H36 2H36 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H18 1 C8 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT H32 1 O32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT H26 1 C26 CONECT H23 1 C23 CONECT H28 1 C28 CONECT H35 1 C35 END HET XMF 65 HETNAM XMF 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[4- HETNAM 2 XMF HYDROXYMETHYL-1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL] HETNAM 3 XMF PIPERAZINONE FORMUL XMF C26 H29 N4 O4 CL1 S1 RESIDUE XMG 65 CONECT C1 4 N9 C32 1H1 2H1 CONECT S2 4 O3 N6 O10 C12 CONECT O3 1 S2 CONECT C4 4 C5 N9 1H4 2H4 CONECT C5 4 C4 N6 1H5 2H5 CONECT N6 3 S2 C5 C8 CONECT C7 4 C8 N9 C22 H7 CONECT C8 4 N6 C7 1H8 2H8 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 3CL17 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 1H29 2H29 CONECT C30 3 C27 C35 H30 CONECT C31 4 N26 C36 1H31 2H31 CONECT C32 4 C1 C33 C36 H32 CONECT C33 4 C29 C32 1H33 2H33 CONECT N34 2 C25 C35 CONECT C35 3 C30 N34 H35 CONECT C36 4 C31 C32 1H36 2H36 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H7 1 C7 CONECT H24 1 O24 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT H28 1 C28 CONECT H25 1 C25 CONECT H30 1 C30 CONECT H35 1 C35 END HET XMG 65 HETNAM XMG 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4- HETNAM 2 XMG PYRIDINYL)-4-PIPERIDINYL] METHYL]-2- HETNAM 3 XMG PIPERAZINECARBOXYLIC ACID FORMUL XMG C26 H29 N4 O4 CL1 S1 RESIDUE XMH 71 CONECT C1 4 C9 N21 1H1 2H1 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 1H6 2H6 CONECT C7 3 C4 C12 H7 CONECT C8 4 N3 C13 1H8 2H8 CONECT C9 4 C1 C10 C13 H9 CONECT C10 4 C6 C9 1H10 2H10 CONECT N11 2 C2 C12 CONECT C12 3 C7 N11 H12 CONECT C13 4 C8 C9 1H13 2H13 CONECT S14 4 O15 N18 O22 C24 CONECT O15 1 S14 CONECT C16 4 C17 N21 C34 H16 CONECT C17 4 C16 N18 1H17 2H17 CONECT N18 3 S14 C17 C20 CONECT C19 4 C20 N21 1H19 2H19 CONECT C20 4 N18 C19 1H20 2H20 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 3CL29 C31 C32 CONECT C34 3 C16 O35 O38 CONECT O35 2 C34 C36 CONECT C36 4 O35 C37 1H36 2H36 CONECT C37 4 C36 1H37 2H37 3H37 CONECT O38 1 C34 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H12 1 C12 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H9 1 C9 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 END HET XMH 71 HETNAM XMH 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4- HETNAM 2 XMH PYRIDINYL)-4-PIPERIDINYL]METHYL]-2- HETNAM 3 XMH PIPERAZINECARBOXYLIC ACID ETHYL ESTER FORMUL XMH C28 H33 N4 O4 CL1 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 1H5 2H5 CONECT N6 3 S1 C5 C8 CONECT C7 4 C8 N9 1H7 2H7 CONECT C8 4 N6 C7 1H8 2H8 CONECT N9 3 C3 C7 C11 CONECT O10 1 S1 CONECT C11 4 N9 C19 1H11 2H11 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 1H16 2H16 CONECT C17 3 C14 C22 H17 CONECT C18 4 N13 C23 1H18 2H18 CONECT C19 4 C11 C20 C23 H19 CONECT C20 4 C16 C19 1H20 2H20 CONECT N21 2 C12 C22 CONECT C22 3 C17 N21 H22 CONECT C23 4 C18 C19 1H23 2H23 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 3CL30 C32 C33 CONECT H33 1 C33 CONECT H31 1 C31 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H32 1 C32 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H22 1 C22 END HET XMI 61 HETNAM XMI 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4- HETNAM 2 XMI PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE FORMUL XMI C25 H27 N4 O3 CL1 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 1H10 2H10 CONECT N11 3 S4 C10 C14 CONECT C12 3 C5 C17 H12 CONECT C13 4 C14 N16 1H13 2H13 CONECT C14 4 N11 C13 1H14 2H14 CONECT C15 3 C3 C18 H15 CONECT N16 3 C8 C13 C20 CONECT C17 3 C12 C18 H17 CONECT C18 3CL6 C15 C17 CONECT O19 1 S4 CONECT C20 4 N16 C28 1H20 2H20 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 1H25 2H25 CONECT C26 3 C23 C31 H26 CONECT C27 4 N22 C32 1H27 2H27 CONECT C28 4 C20 C29 C32 H28 CONECT C29 4 C25 C28 1H29 2H29 CONECT N30 2 C21 C31 CONECT C31 3 C26 N30 H31 CONECT C32 4 C27 C28 1H32 2H32 CONECT H3 1 C3 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H17 1 C17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H28 1 C28 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H31 1 C31 END HET XMJ 59 HETNAM XMJ 4-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-1-[[1-(4- HETNAM 2 XMJ PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE FORMUL XMJ C23 H27 N4 O3 CL1 S1 RESIDUE XMK 60 CONECT C1 4 C9 N28 1H1 2H1 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 1H6 2H6 CONECT C7 3 C4 C12 H7 CONECT C8 4 N3 C13 1H8 2H8 CONECT C9 4 C1 C10 C13 H9 CONECT C10 4 C6 C9 1H10 2H10 CONECT N11 2 C2 C12 CONECT C12 3 C7 N11 H12 CONECT C13 4 C8 C9 1H13 2H13 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 1H21 2H21 CONECT C22 4 C21 N23 1H22 2H22 CONECT N23 3 S17 C22 C26 CONECT C24 3 C18 C29 H24 CONECT C25 4 C26 N28 1H25 2H25 CONECT C26 4 N23 C25 1H26 2H26 CONECT C27 3 C16 C30 H27 CONECT N28 3 C1 C21 C25 CONECT C29 3 C24 C30 H29 CONECT C30 3CL19 C27 C29 CONECT O31 1 S17 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H12 1 C12 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H9 1 C9 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H24 1 C24 END HET XMK 60 HETNAM XMK 1-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-4-[[1-(4- HETNAM 2 XMK PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINE FORMUL XMK C23 H29 N4 O2 CL1 S1 RESIDUE XMM 38 CONECT O2 2 C2 HO2 CONECT C2 4 O2 C1 H2 C3 CONECT C3 4 C2 H3 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H4 O4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 H5 O5 CONECT O5 2 C5 C1 CONECT C6 4 C5 O6 1H6 2H6 CONECT O6 2 C6 HO6 CONECT C1 4 C2 O5 H1 O1 CONECT O1 2 C1 C7 CONECT C7 3 O1 C11 C8 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 H14 C12 CONECT C12 3 C9 C14 H12 CONECT HO6 1 O6 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H11 1 C11 CONECT HN1 1 N1 CONECT H14 1 C14 CONECT H12 1 C12 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 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 N1 O6 BR1 CL1 RESIDUE XMP 38 CONECT P 4 O1P O2P O5' O3P CONECT O1P 2 P 1HOP CONECT O2P 2 P 2HOP CONECT O5' 2 P C5' CONECT O3P 1 P CONECT C5' 4 O5' C4' 2H5' 1H5' 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' 1H2O CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' 1H3O CONECT 1HOP 1 O1P CONECT 2HOP 1 O2P CONECT 2H5' 1 C5' CONECT 1H5' 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 1H2O 1 O2' CONECT H3' 1 C3' CONECT 1H3O 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 1H1 2H1 CONECT C2 4 C1 C3 N3 H2 CONECT C3 3 C2 N2 O1 CONECT O1 1 C3 CONECT N2 3 C3 C4 HN2 CONECT C4 4 N2 C5 C6 C7 CONECT C5 4 C4 1H5 2H5 3H5 CONECT C6 4 C4 1H6 2H6 3H6 CONECT C7 4 C4 1H7 2H7 3H7 CONECT N3 3 C2 C8 C10 CONECT C8 4 N3 C9 1H8 2H8 CONECT C9 4 N1 C8 1H9 2H9 CONECT C10 4 N3 C11 1H10 2H10 CONECT C11 4 C10 C12 O2 H11 CONECT O2 2 C11 HO2 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C21 H13 CONECT C14 4 C13 C15 1H14 C37 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 N4 O3 CONECT O3 1 C21 CONECT N4 3 C21 C22 HN4 CONECT C22 4 N4 C23 C30 H22 CONECT C23 4 C22 C24 O4 H23 CONECT O4 2 C23 HO4 CONECT C24 4 C23 C25 1H24 2H24 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 1H31 2H31 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 1H37 2H37 3H37 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 C11 CONECT HO2 1 O2 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H14 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 1H24 1 C24 CONECT 2H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 END HET XN1 95 HETSYN XN1 ANALOGUE OF INDINAVIR HETNAM XN1 N-[2-HYDROXY-1-INDANYL]-5-[(2- HETNAM 2 XN1 TERTIARYBUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL) HETNAM 3 XN1 PIPERAZINO]-4-HYDROXY-2-(1-PHENYLETHYL)-PENTANAMIDE FORMUL XN1 C37 H49 N5 O4 RESIDUE XN2 99 CONECT N1 3 C1 C9 C31 CONECT C1 4 N1 C2 1H1 2H1 CONECT C2 4 C1 C3 N3 H2 CONECT C3 3 C2 N2 O1 CONECT O1 1 C3 CONECT N2 3 C3 C4 HN2 CONECT C4 4 N2 C5 C6 C7 CONECT C5 4 C4 1H5 2H5 3H5 CONECT C6 4 C4 1H6 2H6 3H6 CONECT C7 4 C4 1H7 2H7 3H7 CONECT N3 3 C2 C8 C10 CONECT C8 4 N3 C9 1H8 2H8 CONECT C9 4 N1 C8 1H9 2H9 CONECT C10 4 N3 C11 1H10 2H10 CONECT C11 4 C10 C12 O2 H11 CONECT O2 2 C11 HO2 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C21 H13 CONECT C14 4 C13 C15 1H14 C39 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 N4 O3 CONECT O3 1 C21 CONECT N4 3 C21 C22 HN4 CONECT C22 4 N4 C23 C30 H22 CONECT C23 4 C22 C24 O4 H23 CONECT O4 2 C23 HO4 CONECT C24 4 C23 C25 1H24 2H24 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 1H31 2H31 CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 H33 C37 CONECT C34 3 C37 C35 O5 CONECT C35 3 C34 C36 O6 CONECT C36 3 C32 C35 H36 CONECT O5 2 C34 C38 CONECT C38 4 O5 O6 1H38 2H38 CONECT O6 2 C35 C38 CONECT C37 3 C33 C34 H37 CONECT C39 4 C14 1H39 2H39 3H39 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 C11 CONECT HO2 1 O2 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H14 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 1H24 1 C24 CONECT 2H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT H33 1 C33 CONECT H36 1 C36 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT H37 1 C37 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 END HET XN2 99 HETSYN XN2 ANALOGUE OF INDINAVIR DRUG HETNAM XN2 N-[2-HYDROXY-1-INDANYL]-5-[(2- HETNAM 2 XN2 TERTIARYBUTYLAMINOCARBONYL)-4(BENZO[1,3]DIOXOL-5- HETNAM 3 XN2 YLMETHYL)-PIPERAZINO]-4-HYDROXY-2-(1-PHENYLETHYL)- HETNAM 4 XN2 PENTANAMIDE FORMUL XN2 C39 H50 N4 O6 RESIDUE XN3 96 CONECT N1 3 C1 C9 C31 CONECT C1 4 N1 C2 1H1 2H1 CONECT C2 4 C1 C3 N3 H2 CONECT C3 3 C2 N2 O1 CONECT O1 1 C3 CONECT N2 3 C3 C4 HN2 CONECT C4 4 N2 C5 C6 C7 CONECT C5 4 C4 1H5 2H5 3H5 CONECT C6 4 C4 1H6 2H6 3H6 CONECT C7 4 C4 1H7 2H7 3H7 CONECT N3 3 C2 C8 C10 CONECT C8 4 N3 C9 1H8 2H8 CONECT C9 4 N1 C8 1H9 2H9 CONECT C10 4 N3 C11 1H10 2H10 CONECT C11 4 C10 C12 O2 H11 CONECT O2 2 C11 HO2 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C21 H13 CONECT C14 4 C13 C15 1H14 2H14 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 N4 O3 CONECT O3 1 C21 CONECT N4 3 C21 C22 HN4 CONECT C22 4 N4 C23 C30 H22 CONECT C23 4 C22 C24 O4 H23 CONECT O4 2 C23 HO4 CONECT C24 4 C23 C25 1H24 2H24 