Mercurial > repos > deepakjadmin > mayatool3_test2
diff data/Sample4.sdf @ 0:4816e4a8ae95 draft default tip
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| author | deepakjadmin |
|---|---|
| date | Wed, 20 Jan 2016 09:23:18 -0500 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/data/Sample4.sdf Wed Jan 20 09:23:18 2016 -0500 @@ -0,0 +1,12364 @@ +Monoxerutin + NPC 12051113412D + + 46 50 0 0 1 0 999 V2000 + 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8579 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7145 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.8250 0.0000 O 0 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0 0 0 0 0 0 0 0 0 0 0 0 + 0.0068 -2.0371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.6626 -1.5503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3279 -2.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0462 -1.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7962 -3.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5130 -2.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2298 -3.2256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5172 -1.9921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7168 -1.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4295 -2.0296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1421 -1.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8589 -2.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5710 -1.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5669 -0.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8447 -0.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1354 -0.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2758 -0.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9932 -0.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7017 -0.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6933 0.4737 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SBL 3 1 44 +M SMT 3 MeOO^C +M SAL 4 2 37 47 +M SBL 4 1 43 +M SMT 4 OMe +M SAL 5 2 39 48 +M SBL 5 1 42 +M SMT 5 OMe +M SAL 6 2 41 49 +M SBL 6 1 41 +M SMT 6 ^OMe +M END +> <Name> +Rescinnamine + +> <MolecularFormula> +C35H42N2O9 + +> <MolecularWeight> +634.72 + +> <ExactMass> +634.2890 + +> <HeavyAtoms> +46 + +> <Rings> +6 + +> <AromaticRings> +2 + +> <MolecularVolume> +592.81 + +> <RotatableBonds> +11 + +> <HydrogenBondDonors> +1 + +> <HydrogenBondAcceptors> +11 + +> <SLogP> +5.83 + +> <SMR> +173.56 + +> <TPSA> +114.02 + +> <Fsp3Carbons> +0.49 + +> <Sp3Carbons> +17 + +> <MolecularComplexity> +66 + +$$$$ +Syrosingopine + NPC 12051113412D + + 48 53 0 0 1 0 999 V2000 + 6.0037 -4.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2892 -4.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2892 -3.3534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5747 -2.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8603 -3.3534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5747 -2.1159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8603 -1.7034 0.0000 C 0 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<HeavyAtoms> +41 + +> <Rings> +1 + +> <AromaticRings> +0 + +> <MolecularVolume> +540.37 + +> <RotatableBonds> +18 + +> <HydrogenBondDonors> +11 + +> <HydrogenBondAcceptors> +19 + +> <SLogP> +-2.67 + +> <SMR> +140.91 + +> <TPSA> +327.66 + +> <Fsp3Carbons> +0.64 + +> <Sp3Carbons> +14 + +> <MolecularComplexity> +60 + +$$$$ +Vinpocetine + NPC 12051113412D + + 26 30 0 0 1 0 999 V2000 + 5.3839 -3.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5602 -3.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1892 -3.1299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3656 -3.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9129 -3.7725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9946 -2.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1709 -2.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7999 -1.5619 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.3473 -2.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5236 -2.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9763 -1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6053 -0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0579 -0.0881 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-5.8696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.5317 -7.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1368 -7.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3885 -5.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1441 -5.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4966 -4.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2011 -4.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2590 -5.0755 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 7.0636 -6.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8923 -7.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4412 -7.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7069 -6.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0250 -4.7734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.1732 -4.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5204 -5.4093 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.7069 -7.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3588 -3.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0158 -4.5029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3355 -5.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9689 -7.6826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1353 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0 0 0 0 0 0 0 0 0 0 0 + -1.6014 3.3427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6014 4.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3159 4.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3159 5.4052 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8869 2.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8869 2.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1725 1.6927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1725 0.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8869 0.4552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5420 0.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5420 -0.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2565 -0.7823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2565 -1.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5420 -2.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1725 -1.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8869 -2.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8869 -2.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1725 -3.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5420 -2.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2565 -3.2573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9710 -2.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6854 -3.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3999 -2.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3999 -2.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6854 -1.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9710 -2.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 4 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 17 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 2 0 0 0 0 + 28 29 1 0 0 0 0 + 16 29 2 0 0 0 0 + 24 29 1 0 0 0 0 +M END +> <Name> +Amustaline + +> <MolecularFormula> +C22H25Cl2N3O2 + +> <MolecularWeight> +434.36 + +> <ExactMass> +433.1324 + +> 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1.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5959 -0.0678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8164 -0.3382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.3449 -1.