Mercurial > repos > deepakjadmin > r_caret_test
view mayachemtool/mayachemtools/data/Sample3.sdf @ 0:68300206e90d draft default tip
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| author | deepakjadmin |
|---|---|
| date | Thu, 05 Nov 2015 02:41:30 -0500 |
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Naloxone NPC 12051113412D 26 30 0 0 1 0 999 V2000 0.1000 -0.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5125 -0.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 -0.1918 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3376 0.5227 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5125 0.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 -0.9063 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9250 -2.1758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 -1.6207 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1000 -1.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9876 -0.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5751 -0.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5750 -1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 -0.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1375 -0.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 -1.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1876 1.2371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9948 0.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7737 1.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5695 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1557 2.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1240 1.3196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 -0.1918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 -2.4457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1375 -2.3352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 -2.3352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 2 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 11 3 1 0 0 0 0 3 6 1 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 10 12 1 0 0 0 0 8 6 1 0 0 0 0 2 9 1 0 0 0 0 15 9 2 0 0 0 0 2 1 2 0 0 0 0 1 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 1 0 0 0 18 17 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 4 22 1 6 0 0 0 3 23 1 1 0 0 0 8 24 1 1 0 0 0 15 25 1 0 0 0 0 12 26 2 0 0 0 0 M END > <Name> Naloxone > <MolecularFormula> C19H21NO4 > <MolecularWeight> 327.37 > <ExactMass> 327.1471 > <HeavyAtoms> 24 > <Rings> 5 > <AromaticRings> 1 > <MolecularVolume> 297.52 > <RotatableBonds> 2 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 5 > <SLogP> 2.73 > <SMR> 89.79 > <TPSA> 72.07 > <Fsp3Carbons> 0.53 > <Sp3Carbons> 10 > <MolecularComplexity> 59 $$$$ Deprodone propionate NPC 12051113412D 29 32 0 0 1 0 999 V2000 1.8216 -5.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5045 -4.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4450 -3.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 -3.4155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1278 -3.3123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0683 -2.4895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8390 -1.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5218 -1.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1731 -1.7404 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9853 -1.5952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2655 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0777 -0.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6095 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4216 -1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9534 -1.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7655 -1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6731 -2.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8610 -2.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -2.0807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0489 -2.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5171 -2.2259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2368 -3.0018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7686 -3.6325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4247 -3.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8928 -2.5163 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5330 -3.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2561 -2.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7243 -2.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5733 -3.0977 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 2 0 0 0 0 3 5 1 0 0 0 0 6 5 1 6 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 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 13 19 1 0 0 0 0 19 20 1 1 0 0 0 19 21 1 0 0 0 0 10 21 1 0 0 0 0 21 22 1 1 0 0 0 22 23 1 1 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 6 25 1 0 0 0 0 9 25 1 0 0 0 0 25 26 1 1 0 0 0 6 27 1 1 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 M END > <Name> Deprodone propionate > <MolecularFormula> C24H32O5 > <MolecularWeight> 400.51 > <ExactMass> 400.2250 > <HeavyAtoms> 29 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 405.07 > <RotatableBonds> 4 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 5 > <SLogP> 4.12 > <SMR> 108.82 > <TPSA> 80.67 > <Fsp3Carbons> 0.71 > <Sp3Carbons> 17 > <MolecularComplexity> 43 $$$$ Idarubicin NPC 12051113412D 36 40 0 0 1 0 999 V2000 -2.1382 -3.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1382 -2.7077 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4237 -2.2952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4237 -1.4702 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1382 -1.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8526 -1.4702 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5671 -1.0577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8526 -2.2952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5671 -2.7077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7092 -1.0577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7092 -0.2327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4237 0.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4237 1.0048 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2281 1.1877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7092 1.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0053 1.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0053 0.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7197 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7197 -1.0577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4342 0.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1487 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1487 -1.0577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8631 0.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5776 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2921 0.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2921 1.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5776 1.