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 1H31 2H31 CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 H33 C37 CONECT C34 3 C37 C35 O5 CONECT C35 3 C34 C36 O6 CONECT C36 3 C32 C35 H36 CONECT O5 2 C34 C38 CONECT C38 4 O5 O6 1H38 2H38 CONECT O6 2 C35 C38 CONECT C37 3 C33 C34 H37 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 C11 CONECT HO2 1 O2 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 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 1H24 1 C24 CONECT 2H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT H33 1 C33 CONECT H36 1 C36 CONECT 1H38 1 C38 CONECT 2H38 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 HETNAM 2 XN3 BUTYLAMINOCARBONYL)-4(BENZO[1,3]DIOXOL-5-YLMETHYL)- HETNAM 3 XN3 PIPERAZINO]-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 H2 H3 C2 CONECT C2 4 C1 H4 O7 C3 CONECT C3 4 C2 H5 H6 O5 CONECT O5 2 C3 C4 CONECT C4 3 O5 O6 C5 CONECT O6 1 C4 CONECT C5 4 C4 H7 H8 C6 CONECT C6 4 C5 H9 H10 C7 CONECT C7 4 C6 H11 H12 C8 CONECT C8 4 C7 H13 H14 C9 CONECT C9 4 C8 H15 H16 C10 CONECT C10 4 C9 H17 H18 C11 CONECT C11 4 C10 H19 H20 C12 CONECT C12 4 C11 H21 H22 C13 CONECT C13 4 C12 H23 H24 C14 CONECT C14 4 C13 H25 H26 C15 CONECT C15 4 C14 H27 H28 C16 CONECT C16 4 C15 H29 H30 C17 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 H34 H35 C20 CONECT C20 4 C19 H36 H37 C21 CONECT C21 4 C20 H38 H39 C22 CONECT C22 4 C21 H40 H41 C23 CONECT C23 4 C22 H42 H43 C24 CONECT C24 4 C23 H44 H45 C25 CONECT C25 4 C24 H46 H47 C26 CONECT C26 4 C25 H48 H49 C27 CONECT C27 4 C26 H50 H51 C28 CONECT C28 4 C27 H52 H53 C29 CONECT C29 4 C28 H54 H55 C30 CONECT C30 4 C29 H56 H57 C31 CONECT C31 4 C30 H58 H59 H60 CONECT H1 1 O3 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 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 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 END HET XP4 100 HETNAM XP4 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHATE FORMUL XP4 C31 H60 O8 P1 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 H2 H3 C2 CONECT C2 4 C1 H4 O7 C3 CONECT C3 4 C2 H5 H6 O5 CONECT O5 2 C3 C4 CONECT C4 3 O5 O6 C5 CONECT O6 1 C4 CONECT C5 4 C4 H7 H8 C6 CONECT C6 4 C5 H9 H10 C7 CONECT C7 4 C6 H11 H12 C8 CONECT C8 4 C7 H13 H14 C9 CONECT C9 4 C8 H15 H16 C10 CONECT C10 4 C9 H17 H18 C11 CONECT C11 4 C10 H19 H20 C12 CONECT C12 4 C11 H21 H22 C13 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 H26 H27 C16 CONECT C16 4 C15 H28 H29 C17 CONECT C17 4 C16 H30 H31 C18 CONECT C18 4 C17 H32 H33 C19 CONECT C19 4 C18 H34 H35 C20 CONECT C20 4 C19 H36 H37 C21 CONECT C21 4 C20 H38 H39 C22 CONECT C22 4 C21 H40 H41 C23 CONECT C23 4 C22 H42 H43 H44 CONECT H1 1 O3 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 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 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 END HET XPA 76 HETNAM XPA 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHATE FORMUL XPA C23 H44 O8 P1 RESIDUE XPE 73 CONECT O1 2 HO1 C2 CONECT C2 4 O1 1H2 2H2 C3 CONECT C3 4 C2 1H3 2H3 O4 CONECT O4 2 C3 C5 CONECT C5 4 O4 1H5 2H5 C6 CONECT C6 4 C5 1H6 2H6 O7 CONECT O7 2 C6 C8 CONECT C8 4 O7 1H8 2H8 C9 CONECT C9 4 C8 1H9 2H9 O10 CONECT O10 2 C9 C11 CONECT C11 4 O10 1H11 2H11 C12 CONECT C12 4 C11 1H12 2H12 O13 CONECT O13 2 C12 C14 CONECT C14 4 O13 1H14 2H14 C15 CONECT C15 4 C14 1H15 2H15 O16 CONECT O16 2 C15 C17 CONECT C17 4 O16 1H17 2H17 C18 CONECT C18 4 C17 1H18 2H18 O19 CONECT O19 2 C18 C20 CONECT C20 4 O19 1H20 2H20 C21 CONECT C21 4 C20 1H21 2H21 O22 CONECT O22 2 C21 C23 CONECT C23 4 O22 1H23 2H23 C24 CONECT C24 4 C23 1H24 2H24 O25 CONECT O25 2 C24 C26 CONECT C26 4 O25 1H26 2H26 C27 CONECT C27 4 C26 1H27 2H27 O28 CONECT O28 2 C27 C29 CONECT C29 4 O28 1H29 2H29 C30 CONECT C30 4 C29 1H30 2H30 O31 CONECT O31 2 C30 H31 CONECT HO1 1 O1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 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 XPX 176 CONECT C46 4 C45 1H46 2H46 3H46 CONECT C45 4 C46 C44 1H45 2H45 CONECT C44 4 C45 C43 1H44 2H44 CONECT C43 4 C44 C42 1H43 2H43 CONECT C42 4 C43 C41 1H42 2H42 CONECT C41 4 C42 C40 1H41 2H41 CONECT C40 4 C41 C39 1H40 2H40 CONECT C39 4 C40 C38 1H39 2H39 CONECT C38 4 C39 C37 1H38 2H38 CONECT C37 4 C38 C36 1H37 2H37 CONECT C36 4 C37 C35 1H36 2H36 CONECT C35 4 C36 C34 1H35 2H35 CONECT C34 4 C35 C33 1H34 2H34 CONECT C33 4 C34 C32 1H33 2H33 CONECT C32 4 C33 C31 1H32 2H32 CONECT C31 3 C32 O19 O20 CONECT O20 1 C31 CONECT O19 2 C31 C30 CONECT C30 4 O19 C13 1H30 2H30 CONECT C13 4 C30 C12 H13 O17 CONECT O17 2 C13 C14 CONECT C14 3 O17 O18 C15 CONECT O18 1 C14 CONECT C15 4 C14 1H15 2H15 C16 CONECT C16 4 C15 1H16 2H16 C17 CONECT C17 4 C16 1H17 2H17 C18 CONECT C18 4 C17 1H18 2H18 C19 CONECT C19 4 C18 1H19 2H19 C20 CONECT C20 4 C19 1H20 2H20 C21 CONECT C21 4 C20 1H21 2H21 C22 CONECT C22 4 C21 1H22 2H22 C23 CONECT C23 4 C22 1H23 2H23 C24 CONECT C24 4 C23 1H24 2H24 C25 CONECT C25 4 C24 1H25 2H25 C26 CONECT C26 4 C25 1H26 2H26 C27 CONECT C27 4 C26 1H27 2H27 C28 CONECT C28 4 C27 1H28 2H28 C29 CONECT C29 4 C28 1H29 2H29 3H29 CONECT C12 4 C13 O16 1H12 2H12 CONECT O16 2 C12 P CONECT P 4 O16 O13 O15 O14 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 C49 H48 O2 CONECT O2 2 C48 C7 CONECT C7 4 O2 H7 O7 C8 CONECT O7 2 C7 C6 CONECT C6 4 O7 H6 C11 C10 CONECT C11 4 C6 1H11 2H11 O12 CONECT O12 2 C11 HO12 CONECT C10 4 C6 H10 O11 C9 CONECT O11 2 C10 HO11 CONECT C9 4 C10 H9 O10 C8 CONECT O10 2 C9 HO10 CONECT C8 4 C7 C9 H8 O9 CONECT O9 2 C8 HO9 CONECT C49 4 C48 C50 H49 O21 CONECT O21 2 C49 HO21 CONECT C50 4 C49 C51 H50 O22 CONECT O22 2 C50 HO22 CONECT C51 4 C50 C52 H51 O23 CONECT O23 2 C51 HO23 CONECT C52 4 C47 C51 O1 H52 CONECT O1 2 C52 C1 CONECT C1 4 O1 O H1 C2 CONECT O 2 C1 C CONECT C 4 O C5 H C4 CONECT C5 4 C O6 1H5 2H5 CONECT O6 2 C5 HO6 CONECT C4 4 C C3 H4 O5 CONECT O5 2 C4 HO5 CONECT C3 4 C4 C2 H3 O4 CONECT O4 2 C3 HO4 CONECT C2 4 C1 C3 H2 O3 CONECT O3 2 C2 HO3 CONECT HO6 1 O6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H 1 C CONECT H1 1 C1 CONECT H52 1 C52 CONECT H51 1 C51 CONECT HO23 1 O23 CONECT H50 1 C50 CONECT HO22 1 O22 CONECT H49 1 C49 CONECT HO21 1 O21 CONECT H48 1 C48 CONECT H7 1 C7 CONECT H6 1 C6 CONECT 1H11 1 C11 CONECT 2H11 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 H47 1 C47 CONECT HO14 1 O14 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 3H46 1 C46 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H4 1 C4 CONECT HO5 1 O5 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- HETNAM 2 XPX BIS(ALPHA-D-MANNOPYRANOSYLOXY)CYCLOHEXYL]OXY} HETNAM 3 XPX PHOSPHORYL)OXY]PROPANE-1,2-DIYL DIHEXADECANOATE FORMUL XPX C53 H99 O23 P1 RESIDUE XR2 82 CONECT C1 3 C C2 C11 CONECT C2 3 C1 H2 C3 CONECT C3 3 C2 H3 C4 CONECT C4 3 C3 H4 C12 CONECT C12 3 C4 N5 C11 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 N O 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 HN' C' CA' CONECT C' 3 N' O' C1' CONECT O' 1 C' CONECT C1' 3 C' C2' C11' CONECT C2' 3 C1' H2' C3' CONECT C3' 3 C2' H3' C4' CONECT C4' 3 C3' H4' C12' CONECT C12' 3 C4' N5' C11' CONECT N5' 2C12' C13' CONECT C13' 3 N5' C14' C6' CONECT C14' 3C13' N10' C9' CONECT N10' 3C14' C11' H10' CONECT C11' 3 C1' C12' N10' CONECT C9' 3C14' C8' C9A' CONECT C8' 3 C9' H8' C7' CONECT C7' 3 C8' H7' C6' CONECT C6' 3C13' C7' H6' CONECT C9A' 4 C9' H91' H92' H93' CONECT CA' 4 N' HA1' HA2' CB' CONECT CB' 4 CA' HB1' HB2' NG' CONECT NG' 4 CB' HG1' HG2' CD' CONECT CD' 4 CD NG' HD1' HD2' CONECT HN' 1 N' 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 H91' 1C9A' CONECT H92' 1C9A' CONECT H93' 1C9A' 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 HD1 1 CD CONECT HD2 1 CD CONECT HG1 1 NG CONECT HG2 1 NG CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA1 1 CA CONECT HA2 1 CA CONECT HN 1 N CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H10 1 N10 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H91 1 C9A CONECT H92 1 C9A CONECT H93 1 C9A CONECT H10' 1N10' END HET XR2 82 HETNAM XR2 1-METHYL-9-[12-(9-METHYLPHENAZIN-10-IUM-1-YL)-12-OXO- HETNAM 2 XR2 2,11-DIAZA-5,8-DIAZONIADODEC-1-ANOYL]PHENAZIN-10-IUM FORMUL XR2 C34 H38 N8 O2 RESIDUE XS2 91 CONECT C1 4 O1 O6 C2 H1 CONECT O1 2 C1 C6 CONECT C6 4 O1 1H6 2H6 3H6 CONECT C2 4 C1 C3 O2 H23 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 O3 H18 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 S1 H4 CONECT S1 2 C4 C7 CONECT C5 4 C4 O6 1H5 2H5 CONECT O6 2 C1 C5 CONECT C7 4 S1 O12 C8 H7 CONECT C8 4 C7 C9 O8 H17 CONECT O8 2 C8 HO8 CONECT C9 4 C8 C10 O9 H12 CONECT O9 2 C9 HO9 CONECT C10 4 C9 C11 S2 H10 CONECT S2 2 C10 C13 CONECT C11 4 C10 O12 1H11 2H11 CONECT O12 2 C7 C11 CONECT C13 4 S2 O18 C14 H13 CONECT C14 4 C13 C15 O14 H14 CONECT O14 2 C14 H11 CONECT C15 4 C14 C16 O15 H15 CONECT O15 2 C15 H9 CONECT C16 4 C15 C17 S3 H16 CONECT S3 2 C16 C19 CONECT C17 4 C16 O18 1H17 2H17 CONECT O18 2 C13 C17 CONECT C19 4 S3 O24 C20 H19 CONECT C21 4 C22 O21 C20 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 1H23 2H23 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 1H29 2H29 CONECT C28 4 C29 O28 C27 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT H1 1 C1 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H4 1 C4 CONECT H7 1 C7 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H10 1 C10 CONECT H13 1 C13 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H16 1 C16 CONECT H19 1 C19 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H22 1 C22 CONECT H25 1 C25 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT H28 1 C28 CONECT H2 1 O28 CONECT H27 1 C27 CONECT H3 1 O27 CONECT H26 1 C26 CONECT H5 1 O26 CONECT H21 1 C21 CONECT H6 1 O21 CONECT H20 1 C20 CONECT H8 1 O20 CONECT H15 1 C15 CONECT H9 1 O15 CONECT H14 1 C14 CONECT H11 1 O14 CONECT H12 1 C9 CONECT HO9 1 O9 CONECT H17 1 C8 CONECT HO8 1 O8 CONECT H18 1 C3 CONECT HO3 1 O3 CONECT H23 1 C2 CONECT HO2 1 O2 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 C17 N1 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 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 C5 S6 1H6 2H6 CONECT S6 2 C6 C7 CONECT C7 4 S6 O9 C8 H7 CONECT O9 2 C7 C11 CONECT C11 4 O9 C10 1H11 2H11 CONECT C10 4 C11 O8 C9 H10 CONECT O8 2 C10 HO8 CONECT C9 4 C10 C8 O7 H9 CONECT O7 2 C9 HO7 CONECT C8 4 C7 C9 O6 H8 CONECT O6 2 C8 HO6 