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