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8631 1.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1487 1.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1487 2.2423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4342 1.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7197 1.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7197 2.2423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9843 1.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7405 2.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7888 1.4270 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 0 0 0 0 5 6 1 0 0 0 0 6 7 1 1 0 0 0 6 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 1 0 0 0 4 10 1 6 0 0 0 11 10 1 1 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 23 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 20 31 2 0 0 0 0 31 32 1 0 0 0 0 16 32 1 0 0 0 0 32 33 2 0 0 0 0 13 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 M END > <Name> Idarubicin > <MolecularFormula> C26H27NO9 > <MolecularWeight> 497.49 > <ExactMass> 497.1686 > <HeavyAtoms> 36 > <Rings> 5 > <AromaticRings> 1 > <MolecularVolume> 452.01 > <RotatableBonds> 3 > <HydrogenBondDonors> 5 > <HydrogenBondAcceptors> 10 > <SLogP> 2.85 > <SMR> 129.27 > <TPSA> 178.68 > <Fsp3Carbons> 0.42 > <Sp3Carbons> 11 > <MolecularComplexity> 59 $$$$ Cefaloridine NPC 12051113412D 30 33 0 0 0 0 999 V2000 0.2646 -0.4098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2719 0.3299 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9390 -0.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5112 -0.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5222 0.3698 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9608 0.7686 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6497 -0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9427 -1.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1312 -0.9644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5373 0.1052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6424 0.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4075 -0.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2139 -1.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6823 -1.9361 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.2333 0.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2558 -0.4604 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.0781 0.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2660 1.4973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2629 0.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9483 -0.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9519 0.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9954 0.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6516 -0.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8474 0.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0824 1.6169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5290 0.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0577 1.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2646 1.3052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6562 1.4249 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 1 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 2 0 0 0 0 8 14 1 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 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 4 5 1 0 0 0 0 7 11 1 0 0 0 0 23 26 1 0 0 0 0 27 28 2 0 0 0 0 2 29 1 6 0 0 0 5 30 1 6 0 0 0 M CHG 2 14 -1 16 1 M END > <Name> Cefaloridine > <MolecularFormula> C19H17N3O4S2 > <MolecularWeight> 415.49 > <ExactMass> 415.0660 > <HeavyAtoms> 28 > <Rings> 4 > <AromaticRings> 2 > <MolecularVolume> 347.44 > <RotatableBonds> 6 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 7 > <SLogP> 1.18 > <SMR> 106.05 > <TPSA> 93.42 > <Fsp3Carbons> 0.26 > <Sp3Carbons> 5 > <MolecularComplexity> 63 $$$$ Atovaquone NPC 12051113412D 26 29 0 0 0 0 999 V2000 -2.3867 0.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6722 0.6311 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1012 0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3867 -0.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6722 1.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 0.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8157 0.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1012 1.4561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1012 -1.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6722 -1.0189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 1.8686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2433 0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8157 -0.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5301 0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1012 -1.8439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2433 1.4561 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5301 -1.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2446 0.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4712 1.8686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2446 -0.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4712 2.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1856 1.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1856 3.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9001 1.8686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9001 2.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6146 3.1061 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 1 3 1 0 0 0 0 1 4 2 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 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 9 15 2 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 16 19 1 1 0 0 0 17 20 2 0 0 0 0 19 21 2 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 23 25 2 0 0 0 0 25 26 1 0 0 0 0 9 13 1 0 0 0 0 12 16 1 0 0 0 0 18 20 1 0 0 0 0 24 25 1 0 0 0 0 M END > <Name> Atovaquone > <MolecularFormula> C22H19ClO3 > <MolecularWeight> 366.84 > <ExactMass> 366.1023 > <HeavyAtoms> 26 > <Rings> 4 > <AromaticRings> 2 > <MolecularVolume> 335.74 > <RotatableBonds> 2 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 3 > <SLogP> 5.51 > <SMR> 100.91 > <TPSA> 54.37 > <Fsp3Carbons> 0.27 > <Sp3Carbons> 6 > <MolecularComplexity> 40 $$$$ Cinanserin NPC 12051113412D 24 25 0 0 0 0 999 V2000 1.1886 0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4741 0.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9031 0.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1852 -0.7524 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2336 0.0687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4706 1.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8997 1.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8962 -1.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9481 0.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1817 1.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -0.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6627 0.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9481 1.