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H14 1 C14 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 H8 1 C8 CONECT HO6 1 O6 CONECT H9 1 C9 CONECT HO7 1 O7 END HET XTG 53 HETSYN XTG 4-NITROPHENYL-(6-S-ALPHA-D-XYLOPYRANOSYL)-BETA-D- HETSYN 2 XTG GLUCOPYRANOSIDE HETNAM XTG 4-NITROPHENYL 6-THIO-6-S-ALPHA-D-XYLOPYRANOSYL-BETA-D- HETNAM 2 XTG GLUCOPYRANOSIDE FORMUL XTG C17 H23 N1 O11 S1 RESIDUE XTH 39 CONECT O3P 2 P 3HOP CONECT P 4 O3P O1P O6' O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O6' 2 P C6' CONECT C6' 4 O6' C5' 1H6' 2H6' CONECT C5' 4 C6' O5' C4' H5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' H4T' CONECT C3' 4 C4' C2' 1H3' 2H3' CONECT C2' 4 C3' C1' 1H2' 2H2' CONECT C1' 4 C2' N1 O5' 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 C6 C5M CONECT C5M 4 C5 1H5M 2H5M 3H5M CONECT C6 3 N1 C5 H6 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H4T' 1 O4' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 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- HETNAM 2 XTH HEXOPYRANOSYL)-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE FORMUL XTH C11 H17 N2 O8 P1 RESIDUE XTY 42 CONECT P 4 O3P O2P O5' O1P CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT C5' 4 C4' O5' 1H5' 2H5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C3' C1' 1H2' 2H2' CONECT C1' 4 O4' C2' C8 H1' CONECT O5' 2 P C5' CONECT C2 3 N3 O2 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 CP C6 CONECT C6 3 C5 N C8 CONECT N 3 C2 C6 HN CONECT CP 3 C5 C7 HP CONECT CD 3 C7 C8 HD CONECT C8 3 C1' C6 CD CONECT C7 3 CP CD C7A CONECT C7A 4 C7 1H7A 2H7A 3H7A CONECT O3' 2 C3' H3T CONECT O3P 2 P HO3P CONECT HO1P 1 O1P CONECT HO3P 1 O3P CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT HN 1 N CONECT HP 1 CP CONECT HD 1 CD CONECT 1H7A 1 C7A CONECT 2H7A 1 C7A CONECT 3H7A 1 C7A CONECT H3T 1 O3' END HET XTY 42 HETNAM XTY (1R)-1,4-ANHYDRO-2-DEOXY-1-(6-METHYL-2,4-DIOXO-1,2,3, HETNAM 2 XTY 4-TETRAHYDROQUINAZOLIN-8-YL)-5-O-PHOSPHONO-D-ERYTHRO- HETNAM 3 XTY PENTITOL FORMUL XTY C14 H17 N2 O8 P1 RESIDUE XUG 41 CONECT O6 1 C6 CONECT C6 3 O6 N1 C5 CONECT C5 3 C6 C4 N7 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 1HN2 2HN2 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* 4SE2* 1HA* 2HA* 3HA* CONECT C3* 4 C2* C4* O3* H3* CONECT O3* 2 C3* H3T CONECT C4* 4 O4* C3* C5* H4* 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 2HOP CONECT O3P 2 P 3HOP CONECT H8 1 C8 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT 1HA* 1 CA* CONECT 2HA* 1 CA* CONECT 3HA* 1 CA* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P END HET XUG 41 HETSYN XUG (D)-2'-METHYLSELENYL-2'-DEOXYGUANOSINE-5'-PHOSPHATE HETNAM XUG 2'-SE-METHYL-2'-SELENOGUANOSINE 5'-(DIHYDROGEN HETNAM 2 XUG PHOSPHATE) FORMUL XUG C11 H16 N5 O7 P1 SE1 RESIDUE XUL 20 CONECT C1 4 C2 O1 1H1 2H1 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 1H5 2H5 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 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 1HO4 CONECT O5 2 C5 1HO5 CONECT N2 3 C1 C2 C3 CONECT N7 3 C1 C6 C7 CONECT C1 3 O1 N2 N7 CONECT C2 4 N2 C20 1H2 2H2 CONECT C3 4 N2 C4 C31 1H3 CONECT C4 4 O4 C3 C5 1H4 CONECT C5 4 O5 C4 C6 1H5 CONECT C6 4 N7 C5 C61 1H6 CONECT C7 4 N7 C70 1H7 2H7 CONECT C31 4 C3 C32 1H31 2H31 CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C34 1H33 CONECT C34 3 C33 C35 1H34 CONECT C35 3 C34 C36 1H35 CONECT C36 3 C35 C37 1H36 CONECT C37 3 C32 C36 1H37 CONECT C61 4 C6 C62 1H61 2H61 CONECT C62 3 C61 C63 C67 CONECT C63 3 C62 C64 1H63 CONECT C64 3 C63 C65 1H64 CONECT C65 3 C64 C66 1H65 CONECT C66 3 C65 C67 1H66 CONECT C67 3 C62 C66 1H67 CONECT C20 3 C2 C21 C25 CONECT C21 3 C20 C22 1H21 CONECT C22 3 C21 C23 C26 CONECT C23 3 C22 C24 1H23 CONECT C24 3 C23 C25 1H24 CONECT C25 3 C20 C24 1H25 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 1H28 CONECT S29 2 C27 C29 CONECT C29 3 C28 S29 1H29 CONECT C70 3 C7 C71 C75 CONECT C71 3 C70 C72 1H71 CONECT C72 3 C71 C73 C76 CONECT C73 3 C72 C74 1H73 CONECT C74 3 C73 C75 1H74 CONECT C75 3 C70 C74 1H75 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 1H78 CONECT S79 2 C77 C79 CONECT C79 3 C78 S79 1H79 CONECT 1H28 1 C28 CONECT 1H29 1 C29 CONECT HN26 1 N26 CONECT 1H23 1 C23 CONECT 1H24 1 C24 CONECT 1H25 1 C25 CONECT 1H21 1 C21 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H37 1 C37 CONECT 1H36 1 C36 CONECT 1H35 1 C35 CONECT 1H34 1 C34 CONECT 1H33 1 C33 CONECT 1H4 1 C4 CONECT 1HO4 1 O4 CONECT 1H5 1 C5 CONECT 1HO5 1 O5 CONECT 1H6 1 C6 CONECT 1H61 1 C61 CONECT 2H61 1 C61 CONECT 1H67 1 C67 CONECT 1H66 1 C66 CONECT 1H65 1 C65 CONECT 1H64 1 C64 CONECT 1H63 1 C63 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H71 1 C71 CONECT 1H75 1 C75 CONECT 1H74 1 C74 CONECT 1H73 1 C73 CONECT HN76 1 N76 CONECT 1H78 1 C78 CONECT 1H79 1 C79 END HET XV6 92 HETSYN XV6 XV638 HETNAM XV6 [4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-3,3'-[[TETRAHYDRO-5, HETNAM 2 XV6 6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3- HETNAM 3 XV6 DIAZEPINE-1,3(2H)-DIYL] BIS(METHYLENE)]BIS[N-2- HETNAM 4 XV6 THIAZOLYLBENZAMIDE] FORMUL XV6 C41 H38 N6 O5 S2 RESIDUE XX5 50 CONECT O1 1 C2 CONECT C2 3 O1 O3 C4 CONECT O3 1 C2 CONECT C4 4 C2 C5 N9 HC4 CONECT C5 4 C4 C6 1HC5 2HC5 CONECT C6 4 C5 C7 C8 HC6 CONECT C7 4 C6 1HC7 2HC7 3HC7 CONECT C8 4 C6 1HC8 2HC8 3HC8 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 1H14 2H14 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 1H20 2H20 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C25 CL24 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 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 3HC7 1 C7 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 3HC8 1 C8 CONECT HC6 1 C6 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT HC4 1 C4 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H12 1 O12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H22 1 C22 CONECT H26 1 C26 CONECT H25 1 C25 END HET XX5 50 HETSYN XX5 MLN-4760 HETNAM XX5 (S,S)-2-{1-CARBOXY-2-[3-(3,5-DICHLORO-BENZYL)-3H- HETNAM 2 XX5 IMIDAZOL-4-YL]-ETHYLAMINO}-4-METHYL-PENTANOIC ACID FORMUL XX5 C19 H22 N3 O4 CL2 RESIDUE XXX 48 CONECT O3 2 C4 HO3 CONECT C4 4 O3 C5 C9 H4 CONECT C5 4 C4 C6 O4 H5 CONECT O4 2 C5 HO4 CONECT C6 4 C5 C7 N1 H6 CONECT N1 3 C6 1HN1 2HN1 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 N2 H8 CONECT N2 3 C8 1HN2 2HN2 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 1H12 2H12 CONECT N3 3 C12 1HN3 2HN3 CONECT C13 4 C11 C14 O7 H13 CONECT O7 2 C13 HO7 CONECT C14 4 C13 C15 O8 H14 CONECT O8 2 C14 HO8 CONECT C15 4 C10 C14 N4 H15 CONECT N4 3 C15 1HN4 2HN4 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H6 1 C6 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H5 1 C5 CONECT HO4 1 O4 CONECT H4 1 C4 CONECT HO3 1 O3 CONECT H15 1 C15 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT H14 1 C14 CONECT HO8 1 O8 CONECT H13 1 C13 CONECT HO7 1 O7 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- HETNAM 2 XXX DIHYDROXYCYCLOHEXYLOXY)-5-AMINO-2-(AMINOMETHYL)- HETNAM 3 XXX TETRAHYDRO-2H-PYRAN-3,4-DIOL FORMUL XXX C12 H26 N4 O6 RESIDUE XXY 36 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 CA1 4 C1 CB1 HA1 N1 CONECT N1 3 CA1 1HN1 2HN1 CONECT CB1 4 CA1 OG1 HB1 CG1 CONECT CG1 4 CB1 1HG1 2HG1 3HG1 CONECT OG1 2 CB1 HOG1 CONECT CA3 4 N3 1HA3 2HA3 C3 CONECT C3 3 CA3 H3 O3 CONECT O3 1 C3 CONECT CB2 4 CA2 1HB2 2HB2 CG2 CONECT CG2 3 CB2 CD2 ND1 CONECT ND1 2 CG2 CE1 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CE1 CD2 HE2 CONECT CD2 3 CG2 NE2 HD2 CONECT HOG1 1 OG1 CONECT HB1 1 CB1 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 3HG1 1 CG1 CONECT HA1 1 CA1 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HA3 1 CA3 CONECT 2HA3 1 CA3 CONECT H3 1 C3 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 NE2 END HET XXY 36 HETSYN XXY CHROMOPHORE THR-HIS-GLY HETNAM XXY 4-((1H-IMIDAZOL-4-YL)METHYL)-2-(1-AMINO-2- HETNAM 2 XXY HYDROXYPROPYL)-1-(2-OXOETHYL)-1H-IMIDAZOL-5-OLATE FORMUL XXY C12 H16 N5 O3 1- RESIDUE XY2 36 CONECT C1 3 C21 C2 N8 CONECT C2 3 C1 N5 C3 CONECT C3 3 C2 N7 C4 CONECT C19 4 C17 1H19 2H19 3H19 CONECT C17 3 C19 N15 O18 CONECT O18 1 C17 CONECT N15 3 C17 C16 C14 CONECT C16 4 N15 1H16 2H16 3H16 CONECT C14 4 N15 C13 1H14 2H14 CONECT C13 4 C14 N11 1H13 2H13 CONECT N11 3 C13 C12 C4 CONECT C12 4 N11 1H12 2H12 3H12 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 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT H20 1 C20 CONECT H21 1 C21 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 END HET XY2 36 HETNAM XY2 N,N'-DIMETHYL-N-(ACETYL)-N'-(7-NITROBENZ-2-OXA-1,3- HETNAM 2 XY2 DIAZOL-4-YL)ETHYLENEDIAMINE FORMUL XY2 C12 H15 N5 O4 RESIDUE XYA 32 CONECT O5' 2 H5' C5' CONECT C5' 4 O5' 1H5' 2H5' C4' CONECT C4' 4 C5' H4' O4' C3' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' H1' N9 C2' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 H8 N7 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 H2 N3 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT N6 3 C6 1HN6 2HN6 CONECT C2' 4 C1' H2' O2' C3' CONECT O2' 2 C2' H1 CONECT C3' 4 C4' C2' H3' O3' CONECT O3' 2 C3' H3 CONECT H5' 1 O5' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 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- HETNAM 2 XYA TETRAHYDRO-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 1H8 2H8 3H8 CONECT C9 4 C2 1H9 2H9 3H9 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT H6 1 C6 CONECT H1N 1 N CONECT H2N 1 N CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 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 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 F5 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 H5 1 C5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT HO4 1 O4 CONECT HO3 1 O3 END HET XYF 19 HETNAM XYF 5(R)-5-FLUORO-BETA-D-XYLOPYRANOSYL-ENZYME INTERMEDIATE FORMUL XYF C5 H8 O5 F1 RESIDUE XYH 21 CONECT O1B 1 C1 CONECT O1A 1 C1 CONECT C1 3 O1B O1A C2 CONECT C2 4 C1 OH2 C3 1H2 CONECT OH2 2 C2 HO2 CONECT C3 4 C2 OH3 C4 1H3 CONECT OH3 2 C3 HO3 CONECT C4 4 C3 OH4 C5 1H4 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 HO2 1 OH2 CONECT 1H2 1 C2 CONECT 1H3 1 C3 CONECT HO3 1 OH3 CONECT 1H4 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 