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5553 -0.7759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.1508 -1.2026 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.1344 -2.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8405 -2.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5630 -2.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2692 -2.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9917 -2.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6979 -2.5109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0081 -1.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3020 -0.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5794 -1.2310 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.5959 -0.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8733 -0.8043 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.8897 0.0205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.6123 0.4187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1836 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 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<HydrogenBondAcceptors> +6 + +> <SLogP> +7.55 + +> <SMR> +153.79 + +> <TPSA> +61.07 + +> <Fsp3Carbons> +0.91 + +> <Sp3Carbons> +29 + +> <MolecularComplexity> +65 + +$$$$ +Cefotetan + NPC 12051113412D + + 36 39 0 0 0 0 999 V2000 + 0.8582 -0.4014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.0332 -0.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8582 -1.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2431 0.3283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5879 -0.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0332 -1.2264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6813 0.0111 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4415 -1.8097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8036 1.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2861 -0.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6813 -1.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3958 -0.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1885 1.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0208 0.9950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3958 -1.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6813 -2.4639 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0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3200 0.1119 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0651 -0.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7419 -0.8442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6171 -1.2858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.4241 -1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3622 -2.0704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9142 -2.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7212 -2.5120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6593 -3.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1477 -3.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4026 -4.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1494 -5.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9564 -4.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2113 -4.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5291 2.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3361 1.9512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2742 2.9073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5105 3.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5105 3.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2742 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5.0013 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.7158 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4289 -4.9500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -2.4750 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 1 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 6 0 0 0 + 9 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 6 12 1 0 0 0 0 + 3 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 2 17 1 0 0 0 0 + 17 18 1 0 0 0 0 +M END +> <Name> +Ambroxol + +> <MolecularFormula> +C13H18Br2N2O + +> <MolecularWeight> +378.10 + +> <ExactMass> +375.9786 + +> <HeavyAtoms> +18 + +> <Rings> +2 + +> <AromaticRings> +1 + +> <MolecularVolume> +259.27 + +> <RotatableBonds> +3 + +> <HydrogenBondDonors> +3 + +> <HydrogenBondAcceptors> +3 + +> <SLogP> +3.76 + +> <SMR> +82.38 + +> <TPSA> +58.28 + +> <Fsp3Carbons> +0.54 + +> <Sp3Carbons> +7 + +> <MolecularComplexity> +51 + +$$$$ +Medroxyprogesterone acetate + NPC 12051113412D + + 31 34 0 0 0 0 999 V2000 + 5.7739 -6.1447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.4805 -5.7584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.0776 -5.7445 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.7739 -6.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5085 -4.9195 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.2778 -6.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3502 -6.1447 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.0776 -4.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0637 -7.3840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.2986 -4.6861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.7843 -4.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5107 -4.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7825 -5.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 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V2000 + 3.0380 -3.7694 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.2976 -4.1787 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.7813 -4.1787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.9631 -3.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0380 -3.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2976 -5.0003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.5815 -3.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2976 -3.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7813 -5.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5290 -3.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8127 -3.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5815 -5.4097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.8320 -4.1787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.1177 -2.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4886 -3.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8320 -5.0003 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.5815 -6.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2542 -3.7874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0886 -5.4097 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.8471 -5.7768 0.0000 F 0 0 0 0 0 0 0 0 0 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<MolecularComplexity> +53 + +$$$$ +Capecitabine + NPC 12051113412D + + 25 26 0 0 1 0 999 V2000 + 0.6297 -5.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0776 -5.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3326 -4.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2194 -3.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0355 -3.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5165 -2.4251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2616 -1.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5454 -1.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8136 -1.0274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5587 -0.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2483 -0.0712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5032 0.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3102 0.8849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0488 1.3265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8558 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1107 0.