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 003 58 CONECT C2 3 O11 N3 N1 CONECT O11 1 C2 CONECT N3 3 C2 C7 C4 CONECT C7 4 N3 C8 1H7C 2H7C CONECT C8 4 C7 C10 C9 H8 CONECT C10 4 C8 1H10 2H10 3H10 CONECT C9 4 C8 1H9C 2H9C 3H9C CONECT C4 3 N3 N16 C5 CONECT N16 2 C4 N15 CONECT N15 3 N16 C23 C14 CONECT C23 4 N15 C24 1H23 2H23 CONECT C24 3 C23 C29 C25 CONECT C29 3 C24 C30 C28 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C28 H33 CONECT C28 3 C29 C33 C27 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C24 C26 H25 CONECT C14 3 N15 C17 C5 CONECT C17 3 C14 C22 C18 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 N20 H21 CONECT N20 2 C21 C19 CONECT C19 3 N20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT C5 3 C4 C14 C6 CONECT C6 3 C5 O13 N1 CONECT O13 1 C6 CONECT N1 3 C2 C6 C12 CONECT C12 4 N1 1H12 2H12 3H12 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT H8 1 C8 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 1H23 1 C23 CONECT 2H23 1 C23 CONECT H25 1 C25 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H22 1 C22 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H19 1 C19 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 END HET 003 58 HETNAM 003 5-METHYL-7-(2-METHYLPROPYL)-2-(NAPHTHALEN-1-YLMETHYL)- HETNAM 2 003 3-PYRIDIN-4-YL-2H-PYRAZOLO[3,4-D]PYRIMIDINE-4,6(5H,7H) HETNAM 3 003 -DIONE FORMUL 003 C26 H25 N5 O2 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 047 53 CONECT N1 3 C2 C40 C5 CONECT C2 3 N1 C38 C3 CONECT C3 3 C2 C32 C4 CONECT C4 3 C3 C7 C5 CONECT C5 3 N1 C4 H5 CONECT C7 4 C4 N10 1H7 2H7 CONECT N10 3 C7 C12 HN10 CONECT C12 4 N10 C15 1H12 2H12 CONECT C15 4 C12 C29 C17 H15 CONECT C17 4 C15 C20 1H17 2H17 CONECT C20 4 C17 C23 1H20 2H20 CONECT C23 4 C20 C26 1H23 2H23 CONECT C26 4 C23 C29 1H26 2H26 CONECT C29 4 C15 C26 1H29 2H29 CONECT C32 3 C3 C34 H32 CONECT C34 3 C32 C36 H34 CONECT C36 3 C34 C38 H36 CONECT C38 3 C2 C36 H38 CONECT C40 3 N1 C41 C48 CONECT C41 3 C40 C43 H41 CONECT C43 3 C41 C45 H43 CONECT C45 3 C43 C46 C50 CONECT C46 3 C45 C48 H46 CONECT C48 3 C40 C46 H48 CONECT C50 4 C45 1H50 2H50 3H50 CONECT H5 1 C5 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT HN10 1 N10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H15 1 C15 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 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H46 1 C46 CONECT H48 1 C48 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT 3H50 1 C50 END HET 047 53 HETNAM 047 1-CYCLOHEXYL-N-{[1-(4-METHYLPHENYL)-1H-INDOL-3-YL] HETNAM 2 047 METHYL}METHANAMINE FORMUL 047 C23 H28 N2 RESIDUE 061 58 CONECT N1 2 N2 C5 CONECT N2 2 N1 N3 CONECT N3 2 N2 N4 CONECT N4 3 N3 C5 HN4 CONECT C5 3 N1 N4 C6 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 3 C7 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 4 C15 N19 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 075 101 CONECT O4 1 C20 CONECT C20 3 O4 C17 N4 CONECT N4 3 C20 C31 HN4 CONECT C31 4 N4 C35 C32 H31 CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C38 H34 CONECT C38 3 C34 C37 H38 CONECT C37 3 C38 C36 H37 CONECT C36 3 C32 C37 C39 CONECT C39 4 C36 C35 1H39 2H39 CONECT C35 4 C31 C39 O7 H35 CONECT O7 2 C35 HO7 CONECT C17 4 C20 C18 N3 H17 CONECT C18 4 C17 C29 S1 C30 CONECT C29 4 C18 1H29 2H29 3H29 CONECT C30 4 C18 1H30 2H30 3H30 CONECT S1 2 C18 C19 CONECT C19 4 S1 N3 1H19 2H19 CONECT N3 3 C17 C19 C16 CONECT C16 3 N3 C14 O3 CONECT O3 1 C16 CONECT C14 4 C16 O1 C13 H14 CONECT O1 2 C14 HO1 CONECT C13 4 C14 N2 C15 H13 CONECT C15 4 C13 C22 1H15 2H15 CONECT C22 3 C15 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT N2 3 C13 C12 HN2 CONECT C12 3 N2 C21 O5 CONECT O5 1 C12 CONECT C21 4 C12 C11 N1 H21 CONECT C11 4 C21 S 1H11 2H11 CONECT S 4 C11 O6 O8 C28 CONECT O8 1 S CONECT C28 4 S 1H28 2H28 3H28 CONECT O6 1 S CONECT N1 3 C21 C10 HN1 CONECT C10 3 N1 O2 C9 CONECT O2 1 C10 CONECT C9 4 C10 O 1H9 2H9 CONECT O 2 C9 C5 CONECT C5 3 O C6 C2 CONECT C2 3 C5 C1 C3 CONECT C1 3 C2 C H1 CONECT C3 3 C2 C8 C4 CONECT C4 3 C3 N H4 CONECT N 2 C4 C CONECT C 3 C1 N H CONECT C8 3 C3 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C5 C7 H6 CONECT HN4 1 N4 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H38 1 C38 CONECT H37 1 C37 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT H35 1 C35 CONECT HO7 1 O7 CONECT H17 1 C17 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 1H19 1 C19 CONECT 2H19 1 C19 CONECT H14 1 C14 CONECT HO1 1 O1 CONECT H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HN2 1 N2 CONECT H21 1 C21 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT HN1 1 N1 