1H1 2H1 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 1H5 2H5 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 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 1H5B 2H5B 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 HO2B 1 O2B CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H4B 1 C4B CONECT HO4B 1 O4B CONECT 1H5B 1 C5B CONECT 2H5B 1 C5B 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 1H5 2H5 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 1H5 1 C5 CONECT 2H5 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 H1 O1 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 1H5 2H5 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 1H5 1 C5 CONECT 2H5 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 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 1H2* 2H2* 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 H6 CA 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 1HB 2HB 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 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT *HO3 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H2 1 C2 CONECT H6 1 N6 CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 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 CONECT Y 0 END HET Y1 1 HETNAM Y1 YTTRIUM ION FORMUL Y1 Y1 2+ RESIDUE Y12 48 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C7 C6 CONECT C7 4 C5 C8 1H7 2H7 CONECT C8 4 C7 N9 1H8 2H8 CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 C11 O27 CONECT O27 1 C10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C18 CONECT C18 3 C13 C17 H18 CONECT C17 3 C18 C16 O23 CONECT O23 2 C17 C24 CONECT C24 3 O23 C25 O26 CONECT O26 1 C24 CONECT C25 4 C24 1H25 2H25 3H25 CONECT C16 3 C17 O19 C15 CONECT O19 2 C16 C20 CONECT C20 3 O19 C21 O22 CONECT O22 1 C20 CONECT C21 4 C20 1H21 2H21 3H21 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 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H11 1 C11 CONECT HN9 1 N9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H18 1 C18 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 END HET Y12 48 HETNAM Y12 4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}- HETNAM 2 Y12 1,2-PHENYLENE DIACETATE FORMUL Y12 C21 H21 N1 O5 RESIDUE Y13 39 CONECT C2 3 O16 C3 C1 CONECT O16 2 C2 H16 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 C7 CONECT C7 4 C5 C8 1H7 2H7 CONECT C8 4 C7 N9 1H8 2H8 CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 O27 C11 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 H3 1 C3 CONECT H4 1 C4 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 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 H6 1 C6 CONECT H1 1 C1 END HET Y13 39 HETNAM Y13 (2E)-3-(3,4-DIHYDROXYPHENYL)-N-[2-(4-HYDROXYPHENYL) HETNAM 2 Y13 ETHYL]ACRYLAMIDE FORMUL Y13 C17 H17 N1 O4 RESIDUE Y27 39 CONECT O23 1 C22 CONECT C22 3 O23 C31 N21 CONECT C31 4 C22 C32 H31 C36 CONECT C36 4 C31 1H36 2H36 C35 CONECT C35 4 C36 C34 1H35 2H35 CONECT C34 4 C35 C41 H34 C33 CONECT C33 4 C34 1H33 2H33 C32 CONECT C32 4 C31 C33 1H32 2H32 CONECT C41 4 C34 N43 H41 C42 CONECT C42 4 C41 1H42 2H42 3H42 CONECT N43 3 C41 1H43 2H43 CONECT N21 3 C22 H21 C14 CONECT C14 3 N21 C13 C15 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 1H43 1 N43 CONECT 2H43 1 N43 CONECT H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 CONECT H34 1 C34 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H31 1 C31 CONECT H21 1 N21 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H35 1 C35 CONECT 2H35 1 C35 END HET Y27 39 HETNAM Y27 (R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) HETNAM 2 Y27 CYCLOHEXANECARBOXAMIDE 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 1H18 2H18 3H18 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 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 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 YB 1 CONECT YB 0 END HET YB 1 HETNAM YB YTTERBIUM (III) ION FORMUL YB YB1 3+ 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 1H12 2H12 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 C11 C28 H8 CONECT C28 3 C8 C9 S41 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 1H11 2H11 CONECT C25 4 C11 C13 1H25 2H25 CONECT C13 4 C25 C14 1H13 2H13 CONECT C14 4 C13 N3 1H14 2H14 CONECT N3 3 C14 C33 HN3 CONECT C33 3 N3 O37 C16 CONECT O37 1 C33 CONECT C16 3 C33 C24 C20 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 C5 C29 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 1H12 1 C12 CONECT 2H12 1 C12 CONECT H36 1 O36 CONECT HN4 1 N4 CONECT H8 1 C8 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT HN3 1 N3 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H27 1 C27 CONECT H10 1 C10 CONECT H32 1 C32 CONECT H19 1 C19 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H15 1 C15 CONECT H7 1 C7 END HET YBH 68 HETNAM YBH 4-OXO-3-{6-[4-(QUINOXALIN-2-YLOXY)-BENZOYLAMINO]-2- HETNAM 2 YBH THIOPHEN-2-YL-HEXANOYLAMINO}-BUTYRIC ACID FORMUL YBH C29 H28 N4 O6 S1 RESIDUE YBT 34 CONECT Y1 5 O1 O2 O4 O5 N1 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 1H2 2H2 CONECT C3 4 O2 C1 1H3 2H3 CONECT C4 4 O3 C1 1H4 2H4 CONECT C5 4 N1 C6 1H5 2H5 CONECT C6 4 O4 C5 1H6 2H6 CONECT C7 4 N1 C8 1H7 2H7 CONECT C8 4 O5 C7 1H8 2H8 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 END HET YBT 34 HETNAM YBT BIS-(2-HYDROXYETHYL)AMINO-TRIS(HYDROXYMETHYL)METHANE HETNAM 2 YBT YTTRIUM FORMUL YBT C8 H19 N1 O5 Y1 RESIDUE YCM 21 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG 1HB 2HB CONECT SG 2 CB CD CONECT CD 4 SG CE 1HD 2HD CONECT CE 3 CD OZ1 NZ2 CONECT OZ1 1 CE CONECT NZ2 3 CE 1HZ 2HZ 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 1HB 1 CB CONECT 2HB 1 CB CONECT HXT 1 OXT CONECT 1HZ 1 NZ2 CONECT 2HZ 1 NZ2 CONECT 1HD 1 CD CONECT 2HD 1 CD 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 YF1 19 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 3 C1 N1 N3 CONECT N1 3 C2 C3 HN1 CONECT C3 3 N1 C4 H3 CONECT C4 3 C3 C5 C6 CONECT C5 4 C4 1H5 2H5 3H5 CONECT C6 3 C4 N2 N3 CONECT N2 3 C6 1HN2 2HN2 CONECT N3 2 C2 C6 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 END HET YF1 19 HETNAM YF1 2,5-DIMETHYLPYRIMIDIN-4-AMINE FORMUL YF1 C6 H10 N3 RESIDUE YF3 30 CONECT N1' 2 C6' C2' CONECT C2' 3 N1' CM2 N3' CONECT CM2 4 C2' 1HM2 2HM2 3HM2 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' C5' N4' CONECT N4' 3 C4' 1H4' 2H4' CONECT C5' 3 C4' C7' C6' CONECT C6' 3 N1' C5' H6' CONECT C7' 4 C5' N3 1H7' 2H7' CONECT N3 3 C7' C4 HN3 CONECT C4 4 N3 CM4 C2 H4 CONECT CM4 4 C4 1HM4 2HM4 3HM4 CONECT S1 2 C2 HS1 CONECT C2 4 C4 S1 1H2 2H2 CONECT 1HM4 1 CM4 CONECT 2HM4 1 CM4 CONECT 3HM4 1 CM4 CONECT H4 1 C4 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HS1 1 S1 CONECT HN3 1 N3 CONECT 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT H6' 1 C6' CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT 1H4' 1 N4' CONECT 2H4' 1 N4' END HET YF3 30 HETNAM YF3 2-{[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]AMINO} HETNAM 2 YF3 PROPANE-1-THIOL FORMUL YF3 C9 H16 N4 S1 RESIDUE YF4 29 CONECT N1' 2 C6' C2' CONECT C2' 3 N1' CM2 N3' CONECT CM2 4 C2' 1HM2 2HM2 3HM2 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' C5' N4' CONECT N4' 3 C4' 1H4' 2H4' CONECT C5' 3 C4' C7' C6' CONECT C6' 3 N1' C5' H6' CONECT C7' 4 C5' N3 1H7' 2H7' CONECT CM4 4 C4 1HM4 2HM4 3HM4 CONECT C4 4 CM4 N3 1H4 2H4 CONECT N3 3 C7' C4 C2 CONECT C2 4 N3 1H2 2H2 3H2 CONECT 1HM4 1 CM4 CONECT 2HM4 1 CM4 CONECT 3HM4 1 CM4 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT H6' 1 C6' CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT 1H4' 1 N4' CONECT 2H4' 1 N4' END HET YF4 29 HETNAM YF4 5-{[ETHYL(METHYL)AMINO]METHYL}-2-METHYL-5,6- HETNAM 2 YF4 DIHYDROPYRIMIDIN-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 C4 C3 CONECT C3 4 N3 1H3 2H3 3H3 CONECT C4 3 N3 N9 C5 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 1H10 2H10 3H10 CONECT C11 3 N2 C10 C12 CONECT C12 3 N1 C11 C13 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 N20 H15 CONECT C16 3 C15 O18 O17 CONECT O17 1 C16 CONECT O18 2 C16 C19 CONECT C19 4 O18 1H19 2H19 3H19 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 1H24 2H24 3H24 CONECT C1* 4 N9 C2* O4* H1* CONECT C2* 4 C1* C3* O2* H2* CONECT O2* 2 C2* *HO2 CONECT C3* 4 C2* C4* O3* H3* CONECT O3* 2 C3* *HO3 CONECT C4* 4 C3* O4* C5* H4* CONECT O4* 2 C1* C4* 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 2HOP CONECT O3P 2 P 3HOP CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H15 1 C15 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT HN2 1 N20 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P END HET YG 69 HETSYN YG Y-BASE; 1H-IMIDAZO(1,2-ALPHA)PURINE-7-BUTANOIC ACID,4, HETSYN 2 YG 9-DIHYDRO-ALPHA-((METHOXYCARBONYL)AMINO)-4,6-DIMETHYL- HETSYN 3 YG 9-OXO-METHYL ESTER HETNAM YG WYBUTOSINE FORMUL YG C21 H29 N6 O12 P1 RESIDUE YMA 66 CONECT O8 1 C2 CONECT C2 3 O8 C1 O7 CONECT O7 2 C2 HO7 CONECT C1 4 C2 N1 1H1 2H1 CONECT N1 3 C1 C10 C3 CONECT C10 4 N1 C11 1H10 2H10 CONECT C11 4 C10 N3 1H11 2H11 CONECT N3 3 C11 C12 C14 CONECT C14 4 N3 1H14 2H14 C15 CONECT C15 3 C14 O6 N5 CONECT N5 3 C15 HN5 C16 CONECT C16 4 N5 1H16 2H16 C18 CONECT C18 4 C16 1H18 2H18 S2 CONECT S2 2 C18 HS2 CONECT O6 1 C15 CONECT C12 4 N3 C13 1H12 2H12 CONECT C13 3 C12 O4 O3 CONECT O4 2 C13 HO4 CONECT O3 1 C13 CONECT C3 4 N1 1H3 2H3 C4 CONECT C4 4 C3 1H4 2H4 N2 CONECT N2 3 C4 C5 C7 CONECT C5 4 N2 1H5 2H5 C6 CONECT C6 3 C5 O2 O1 CONECT O2 1 C6 CONECT O1 2 C6 HO1 CONECT C7 4 N2 1H7 2H7 C8 CONECT C8 3 C7 O5 N4 CONECT O5 1 C8 CONECT N4 3 C8 HN4 C9 CONECT C9 4 N4 1H9 2H9 C17 CONECT C17 4 C9 1H17 2H17 S1 CONECT S1 2 C17 HS1 CONECT HO4 1 O4 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT HN5 1 N5 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT HS2 1 S2 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT HO7 1 O7 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT HO1 1 O1 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT HN4 1 N4 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H17 1 C17 CONECT 2H17 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- HETNAM 2 YMA PENTAAZA-1,19-DITHIANONADECANE FORMUL YMA C18 H33 N5 O8 S2 RESIDUE YML 41 CONECT C8 4 C9 C7 CAA H8 CONECT C4 4 