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3288 -1.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3772 0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0400 -0.7420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0918 0.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7545 -1.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0400 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0884 -0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8064 0.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8064 -1.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5209 0.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5209 -0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 7 10 1 0 0 0 0 23 24 2 0 0 0 0 M END > <Name> Cinanserin > <MolecularFormula> C20H24N2OS > <MolecularWeight> 340.48 > <ExactMass> 340.1609 > <HeavyAtoms> 24 > <Rings> 2 > <AromaticRings> 2 > <MolecularVolume> 336.22 > <RotatableBonds> 8 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 3 > <SLogP> 4.95 > <SMR> 105.42 > <TPSA> 32.34 > <Fsp3Carbons> 0.25 > <Sp3Carbons> 5 > <MolecularComplexity> 55 $$$$ Cepharanthine NPC 12051113412D 47 54 0 0 0 0 999 V2000 2.5482 -3.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5464 -1.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8338 -3.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8381 -2.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1278 -1.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4091 -2.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4049 -3.1017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1196 -3.5210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2614 -2.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2662 -3.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0533 -3.3549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5350 -2.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0454 -2.0185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1119 -2.6943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1119 -4.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5247 -4.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2741 -4.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8609 -5.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6498 -6.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1534 -6.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7369 -5.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8703 -6.8835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4623 -7.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8778 -8.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4704 -9.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3512 -9.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7638 -8.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 -7.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5865 -8.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2986 -7.8871 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0151 -8.2978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7252 -7.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7248 -7.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2920 -7.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0079 -6.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0062 -5.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2893 -5.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5727 -5.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5780 -6.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2945 -8.7117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0178 -9.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2820 -4.5848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9941 -4.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5824 -4.5266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7023 -8.3004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1109 -7.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3123 -3.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 9 2 2 0 0 0 0 23 24 2 0 0 0 0 2 4 1 0 0 0 0 24 25 1 0 0 0 0 10 11 1 0 0 0 0 25 26 2 0 0 0 0 11 12 1 0 0 0 0 26 27 1 0 0 0 0 12 13 1 0 0 0 0 27 28 2 0 0 0 0 28 23 1 0 0 0 0 13 9 1 0 0 0 0 27 29 1 0 0 0 0 3 4 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 8 14 1 1 0 0 0 3 8 1 0 0 0 0 8 15 1 0 0 0 0 30 34 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 35 1 0 0 0 0 4 5 1 0 0 0 0 15 16 1 0 0 0 0 34 35 2 0 0 0 0 5 6 1 0 0 0 0 35 36 1 0 0 0 0 16 17 2 0 0 0 0 36 37 2 0 0 0 0 6 7 1 0 0 0 0 37 38 1 0 0 0 0 17 18 1 0 0 0 0 38 39 2 0 0 0 0 39 34 1 0 0 0 0 7 8 1 0 0 0 0 30 40 1 1 0 0 0 18 19 2 0 0 0 0 31 41 1 0 0 0 0 9 10 1 0 0 0 0 37 42 1 0 0 0 0 19 20 1 0 0 0 0 42 43 1 0 0 0 0 3 1 1 0 0 0 0 38 44 1 0 0 0 0 1 44 1 0 0 0 0 20 21 2 0 0 0 0 24 45 1 0 0 0 0 21 16 1 0 0 0 0 45 46 1 0 0 0 0 1 10 2 0 0 0 0 7 47 1 0 0 0 0 M END > <Name> Cepharanthine > <MolecularFormula> C37H38N2O6 > <MolecularWeight> 606.71 > <ExactMass> 606.2730 > <HeavyAtoms> 45 > <Rings> 9 > <AromaticRings> 4 > <MolecularVolume> 545.44 > <RotatableBonds> 2 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 8 > <SLogP> 7.44 > <SMR> 171.68 > <TPSA> 70.14 > <Fsp3Carbons> 0.35 > <Sp3Carbons> 13 > <MolecularComplexity> 61 $$$$ Rescimetol NPC 12051113412D 46 51 0 0 0 0 999 V2000 0.3849 -2.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3837 -1.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0964 -0.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0946 -2.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8078 -2.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8126 -1.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5193 -2.4800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2485 -1.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2439 -2.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6907 -1.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9697 -0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3275 -2.4632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0397 -2.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6861 -2.0719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9624 -2.4799 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9538 -3.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4012 -2.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3910 -3.3225 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6662 -3.7282 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6551 -4.5542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3672 -4.9807 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0920 -4.5750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1048 -3.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9547 -1.6533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9369 -4.