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9177 0.1988 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2061 2.1111 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.9907 2.3661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9907 3.1911 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.6582 3.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2061 3.4460 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.0488 4.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2788 2.7786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.1038 2.7786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 10 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 14 18 1 0 0 0 0 + 18 19 1 1 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 1 0 0 0 + 20 22 1 0 0 0 0 + 22 23 1 6 0 0 0 + 22 24 1 0 0 0 0 + 18 24 1 0 0 0 0 + 24 25 1 6 0 0 0 +M END +> <Name> +Capecitabine + +> <MolecularFormula> +C15H22FN3O6 + +> <MolecularWeight> +359.35 + +> <ExactMass> +359.1493 + +> <HeavyAtoms> +25 + +> <Rings> +2 + +> <AromaticRings> +1 + +> <MolecularVolume> +313.69 + +> <RotatableBonds> +8 + +> <HydrogenBondDonors> +3 + +> <HydrogenBondAcceptors> +9 + +> <SLogP> +2.80 + +> <SMR> +86.68 + +> <TPSA> +124.98 + +> <Fsp3Carbons> +0.67 + +> <Sp3Carbons> +10 + +> <MolecularComplexity> +82 + +$$$$ +Alfaprostol + NPC 12051113412D + + 30 31 0 0 0 0 999 V2000 + 0.3826 -2.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1277 -3.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6793 -3.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6797 -4.2950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9342 -4.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8131 1.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2256 2.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0506 2.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4631 1.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0506 1.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2256 1.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9940 0.6677 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.9940 1.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2094 1.7476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.7244 1.0802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.2094 0.4127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.8994 1.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0744 1.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7506 1.0802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.6614 0.1827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9544 2.5322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9544 -0.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5064 -0.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2515 -1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4445 -1.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5756 1.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9881 1.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7506 0.2552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7506 1.9052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1896 -2.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 11 1 0 0 0 0 + 17 18 3 0 0 0 0 + 17 15 1 1 0 0 0 + 7 8 1 0 0 0 0 + 19 18 1 0 0 0 0 + 8 9 1 0 0 0 0 + 12 20 1 6 0 0 0 + 9 10 1 0 0 0 0 + 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0 + -1.4753 0.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9138 -0.5382 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.4606 -0.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4472 0.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1585 1.3578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7462 0.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1071 -1.2232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7462 -0.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1713 0.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0294 -0.7780 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.8734 0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6801 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6801 -1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6190 -1.2037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5585 0.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3823 -0.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2557 0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0795 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8894 0.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7646 -0.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4741 0.9517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8894 0.0661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4276 -0.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 1 0 0 0 0 + 1 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 6 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 8 1 6 0 0 0 + 4 9 1 0 0 0 0 + 5 10 1 6 0 0 0 + 6 11 2 0 0 0 0 + 9 12 2 0 0 0 0 + 11 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 17 1 6 0 0 0 + 14 18 1 0 0 0 0 + 15 19 1 0 0 0 0 + 18 20 1 0 0 0 0 + 19 21 1 0 0 0 0 + 20 22 1 0 0 0 0 + 21 23 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 25 2 0 0 0 0 + 23 26 1 0 0 0 0 + 5 7 1 0 0 0 0 +M END +> <Name> +Carboprost + +> <MolecularFormula> +C21H36O5 + +> <MolecularWeight> +368.51 + +> <ExactMass> +368.2563 + +> <HeavyAtoms> +26 + +> <Rings> +1 + +> <AromaticRings> +0 + +> <MolecularVolume> +395.53 + +> <RotatableBonds> +12 + +> <HydrogenBondDonors> +4 + +> <HydrogenBondAcceptors> +5 + +> <SLogP> +4.29 + +> <SMR> +104.30 + +> <TPSA> +97.99 + +> <Fsp3Carbons> +0.76 + +> <Sp3Carbons> 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0 0 1 0 999 V2000 + -2.1620 2.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8727 2.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1179 1.8829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7260 1.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4330 0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3878 -0.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6406 -0.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5065 -1.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2658 -1.6450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.8901 -1.1094 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.6837 -1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2805 -0.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0753 0.0532 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.6554 0.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2652 0.2770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.8275 1.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0100 0.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0100 0.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7146 -0.3147 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.1672 -0.3026 0.0000 C 0 0 0 0 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<Fsp3Carbons> +0.58 + +> <Sp3Carbons> +11 + +> <MolecularComplexity> +62 + +$$$$ +Cefminox + NPC 12051113412D + + 33 35 0 0 1 0 999 V2000 + -1.4289 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7145 -1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -2.2539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.4125 -1.5395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8250 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4125 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2375 -0.1105 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6500 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4750 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.8875 -0.1105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8875 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7125 -1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4750 -2.