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H 1 C CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 END HET 075 101 HETNAM 075 (4R)-N-[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]- HETNAM 2 075 3-[(2S,3S)-2-HYDROXY-3-{[(2R)-2-{[(ISOQUINOLIN-5- HETNAM 3 075 YLOXY)ACETYL]AMINO}-3-(METHYLSULFONYL)PROPANOYL]AMINO} HETNAM 4 075 -4-PHENYLBUTANOYL]-5,5-DIMETHYL-1,3-THIAZOLIDINE-4- HETNAM 5 075 CARBOXAMIDE FORMUL 075 C40 H45 N5 O9 S2 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 0CS 17 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 SG 3 CB OD1 OD2 CONECT OD1 1 SG CONECT OD2 2 SG OD3 CONECT OD3 2 OD2 HOD3 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 HOD3 1 OD3 CONECT HXT 1 OXT END HET 0CS 17 HETNAM 0CS 3-[(S)-HYDROPEROXYSULFINYL]-L-ALANINE FORMUL 0CS C3 H7 N1 O5 S1 RESIDUE 100 28 CONECT N1 3 N3 N2 HN1 CONECT N3 2 N1 C3 CONECT C3 3 N3 N4 C8 CONECT N4 2 C3 N2 CONECT N2 2 N1 N4 CONECT C8 3 C3 C9 O1 CONECT C9 3 C8 C11 H9 CONECT O1 2 C8 HO1 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C10 CL1 CONECT C10 3 C2 C4 H10 CONECT C4 3 C10 C5 C7 CONECT C5 3 C4 C6 N9 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C12 C11 CONECT C12 3 C7 N9 H12 CONECT N9 3 C5 C12 HN9 CONECT C11 3 C9 C7 O2 CONECT O2 1 C11 CONECT CL1 1 C2 CONECT 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 11R 115 CONECT CM2 4NNG 3HM2 2HM2 1HM2 CONECT NNG 3 CM2 CM1 CNE CONECT CM1 4NNG 3HM1 2HM1 1HM1 CONECT CNE 3NNG CND CNF CONECT CNF 3 CNE CNA HNF CONECT CNA 3 CNF CNB OL5 CONECT CNB 3 CNA CNC HNB CONECT CNC 3 CNB CND HNC CONECT CND 3 CNE CNC HND CONECT OL5 2 CNA CX6 CONECT CX6 4 OL5 CX5 1HX6 2HX6 CONECT CX5 4 CX6 CX4 1HX5 2HX5 CONECT CX4 4 CX5 CX3 1HX4 2HX4 CONECT CX3 4 CX4 CX2 1HX3 2HX3 CONECT CX2 4 CX3 CL6 1HX2 2HX2 CONECT CL6 4 CX2 CL5 1HL6 2HL6 CONECT CL5 4 CL6 CL4 1HL5 2HL5 CONECT CL4 4 CL5 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 1HX6 1 CX6 CONECT 2HX6 1 CX6 CONECT 1HX5 1 CX5 CONECT 2HX5 1 CX5 CONECT 1HX4 1 CX4 CONECT 2HX4 1 CX4 CONECT 1HX3 1 CX3 CONECT 2HX3 1 CX3 CONECT 1HX2 1 CX2 CONECT 2HX2 1 CX2 CONECT 1HL6 1 CL6 CONECT 2HL6 1 CL6 CONECT 1HL5 1 CL5 CONECT 2HL5 1 CL5 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 11R 115 HETSYN 11R BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~] HETSYN 2 11R [3-{[11-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~ HETSYN 3 11R N~1~,N~10~)UNDECYL]OXY}-N,N-DIMETHYLANILINATO(2-)] HETSYN 4 11R RUTHENIUM HETNAM 11R RUTHENIUM WIRE, 11 CARBON LINKER FORMUL 11R C51 H55 N7 O1 RU1 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 12C 52 CONECT C1 3 C10 C6 C2 CONECT C2 3 C1 C3 H2 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 C1 C5 N1 CONECT N1 3 C6 HN1 C7 CONECT C7 3 N1 O1 C8 CONECT O1 1 C7 CONECT C8 3 C7 C9 C10 CONECT C9 3 C8 N4 N3 CONECT C10 3 C1 C8 N2 CONECT N2 3 C10 HN2 C11 CONECT C11 4 N2 H11 C18 C23 CONECT N3 3 C9 C12 HN3 CONECT C12 3 N3 C14 C13 CONECT C13 3 C12 N4 C17 CONECT N4 2 C9 C13 CONECT C14 3 C12 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C13 C16 H17 CONECT C18 4 C11 1H18 2H18 N5 CONECT N5 3 C18 C21 C19 CONECT C19 4 N5 C20 1H19 2H19 CONECT C20 4 C19 C23 1H20 2H20 CONECT C21 4 N5 1H21 2H21 C22 CONECT C22 4 C21 1H22 2H22 C23 CONECT C23 4 C11 C20 C22 H23 CONECT HN1 1 N1 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT HN3 1 N3 CONECT HN2 1 N2 CONECT H11 1 C11 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 H23 1 C23 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 END HET 12C 52 HETNAM 12C 4-[(3S)-1-AZABICYCLO[2.2.2]OCT-3-YLAMINO]-3-(1H- HETNAM 2 12C BENZIMIDAZOL-2-YL)-6-CHLOROQUINOLIN-2(1H)-ONE FORMUL 12C C23 H22 N5 O1 CL1 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 13T 92 CONECT O1 2 C1 C29 CONECT O2 1 C1 CONECT O3 2 C2 HO3 CONECT O4 2 C3 C32 CONECT O5 1 C5 CONECT O6 2 C7 HO6 CONECT O7 1 C11 CONECT O9 1 C15 CONECT O10 2 C17 HO10 CONECT C1 3 O1 O2 C2 CONECT C2 4 O3 C1 C3 H2 CONECT C3 4 O4 C2 C4 H3 CONECT C4 4 C3 C5 C24 H4 CONECT C5 3 O5 C4 C6 CONECT C6 4 C5 C7 C25 H6 CONECT C7 4 O6 C6 C8 H7 CONECT C8 3 C7 C9 C26 CONECT C9 3 C8 C10 H9 CONECT C10 4 C9 C27 C11 H10 CONECT C11 3 O7 C10 C12 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 C28 H14 CONECT C15 3 O9 C14 C16 CONECT C16 4 C15 C29 C17 H16 CONECT C17 4 O10 C16 C18 H17 CONECT C18 4 C17 C19 O11 C30 CONECT C19 4 C18 O11 C20 H19 CONECT C20 4 C19 C31 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 4 C22 1H23 2H23 3H23 CONECT C24 4 C4 1H24 2H24 3H24 CONECT C25 4 C6 1H25 2H25 3H25 CONECT C26 4 C8 1H26 2H26 3H26 CONECT C27 4 C10 1H27 2H27 3H27 CONECT C28 4 C14 1H28 2H28 3H28 CONECT C29 4 O1 C16 1H29 2H29 CONECT C30 4 C18 1H30 