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7984 -4.9965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3957 -4.0154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3629 -5.8032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2307 -4.5334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9248 -5.7774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2070 -6.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5064 -4.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2230 -4.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4979 -3.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9312 -4.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6416 -4.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6379 -5.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3473 -6.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0597 -5.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0580 -4.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3479 -4.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7694 -4.5621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7720 -6.2112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4827 -4.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0731 -6.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6662 -2.9032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 8 11 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 9 15 1 0 0 0 0 15 24 1 1 0 0 0 14 10 1 0 0 0 0 20 25 1 1 0 0 0 10 11 1 0 0 0 0 22 26 1 1 0 0 0 18 27 1 6 0 0 0 1 12 1 0 0 0 0 21 28 1 6 0 0 0 2 3 1 0 0 0 0 25 29 2 0 0 0 0 12 13 1 0 0 0 0 25 30 1 0 0 0 0 14 15 1 0 0 0 0 30 31 1 0 0 0 0 3 6 2 0 0 0 0 26 32 1 0 0 0 0 9 7 1 0 0 0 0 32 33 1 0 0 0 0 7 5 1 0 0 0 0 32 34 2 0 0 0 0 6 8 1 0 0 0 0 33 35 2 0 0 0 0 14 17 1 0 0 0 0 35 36 1 0 0 0 0 15 16 1 0 0 0 0 36 37 2 0 0 0 0 16 19 1 0 0 0 0 37 38 1 0 0 0 0 18 17 1 0 0 0 0 38 39 2 0 0 0 0 18 19 1 0 0 0 0 39 40 1 0 0 0 0 8 9 2 0 0 0 0 40 41 2 0 0 0 0 41 36 1 0 0 0 0 1 2 2 0 0 0 0 40 42 1 0 0 0 0 5 4 2 0 0 0 0 39 43 1 0 0 0 0 4 1 1 0 0 0 0 42 44 1 0 0 0 0 28 45 1 0 0 0 0 19 46 1 6 0 0 0 M END > <Name> Rescimetol > <MolecularFormula> C33H38N2O8 > <MolecularWeight> 590.66 > <ExactMass> 590.2628 > <HeavyAtoms> 43 > <Rings> 6 > <AromaticRings> 2 > <MolecularVolume> 549.42 > <RotatableBonds> 9 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 10 > <SLogP> 5.52 > <SMR> 162.12 > <TPSA> 115.79 > <Fsp3Carbons> 0.45 > <Sp3Carbons> 15 > <MolecularComplexity> 68 $$$$ Scopolamine NPC 12051113412D 22 25 0 0 1 0 999 V2000 0.0773 0.5912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4999 -0.1173 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 1.0605 -0.5572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9893 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1275 -1.3591 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6113 -0.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6396 -0.9304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1197 -1.6427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8432 -2.0391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8248 -1.2143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5393 -2.0740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1261 -2.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3011 -2.7872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5379 -3.5029 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3629 -3.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7747 -4.2186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1247 -4.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 -4.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1233 -5.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2983 -5.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8865 -4.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2997 -4.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 6 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 6 0 0 0 10 9 1 6 0 0 0 3 10 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 6 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 6 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 M END > <Name> Scopolamine > <MolecularFormula> C17H21NO4 > <MolecularWeight> 303.35 > <ExactMass> 303.1471 > <HeavyAtoms> 22 > <Rings> 4 > <AromaticRings> 1 > <MolecularVolume> 277.92 > <RotatableBonds> 5 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 5 > <SLogP> 2.63 > <SMR> 82.43 > <TPSA> 62.30 > <Fsp3Carbons> 0.59 > <Sp3Carbons> 10 > <MolecularComplexity> 61 $$$$ Ampicillin NPC 12051113412D 26 28 0 0 0 0 999 V2000 5.6290 -5.4288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8521 -5.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1188 -5.4797 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8528 -6.5216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0975 -4.6165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4994 -5.8680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8548 -6.6281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8548 -5.9457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1458 -6.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1458 -5.9457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5193 -6.8496 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5193 -5.7419 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9269 -6.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1617 -7.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7560 -7.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1543 -8.0067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6845 -7.1915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4409 -6.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4054 -5.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0143 -7.3458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8548 -5.2457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8348 -4.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8137 -3.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0549 -2.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3156 -3.3468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3403 -4.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 13 11 1 0 0 0 0 11 14 1 6 0 0 0 15 9 2 0 0 0 0 16 14 2 0 0 0 0 17 14 1 0 0 0 0 18 13 1 0 0 0 0 19 13 1 0 0 0 0 11 20 1 1 0 0 0 8 21 1 6 0 0 0 13 12 1 0 0 0 0 8 10 1 0 0 0 0 8 7 1 0 0 0 0 9 7 1 0 0 0 0 10 9 1 0 0 0 0 11 7 1 0 0 0 0 12 8 1 0 0 0 0 10 1 1 1 0 0 0 4 2 2 0 0 0 0 5 22 2 0 0 0 0 3 5 1 6 0 0 0 22 23 1 0 0 0 0 3 6 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 2 1 1 0 0 0 0 25 26 2 0 0 0 0 26 5 1 0 0 0 0 M END > <Name> Ampicillin > <MolecularFormula> C16H19N3O4S > <MolecularWeight> 349.40 > <ExactMass> 349.1096 > <HeavyAtoms> 24 > <Rings> 3 > <AromaticRings> 1 > <MolecularVolume> 308.21 > <RotatableBonds> 4 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 7 > <SLogP> 1.46 > <SMR> 91.08 > <TPSA> 112.73 > <Fsp3Carbons> 0.44 > <Sp3Carbons> 7 > <MolecularComplexity> 59 $$$$ Adenosine triphosphate NPC 12051113412D 31 33 0 0 1 0 999 V2000 0.4239 -4.2648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4239 -3.