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7145 -2.6664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.5395 -2.6664 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9520 -3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5395 -4.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9520 -4.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7770 -4.8099 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1895 -5.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0100 -5.6106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1815 -6.4175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4670 -6.8300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8539 -6.2780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0469 -6.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7145 -4.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3020 -3.3809 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 + -0.4125 -2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2094 -3.1819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3020 -4.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5230 -4.8099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7145 -5.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 6 0 0 0 + 3 4 1 1 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 1 0 0 0 + 10 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 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0 0 0 0 0 0 + -1.8923 -2.8795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.1802 -2.4710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1802 -1.6460 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.8923 -1.2293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.3127 -2.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4876 -1.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4708 -1.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4750 -0.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2417 -1.6419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1542 -2.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8668 -2.4669 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.5793 -2.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1500 -3.7086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8626 -1.6419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5751 -1.2251 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.2877 -1.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0003 -1.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7128 -1.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7090 -2.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4208 -2.8704 0.0000 C 0 0 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-3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7145 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7145 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8579 -0.8250 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2704 -1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4454 -0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 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8.7850 -5.1963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1205 -5.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2699 -4.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8220 -4.1848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7344 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0200 -3.3644 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 + 0.3055 -2.9519 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 + 1.0200 -4.1894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 12 17 2 0 0 0 0 + 9 17 1 0 0 0 0 + 3 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 21 2 0 0 0 0 +M CHG 2 19 1 20 -1 +M END +> <Name> +Nizatidine + +> <MolecularFormula> +C12H21N5O2S2 + +> <MolecularWeight> +331.46 + +> <ExactMass> +331.1137 + +> <HeavyAtoms> +21 + +> <Rings> +1 + +> <AromaticRings> +1 + +> <MolecularVolume> +291.94 + +> <RotatableBonds> +10 + +> <HydrogenBondDonors> +2 + +> <HydrogenBondAcceptors> +7 + +> <SLogP> +1.89 + +> <SMR> +88.79 + +> <TPSA> +83.33 + +> <Fsp3Carbons> +0.58 + +> <Sp3Carbons> +7 + +> <MolecularComplexity> +69 + +$$$$ +Furostilbestrol + NPC 12051113412D + + 34 37 0 0 0 0 999 V2000 + 7.5876 -4.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0698 -5.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8221 -4.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8353 -5.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0012 -4.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6561 -5.5653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3043 -4.9729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3531 -4.9788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8906 -5.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7668 -4.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5859 -5.0992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0715 -4.8524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2057 -6.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4517 -3.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1606 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0.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7033 1.9578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0592 1.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6529 0.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5248 -0.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0802 -0.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8673 1.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5079 1.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3681 0.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3650 -1.0355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6560 1.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0818 0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3697 1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2330 -1.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7939 -1.0383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2631 -0.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9768 -0.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4452 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6899 1.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8389 -1.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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<Sp3Carbons> +6 + +> <MolecularComplexity> +55 + +$$$$ +Monensin + NPC 12051113412D + + 52 56 0 0 0 0 999 V2000 + -0.5201 0.3708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.2344 -0.0009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9067 -0.2293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1706 1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9209 1.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9220 0.3892 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.6754 -0.2293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.5982 1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6754 1.0919 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.0111 0.4034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.2167 1.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2879 -0.7902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.0762 0.4291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.0788 2.0182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7543 0.0283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3350 1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1138 -0.8705 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.9280 -1.3065 0.0000 C 0 0 0 0 0 0 0 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+7.71 + +> <SMR> +178.42 + +> <TPSA> +163.72 + +> <Fsp3Carbons> +0.97 + +> <Sp3Carbons> +35 + +> <MolecularComplexity> +53 + +$$$$ +Cephaloglycin + NPC 12051113412D + + 30 32 0 0 0 0 999 V2000 + 0.8812 -0.4107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8812 0.3546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.5552 -0.