2H30 3H30 CONECT C31 4 C20 1H31 2H31 3H31 CONECT C32 4 O4 1H32 2H32 3H32 CONECT O11 2 C18 C19 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT HO10 1 O10 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT 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 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 END HET 13T 92 HETNAM 13T 13-DEOXYTEDANOLIDE FORMUL 13T C32 H50 O10 RESIDUE 140 57 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 N 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 16C 105 CONECT O19 1 C19 CONECT C19 3 O19 C20 N2 CONECT N2 3 C19 C2 HN2 CONECT C2 4 N2 C1 C3 H2 CONECT C1 4 C2 O1 1H1 2H1 CONECT O1 2 C1 HO1 CONECT C3 4 C2 O3 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 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 O3 2 C3 HO3 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 4 C31 C33 1H32 2H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C33 1H34 2H34 3H34 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 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 HN2 1 N2 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 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 16C 105 HETSYN 16C C16-CERAMIDE, N-PALMITOYL-D-ERYTHRO-SPHINGOSINE, (2S, HETSYN 2 16C 3R,4E)-2-PALMITOYLAMINOOCTADEC-4-ENE-1,3-DIOL, (2S,3R, HETSYN 3 16C 4E)-2-PALMITOYLAMINO-1,3-OCTADEC-4-ENEDIOL HETNAM 16C N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)PALMITAMIDE FORMUL 16C C34 H67 N1 O3 RESIDUE 16D 24 CONECT N1 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 16P 50 CONECT C1 4 C2 1H1 2H1 3H1 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 C4 C5 CONECT C5 4 O2 C6 1H5 2H5 CONECT C6 4 C5 O3 1H6 2H6 CONECT O3 2 C6 C7 CONECT C7 4 O3 C8 1H7 2H7 CONECT C8 4 C7 O4 1H8 2H8 CONECT O4 2 C8 C9 CONECT C9 4 O4 C10 1H9 2H9 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 1H14 2H14 3H14 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 3H14 1 C14 END HET 16P 50 HETNAM 16P 3,6,9,12,15,18-HEXAOXAICOSANE FORMUL 16P C14 H30 O6 RESIDUE 170 54 CONECT C8 3 C2 C6 H8 CONECT C2 3 C8 N1 C11 CONECT N1 3 C2 C4 O1 CONECT C4 3 N1 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C8 C5 H6 CONECT C11 4 C2 C1 F1 F2 CONECT C1 4 C11 N18 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 19A 37 CONECT C1 4 N2 1H1 2H1 3H1 CONECT N2 3 C1 C4 C3 CONECT C3 4 N2 1H3 2H3 3H3 CONECT C4 3 N2 O5 C6 CONECT O5 1 C4 CONECT C6 3 C4 N10 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C12 CONECT C9 3 C8 N10 H9 CONECT N10 3 C6 C9 HN10 CONECT C12 3 C8 N13 C17 CONECT N13 2 C12 N14 CONECT N14 3 N13 C16 HN14 CONECT C16 3 N14 C17 H16 CONECT C17 3 C12 C16 C18 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT H7 1 C7 CONECT H9 1 C9 CONECT HN10 1 N10 CONECT HN14 1 N14 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET 19A 37 HETNAM 19A N,N-DIMETHYL-4-(4-PHENYL-1H-PYRAZOL-3-YL)-1H-PYRROLE- HETNAM 2 19A 2-CARBOXAMIDE FORMUL 19A C16 H16 N4 O1 RESIDUE 1AA 61 CONECT O1 1 C1 CONECT C1 3 O1 N4 N2 CONECT N4 2 C1 C9* CONECT C9* 3 N4 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 1AB 20 CONECT O4 2 C4 HO4 CONECT C4 4 O4 C3 C5 H4 CONECT C3 4 C4 C2 O3 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 N1 1H2 2H2 CONECT N1 3 C2 C5 HN1 CONECT C5 4 C4 N1 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 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 END HET 1AB 20 HETNAM 1AB 1,4-DIDEOXY-1,4-IMINO-D-ARABINITOL FORMUL 1AB C5 H11 N1 O3 RESIDUE 1AC 14 CONECT C3 4 C4 C1 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 1AE 24 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 C5 O4 CONECT O4 1 C4 CONECT C5 3 C4 C6 O5 CONECT O5 2 C5 HO5 CONECT C6 3 C5 O7 2H6 CONECT O7 2 C6 P CONECT P 4 O7 O9 O8 O10 CONECT O8 2 P HO8 CONECT O9 1 P CONECT O10 2 P HO10 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 HO5 1 O5 CONECT 2H6 1 C6 CONECT HO10 1 O10 CONECT HO8 1 O8 END HET 1AE 24 HETSYN 1AE 2,3-DIKETOHEXANE 1-PHOSPHATE HETNAM 1AE (1Z)-2-HYDROXY-3-OXOHEX-1-EN-1-YL DIHYDROGEN PHOSPHATE FORMUL 1AE C6 H11 O6 P1 RESIDUE 1AF 69 CONECT C1 4 C2 C5 H34 H35 CONECT C2 4 C1 C3 H37 H36 CONECT C3 4 C2 C4 H39 H38 CONECT C4 4 C3 C5 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 1AH 86 CONECT C23 3 C24 C28 C22 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT C33 3 C34 C38 C32 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 BR CONECT C37 3 C36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT C32 4 C33 N24 1H32 2H32 CONECT C7 4 O8 1H7C 2H7C 3H7C CONECT C4 4 C1 N24 1H4C 2H4C CONECT O3 1 C30 CONECT N1 3 C30 C41 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 