C3 CAC C5 H4 CONECT C3 3 C4 OC3 C2 CONECT C7 4 C8 C6 1H7 2H7 CONECT C6 4 C7 C5 CAB H6 CONECT C2 4 C3 P1 1H2 2H2 CONECT C5 4 C4 C6 OC5 H5 CONECT C9 4 C8 OC9 1H9 2H9 CONECT P1 4 C2 O2P O3P O1P CONECT O1P 2 P1 HO1P CONECT O2P 1 P1 CONECT OC3 1 C3 CONECT CAC 4 C4 1HAC 2HAC 3HAC CONECT OC5 2 C5 HOC5 CONECT CAB 4 C6 1HAB 2HAB 3HAB CONECT CAA 4 C8 1HAA 2HAA 3HAA CONECT OC9 2 C9 HOC9 CONECT O3P 2 P1 HO3P CONECT H8 1 C8 CONECT H4 1 C4 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H6 1 C6 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H5 1 C5 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT HO1P 1 O1P CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 3HAC 1 CAC CONECT HOC5 1 OC5 CONECT 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT 3HAB 1 CAB CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 3HAA 1 CAA CONECT HOC9 1 OC9 CONECT HO3P 1 O3P END HET YML 41 HETNAM YML [(3R,4S,5S,7R)-4,8-DIHYDROXY-3,5,7-TRIMETHYL-2- HETNAM 2 YML OXOOCTYL]PHOSPHONIC ACID FORMUL YML C11 H23 O6 P1 RESIDUE YOF 24 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG 1HB 2HB 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 HO CONECT F 1 CE1 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HO 1 OH CONECT HXT 1 OXT END HET YOF 24 HETNAM YOF 3-FLUOROTYROSINE FORMUL YOF C9 H10 N1 O3 F1 RESIDUE YOK 48 CONECT O1A 2 H1A CGA CONECT CGA 3 O1A O2A CBA CONECT O2A 1 CGA CONECT CBA 4 CGA 1HBA 2HBA CAA CONECT CAA 4 CBA 1HAA 2HAA CC5 CONECT CC5 3 CAA CC4 CC6 CONECT CC4 3 CC5 HC4 CC3 CONECT CC3 3 CC4 HC3 CC2 CONECT CC2 3 CC3 CC1 NB CONECT NB 3 CC2 CB FE CONECT FE 4 NB OA NA OB CONECT OB 2FE CB2 CONECT CB2 3 OB CB3 CB1 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 2FE 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 3FE CA CC1 CONECT CC1 3 CC2 NA CC6 CONECT CC6 3 CC5 CC1 HC6 CONECT H1A 1 O1A CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT HC4 1 CC4 CONECT HC3 1 CC3 CONECT HC6 1 CC6 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 YOK 48 HETSYN YOK SALOPHEN-10-PROPIONATE IRON CHELATE HETNAM YOK [[2,2'-[4-CARBOXYETHYL-1,2- HETNAM 2 YOK PHENYLENEBIS(NITRILOMETHYLIDYNE)]BIS[PHENOLATO]](2-)- HETNAM 3 YOK N,N',O,O']-IRON FORMUL YOK C23 H18 N2 O4 FE1 RESIDUE YOL 42 CONECT O2A 2 H2A CAA CONECT CAA 3 O2A O1A CC5 CONECT O1A 1 CAA CONECT CC5 3 CAA CC4 CC6 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 HA CA1 CONECT CA1 3 CA CA6 CA2 CONECT CA6 3 CA1 HA6 CA5 CONECT CA5 3 CA6 HA5 CA4 CONECT CA4 3 CA5 HA4 CA3 CONECT CA3 3 CA4 HA3 CA2 CONECT CA2 3 CA1 CA3 OA CONECT OA 2 CA2 FE CONECT FE 4 NA OA OB NB CONECT OB 2FE CB2 CONECT CB2 3 OB CB3 CB1 CONECT CB3 3 CB2 HB3 CB4 CONECT CB4 3 CB3 HB4 CB5 CONECT CB5 3 CB4 HB5 CB6 CONECT CB6 3 CB5 HB6 CB1 CONECT CB1 3 CB2 CB6 CB CONECT CB 3 CB1 HB NB CONECT NB 3 CC2 FE CB CONECT H2A 1 O2A CONECT HC4 1 CC4 CONECT HC3 1 CC3 CONECT HC6 1 CC6 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 N2 O4 FE1 RESIDUE YOM 39 CONECT CA4 3 CA3 HA4 CA5 CONECT CA5 3 CA4 HA5 CA6 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 3FE CB CC2 CONECT CC2 3 CC1 NB CC3 CONECT CC3 3 CC2 HC3 CC4 CONECT CC4 3 CC3 HC4 CC5 CONECT CC5 3 CC6 CC4 HC5 CONECT OB 2FE CB2 CONECT CB2 3 OB CB1 CB3 CONECT CB1 3 CB2 CB6 CB CONECT CB 3 NB CB1 HB CONECT CB6 3 CB1 CB5 HB6 CONECT CB5 3 CB6 CB4 HB5 CONECT CB4 3 CB5 HB4 CB3 CONECT CB3 3 CB2 CB4 HB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB6 1 CB6 CONECT HB 1 CB CONECT HC3 1 CC3 CONECT HC4 1 CC4 CONECT HC5 1 CC5 CONECT HC6 1 CC6 CONECT HA 1 CA CONECT HB3 1 CB3 CONECT HA3 1 CA3 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HA6 1 CA6 END HET YOM 39 HETSYN YOM SALOPHEN IRON CHELATE HETNAM YOM 2,2'-[1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)] HETNAM 2 YOM BIS[PHENOLATO]](2-)-N,N',O,O']-IRON FORMUL YOM C20 H14 N2 O2 FE1 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 1H22 2H22 CONECT C23 4 C22 O26 1H23 2H23 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 1H39 2H39 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 1H49 2H49 CONECT C50 4 C49 1H50 2H50 3H50 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 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT H40 1 C40 CONECT H44 1 O44 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT 3H50 1 C50 END HET YPA 55 HETNAM YPA (S)-3-(4-(2-CARBAZOL-9-YL-ETHOXY)-PHENYL)-2-ETHOXY- HETNAM 2 YPA PROPIONIC ACID FORMUL YPA C25 H25 N1 O4 RESIDUE YRR 23 CONECT O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 1 P CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1HC5 2HC5 CONECT C4* 4 C5* N4* C3* HC4 CONECT N4* 3 C4* C1* HN4 CONECT C3* 4 C4* O3* C2* HC3 CONECT O3* 2 C3* H3T CONECT C2* 4 C3* C1* 1HC2 2HC2 CONECT C1* 4 N4* C2* 1HC1 2HC1 CONECT 3HOP 1 O3P CONECT 1HC5 1 C5* CONECT 2HC5 1 C5* CONECT HC4 1 C4* CONECT HN4 1 N4* CONECT HC3 1 C3* CONECT 1HC2 1 C2* CONECT 2HC2 1 C2* CONECT 1HC1 1 C1* CONECT 2HC1 1 C1* CONECT H3T 1 O3* END HET YRR 23 HETNAM YRR 3-HYDROXY-PYRROLIDIN-2-YLMETHYL-MONOPHOSPHATE GROUP FORMUL YRR C5 H11 N1 O5 P1 RESIDUE YSA 58 CONECT CD1 3 CG HD1 CE1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 OH CE2 CONECT OH 2 CZ HOH CONECT CE2 3 CZ HE2 CD2 CONECT CD2 3 CE2 HD2 CG CONECT CG 3 CD1 CD2 CB CONECT CB 4 CG 1HB 2HB CA CONECT CA 4 CB HA N C CONECT N 3 CA 1HN 2HN CONECT C 3 CA O NAT CONECT O 1 C CONECT NAT 3 C HAT SBI CONECT SBI 4 NAT OAD OAE O5* CONECT OAD 1 SBI CONECT OAE 1 SBI CONECT O5* 2 SBI C5* CONECT C5* 4 O5* 1H5* 2H5* C4* CONECT C4* 4 C5* H4* O4* C3* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* H3* O3* CONECT O3* 2 C3* H3 CONECT C2* 4 C3* C1* H2* O2* CONECT O2* 2 C2* H1 CONECT C1* 4 O4* C2* H1* N9 CONECT N9 3 C1* C8 C4 CONECT C8 3 N9 H8 N7 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 H2 N1 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 1HN6 2HN6 CONECT HOH 1 OH CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT HAT 1 NAT CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H2* 1 C2* CONECT H1 1 O2* CONECT H3* 1 C3* CONECT H3 1 O3* 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 C5 H1 N2 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 C11 C7 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 1H15 2H15 C16 CONECT C16 4 C15 C17 C18 C19 CONECT C17 4 C16 1H17 2H17 3H17 CONECT C18 4 C16 1H18 2H18 3H18 CONECT C19 4 C16 1H19 2H19 3H19 CONECT C20 3 C5 O21 O22 CONECT O21 2 C20 H21 CONECT O22 1 C20 CONECT H21 1 O21 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H11 1 C11 CONECT H10 1 C10 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT H7 1 C7 END HET YSH 39 HETSYN YSH Y-700 HETNAM YSH 1-[3-CYANO-4-(NEOPENTYLOXY)PHENYL]-1H-PYRAZOLE-4- HETNAM 2 YSH CARBOXYLIC ACID FORMUL YSH C16 H17 N3 O3 RESIDUE YT3 1 CONECT Y 0 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 OBE OBG CONECT OBI 2 PBF HOBI CONECT OBG 2 PBF HOBG CONECT OBE 2 PBF CBD CONECT CBD 3 OBE CBJ CBC 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 CAG CAF HAZ CONECT CAF 4 CAZ CAG CAC HAF CONECT CAC 3 CAF OAD NAB CONECT OAD 1 CAC CONECT NAB 3 CAC CAA HNAB CONECT CAA 4 NAB 1HAA 2HAA 3HAA CONECT CAG 4 CAZ CAF CAH HAG CONECT CAH 3 CAG NAJ OAI CONECT OAI 1 CAH CONECT NAJ 3 CAH CAK HNAJ CONECT CAK 4 NAJ CAW CAL HAK CONECT CAW 4 CAK CAY CAX HAW CONECT CAX 4 CAW 1HAX 2HAX 3HAX CONECT CAY 4 CAW 1HAY 2HAY 3HAY CONECT CAL 3 CAK NAN OAM CONECT OAM 1 CAL CONECT NAN 3 CAL CAO HNAN CONECT CAO 4 NAN CAP CAT HAO CONECT CAT 3 CAO NAU OAV CONECT OAV 1 CAT CONECT NAU 3 CAT 1HAU 2HAU CONECT CAP 4 CAO CAQ 1HAP 2HAP CONECT CAQ 3 CAP NAR OAS CONECT OAS 1 CAQ CONECT NAR 3 CAQ 1HAR 2HAR 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 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 3HAA 1 CAA CONECT HAG 1 CAG CONECT HNAJ 1 NAJ CONECT HAK 1 CAK CONECT HAW 1 CAW CONECT 1HAX 1 CAX CONECT 2HAX 1 CAX CONECT 3HAX 1 CAX CONECT 1HAY 1 CAY CONECT 2HAY 1 CAY CONECT 3HAY 1 CAY CONECT HNAN 1 NAN CONECT HAO 1 CAO CONECT 1HAU 1 NAU CONECT 2HAU 1 NAU CONECT 1HAP 1 CAP CONECT 2HAP 1 CAP CONECT 1HAR 1 NAR CONECT 2HAR 1 NAR END HET YVN 66 HETNAM YVN N-({(1R,2R,3S)-2-[(METHYLAMINO)CARBONYL]-3-[4- HETNAM 2 YVN (PHOSPHONOOXY)PHENYL]CYCLOPROPYL}CARBONYL)-L-VALYL-L- HETNAM 3 YVN ASPARTAMIDE FORMUL YVN C21 H30 N5 O9 P1 RESIDUE YYG 69 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 2HO* 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 1H3 2H3 3H3 CONECT C4 3 N9 C5 N3 CONECT C10 4 C11 1H10 2H10 3H10 CONECT C11 3 N2 C10 C12 CONECT C12 3 N1 C11 C13 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 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 1H19 2H19 3H19 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 1H24 2H24 3H24 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H2* 1 C2* CONECT H1* 1 C1* CONECT 2HO* 1 O2* CONECT H3T 1 O3* CONECT H8 1 C8 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H15 1 C15 CONECT HN20 1 N20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 END HET YYG 69 HETSYN YYG MODIFIED GUANOSINE-5'-PHOSPHATE HETNAM YYG 4-(3-[5-O-PHOSPHONORIBOFURANOSYL]-4,6-DIMETHYL-8-OXO- HETNAM 2 YYG 4,8-DIHYDRO-3H-1,3,4,5,7A-PENTAAZA-S-INDACEN-YLAMINO- HETNAM 3 YYG BUTYRIC ACID METHYL ESTER FORMUL YYG C21 H29 N6 O12 P1 RESIDUE YZ9 27 CONECT C3 4 C11 1H3 2H3 3H3 CONECT C11 4 C3 O2 1H11 2H11 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 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT HO4 1 O4 CONECT 1H11 1 C11 CONECT 2H11 1 C11 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 O1P O2P O5* O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* C1* 1H2* 2H2* 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 O3P 2 P 3HOP CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P 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 H40 1 N24 CONECT H41 1 N25 CONECT H42 1 C27 CONECT H43 1 C27 CONECT H44 1 C27 CONECT H46 1 N22 CONECT H47 1 N25 CONECT H48 1 N24 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 N5 O2 F2 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 1H11 CONECT N12 3 C17 1H12 2H12 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 1H30 2H30 3H30 CONECT N22 2 C27 C29 CONECT C28 4 N21 C29 1H28 2H28 CONECT C29 4 N22 C28 1H29 2H29 CONECT N31 3 C2 C32 C36 CONECT C32 4 N31 C33 1H32 2H32 CONECT C33 3 C32 O34 O35 CONECT O34 1 C33 