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1052 -0.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1052 0.3546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.5552 0.7478 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2223 -0.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5588 -1.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4424 -0.9444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8741 0.2598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2223 0.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8963 -0.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2328 -2.0187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0006 -2.0397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6606 0.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5775 -0.4002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4997 0.3616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.6606 1.7483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2586 -0.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3001 0.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5382 -0.5864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9395 -0.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2586 -1.5728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2650 1.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1321 0.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0584 2.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9291 0.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8939 1.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8812 1.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0211 1.1129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 1 0 0 0 0 + 1 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 6 1 0 0 0 0 + 3 7 2 0 0 0 0 + 3 8 1 0 0 0 0 + 4 9 2 0 0 0 0 + 5 10 1 1 0 0 0 + 6 11 1 0 0 0 0 + 7 12 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 14 2 0 0 0 0 + 10 15 1 0 0 0 0 + 12 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 18 2 0 0 0 0 + 16 19 1 0 0 0 0 + 17 20 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0 999 V2000 + -2.5578 1.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8434 1.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1289 1.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4144 1.4774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4144 0.6524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.1289 0.2399 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8434 0.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4106 0.6524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.9939 0.0690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7804 -0.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0165 -0.9414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3638 -1.3112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.1607 -1.0977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1503 -2.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3534 -2.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1398 -3.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7232 -3.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5201 -3.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7336 -2.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4106 1.4774 0.0000 C 0 0 0 0 0 0 0 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<TPSA> +112.73 + +> <Fsp3Carbons> +0.31 + +> <Sp3Carbons> +5 + +> <MolecularComplexity> +60 + +$$$$ +Cefoperazone + NPC 12051113412D + + 46 50 0 0 0 0 999 V2000 + 1.8888 -1.1808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8888 -0.3558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.6033 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0638 -1.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0638 -0.3558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.6033 0.0567 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3177 -1.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6033 -2.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4804 -1.7641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4804 0.2276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3177 -0.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0322 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3177 -2.8308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8888 -2.8308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2669 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7467 -1.1808 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7236 1.1411 0.0000 C 0 0 1 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 + -0.4425 -0.2198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.2712 -1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9848 0.5994 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.7784 -0.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1504 -0.6337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.4425 0.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4425 -1.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7784 0.8564 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.2712 1.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9906 1.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2579 0.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1504 -1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8726 -0.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1504 0.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4387 1.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4920 1.2703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8726 -1.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5948 -0.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9268 2.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5948 -1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5843 3.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3027 -1.8754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9906 -0.9078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4339 -0.8392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2712 0.1913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 1 0 0 0 0 + 1 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 6 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 8 1 0 0 0 0 + 4 9 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 12 1 1 0 0 0 + 6 13 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 15 1 0 0 0 0 + 7 16 1 1 0 0 0 + 10 17 1 6 0 0 0 + 10 18 1 1 0 0 0 + 14 19 2 0 0 0 0 + 15 20 1 0 0 0 0 + 17 21 1 0 0 0 0 + 19 22 1 0 0 0 0 + 21 23 1 0 0 0 0 + 22 24 2 0 0 0 0 + 8 11 1 0 0 0 0 + 9 14 1 0 0 0 0 + 10 13 1 0 0 0 0 + 20 22 1 0 0 0 0 + 2 25 1 6 0 0 0 + 3 26 1 6 0 0 0 + 1 27 1 1 0 0 0 +M END +> <Name> +Topterone + +> <MolecularFormula> +C22H34O2 + +> <MolecularWeight> +330.50 + +> <ExactMass> +330.2559 + +> <HeavyAtoms> +24 + +> <Rings> +4 + +> <AromaticRings> +0 + +> <MolecularVolume> +352.02 + +> <RotatableBonds> +2 + +> <HydrogenBondDonors> +1 + +> <HydrogenBondAcceptors> +2 + +> <SLogP> +5.34 + +> <SMR> +97.08 + +> <TPSA> +37.30 + +> <Fsp3Carbons> +0.86 + +> <Sp3Carbons> +19 + +> <MolecularComplexity> +42 + +$$$$ +Estriol succinate + NPC 12051113412D + + 35 38 0 0 1 0 999 V2000 + -0.7234 1.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6646 0.4293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.3791 0.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0936 0.