C43 C44 C86 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 BR 1 C36 CONECT C86 4 C42 1H86 2H86 3H86 CONECT H24 1 C24 CONECT H28 1 C28 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H34 1 C34 CONECT H38 1 C38 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H35 1 C35 CONECT H37 1 C37 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 3H7C 1 C7 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT H1 1 N1 CONECT H41 1 C41 CONECT H6 1 O6 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 1H43 1 C43 CONECT 2H43 1 C43 CONECT 3H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT 1H86 1 C86 CONECT 2H86 1 C86 CONECT 3H86 1 C86 CONECT H47 1 N47 END HET 1AH 86 HETNAM 1AH 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE FORMUL 1AH C34 H41 N4 O6 BR1 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 1CD 51 CONECT C1 4 C6 1H1 2H1 3H1 CONECT N2 3 C3 C6 C30 CONECT C3 4 N2 C4 1H3 2H3 CONECT C4 4 C3 C5 O12 H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C1 N2 C5 H6 CONECT C7 3 N10 C9 C8 CONECT C8 3 C7 C11 O12 CONECT C9 3 C7 C13 N14 CONECT N10 2 C7 C15 CONECT C11 3 C8 C16 H11 CONECT O12 2 C4 C8 CONECT C13 3 C9 C16 H13 CONECT N14 3 C9 C17 H14 CONECT C15 3 N10 C18 C17 CONECT C16 3 C11 C13 H16 CONECT C17 3 N14 C15 O19 CONECT C18 3 C15 C21 C20 CONECT O19 1 C17 CONECT C20 3 C18 N23 C22 CONECT C21 3 C18 C24 H21 CONECT C22 3 C20 C26 C25 CONECT N23 3 C20 N27 H23 CONECT C24 3 C21 C26 H24 CONECT C25 3 C22 N27 O29 CONECT C26 3 C22 C24 H26 CONECT N27 3 N23 C25 C28 CONECT C28 4 N27 C30 1H28 2H28 CONECT O29 1 C25 CONECT C30 4 N2 C28 1H30 2H30 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H23 1 N23 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H21 1 C21 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H11 1 C11 CONECT H14 1 N14 END HET 1CD 51 HETSYN 1CD 5H,10H-17,19-(IMINOMETHANO)-4,6:9,12- HETSYN 2 1CD DIMETHANODIBENZ[B,F][1,4,8,9,12] HETSYN 3 1CD OXATETRAAZACYCLOPENTADECINE-20,23-DIONE,7,8,11,12- HETSYN 4 1CD TETRAHYDRO-10-METHYL-,(10R,12S) HETNAM 1CD (13R,15S)-13-METHYL-16-OXA-8,9,12,22,24- HETNAM 2 1CD PENTAAZAHEXACYCLO[15.6.2.16,9.1,12,15.0,2,7.0,21,25] HETNAM 3 1CD HEPTACOSA-1(24),2,4,6,17(25),18,20-HEPTAENE-23,26-DIONE FORMUL 1CD C22 H21 N5 O3 RESIDUE 1CM 34 CONECT O23 1 C22 CONECT C22 3 O23 C31 N21 CONECT C31 4 C22 C36 C32 H31 CONECT C36 4 C31 C35 1H36 2H36 CONECT C35 4 C36 1H35 2H35 3H35 CONECT C33 3 C32 C11 H33 CONECT C32 3 C31 C33 C10 CONECT C41 3 C42 C10 H41 CONECT C42 3 C41 C11 H42 CONECT N21 3 C22 C14 H21 CONECT C14 3 N21 C15 C13 CONECT C15 3 C14 C16 H15 CONECT C11 3 C33 C42 H11 CONECT C16 3 C15 N11 H16 CONECT N11 2 C16 C12 CONECT C12 3 N11 C13 H12 CONECT C10 3 C32 C41 H10 CONECT C13 3 C14 C12 H13 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT H31 1 C31 CONECT H21 1 N21 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H33 1 C33 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H42 1 C42 CONECT H41 1 C41 END HET 1CM 34 HETNAM 1CM (2R)-2-PHENYL-N-PYRIDIN-4-YLBUTANAMIDE FORMUL 1CM C15 H16 N2 O1 RESIDUE 1CN 29 CONECT S1 4 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 (4R)-ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE HETNAM 2 1DG 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 1N8 72 CONECT C22 3 C23 C24 H22 CONECT C23 3 C22 C11 H23 CONECT C11 3 C23 C14 C12 CONECT C14 3 C11 O1 N3 CONECT N3 3 C14 C15 HN3 CONECT C15 3 N3 C16 C20 CONECT C20 3 C15 C19 N4 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C21 C16 CONECT C16 3 C15 C17 H16 CONECT C21 4 C17 F3 F2 F1 CONECT F1 1 C21 CONECT F2 1 C21 CONECT F3 1 C21 CONECT O1 1 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C24 C8 CONECT C24 3 C22 C13 C25 CONECT C25 4 C24 1H25 2H25 3H25 CONECT N4 3 C20 C26 HN4 CONECT C26 3 N4 O2 C27 CONECT C27 4 C26 N6 1H27 2H27 CONECT N6 3 C27 C29 C28 CONECT C28 4 N6 C30 1H28 2H28 CONECT C29 4 N6 C5 1H29 2H29 CONECT C30 4 C28 1H30 2H30 3H30 CONECT C5 4 C29 1H5 2H5 3H5 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C7 C4 CONECT C4 3 C3 N5 C10 CONECT N5 2 C4 C6 CONECT C6 3 N1 N5 N2 CONECT C7 3 C3 C8 H7 CONECT C8 3 C13 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C4 C9 H10 CONECT N2 3 C6 C1 HN2 CONECT C1 4 N2 1H1 2H1 3H1 CONECT O2 1 C26 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN3 1 N3 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H12 1 C12 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT HN4 1 N4 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 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN2 1 N2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 END HET 1N8 72 HETSYN 1N8 AMINOQUINAZOLINE 