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1384 -3.0273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1384 -2.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4239 -1.7898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2906 -2.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0752 -1.9474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5601 -2.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0752 -3.2823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2906 -3.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3301 -1.1628 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8452 -0.4953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3301 0.1721 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0752 0.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2682 1.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0133 1.9129 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.7979 2.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7713 1.6579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 2.6975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0486 2.8690 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.8771 3.6760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2202 2.0621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8556 3.0406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4076 2.4275 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.0207 2.9795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7945 1.8754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9597 1.8144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1147 -0.0828 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7822 0.4021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1147 -0.9078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7822 -1.3927 0.0000 O 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 2 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 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 11 12 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 1 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 13 28 1 0 0 0 0 28 29 1 6 0 0 0 28 30 1 0 0 0 0 11 30 1 0 0 0 0 30 31 1 1 0 0 0 M END > <Name> Adenosine triphosphate > <MolecularFormula> C10H16N5O13P3 > <MolecularWeight> 507.18 > <ExactMass> 506.9957 > <HeavyAtoms> 31 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 340.88 > <RotatableBonds> 8 > <HydrogenBondDonors> 7 > <HydrogenBondAcceptors> 18 > <SLogP> 0.20 > <SMR> 96.95 > <TPSA> 281.20 > <Fsp3Carbons> 0.50 > <Sp3Carbons> 5 > <MolecularComplexity> 76 $$$$ Levopropoxyphene NPC 12051113412D 25 26 0 0 0 0 999 V2000 0.0413 0.0413 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0447 -0.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6706 0.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3026 0.9630 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7566 0.4540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7566 -1.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6673 -1.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3791 0.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0558 1.3756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3714 1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4651 0.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 -2.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6673 -2.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0978 0.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3756 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0180 2.1150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1770 0.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4754 -0.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0516 -2.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8098 0.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0910 -1.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8778 2.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2579 2.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8957 0.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8098 -0.8013 0.0000 C 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 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 1 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 2 0 0 0 0 8 15 1 0 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 14 20 1 0 0 0 0 15 21 2 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 20 25 2 0 0 0 0 13 19 2 0 0 0 0 21 25 1 0 0 0 0 M END > <Name> Levopropoxyphene > <MolecularFormula> C22H29NO2 > <MolecularWeight> 339.47 > <ExactMass> 339.2198 > <HeavyAtoms> 25 > <Rings> 2 > <AromaticRings> 2 > <MolecularVolume> 352.74 > <RotatableBonds> 9 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 3 > <SLogP> 4.56 > <SMR> 102.86 > <TPSA> 29.54 > <Fsp3Carbons> 0.41 > <Sp3Carbons> 9 > <MolecularComplexity> 49 $$$$ Droloxifene NPC 12051113412D 29 31 0 0 0 0 999 V2000 -0.9775 -0.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6847 -0.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2322 -0.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9775 -1.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6847 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4126 -0.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4715 -0.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2322 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2738 -1.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6950 -1.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9741 1.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3953 1.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1232 -0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1924 -0.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4715 1.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2738 -2.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6950 -2.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9741 1.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3987 1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1924 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0018 -2.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4437 -2.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6847 2.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9203 1.2132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6552 0.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3762 1.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0903 0.8181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7905 1.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0903 -0.