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0936 -0.3957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.3791 -0.8082 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.3791 -1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0936 -2.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8080 -1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5225 -2.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2370 -1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9514 -2.0457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2370 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5225 -0.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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<HydrogenBondAcceptors> +9 + +> <SLogP> +3.98 + +> <SMR> +122.63 + +> <TPSA> +147.43 + +> <Fsp3Carbons> +0.62 + +> <Sp3Carbons> +16 + +> <MolecularComplexity> +45 + +$$$$ +Disopyramide + NPC 12051113412D + + 25 26 0 0 0 0 999 V2000 + 1.2071 -1.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4926 -2.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4926 -2.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2218 -1.6665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2218 -0.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4926 -0.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4926 0.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3176 0.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7301 1.1105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7301 -0.3185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4926 1.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2071 1.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2071 2.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4926 2.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2218 2.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2218 1.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3324 0.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7449 1.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5699 1.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9824 0.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5699 -0.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7449 -0.3185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9363 -2.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6508 -1.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9363 -2.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 2 0 0 0 0 + 7 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 11 16 2 0 0 0 0 + 7 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 17 22 2 0 0 0 0 + 4 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 25 1 0 0 0 0 +M END +> <Name> +Disopyramide + +> <MolecularFormula> +C21H29N3O + +> 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8794 -4.7323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6755 -2.5825 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2103 -0.1685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5171 -1.5564 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4 7 1 0 0 0 0 + 3 4 2 0 0 0 0 + 15 16 2 0 0 0 0 + 7 8 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 7 9 1 6 0 0 0 + 18 19 1 0 0 0 0 + 4 5 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 15 1 0 0 0 0 + 13 15 1 0 0 0 0 + 8 10 1 0 0 0 0 + 2 3 1 0 0 0 0 + 21 22 2 0 0 0 0 + 11 10 1 6 0 0 0 + 22 23 1 0 0 0 0 + 11 12 1 0 0 0 0 + 23 24 2 0 0 0 0 + 5 6 2 0 0 0 0 + 24 25 1 0 0 0 0 + 6 1 1 0 0 0 0 + 25 26 2 0 0 0 0 + 26 21 1 0 0 0 0 + 14 21 1 1 0 0 0 + 1 2 2 0 0 0 0 + 12 27 2 0 0 0 0 + 12 13 1 0 0 0 0 + 1 28 1 0 0 0 0 + 13 14 1 0 0 0 0 + 24 29 1 0 0 0 0 + 14 11 1 0 0 0 0 + 18 30 1 0 0 0 0 +M END +> <Name> +Ezetimibe + +> <MolecularFormula> +C24H21F2NO3 + +> <MolecularWeight> +409.43 + +> <ExactMass> +409.1489 + +> <HeavyAtoms> +30 + +> <Rings> +4 + +> <AromaticRings> +3 + +> 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+M END +> <Name> +Thiamphenicol + +> <MolecularFormula> +C14H18Cl2N2O6S + +> <MolecularWeight> +413.27 + +> <ExactMass> +412.0263 + +> <HeavyAtoms> +25 + +> <Rings> +1 + +> <AromaticRings> +1 + +> <MolecularVolume> +337.97 + +> <RotatableBonds> +9 + +> <HydrogenBondDonors> +3 + +> <HydrogenBondAcceptors> +8 + +> <SLogP> +2.14 + +> <SMR> +94.00 + +> <TPSA> +135.79 + +> <Fsp3Carbons> +0.43 + +> <Sp3Carbons> +6 + +> <MolecularComplexity> +69 + +$$$$ +Methylergometrine + NPC 12051113412D + + 25 28 0 0 1 0 999 V2000 + 3.5795 -1.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9244 -1.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8616 -0.4364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.6357 -0.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3632 -0.5409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1217 -0.0731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3876 -0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3897 -1.2725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7514 0.0766 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.7871 0.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0911 1.3434 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 + 0.1010 2.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6441 0.9614 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.3503 1.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0844 1.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8837 1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3479 0.5546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8373 -0.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9270 -0.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2602 -1.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5033 -1.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4132 -0.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6781 0.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0199 -0.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0844 0.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 3 6 1 6 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 7 1 6 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 11 1 1 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 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0 0 0 0 + -0.7081 0.2012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2902 -1.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3328 -2.3952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.4395 1.4433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1553 0.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7081 1.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4201 0.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3195 -1.6135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.9403 -2.3952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.5533 -3.0608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0161 2.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4201 1.4395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7120 2.6699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1321 0.2012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9309 -1.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2189 -3.0608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8092 1.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8054 -1.4665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3897 2.