36 HETNAM 1N8 N-{2-[(N,N-DIETHYLGLYCYL)AMINO]-5-(TRIFLUOROMETHYL) HETNAM 2 1N8 PHENYL}-4-METHYL-3-[2-(METHYLAMINO)QUINAZOLIN-6-YL] HETNAM 3 1N8 BENZAMIDE FORMUL 1N8 C30 H31 N6 O2 F3 RESIDUE 1N9 96 CONECT C13 3 N3 N4 N1 CONECT N1 2 C13 C19 CONECT C19 3 N1 C20 N6 CONECT C20 3 C19 C5 H20 CONECT C5 3 C20 N3 H5 CONECT N3 2 C13 C5 CONECT N4 3 C13 C9 HN4 CONECT C9 3 N4 C24 C18 CONECT N6 3 C19 C12 C10 CONECT C10 3 N6 C11 C14 CONECT C11 3 C10 O4 C17 CONECT C12 3 N6 O2 O1 CONECT C14 3 C10 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 O3 CONECT C17 3 C11 C16 H17 CONECT C18 3 C9 C21 H18 CONECT C21 3 C18 C22 O7 CONECT C22 3 C21 C23 O5 CONECT C23 3 C22 C24 O6 CONECT C24 3 C9 C23 H24 CONECT O1 2 C12 C25 CONECT C25 3 O1 C30 C26 CONECT C26 3 C25 C32 C27 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 C31 CONECT C31 4 C30 1H31 2H31 3H31 CONECT C32 4 C26 1H32 2H32 3H32 CONECT O6 2 C23 C33 CONECT C33 4 O6 1H33 2H33 3H33 CONECT O2 1 C12 CONECT O3 2 C16 C37 CONECT O4 2 C11 C36 CONECT C36 4 O4 1H36 2H36 3H36 CONECT C37 4 O3 1H37 2H37 3H37 CONECT O5 2 C22 C7 CONECT C7 4 O5 C8 1H7 2H7 CONECT C8 4 C7 C35 1H8 2H8 CONECT C35 4 C8 N5 1H35 2H35 CONECT O7 2 C21 C34 CONECT C34 4 O7 1H34 2H34 3H34 CONECT C1 4 N2 C6 1H1 2H1 CONECT N2 3 C1 C2 C3 CONECT C3 4 N2 C4 1H3 2H3 CONECT C4 4 C3 N5 1H4 2H4 CONECT N5 3 C35 C4 C6 CONECT C6 4 C1 N5 1H6 2H6 CONECT C2 4 N2 1H2 2H2 3H2 CONECT H20 1 C20 CONECT H5 1 C5 CONECT HN4 1 N4 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT 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 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 END HET 1N9 96 HETNAM 1N9 2,6-DIMETHYLPHENYL 2-(3,5-DIMETHOXY-4-(3-(4- HETNAM 2 1N9 METHYLPIPERAZIN-1-YL)PROPOXY)PHENYLAMINO)PYRIMIDIN- 4- HETNAM 3 1N9 YL(2,4-DIMETHOXYPHENYL)CARBAMATE FORMUL 1N9 C37 H46 N6 O7 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 1NT 43 CONECT O2P 2 P HO2P CONECT P 4 O2P O3P O2 O1P CONECT O3P 1 P CONECT O1P 2 P HO1P CONECT O2 2 P C2 CONECT C2 4 O2 O3 C1 CI3 CONECT C1 3 C2 O2' O1 CONECT O1 2 C1 HO1 CONECT O2' 1 C1 CONECT O3 2 C2 HO3 CONECT CI3 4 C2 CA1 1HI3 2HI3 CONECT CA1 4 CI3 OA1 CA2 HA1 CONECT OA1 2 CA1 HOA1 CONECT CA2 4 CA1 CA3 OA2 HA2 CONECT OA2 2 CA2 HOA2 CONECT CA3 4 CA2 OA3 CA4 HA3 CONECT OA3 2 CA3 HOA3 CONECT CA4 4 CA3 CA5 OA4 HA4 CONECT OA4 2 CA4 HOA4 CONECT CA5 4 CA4 OP4 1HA5 2HA5 CONECT OP4 2 CA5 PA CONECT PA 4 OP4 OP2 OP1 OP3 CONECT OP3 2 PA HOP3 CONECT OP1 2 PA HOP1 CONECT OP2 1 PA CONECT HO2P 1 O2P CONECT HO1P 1 O1P CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT 1HI3 1 CI3 CONECT 2HI3 1 CI3 CONECT HA1 1 CA1 CONECT HOA1 1 OA1 CONECT HA2 1 CA2 CONECT HOA2 1 OA2 CONECT HA3 1 CA3 CONECT HOA3 1 OA3 CONECT HA4 1 CA4 CONECT HOA4 1 OA4 CONECT 1HA5 1 CA5 CONECT 2HA5 1 CA5 CONECT HOP3 1 OP3 CONECT HOP1 1 OP1 END HET 1NT 43 HETNAM 1NT (2R,4R,5R,6R,7R)-2,4,5,6,7-PENTAHYDROXY-2,8- HETNAM 2 1NT BIS(PHOSPHONOOXY)OCTANOIC ACID FORMUL 1NT C8 H18 O15 P2 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 1SQ 19 CONECT N1 3 C2 1HN1 2HN1 CONECT C2 3 N1 N3 C11 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C11 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C2 C6 C10 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 END HET 1SQ 19 HETSYN 1SQ 1-AMINO-ISOQUINOLINE HETNAM 1SQ ISOQUINOLIN-1-AMINE FORMUL 1SQ C9 H8 N2 RESIDUE 1ST 60 CONECT C1 3 C2 C23 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 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 1TQ 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 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 OXT 2 C HOXT CONECT O2 2 CZ2 HO2 CONECT CH3 3 O1 N2 HH3 CONECT N2 3 CH2 CH3 HN2 CONECT O1 1 CH3 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 HOXT 1 OXT CONECT HO2 1 O2 CONECT HH3 1 CH3 CONECT HN2 1 N2 END HET 1TQ 32 HETNAM 1TQ 6-(FORMYLAMINO)-7-HYDROXY-L-TRYPTOPHAN FORMUL 1TQ C12 H13 N3 O4 RESIDUE 1TY 41 CONECT N 3 CA 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 220 39 CONECT O1 1 C1 CONECT C1 3 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 3 C4 C6 H5 CONECT C6 3 C5 C7 C15 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 C14 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 3 C12 O2 H13 CONECT O2 1 C13 CONECT C14 3 C10 O3 H14 CONECT O3 1 C14 CONECT C15 3 C6 O4 H15 CONECT O4 1 C15 CONECT H1 1 C1 CONECT 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 H9 1 C9 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 H15 1 C15 END HET 220 39 HETNAM 220 UNDECA-3,7-DIENE-1,3,7,11-TETRACARBALDEHYDE FORMUL 220 C15 H20 O4 RESIDUE 221 32 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 