CONECT O35 2 C33 H35 CONECT C36 4 N31 1H36 2H36 3H36 CONECT H11 1 O11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H35 1 O35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT 1H11 1 N11 CONECT 1H12 1 N12 CONECT 2H12 1 N12 END HET Z34 62 HETNAM Z34 N-[2-[5-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-3,5- HETNAM 2 Z34 DIFLUORO-6-[3-(4,5-DIHYDRO-1-METHYL-1H-IMIDAZOL-2-YL) HETNAM 3 Z34 PHENOXY]PYRIDIN-4-YL]-N-METHYLGLYCINE FORMUL Z34 C25 H24 N6 O5 F2 RESIDUE Z5A 81 CONECT N1T 3 C6T C2T 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 1H7T 2H7T 3H7T CONECT C5' 4 C4' O5' 1H5' 2H5' 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' 1H2' 2H2' 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 O5* CONECT O9P 1 PE CONECT OAP 1 PE CONECT O5* 2 PE C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* 3HO* CONECT C2* 4 C3* C1* O2* H2* CONECT O2* 2 C2* 2HO* CONECT C1* 4 O4* C2* N9A H1* CONECT N9A 3 C1* C4A C8A CONECT C8A 3 N9A H8A N7A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C4A C6A CONECT C6A 3 C5A N1A N6A CONECT N6A 3 C6A 1H6A 2H6A 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 1H7T 1 C7T CONECT 2H7T 1 C7T CONECT 3H7T 1 C7T CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT H1' 1 C1' CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 3HO* 1 O3* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H1* 1 C1* CONECT H8A 1 C8A CONECT 1H6A 1 N6A CONECT 2H6A 1 N6A CONECT H2A 1 C2A END HET Z5A 81 HETNAM Z5A P1-(5'-ADENOSYL)P5-(5'-(3'AZIDO-3'-DEOXYTHYMIDYL)) HETNAM 2 Z5A PENTAPHOSPHATE FORMUL Z5A C20 H24 N10 O22 P5 5- RESIDUE ZAB 35 CONECT N 3 CA 2HN 1HN CONECT CA 4 N CB 3HA 2HA CONECT CB 3 CA CG1 CG2 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 CJ1 CJ2 CONECT CJ2 3 CI CK2 HJ2 CONECT CK2 3 CJ2 CL HK2 CONECT CL 3 CK2 CK1 HL CONECT CK1 3 CL CM CJ1 CONECT CJ1 3 CI CK1 HJ1 CONECT CM 4 CK1 C 3HM 2HM CONECT C 3 CM OXT O CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT 2HA 1 CA CONECT 3HA 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 2HM 1 CM CONECT 3HM 1 CM CONECT HXT 1 OXT END HET ZAB 35 HETNAM ZAB (3-{(Z)-[3-(AMINOMETHYL)PHENYL]DIAZENYL}PHENYL)ACETIC HETNAM 2 ZAB ACID FORMUL ZAB C15 H15 N3 O2 RESIDUE ZAF 60 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 1HOB CONECT C2A 4 C2 CP1 1H2A 2H2A 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 3HOB CONECT C4 4 P3 C4A N5 H4 CONECT C4A 4 C4 1H4A 2H4A 3H4A CONECT N5 3 C4 C6 HN5 CONECT C6 3 N5 O6 C7 CONECT O6 1 C6 CONECT C7 4 C6 N8 C7A H7 CONECT C7A 4 C7 1H7A 2H7A 3H7A 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 *CP1 1H11 2H11 CONECT *CP1 3 C11 *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 1HOB 1 O1B CONECT 1H2A 1 C2A CONECT 2H2A 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 3HOB 1 O3B CONECT H4 1 C4 CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 3H4A 1 C4A CONECT HN5 1 N5 CONECT H7 1 C7 CONECT 1H7A 1 C7A CONECT 2H7A 1 C7A CONECT 3H7A 1 C7A CONECT HN8 1 N8 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT *HP2 1*CP2 CONECT *HP3 1*CP3 CONECT *HP4 1*CP4 CONECT *HP5 1*CP5 CONECT *HP6 1*CP6 END HET ZAF 60 HETNAM ZAF O-(((1R)-((N-PHENYLMETHOXYCARBONYL-L-ALANYL)AMINO) HETNAM 2 ZAF ETHYL)HYDROXYPHOSPHONO)-L-BENZYLACETIC ACID FORMUL ZAF C22 H27 N2 O8 P1 RESIDUE ZAH 43 CONECT C1 3 O20 C3 O2 CONECT O2 1 C1 CONECT O20 2 C1 H20 CONECT C3 4 C1 C4 N7 H3 CONECT C4 4 C3 C5 1H4C 2H4C CONECT C5 4 C4 C6 1H5C 2H5C CONECT C6 4 C5 N7 1H6C 2H6C 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 1H11 2H11 3H11 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 1H18 2H18 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 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H14 1 N14 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT HA 1 C20 CONECT H24 1 C24 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 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 1H13 2H13 CONECT C21 3 N16 O22 C23 CONECT C27 3 C04 N28 O29 CONECT C30 4 N28 C37 1H30 2H30 CONECT C33 4 N28 1H33 2H33 3H33 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 1H10 2H10 CONECT N16 3 C13 C21 C17 CONECT C17 4 N16 1H17 2H17 3H17 CONECT O22 1 C21 CONECT C23 4 C21 1H23 2H23 3H23 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 1H43 2H43 3H43 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 H47 1 C47 CONECT H48 1 C48 CONECT H52 1 C52 CONECT H51 1 C51 CONECT H38 1 C38 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 3H43 1 C43 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H06 1 C06 CONECT 1H10 1 N10 CONECT 2H10 1 N10 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 END HET ZAM 54 HETNAM ZAM 3-[(ACETYL-METHYL-AMINO)-METHYL]-4-AMINO-N-METHYL-N- HETNAM 2 ZAM (1-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 1H10 2H10 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 1HN2 2HN2 CONECT N3 3 C8 C9 HN3 CONECT O3 1 C9 CONECT O4 2 C9 C10 CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP 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 1H10 1 C10 CONECT 2H10 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 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN3 1 N3 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P END HET ZAP 43 HETSYN ZAP Z-AMIDINOPHENYLMETHANE-PHOSPHONATE HETNAM ZAP [N-(BENZYLOXYCARBONYL)AMINO](4-AMIDINOPHENYL)METHANE- HETNAM 2 ZAP PHOSPHONATE 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 1H19 2H19 3H19 CONECT H7 1 C7 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H14 1 C14 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 END HET ZAR 29 HETNAM ZAR 6-(4-DIFLUOROMETHOXY-3-METHOXY-PHENYL)-2H-PYRIDAZIN-3- HETNAM 2 ZAR ONE FORMUL ZAR C12 H10 N2 O3 F2 RESIDUE ZD6 56 CONECT CAK 4 CAM CBC 1HAK 2HAK CONECT CAM 4 CAK NBD 1HAM 2HAM CONECT NBD 3 CAM CAB CAN CONECT CAB 4 NBD 1HAB 2HAB 3HAB CONECT CAN 4 NBD CAL 1HAN 2HAN CONECT CAL 4 CAN CBC 1HAL 2HAL CONECT CBC 4 CAK CAL CAO HBC CONECT CAO 4 CBC OAT 1HAO 2HAO 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 1HAA 2HAA 3HAA 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 4 C5 N1 NAR H6 CONECT NAR 3 C6 CAW HAR 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 1HAK 1 CAK CONECT 2HAK 1 CAK CONECT 1HAM 1 CAM CONECT 2HAM 1 CAM CONECT HBC 1 CBC CONECT 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT 3HAB 1 CAB CONECT 1HAN 1 CAN CONECT 2HAN 1 CAN CONECT 1HAL 1 CAL CONECT 2HAL 1 CAL CONECT 1HAO 1 CAO CONECT 2HAO 1 CAO CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 3HAA 1 CAA CONECT H3 1 N3 CONECT H2 1 C2 CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAH 1 CAH CONECT H6 1 C6 CONECT HAR 1 NAR END HET ZD6 56 HETNAM ZD6 (4R)-N-(4-BROMO-2-FLUOROPHENYL)-6-METHOXY-7-[(1- HETNAM 2 ZD6 METHYLPIPERIDIN-4-YL)METHOXY]-1,4-DIHYDROQUINAZOLIN-4- HETNAM 3 ZD6 AMINE FORMUL ZD6 C22 H26 N4 O2 BR1 F1 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 1HAB 2HAB CONECT CAK 4 CAS CAJ 1HAK 2HAK CONECT CAJ 4 CAK CAM 1HAJ 2HAJ CONECT CAM 4 CAJ CAT 1HAM 2HAM CONECT CAT 4 CAM CAN NAC CAQ CONECT NAC 3 CAT 1HAC 2HAC CONECT CAQ 3 CAT OAF OAH CONECT OAH 2 CAQ HOAH CONECT OAF 1 CAQ CONECT CAN 4 CAT 1HAN 2HAN 3HAN CONECT HOAE 1 OAE CONECT HAS 1 CAS CONECT 1HAB 1 NAB CONECT 2HAB 1 NAB CONECT 1HAK 1 CAK CONECT 2HAK 1 CAK CONECT 1HAJ 1 CAJ CONECT 2HAJ 1 CAJ CONECT 1HAM 1 CAM CONECT 2HAM 1 CAM CONECT 1HAC 1 NAC CONECT 2HAC 1 NAC CONECT HOAH 1 OAH CONECT 1HAN 1 CAN CONECT 2HAN 1 CAN CONECT 3HAN 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 1HAN 2HAN 3HAN CONECT CAT 4 CAN NAC CAM CAQ CONECT NAC 3 CAT 1HAC 2HAC CONECT CAQ 3 CAT OAH OAF CONECT OAF 2 CAQ HOAF CONECT OAH 1 CAQ CONECT CAM 4 CAT CAJ 1HAM 2HAM CONECT CAJ 4 CAM CAK 1HAJ 2HAJ CONECT CAK 4 CAJ CAS 1HAK 2HAK CONECT CAS 4 CAK NAB CAP HAS CONECT NAB 3 CAS 1HAB 2HAB CONECT CAP 3 CAS OAG OAE CONECT OAE 2 CAP HOAE CONECT OAG 1 CAP CONECT 1HAN 1 CAN CONECT 2HAN 1 CAN CONECT 3HAN 1 CAN CONECT 1HAC 1 NAC CONECT 2HAC 1 NAC CONECT HOAF 1 OAF CONECT 1HAM 1 CAM CONECT 2HAM 1 CAM CONECT 1HAJ 1 CAJ CONECT 2HAJ 1 CAJ CONECT 1HAK 1 CAK CONECT 2HAK 1 CAK CONECT HAS 1 CAS CONECT 1HAB 1 NAB CONECT 2HAB 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 O5* O1P O3P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT N1 3 C1* C6 C2 CONECT C6 3 N1 H6 C5 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5A CONECT C5A 4 C5 1H5A 2H5A C5B CONECT C5B 4 C5A 1H5B 2H5B C5G CONECT C5G 4 C5B 1H5G 2H5G N5D CONECT N5D 3 C5G 1H5D 2H5D CONECT C2* 4 C3* 1H2* 2H2* C1* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 3HOP CONECT H3T 1 O3* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT H6 1 C6 CONECT HN3 1 N3 CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 1H5B 1 C5B CONECT 2H5B 1 C5B CONECT 1H5G 1 C5G CONECT 2H5G 1 C5G CONECT 1H5D 1 N5D CONECT 2H5D 1 N5D 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 1H14 2H14 CONECT C13 3 C14 C15 C12 CONECT C15 4 C13 1H15 2H15 3H15 CONECT C12 3 C13 C11 H12 CONECT C11 4 C12 N10 1H11 2H11 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 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H10 1 N10 CONECT H8 1 C8 CONECT H7 1 N7 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 N3 O2 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 O4 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' C3' O2' H2' CONECT O2' 2 C2' HO2 CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3 CONECT C4' 4 C3' C5' O4' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' 1H5' 2H5' 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 1H5' 1 C5' CONECT 2H5' 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 C5 S8 CONECT S8 2 C6 C9 CONECT C9 3 S8 S11 N10 CONECT S11 4 C9 N14 O13 O12 CONECT N14 3 S11 1H14 2H14 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 1H14 1 N14 CONECT 2H14 1 N14 CONECT H7 1 C7 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 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 CZ6 CZ2 HZ1 CONECT CZ2 3 CZ1 SZ1 CZ3 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 CZ9 NZ1 CZ8 HZ7 CONECT CZ8 3 CZ7 OZ1 OZ2 CONECT CZ9 4 CZ7 CZ10 1HZ9 2HZ9 CONECT CZ10 4 CZ9 CZ11 SZ1 H100 CONECT CZ11 4CZ10 NZ1 1H11 2H11 CONECT CZ12 4CZ13 1H12 2H12 3H12 CONECT CZ13 4CZ12 CZ15 CZ14 H133 CONECT CZ14 3CZ13 OZ3 NZ1 CONECT CZ15 