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 1 1 1 0 0 0 + 1 4 1 0 0 0 0 + 2 5 2 0 0 0 0 + 2 6 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 8 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 10 2 0 0 0 0 + 5 11 1 0 0 0 0 + 6 12 2 0 0 0 0 + 7 13 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 15 1 6 0 0 0 + 9 16 1 0 0 0 0 + 11 17 1 0 0 0 0 + 11 18 2 0 0 0 0 + 12 19 1 0 0 0 0 + 13 20 1 1 0 0 0 + 14 21 1 6 0 0 0 + 16 22 1 0 0 0 0 + 20 23 1 0 0 0 0 + 22 24 2 0 0 0 0 + 5 9 1 0 0 0 0 + 12 17 1 0 0 0 0 + 13 14 1 0 0 0 0 +M END +> <Name> +Loxoribine + +> <MolecularFormula> +C13H17N5O6 + +> <MolecularWeight> +339.30 + +> <ExactMass> +339.1179 + +> <HeavyAtoms> +24 + +> <Rings> +3 + +> <AromaticRings> +2 + +> <MolecularVolume> +269.12 + +> <RotatableBonds> +4 + +> <HydrogenBondDonors> +5 + +> <HydrogenBondAcceptors> +11 + +> <SLogP> +0.05 + +> <SMR> +84.41 + +> <TPSA> +170.69 + +> <Fsp3Carbons> +0.46 + +> <Sp3Carbons> +6 + +> <MolecularComplexity> +76 + +$$$$ +Drostanolone + NPC 12051113412D + + 22 25 0 0 1 0 999 V2000 + -2.9016 -0.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1871 0.3284 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.4727 -0.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7582 0.3284 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.7582 -0.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7582 1.1534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.0437 1.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6708 1.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6708 0.3284 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.3852 -0.0841 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.1698 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6548 -0.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1698 -1.1640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.4248 -1.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3852 -0.9091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.3265 -1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6708 -1.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0437 -0.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0437 -0.0841 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.4727 1.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1871 1.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9016 1.5659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 1 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 6 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 6 0 0 0 + 13 15 1 0 0 0 0 + 10 15 1 0 0 0 0 + 15 16 1 6 0 0 0 + 15 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 1 6 0 0 0 + 4 19 1 0 0 0 0 + 9 19 1 0 0 0 0 + 6 20 1 6 0 0 0 + 20 21 1 0 0 0 0 + 2 21 1 0 0 0 0 + 21 22 2 0 0 0 0 +M END +> <Name> +Drostanolone + +> <MolecularFormula> +C20H32O2 + +> <MolecularWeight> +304.47 + +> <ExactMass> +304.2402 + +> <HeavyAtoms> +22 + +> <Rings> +4 + +> <AromaticRings> +0 + +> <MolecularVolume> +320.06 + +> <RotatableBonds> +0 + +> <HydrogenBondDonors> +1 + +> <HydrogenBondAcceptors> +2 + +> <SLogP> +4.49 + +> <SMR> +87.80 + +> <TPSA> +37.30 + +> <Fsp3Carbons> +0.95 + +> <Sp3Carbons> +19 + +> <MolecularComplexity> +37 + +$$$$ +Cefuzonam + NPC 12051113412D + + 33 36 0 0 0 0 999 V2000 + 6.2416 -4.1875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5683 -4.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8250 -5.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6541 -5.4625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9109 -4.6742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1833 -3.4416 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.1833 -4.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3650 -0.9374 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6207 -1.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9477 -2.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2788 -1.7223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5375 -0.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1292 -0.2166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9542 -3.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6708 -3.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2417 -3.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6750 -4.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9625 -4.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2458 -4.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4708 -3.0291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4667 -4.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 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2.0048 0.7647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8143 -1.7064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2667 0.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7330 -0.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7704 -0.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1252 -2.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0085 0.3243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1808 1.4847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 12 2 0 0 0 0 + 11 13 1 0 0 0 0 + 11 14 2 0 0 0 0 + 13 15 1 0 0 0 0 + 13 16 2 0 0 0 0 + 14 17 1 0 0 0 0 + 15 18 1 0 0 0 0 + 15 19 2 0 0 0 0 + 18 20 2 0 0 0 0 + 18 21 1 0 0 0 0 + 19 22 1 0 0 0 0 + 19 23 1 0 0 0 0 + 20 24 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 16 17 1 0 0 0 0 + 22 24 2 0 0 0 0 + 2 25 1 1 0 0 0 + 3 26 1 6 0 0 0 + 5 27 1 1 0 0 0 + 1 2 1 0 0 0 0 + 1 3 1 0 0 0 0 + 1 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 6 1 0 0 0 0 + 3 7 1 0 0 0 0 + 4 8 2 0 0 0 0 + 5 9 1 6 0 0 0 + 14 31 1 0 0 0 0 + 7 30 1 0 0 0 0 + 3 28 1 1 0 0 0 + 7 29 1 0 0 0 0 + 28 32 1 0 0 0 0 + 28 33 2 0 0 0 0 +M STY 4 1 SUP 2 SUP 3 SUP 4 SUP +M SAL 1 1 29 +M SBL 1 1 34 +M SMT 1 Me +M SAL 2 3 28 32 33 +M SBL 2 1 33 +M SMT 2 COOH +M SAL 3 1 30 +M SBL 3 1 32 +M SMT 3 Me +M SAL 4 1 31 +M SBL 4 1 31 +M SMT 4 Me +M END +> <Name> +Dicloxacillin + +> <MolecularFormula> +C19H17Cl2N3O5S + +> <MolecularWeight> +470.33 + +> <ExactMass> +469.0266 + +> <HeavyAtoms> +30 + +> <Rings> +4 + +> <AromaticRings> +2 + +> <MolecularVolume> +370.78 + +> <RotatableBonds> +4 + +> <HydrogenBondDonors> +2 + +> <HydrogenBondAcceptors> +8 + +> <SLogP> +4.35 + +> <SMR> +113.73 + +> <TPSA> +112.74 + +> <Fsp3Carbons> +0.37 + +> <Sp3Carbons> +7 + +> <MolecularComplexity> +78 + +$$$$ +Bekanamycin + NPC 12051113412D + + 33 35 0 0 0 0 999 V2000 + 0.9063 -0.3869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.0815 -0.3869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.6394 0.4378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3205 -1.0861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.3360 -1.0861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.4481 0.5330 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0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7304 2.8819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7454 2.3557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8559 -1.0794 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.0156 0.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8357 -2.4881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6434 -1.0896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6489 1.2457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 1 1 0 0 0 + 1 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 6 1 6 0 0 0 + 7 3 1 6 0 0 0 + 4 8 1 0 0 0 0 + 4 9 1 6 0 0 0 + 5 10 1 1 0 0 0 + 5 11 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 13 1 0 0 0 0 + 14 10 1 6 0 0 0 + 11 15 1 6 0 0 0 + 12 16 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 18 1 6 0 0 0 + 14 19 1 0 0 0 0 + 14 20 1 0 0 0 0 + 16 21 1 0 0 0 0 + 16 22 1 1 0 0 0 + 17 23 1 1 0 0 0 + 19 24 1 0 0 0 0 + 20 25 1 0 0 0 0 + 20 26 1 6 0 0 0 + 21 27 1 6 0 0 0 + 22 28 1 0 0 0 0 + 24 29 1 0 0 0 0 + 24 30 1 1 0 0 0 + 25 31 1 1 0 0 0 + 29 32 1 6 0 0 0 + 30 33 1 0 0 0 0 + 8 11 1 0 0 0 0 + 17 21 1 0 0 0 0 + 25 29 1 0 0 0 0 +M END 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0 + 1.4212 0.9010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.2025 -0.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0174 -1.