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 223 36 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT C4 3 C5 C9 N3 CONECT C5 3 C4 N7 C6 CONECT C6 3 N1 C5 N6 CONECT C8 3 N7 C9 H8 CONECT N6 3 C6 1HN6 2HN6 CONECT N3 2 C2 C4 CONECT C9 3 C4 C8 C10 CONECT N7 3 C5 C8 HN7 CONECT C10 4 C9 N1* 1H10 2H10 CONECT N1* 3 C10 C6* C2* CONECT C6* 4 N1* C4* 1H6* 2H6* CONECT C4* 4 C6* C3* C5* H4* CONECT C5* 4 C4* O5* 1H5* 2H5* CONECT O5* 2 C5* HO5* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* HO3* CONECT C2* 4 N1* C3* 1H2* 2H2* CONECT H2 1 C2 CONECT H8 1 C8 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT HN7 1 N7 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT HO5* 1 O5* CONECT H3* 1 C3* CONECT HO3* 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* END HET 223 36 HETSYN 223 4'-DEAZA-1'-AZA-2'-DEOXY-1'-(9-METHYLENE)-IMMUCILLIN-A HETNAM 223 (3R,4R)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL) HETNAM 2 223 METHYL]-4-(HYDROXYMETHYL)PYRROLIDIN-3-OL FORMUL 223 C12 H17 N5 O2 RESIDUE 224 37 CONECT C1 3 N1 C2 H1 CONECT N1 3 C1 C3 C4 CONECT C2 3 C1 N2 H2 CONECT N2 2 C2 C3 CONECT C3 3 N1 N2 H3 CONECT C4 4 N1 C5 1H4 2H4 CONECT C5 4 C4 O2 C8 O1 CONECT O1 2 C5 C7 CONECT O2 2 C5 C6 CONECT C6 4 O2 C7 1H6 2H6 CONECT C7 4 O1 C6 1H7 2H7 CONECT C8 4 C5 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 3 C9 C11 C12 CONECT C11 3 C10 C14 H11 CONECT C12 3 C10 C13 H12 CONECT C13 3 C12 C15 H13 CONECT C14 3 C11 C15 H14 CONECT C15 3 C13 C14 CL CONECT CL 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT 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 1H9 1 C9 CONECT 2H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET 224 37 HETSYN 224 2-[2-(4-CHLOROPHENYL)ETHYL]-2-[(1H-IMIDAZOL-1-YL) HETSYN 2 224 METHYL]-1,3-DIOXOLANE HETNAM 224 1-({2-[2-(4-CHLOROPHENYL)ETHYL]-1,3-DIOXOLAN-2-YL} HETNAM 2 224 METHYL)-1H-IMIDAZOLE FORMUL 224 C15 H17 N2 O2 CL1 RESIDUE 226 23 CONECT OAB 2 CAM HOAB 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 HOAC CONECT CAF 3 CAI CAK HAF CONECT CAK 3 CAF CAO OAE CONECT OAE 2 CAK HOAE CONECT CAO 3 CAN CAK CAL CONECT CAL 3 CAO CAG OAA CONECT OAA 2 CAL HOAA CONECT CAG 3 CAL CAJ HAG CONECT CAJ 3 CAM CAG OAD CONECT OAD 2 CAJ HOAD CONECT HOAB 1 OAB CONECT HAH 1 CAH CONECT HOAC 1 OAC CONECT HAF 1 CAF CONECT HOAE 1 OAE CONECT HOAA 1 OAA CONECT HAG 1 CAG CONECT HOAD 1 OAD END HET 226 23 HETNAM 226 NAPHTHALENE-1,2,4,5,7-PENTOL FORMUL 226 C10 H8 O5 RESIDUE 227 63 CONECT C34 4 N33 1H34 2H34 3H34 CONECT C32 4 N33 C30 1H32 2H32 CONECT C4 3 C9 C1 H4 CONECT C7 3 C13 C3 H7 CONECT C9 3 C4 O14 C13 CONECT C13 3 C7 C9 O17 CONECT C20 3 C15 C24 C16 CONECT C21 4 O17 1H21 2H21 3H21 CONECT N5 3 C10 C2 C11 CONECT C18 4 O14 1H18 2H18 3H18 CONECT C16 4 C20 C11 1H16 2H16 CONECT O17 2 C13 C21 CONECT C19 3 S22 C23 C15 CONECT O26 1 S22 CONECT S22 4 C19 O26 N25 O27 CONECT O27 1 S22 CONECT N25 3 S22 C30 C29 CONECT C30 4 C32 N25 1H30 2H30 CONECT N33 3 C34 C32 C31 CONECT C31 4 N33 C29 1H31 2H31 CONECT C29 4 N25 C31 1H29 2H29 CONECT C23 3 C19 C28 H23 CONECT C28 3 C23 C24 H28 CONECT C15 3 C20 C19 C10 CONECT C10 4 N5 C15 1H10 2H10 CONECT C24 3 C20 C28 H24 CONECT C11 4 N5 C16 1H11 2H11 CONECT C2 3 N5 C1 N6 CONECT C1 3 C4 C2 C3 CONECT N6 2 C2 C12 CONECT C12 3 N6 N8 H12 CONECT N8 2 C12 C3 CONECT C3 3 C7 C1 N8 CONECT O14 2 C9 C18 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H4 1 C4 CONECT H7 1 C7 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT H23 1 C23 CONECT H28 1 C28 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H24 1 C24 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H12 1 C12 END HET 227 63 HETNAM 227 6,7-DIMETHOXY-4-{8-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]- HETNAM 2 227 3,4-DIHYDROISOQUINOLIN-2(1H)-YL}QUINAZOLINE FORMUL 227 C24 H29 N5 O4 S1 RESIDUE 228 55 CONECT C28 3 C23 C27 H28 CONECT C27 3 C28 O31 C26 CONECT O31 2 C27 C30 CONECT C30 4 O31 O29 1H30 2H30 CONECT O29 2 C30 C26 CONECT C26 3 C27 O29 C25 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C28 C24 C22 CONECT C22 4 C23 C21 1H22 2H22 CONECT C21 4 C22 N20 1H21 2H21 CONECT N20 3 C21 C18 HN20 CONECT C18 3 N20 O19 C17 CONECT O19 1 C18 CONECT C17 4 C18 C16 N13 H17 CONECT C16 4 C17 C15 1H16 2H16 CONECT C15 4 C16 C14 1H15 2H15 CONECT C14 4 C15 N13 1H14 2H14 CONECT N13 3 C17 C14 C1 CONECT C1 3 N13 C6 N1 CONECT N1 2 C1 C3 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C12 N4 CONECT C12 4 C5 1H12 2H12 3H12 CONECT N4 2 C5 C3 CONECT C3 3 N1 N4 N7 CONECT N7 3 C3 C8 C11 CONECT C8 3 N7 C9 H8 CONECT C9 3 C8 NFE H9 CONECT NFE 2 C9 C11 CONECT C11 3 N7 NFE H11 CONECT H28 1 C28 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT H25 1 C25 CONECT H24 1 C24 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT HN20 1 N20 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 H6 1 C6 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 END HET 228 55 HETNAM 228 N-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-1-[2-(1H-IMIDAZOL-1- HETNAM 2 228 YL)-6-METHYLPYRIMIDIN-4-YL]-D-PROLINAMIDE FORMUL 228 C22 H24 N6 O3 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 23I 104 CONECT O4 1 C45 CONECT C11 3 C16 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 C11 C15 C17 CONECT C20 4 S2 1H20 2H20 3H20 CONECT C21 3 C23 O21 N21 CONECT C22 3 O22 C27 N3 CONECT C24 3 C25 C23 H24 CONECT C27 3 C22 C26 C28 CONECT C30 3 O32 C38 N4 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 C36 C35 H34 CONECT C35 4 C34 1H35 2H35 3H35 CONECT C17 4 C16 N21 C18 H17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT N21 3 C21 C17 HN21 CONECT O21 1 C21 CONECT C23 3 C21 C24 C28 CONECT C25 3 C24 N22 C26 CONECT C26 3 C27 C25 H26 CONECT C28 3 C27 C23 H28 CONECT N22 3 C25 C29 S2 CONECT C29 4 N22 1H29 2H29 3H29 CONECT S2 4 C20 N22 O23 O24 CONECT O23 1 S2 CONECT O24 1 S2 CONECT O22 1 C22 CONECT N3 3 C22 C31 HN3 CONECT C36 4 C34 1H36 2H36 3H36 CONECT C37 4 C32 C38 1H37 2H37 CONECT C38 4 C30 C37 C39 H38 CONECT C39 4 C38 1H39 2H39 3H39 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 O4 C41 N5 CONECT N5 3 C45 C51 HN5 CONECT C51 4 N5 C52 C53 H51 CONECT C53 4 C51 1H53 2H53 3H53 CONECT C52 4 C51 1H52 2H52 3H52 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT H24 1 C24 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 H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT HN21 1 N21 CONECT H26 1 C26 CONECT H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 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 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 H51 1 C51 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 3H53 1 C53 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT 3H52 1 C52 END HET 23I 104 HETNAM 23I N-[(1S,2S,4R)-2-HYDROXY-1-ISOBUTYL-5-({(1S)-1- HETNAM 2 23I [(ISOPROPYLAMINO)CARBONYL]-2-METHYLPROPYL}AMINO)-4- HETNAM 3 23I METHYL-5-OXOPENTYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N' HETNAM 4 23I -[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE FORMUL 23I C36 H55 N5 O7 S1 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 242 48 CONECT C4 3 N3 C2 H4 CONECT C2 3 C4 C8 C3 CONECT C3 3 C2 N2 C11 CONECT N2 2 C3 C1 CONECT C1 3 N2 N3 N15 CONECT N3 2 C4 C1 CONECT C8 3 C2 C9 H8 CONECT C9 3 C8 C16 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C3 C10 H11 CONECT N15 3 C1 1H15 2H15 CONECT C16 3 C9 C21 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C29 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 C25 CONECT C25 4 C21 1H25 2H25 3H25 CONECT C29 3 C18 N31 O30 CONECT O30 1 C29 CONECT N31 3 C29 C32 HN31 CONECT C32 3 N31 C37 C33 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 C5 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT C5 4 C34 F1 F2 F3 CONECT F3 1 C5 CONECT F1 1 C5 CONECT F2 1 C5 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT 1H15 1 N15 CONECT 2H15 1 N15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT HN31 1 N31 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET 242 48 HETSYN 242 AMINOQUINAZOLINE 1 HETNAM 242 3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3- HETNAM 2 242 (TRIFLUOROMETHYL)PHENYL]BENZAMIDE FORMUL 242 C23 H17 N4 O1 F3 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 277 53 CONECT C1 4 C2 C6 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C15 C4 H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C1 C5 N20 H6 CONECT C15 4 C3 C17 C35 H15 CONECT C17 4 C15 N33 C18 H17 CONECT C18 3 C17 N19 O32 CONECT N19 3 C18 C42 C45 CONECT N20 3 C6 C23 C22 CONECT C22 3 N20 O31 C27 CONECT C23 4 N20 1H23 2H23 3H23 CONECT C27 4 C22 1H27 2H27 3H27 CONECT O31 1 C22 CONECT O32 1 C18 CONECT N33 3 C17 1H33 2H33 CONECT C35 4 C15 1H35 2H35 3H35 CONECT C42 4 N19 C43 1H42 2H42 CONECT C43 4 C42 C44 F52 H43 CONECT C44 4 C43 C45 1H44 2H44 CONECT C45 4 N19 C44 1H45 2H45 CONECT F52 1 C43 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 H6 1 C6 CONECT H15 1 C15 CONECT H17 1 C17 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H33 1 N33 CONECT 2H33 1 N33 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 END HET 277 53 HETNAM 277 N-(TRANS-4-{(1S,2S)-2-AMINO-3-[(3S)-3-FLUOROPYRROLIDIN HETNAM 2 277 -1-YL]-1-METHYL-3-OXOPROPYL}CYCLOHEXYL)-N- HETNAM 3 277 METHYLACETAMIDE FORMUL 277 C17 H30 N3 O2 F1 