4CZ13 SZ2 1H15 2H15 CONECT OZ1 2 CZ8 HOZ1 CONECT OZ2 1 CZ8 CONECT OZ3 1CZ14 CONECT NZ1 3 CZ7 CZ11 CZ14 CONECT SZ1 2 CZ2 CZ10 CONECT SZ2 2CZ15 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 1HZ9 1 CZ9 CONECT 2HZ9 1 CZ9 CONECT H100 1CZ10 CONECT 1H11 1CZ11 CONECT 2H11 1CZ11 CONECT 1H12 1CZ12 CONECT 2H12 1CZ12 CONECT 3H12 1CZ12 CONECT H133 1CZ13 CONECT 1H15 1CZ15 CONECT 2H15 1CZ15 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 N A N B N C N D CONECT N A 3ZN C1A C4A CONECT N B 3ZN C1B C4B CONECT N C 3ZN C1C C4C CONECT N D 3ZN C4D C1D CONECT C1A 3 N A CHA C2A CONECT CHA 3 C1A C4D HHA CONECT C4D 3 N D CHA C3D CONECT C1B 3 N B CHB C2B CONECT CHB 3 C1B OZ C4A CONECT OZ 2 CHB HZ CONECT C4A 3 N A CHB C3A CONECT C1C 3 N C CHC C2C CONECT CHC 3 C1C C4B HHC CONECT C4B 3 N B CHC C3B CONECT C1D 3 N D CHD C2D CONECT CHD 3 C1D C4C HHD CONECT C4C 3 N C CHD C3C CONECT C2A 3 C1A CAA C3A CONECT CAA 4 C2A CBA 1HAA 2HAA CONECT C3A 3 C4A C2A CMA CONECT CMA 4 C3A 1HMA 2HMA 3HMA CONECT CBA 4 CAA CGA 1HBA 2HBA 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 1HMB 2HMB 3HMB CONECT C3B 3 C4B C2B CAB CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB 1HBB 2HBB CONECT C2C 3 C1C CMC C3C CONECT CMC 4 C2C 1HMC 2HMC 3HMC CONECT C3C 3 C4C C2C CAC CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC 1HBC 2HBC CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D 1HMD 2HMD 3HMD CONECT C3D 3 C4D C2D CAD CONECT CAD 4 C3D CBD 1HAD 2HAD CONECT CBD 4 CAD CGD 1HBD 2HBD 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 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT H2A 1 O2A CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT HAB 1 CAB CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT HAC 1 CAC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HBD 1 CBD CONECT 2HBD 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 2H8 1H8 CONECT C9 4 C8 C10 2H9 1H9 CONECT C11 4 C12 C10 2H11 1H11 CONECT C12 4 N7 C11 2H12 1H12 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 2H15 1H15 CONECT C16 4 C15 N17 2H16 1H16 CONECT C18 4 C19 N17 2H18 1H18 CONECT C19 4 N14 C18 2H19 1H19 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 2H8 1 C8 CONECT 1H8 1 C8 CONECT 2H9 1 C9 CONECT 1H9 1 C9 CONECT 2H11 1 C11 CONECT 1H11 1 C11 CONECT 2H12 1 C12 CONECT 1H12 1 C12 CONECT H10 1 C10 CONECT 2H15 1 C15 CONECT 1H15 1 C15 CONECT 2H16 1 C16 CONECT 1H16 1 C16 CONECT 2H18 1 C18 CONECT 1H18 1 C18 CONECT 2H19 1 C19 CONECT 1H19 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)- HETNAM 3 ZEN METHANONE FORMUL ZEN C25 H27 N4 O3 CL1 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 1H14 2H14 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 1H27 2H27 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 1H14 1 C14 CONECT 2H14 1 C14 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT 1H27 1 C27 CONECT 2H27 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- HETNAM 2 ZES DIHYDRO-2H-QUINAZOLIN-1-YL]-ACETIC ACID FORMUL ZES C17 H11 N2 O4 BR1 CL1 F1 RESIDUE ZEX 98 CONECT C6 3 C5 C7 C1 CONECT C17 4 C1 1H17 2H17 3H17 CONECT C4 4 C3 1H4 2H4 C5 CONECT C3 4 C4 O3 H3 C2 CONECT O3 2 C3 HO3 CONECT C2 4 C3 C1 1H2 2H2 CONECT C1 4 C6 C17 C2 C16 CONECT C5 3 C6 C4 C18 CONECT C18 4 C5 1H18 2H18 3H18 CONECT C16 4 C1 1H16 2H16 3H16 CONECT O23 2 C23 H1 CONECT C26 3 C27 C25 C21 CONECT C7 3 C6 H7 C8 CONECT C8 3 C7 H8 C9 CONECT C9 3 C8 C10 C19 CONECT C19 4 C9 1H19 2H19 3H19 CONECT C10 3 C9 H10 C11 CONECT C11 3 C10 H11 C12 CONECT C12 3 C11 H12 C13 CONECT C13 3 C12 C14 C20 CONECT C20 4 C13 1H20 2H20 3H20 CONECT C14 3 C13 H14 C15 CONECT C15 3 C14 H15 C35 CONECT C35 3 C15 H35 C34 CONECT C34 3 C35 H34 C33 CONECT C33 3 C34 C32 C40 CONECT C40 4 C33 1H40 2H40 3H40 CONECT C32 3 C33 H32 C31 CONECT C31 3 C32 H31 C30 CONECT C30 3 C31 H30 C29 CONECT C29 3 C30 C28 C39 CONECT C39 4 C29 1H39 2H39 3H39 CONECT C28 3 C29 H28 C27 CONECT C27 3 C26 C28 H27 CONECT C21 4 C26 C22 C36 C37 CONECT C36 4 C21 1H36 2H36 3H36 CONECT C37 4 C21 1H37 2H37 3H37 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 O23 C22 C24 H23 CONECT C24 4 C23 C25 H24 C38 CONECT C25 3 C26 C24 H25 CONECT C38 4 C24 1H38 2H38 3H38 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 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 H35 1 C35 CONECT H34 1 C34 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H24 1 C24 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 1 C38 CONECT H23 1 C23 CONECT H1 1 O23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 1 C40 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 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 HN1 C1 C9 CONECT C1 3 N1 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 1H2 2H2 C3 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 H4 C5 CONECT C5 3 C4 H5 C6 CONECT C6 3 C5 H6 C7 CONECT C7 3 C6 H7 C8 CONECT C8 3 C3 C7 H8 CONECT C9 4 N1 H9 C10 C12 CONECT C10 3 C9 O3 C11 CONECT O3 1 C10 CONECT C11 4 C10 1H11 2H11 N2 CONECT N2 2 C11 N3 CONECT N3 1 N2 CONECT C12 4 C9 1H12 2H12 C13 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 H14 C15 CONECT C15 3 C14 H15 C16 CONECT C16 3 C15 H16 C17 CONECT C17 3 C16 H17 C18 CONECT C18 3 C13 C17 H18 CONECT HN1 1 N1 CONECT 1H2 1 C2 CONECT 2H2 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 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 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- HETNAM 2 ZFB PHENYLBUTANE-1-DIAZONIUM FORMUL ZFB C18 H18 N3 O3 RESIDUE ZH3 7 CONECT ZN 3 OH1 OH2 OH3 CONECT OH1 2ZN HH1 CONECT OH2 2ZN HH2 CONECT OH3 2ZN 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 AP 4AO1 AO2 AO5* O3 CONECT AO1 1AP CONECT AO2 2AP 2HOA CONECT AO5* 2AP AC5* CONECT AC5* 4AO5* AC4* AH51 AH52 CONECT AC4* 4AC5* AO4* AC3* AH4* CONECT AO4* 2AC4* AC1* CONECT AC3* 4AC4* AO3* AC2* AH3* CONECT AO3* 2AC3* AHO3 CONECT AC2* 4AC3* AO2* AC1* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC1* 4AO4* AC2* AN9 AH1* CONECT AN9 3AC1* AC8 AC4 CONECT AC8 3AN9 AN7 AH8 CONECT AN7 2AC8 AC5 CONECT AC5 3AN7 AC6 AC4 CONECT AC6 3AC5 AN6 AN1 CONECT AN6 3AC6 AH61 AH62 CONECT AN1 2AC6 AC2 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN9 AC5 AN3 CONECT O3 2AP NP CONECT NP 4 O3 NO1 NO2 NO5* CONECT NO1 1NP CONECT NO2 1NP CONECT NO5* 2NP NC5* CONECT NC5* 4NO5* NC4* NH51 NH52 CONECT NC4* 4NC5* NO4* NC3* NH4* CONECT NO4* 2NC4* NC1* CONECT NC3* 4NC4* NO3* NC2* NH3* CONECT NO3* 2NC3* NHO3 CONECT NC2* 4NC3* NO2* NC1* NH2* CONECT NO2* 2NC2* NHO2 CONECT NC1* 4NO4* NC2* NN1 NH1* CONECT NN1 3NC1* NC2 NC6 CONECT NC2 3NN1 NC3 NH2 CONECT NC3 3NC2 NC7 NC4 CONECT NC7 3NC3 NO7 NN7 CONECT NO7 1NC7 CONECT NN7 3NC7 NH71 NH72 CONECT NC4 3NC3 NC5 ZC7 CONECT NC5 3NC4 NC6 NH5 CONECT NC6 3NN1 NC5 NH6 CONECT ZC7 3NC4 ZO7 ZC4 CONECT ZO7 1ZC7 CONECT ZN1 2ZC2 ZC6 CONECT ZC2 3ZN1 ZC3 ZH2 CONECT ZC3 3ZC2 ZC4 ZH3 CONECT ZC4 3ZC7 ZC3 ZC5 CONECT ZC5 3ZC4 ZC6 ZH5 CONECT ZC6 3ZN1 ZC5 ZH6 CONECT 2HOA 1AO2 CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT AH4* 1AC4* CONECT AH3* 1AC3* CONECT AHO3 1AO3* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH1* 1AC1* CONECT AH8 1AC8 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH2 1AC2 CONECT NH51 1NC5* CONECT NH52 1NC5* CONECT NH4* 1NC4* CONECT NH3* 1NC3* CONECT NHO3 1NO3* CONECT NH2* 1NC2* CONECT NHO2 1NO2* CONECT NH1* 1NC1* CONECT NH2 1NC2 CONECT NH71 1NN7 CONECT NH72 1NN7 CONECT NH5 1NC5 CONECT NH6 1NC6 CONECT ZH2 1ZC2 CONECT ZH3 1ZC3 CONECT ZH5 1ZC5 CONECT ZH6 1ZC6 END HET ZID 82 HETNAM ZID ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE DINUCLEOTIDE FORMUL ZID C27 H30 N8 O15 P2 RESIDUE ZIP 28 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C13 3 C14 C15 C12 CONECT C15 4 C13 1H15 2H15 3H15 CONECT C12 3 C13 C11 H12 CONECT C11 4 C12 N10 1H11 2H11 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 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H10 1 N10 CONECT H8 1 C8 CONECT H7 1 N7 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 1H7 2H7 CONECT C8 4 C7 C9 C20 H8 CONECT C9 4 C8 N10 1H9 2H9 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 1H15 2H15 CONECT C16 4 C15 1H16 2H16 3H16 CONECT C17 4 C2 1H17 2H17 3H17 CONECT C18 4 C4 1H18 2H18 3H18 CONECT C19 4 C6 1H19 2H19 3H19 CONECT C20 4 C8 1H20 2H20 3H20 CONECT C21 4 N10 1H21 2H21 3H21 CONECT C22 4 C11 1H22 2H22 3H22 CONECT C23 4 C13 1H23 2H23 3H23 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 1H1A CONECT C2A 4 C1A C3A O2A 1H2A CONECT C3A 4 C2A C4A N3A 1H3A CONECT C4A 4 C3A C5A 1H4A 2H4A CONECT C5A 4 C4A C6A O5A 1H5A CONECT C6A 4 C5A 1C6A 2C6A 3C6A CONECT C7A 4 N3A 1H7A 2H7A 3H7A CONECT C8A 4 N3A 1H8A 2H8A 3H8A 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 1H1B CONECT C2B 4 C1B C3B 1H2B 2H2B CONECT C3B 4 C2B C4B C7B O3B CONECT C4B 4 C3B C5B O4B 1H4B CONECT C5B 4 C4B C6B O5B 1H5B CONECT C6B 4 C5B 1C6B 2C6B 3C6B CONECT C7B 4 C3B 1H7B 2H7B 3H7B CONECT C8B 4 O3B 1H8B 2H8B 3H8B 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT HO6 1 O6 CONECT HO12 1 O12 CONECT HO13 1 O13 CONECT 1H1A 1 C1A CONECT 1H2A 1 C2A CONECT 1H3A 1 C3A CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 1H5A 1 C5A CONECT 1C6A 1 C6A CONECT 2C6A 1 C6A CONECT 3C6A 1 C6A CONECT 1H7A 1 C7A CONECT 2H7A 1 C7A CONECT 3H7A 1 C7A CONECT 1H8A 1 C8A CONECT 2H8A 1 C8A CONECT 3H8A 1 C8A CONECT HO2A 1 O2A CONECT 1H1B 1 C1B CONECT 1H2B 1 C2B CONECT 2H2B 1 C2B CONECT 1H4B 1 C4B CONECT 1H5B 1 C5B CONECT 1C6B 1 C6B CONECT 2C6B 1 C6B CONECT 3C6B 1 C6B CONECT 1H7B 1 C7B CONECT 2H7B 1 C7B CONECT 3H7B 1 C7B CONECT 1H8B 1 C8B CONECT 2H8B 1 C8B CONECT 3H8B 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 C1 C3 1H2C 2H2C CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C10 C6 CONECT C6 4 C5 C7 1H6C 2H6C CONECT C7 4 C6 C8 1H7C 2H7C CONECT C1 4 C2 C10 1H1C 2H1C CONECT C8 4 C7 C14 C9 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 1H12 2H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C13 C16 C20 O3 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C19 4 C10 1H19 2H19 3H19 CONECT C20 3 C17 C21 O4 CONECT C21 4 C20 O5 1H21 2H21 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 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H2 1 O2 CONECT H14 1 C14 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H8 1 C8 