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4451 -1.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1633 -0.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2025 1.1535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.4212 1.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6834 0.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1633 -1.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9490 -0.0957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0230 1.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5420 1.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9490 -1.4342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4256 -0.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0265 -0.8373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6514 0.4483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4427 -0.7508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7399 -2.0023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 1 0 0 0 0 + 1 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 6 1 0 0 0 0 + 3 7 1 0 0 0 0 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0 0 0 + -0.7145 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4289 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7145 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4289 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8579 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8579 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1434 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.1434 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4289 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7145 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7145 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4289 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4289 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 8 7 1 6 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 1 0 0 0 + 11 12 1 0 0 0 0 + 10 13 1 0 0 0 0 + 13 14 1 6 0 0 0 + 13 15 1 0 0 0 0 + 15 16 1 1 0 0 0 + 15 17 1 0 0 0 0 + 8 17 1 0 0 0 0 + 17 18 1 6 0 0 0 + 6 19 1 0 0 0 0 + 19 20 1 6 0 0 0 + 19 21 1 0 0 0 0 + 2 21 1 0 0 0 0 + 21 22 1 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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7145 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.7145 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.3465 2.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0608 1.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0825 2.3717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.1997 3.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0121 3.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2943 4.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1068 4.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7640 4.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1895 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1895 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6645 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0770 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9020 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3145 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1395 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5520 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3770 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7895 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7895 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 6 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 7 9 1 1 0 0 0 + 7 10 1 0 0 0 0 + 3 10 1 0 0 0 0 + 11 10 1 1 0 0 0 + 11 12 1 6 0 0 0 + 11 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 11 14 1 0 0 0 0 + 14 15 1 6 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 19 1 0 0 0 0 + 4 20 1 6 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 2 0 0 0 0 + 28 29 1 0 0 0 0 + 29 30 2 0 0 0 0 + 30 31 1 0 0 0 0 + 31 32 1 0 0 0 0 + 31 33 2 0 0 0 0 +M END +> <Name> 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0 + 2.1607 -0.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1540 0.8092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4395 -0.4144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7115 -0.0256 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.7477 0.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0525 1.2409 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 + 0.0648 2.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6819 0.8601 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.3872 1.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1207 0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9194 1.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3830 0.4541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8726 -0.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9616 -1.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2949 -1.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5388 -1.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4498 -0.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7164 0.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0199 -0.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1207 0.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 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-3.1474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7424 -3.3339 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.6288 -3.2093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7589 -2.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1798 -4.0366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.0505 -4.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8263 -4.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5702 -2.2584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4884 -3.2094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.4723 -4.5987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4080 -3.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5869 -3.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4189 -2.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8691 1.4329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9310 2.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6773 2.5489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1203 2.5881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3177 -1.5726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5301 -0.8892 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.0320 -1.9665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 + 0.9658 -1.2161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9836 -3.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7333 -3.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2194 -3.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7158 -4.5839 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7698 -1.0275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 1 0 0 0 + 1 3 1 0 0 0 0 + 1 4 1 0 0 0 0 + 1 5 1 6 0 0 0 + 2 6 2 0 0 0 0 + 2 7 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 9 1 1 0 0 0 + 4 10 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 12 2 0 0 0 0 + 6 13 1 0 0 0 0 + 7 14 2 0 0 0 0 + 8 15 1 0 0 0 0 + 13 16 2 0 0 0 0 + 15 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 19 1 0 0 0 0 + 18 20 1 0 0 0 0 + 19 21 1 0 0 0 0 + 20 22 1 0 0 0 0 + 22 23 1 6 0 0 0 + 22 24 1 1 0 0 0 + 23 25 2 0 0 0 0 + 23 26 1 0 0 0 0 + 24 27 3 0 0 0 0 + 25 28 1 0 0 0 0 + 26 29 2 0 0 0 0 + 28 30 2 0 0 0 0 + 30 31 1 0 0 0 0 + 10 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 21 22 1 0 0 0 0 + 29 30 1 0 0 0 0 + 17 32 1 6 0 0 0 +M END +> <Name> +Levocabastine + +> <MolecularFormula> +C26H29FN2O2 + 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