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 2AH 95 CONECT C1 4 C2 C24 O36 C41 CONECT C2 3 C1 O3 N4 CONECT O3 1 C2 CONECT N4 3 C2 C5 H4 CONECT C5 4 N4 C6 C13 H5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 C12 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C5 C12 O14 H13 CONECT O14 2 C13 H14 CONECT C24 4 C1 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 O36 2 C1 H36 CONECT C41 4 C1 N42 1H41 2H41 CONECT N42 3 C41 N43 C44 CONECT N43 3 N42 C45 H43 CONECT C44 4 N42 C78 1H44 2H44 CONECT C45 3 N43 O46 C47 CONECT O46 1 C45 CONECT C47 4 C45 C48 N51 H47 CONECT C48 4 C47 C49 C50 C92 CONECT C49 4 C48 1H49 2H49 3H49 CONECT C50 4 C48 1H50 2H50 3H50 CONECT N51 3 C47 C54 H51 CONECT C54 3 N51 O55 O56 CONECT O55 1 C54 CONECT O56 2 C54 C91 CONECT C78 3 C44 C79 C82 CONECT C79 3 C78 C80 H79 CONECT C80 3 C79 C81 H80 CONECT C81 3 C80 C83 C96 CONECT C82 3 C78 C83 H82 CONECT C83 3 C81 C82 H83 CONECT C91 4 O56 1H91 2H91 3H91 CONECT C92 4 C48 1H92 2H92 3H92 CONECT C93 3 C94 C98 H93 CONECT C94 3 C93 C95 H94 CONECT C95 3 C94 C96 H95 CONECT C96 3 C81 C95 N97 CONECT N97 2 C96 C98 CONECT C98 3 C93 N97 H98 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H36 1 O36 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT H4 1 N4 CONECT H5 1 C5 CONECT H13 1 C13 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 O14 CONECT H26 1 C26 CONECT H30 1 C30 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H43 1 N43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT H47 1 C47 CONECT H51 1 N51 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 1H92 1 C92 CONECT 2H92 1 C92 CONECT 3H92 1 C92 CONECT 1H91 1 C91 CONECT 2H91 1 C91 CONECT 3H91 1 C91 CONECT H79 1 C79 CONECT H82 1 C82 CONECT H80 1 C80 CONECT H83 1 C83 CONECT H93 1 C93 CONECT H94 1 C94 CONECT H98 1 C98 CONECT H95 1 C95 END HET 2AH 95 HETNAM 2AH {(1S)-1-[N'-[(2S)-2-HYDROXY-2-((1S,2R)-2-HYDROXY-INDAN HETNAM 2 2AH -1-YLCARBAMOYL)-3-PHENYL-PROPYL]-N'-[4-(PYRIDINE-2-YL) HETNAM 3 2AH -BENZYL]-HYDRAZINOCARBONYL]-2,2-DIMETHYL-PROPYL}- HETNAM 4 2AH CARBAMIC ACID METHYL ESTER FORMUL 2AH C39 H45 N5 O6 RESIDUE 2AL 15 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 O5 N7 CONECT O5 1 C5 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 O8 N9 CONECT O8 1 C8 CONECT N9 2 C4 C8 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 N1 O2 CONECT N1 3 C2 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 2AQ 19 CONECT N1 3 C2 1HN1 2HN1 CONECT C2 3 N1 N11 C3 CONECT C3 3 C2 C4 H3 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 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 N11 CONECT N11 2 C2 C10 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 END HET 2AQ 19 HETSYN 2AQ 2-AMINOQUINOLINE HETNAM 2AQ QUINOLIN-2-AMINE FORMUL 2AQ C9 H8 N2 RESIDUE 2AR 38 CONECT P 4 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 2C2 22 CONECT O10 2 C10 HO10 CONECT C10 3 O10 O11 C9 CONECT O11 1 C10 CONECT C9 4 C10 O8 O2 C8 CONECT O8 2 C9 HO8 CONECT O2 2 C9 C2 CONECT C2 3 O2 C3 C1 CONECT C1 3 C2 C7 C6 CONECT C7 3 C1 C8 H7 CONECT C8 3 C9 C7 H8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HO10 1 O10 CONECT HO8 1 O8 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 2C2 22 HETNAM 2C2 (2S)-2-HYDROXY-2H-CHROMENE-2-CARBOXYLIC ACID FORMUL 2C2 C10 H8 O4 RESIDUE 2C5 50 CONECT O2 2 C38 C1 CONECT C38 4 O2 C40 C12 HC38 CONECT C40 3 C38 C43 C47 CONECT C43 3 C40 C44 HC43 CONECT C44 3 C43 C45 HC44 CONECT C45 3 C44 C46 C65 CONECT C46 3 C45 C47 HC46 CONECT C47 3 C40 C46 HC47 CONECT C52 3 C53 C2 HC52 CONECT C53 3 C52 CL1 C7 CONECT CL1 1 C53 CONECT C65 2 C45 N1 CONECT C7 3 C53 C3 HC7 CONECT N1 1 C65 CONECT C2 3 C52 C4 HC2 CONECT C3 3 C7 C4 C13 CONECT C4 3 C2 C3 HC4 CONECT C1 4 O2 C11 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 2CG 23 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 HOXT CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB CD1 CG2 HG1 CONECT CD1 3 CG1 O11 O12 CONECT O11 1 CD1 CONECT O12 2 CD1 HO12 CONECT CG2 4 CB CG1 CD2 HG2 CONECT CD2 3 CG2 O22 O21 CONECT O21 2 CD2 HO21 CONECT O22 1 CD2 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT HOXT 1 OXT CONECT HB 1 CB CONECT HG1 1 CG1 CONECT HO12 1 O12 CONECT HG2 1 CG2 CONECT HO21 1 O21 END HET 2CG 23 HETSYN 2CG (2S,2'R,3'R)-2-(2',3'-DICARBOXYCYCLOPROPYL)GLYCINE, HETSYN 2 2CG DCG IV HETNAM 2CG (1R,2R)-3-[(S)-AMINO(CARBOXY)METHYL]CYCLOPROPANE-1,2- HETNAM 2 2CG DICARBOXYLIC ACID FORMUL 2CG C7 H9 N1 O6 RESIDUE 2CH 13 CONECT C1 3 C2 C6 O CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 CL8 CONECT O 2 C1 H CONECT CL8 1 C6 CONECT H2 1 C2 CONECT 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