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H3 1 O3 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H5 1 O5 CONECT H4 1 C4 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 END HET ZK5 56 HETNAM ZK5 9ALPHA-FLUOROCORTISOL FORMUL ZK5 C21 H29 O5 F1 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 H40 1 N24 CONECT H41 1 N25 CONECT H42 1 C27 CONECT H43 1 C27 CONECT H44 1 C27 CONECT H45 1 N22 CONECT H46 1 N22 CONECT H47 1 N25 CONECT H48 1 N24 END HET ZK9 48 HETSYN ZK9 ZK-806299 HETNAM ZK9 [3-AMINOMETHYLPHENYL-OXY-]-[BENZAMIDIN-3-YLOXY]-3,5- HETNAM 2 ZK9 DIFLUORO-4-METHYL-PYRIDINE FORMUL ZK9 C20 H20 N4 O2 F2 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 1H11 2H11 3H11 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 1H9 2H9 CONECT O9 2 C9 HO9 CONECT NE 2 C4 CZ CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ 1HN1 2HN1 CONECT NH2 3 CZ 1HN2 2HN2 CONECT HO1 1 O1A CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT HO9 1 O9 CONECT 1HN1 1 NH1 CONECT 2HN1 1 NH1 CONECT 1HN2 1 NH2 CONECT 2HN2 1 NH2 END HET ZMR 43 HETSYN ZMR MODIFIED SIALIC ACID HETNAM ZMR ZANAMIVIR FORMUL ZMR C12 H20 N4 O7 RESIDUE ZN 1 CONECT ZN 0 END HET ZN 1 HETNAM ZN ZINC ION FORMUL ZN ZN1 2+ RESIDUE ZN2 1 CONECT ZN 0 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 3ZN 1HO1 2HO1 CONECT 1HO1 1 O1 CONECT 2HO1 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 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 3ZN 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 1HMA 2HMA 3HMA CONECT CAA 4 C2A CBA 1HAA 2HAA CONECT CBA 4 CAA CGA 1HBA 2HBA CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT N B 3ZN 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 1HMB 2HMB 3HMB CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB 1HBB 2HBB CONECT N C 3ZN 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 1HMC 2HMC 3HMC CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC 1HBC 2HBC CONECT N D 3ZN 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 1HMD 2HMD 3HMD CONECT CAD 4 C3D CBD 1HAD 2HAD CONECT CBD 4 CAD CGD 1HBD 2HBD 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 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT H2A 1 O2A CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT HAB 1 CAB CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT HAC 1 CAC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HBD 1 CBD CONECT 2HBD 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 3ZN 1HO1 2HO1 CONECT O2 3ZN 3HO1 4HO1 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 CONECT 3HO1 1 O2 CONECT 4HO1 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 3ZN 1HO1 2HO1 CONECT O2 3ZN 1HO2 2HO2 CONECT O3 3ZN 1HO3 2HO3 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 CONECT 1HO2 1 O2 CONECT 2HO2 1 O2 CONECT 1HO3 1 O3 CONECT 2HO3 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 C8 O16 O15 CONECT O16 2 P14 H1 CONECT O15 1 P14 CONECT C8 4 P14 O13 C7 P9 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 1H7 2H7 CONECT N15 3 C7 C19 C16 CONECT C16 3 N15 N17 H16 CONECT N17 2 C16 C18 CONECT C18 3 N17 C19 H18 CONECT C19 3 N15 C18 H19 CONECT H13 1 O13 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H17 1 O17 CONECT H1 1 O16 CONECT H10 1 O10 CONECT H11 1 O11 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 1H28 2H28 3H28 CONECT C24 4 C27 O23 1H24 2H24 CONECT O23 2 C24 C22 CONECT C22 4 O23 C21 C26 H22 CONECT C26 4 C22 1H26 2H26 3H26 CONECT C21 4 C22 O20 1H21 2H21 CONECT O20 2 C21 C20 CONECT C20 4 O20 C18 C25 H20 CONECT C25 4 C20 1H25 2H25 3H25 CONECT C18 4 C20 O17 1H18 2H18 CONECT O17 2 C18 C15 CONECT C15 4 O17 C16 C14 H15 CONECT C16 4 C15 1H16 2H16 3H16 CONECT C14 4 C15 O13 1H14 2H14 CONECT O13 2 C14 C11 CONECT C11 4 O13 C10 C12 H11 CONECT C12 4 C11 1H12 2H12 3H12 CONECT C10 4 C11 O9 1H10 2H10 CONECT O9 2 C10 C7 CONECT C7 4 O9 C6 C8 H7 CONECT C8 4 C7 1H8 2H8 3H8 CONECT C6 4 C7 O5 1H6 2H6 CONECT O5 2 C6 C4 CONECT C4 4 O5 C2 1H4 2H4 CONECT C2 4 C4 C3 O1 H2 CONECT C3 4 C2 1H3 2H3 3H3 CONECT O1 2 C2 HO1 CONECT HO29 1 O29 CONECT H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H22 1 C22 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H20 1 C20 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 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, HETNAM 2 ZPG 7,10,13,16,19-HEXAOXADOCOSANE-2,21-DIOL FORMUL ZPG C21 H44 O8 RESIDUE ZPQ 99 CONECT C11 3 C13 C12 H11 CONECT C12 3 C11 N11 C14 CONECT N11 2 C12 N12 CONECT N12 3 N11 C15 C13 CONECT C13 3 C11 N12 C17 CONECT C14 4 C12 1H14 2H14 3H14 CONECT C15 4 N12 O11 1H15 2H15 CONECT O11 2 C15 C16 CONECT C16 3 O11 N2 O12 CONECT C17 4 C13 1H17 2H17 3H17 CONECT O12 1 C16 CONECT N2 3 C16 C21 HN2 CONECT C21 4 N2 C22 C25 H21 CONECT C22 4 C21 S2 1H22 2H22 CONECT S2 4 C22 O22 C23 O23 CONECT O22 1 S2 CONECT O23 1 S2 CONECT C23 4 S2 1H23 2H23 3H23 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 1H33 2H33 CONECT C34 4 C33 C35 C36 H34 CONECT C35 4 C34 1H35 2H35 3H35 CONECT C36 4 C34 1H36 2H36 3H36 CONECT C37 4 C32 C38 1H37 2H37 CONECT C38 4 C37 C30 C39 H38 CONECT C39 4 C38 1H39 2H39 3H39 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 C45 C42 H41 CONECT C42 4 C41 C43 C44 H42 CONECT C43 4 C42 1H43 2H43 3H43 CONECT C44 4 C42 1H44 2H44 3H44 CONECT C45 3 C41 N5 O4 CONECT O4 1 C45 CONECT N5 3 C45 C51 HN5 CONECT C51 4 N5 C52 1H51 2H51 CONECT C52 4 C51 C54 C53 H52 CONECT C53 4 C52 1H53 2H53 3H53 CONECT C54 4 C52 1H54 2H54 3H54 CONECT H11 1 C11 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT HN2 1 N2 CONECT H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT HN3 1 N3 CONECT H31 1 C31 CONECT H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT HO31 1 O31 CONECT HN4 1 N4 CONECT H41 1 C41 CONECT H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 3H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT HN5 1 N5 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT H52 1 C52 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 3H53 1 C53 CONECT 1H54 1 C54 CONECT 2H54 1 C54 CONECT 3H54 1 C54 END HET ZPQ 99 HETNAM ZPQ N~2~-[(2R,4S,5S)-5-{[N-{[(3,5-DIMETHYL-1H-PYRAZOL-1- HETNAM 2 ZPQ YL)METHOXY]CARBONYL}-3-(METHYLSULFONYL)-L-ALANYL] HETNAM 3 ZPQ AMINO}-4-HYDROXY-2,7-DIMETHYLOCTANOYL]-N-ISOBUTYL-L- HETNAM 4 ZPQ VALINAMIDE FORMUL ZPQ C30 H54 N6 O8 S1 RESIDUE ZPR 46 CONECT C1 3 O2 C3 1H1 CONECT O2 1 C1 CONECT C3 4 C1 C4 N7 1H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 N7 1H6 2H6 CONECT N7 3 C3 C6 C8 CONECT C8 3 N7 O9 C10 CONECT O9 1 C8 CONECT C10 4 C8 C11 N14 1H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 N14 1H13 2H13 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 1H18 2H18 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 1H20 CONECT C21 3 C20 C22 1H21 CONECT C22 3 C21 C23 1H22 CONECT C23 3 C22 C24 1H23 CONECT C24 3 C19 C23 1H24 CONECT 1H1 1 C1 CONECT 1H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H20 1 C20 CONECT 1H21 1 C21 CONECT 1H22 1 C22 CONECT 1H23 1 C23 CONECT 1H24 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 O1 O2 N1 CONECT C2 4 C3 O2 1H2 2H2 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 1HB1 2HB1 CONECT CG 4 CB1 CD 1HG 2HG CONECT CD 4 CG NE 1HD 2HD 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 1HB2 2HB2 3HB2 CONECT CT 3 CA2 CM OT CONECT CM 4 CT 1HM 2HM 3HM 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 1H2 1 C2 CONECT 2H2 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 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 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 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 3HB2 1 CB2 CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 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 ZR1 7 O00 O1A O12 OP1 O31 O1B OB1 CONECT OP1 2ZR1 P CONECT O1A 1ZR1 CONECT O1B 1ZR1 CONECT ZR2 7 O00 O2A O2B OB2 O12 OP2 O23 CONECT OP2 2ZR2 P CONECT O2A 1ZR2 CONECT O2B 1ZR2 CONECT OB2 1ZR2 CONECT ZR3 7 O00 O23 OP3 O3B O3A O31 OB3 CONECT OP3 2ZR3 P CONECT O3A 1ZR3 CONECT O3B 1ZR3 CONECT O12 2ZR1 ZR2 CONECT O23 2ZR2 ZR3 CONECT O31 2ZR1 ZR3 CONECT O00 3ZR1 ZR2 ZR3 CONECT P 4 OP1 OP2 OP3 OP4 CONECT OP4 1 P CONECT OB1 1ZR1 CONECT OB3 1ZR3 END HET ZRC 21 HETNAM ZRC OXO ZIRCONIUM(IV) CLUSTER FORMUL ZRC O17 P1 ZR3 RESIDUE ZST 41 CONECT C1 3 N1 C2 O1 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 1H9 2H9 CONECT C10 3 C9 S1 N3 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 1H17 2H17 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 1H9 1 C9 CONECT 2H9 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT HO3 1 O3 END HET ZST 41 HETNAM ZST 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2- HETNAM 2 ZST BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID FORMUL ZST C19 H12 N3 O3 F3 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 H15 1 C15 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H11 1 O11 CONECT H12 1 C12 END HET ZTW 27 HETNAM ZTW RALOXIFENE CORE FORMUL ZTW C14 H10 O2 S1 RESIDUE ZYA 52 CONECT C1 3 O1 O2 N1 CONECT C2 4 C3 O2 1H2 2H2 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 1HB1 2HB1 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 1HB2 2HB2 3HB2 CONECT CT 3 CA2 CM OT CONECT CM 4 CT 1HM 2HM 3HM 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 1H2 1 C2 CONECT 2H2 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 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HA2 1 CA2 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 3HB2 1 CB2 CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 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 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 1H6C 2H6C 3H6C CONECT C7 3 C8 C5 H7 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 3H6C 1 C6 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 1H7C 2H7C 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 1H2N 2H2N 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 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT H8 1 N8 CONECT H6 1 C6 CONECT 1H2N 1 N2 CONECT 2H2N 1 N2 CONECT H3 1 N3 CONECT H5 1 N5 CONECT H6A 1 C6A END HET ZZZ 23 HETSYN ZZZ (6S)-2-AMINO-4-OXO-3,4,5,6,7,8-HEXAHYDROPTERIDINE-6- HETSYN 2 ZZZ CARBALDEHYDE HETNAM ZZZ 6-FORMYLTETRAHYDROPTERIN FORMUL ZZZ C7 H9 N5 O2