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 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 2 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 5 12 1 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 9 16 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 18 23 2 0 0 0 0 20 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 15 20 2 0 0 0 0 17 21 2 0 0 0 0 19 23 1 0 0 0 0 M END > <Name> Droloxifene > <MolecularFormula> C26H29NO2 > <MolecularWeight> 387.51 > <ExactMass> 387.2198 > <HeavyAtoms> 29 > <Rings> 3 > <AromaticRings> 3 > <MolecularVolume> 390.76 > <RotatableBonds> 8 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 3 > <SLogP> 6.27 > <SMR> 122.23 > <TPSA> 32.70 > <Fsp3Carbons> 0.23 > <Sp3Carbons> 6 > <MolecularComplexity> 50 $$$$ Estradiol enanthate NPC 12051113412D 31 34 0 0 0 0 999 V2000 -0.0621 -0.1449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7732 -0.5626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0621 0.6800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7179 -0.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5016 -0.1449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7732 -1.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7179 0.9458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7732 1.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0241 1.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2046 0.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2092 -0.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5016 0.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5016 -1.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9770 1.7190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2092 -1.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9376 -0.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9376 -1.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6522 -0.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6522 -1.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3666 -1.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0655 -0.9665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7801 0.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5050 -0.9665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7855 1.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0476 2.6655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3319 1.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1404 1.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6868 0.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4954 0.9753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0418 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8503 0.5214 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 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 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 1 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 13 15 1 0 0 0 0 18 19 2 0 0 0 0 1 21 1 6 0 0 0 2 22 1 1 0 0 0 5 23 1 6 0 0 0 14 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > <Name> Estradiol enanthate > <MolecularFormula> C25H36O3 > <MolecularWeight> 384.55 > <ExactMass> 384.2664 > <HeavyAtoms> 28 > <Rings> 4 > <AromaticRings> 1 > <MolecularVolume> 396.53 > <RotatableBonds> 7 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 3 > <SLogP> 6.42 > <SMR> 111.87 > <TPSA> 46.53 > <Fsp3Carbons> 0.72 > <Sp3Carbons> 18 > <MolecularComplexity> 43 $$$$ Gemifloxacin NPC 12051113412D 28 31 0 0 0 0 999 V2000 -3.2822 -1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4617 -1.0876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1262 -1.8413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3057 -1.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7537 -1.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0862 -2.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8932 -2.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2288 -3.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0492 -3.4819 0.0000 N 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 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 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 2.8579 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 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 2 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 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 23 1 0 0 0 0 20 24 1 0 0 0 0 15 24 1 0 0 0 0 24 25 2 0 0 0 0 11 25 1 0 0 0 0 18 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 M END > <Name> Gemifloxacin > <MolecularFormula> C18H20FN5O4 > <MolecularWeight> 389.38 > <ExactMass> 389.1499 > <HeavyAtoms> 28 > <Rings> 4 > <AromaticRings> 2 > <MolecularVolume> 326.47 > <RotatableBonds> 5 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 9 > <SLogP> 2.72 > <SMR> 101.97 > <TPSA> 123.04 > <Fsp3Carbons> 0.44 > <Sp3Carbons> 8 > <MolecularComplexity> 88 $$$$ Pravastatin NPC 12051113412D 31 32 0 0 0 0 999 V2000 2.1486 -4.2326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8627 -3.8221 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4381 -3.8152 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1452 -5.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5768 -4.2395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9048 -2.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7240 -4.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4312 -2.9907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4381 -5.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -5.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5734 -5.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2944 -3.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6154 -2.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7240 -5.0605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7137 -2.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0099 -5.4711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 -2.9907 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7102 -1.7523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7111 -2.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 -3.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -2.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -3.4081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3318 -2.4490 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0449 -2.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7613 -2.4435 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4745 -2.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1908 -2.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9039 -2.0225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1940 -3.2633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7645 -3.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3349 -3.2743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 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 8 15 1 0 0 0 0 14 16 1 1 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 1 0 0 0 19 21 1 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 1 22 1 1 0 0 0 13 23 1 0 0 0 0 1 2 1 0 0 0 0 23 24 1 0 0 0 0 1 3 1 0 0 0 0 24 25 1 0 0 0 0 1 4 1 0 0 0 0 25 26 1 0 0 0 0 2 5 1 0 0 0 0 26 27 1 0 0 0 0 2 6 1 1 0 0 0 27 28 2 0 0 0 0 3 7 1 0 0 0 0 27 29 1 0 0 0 0 3 8 1 6 0 0 0 25 30 1 6 0 0 0 4 9 2 0 0 0 0 23 31 1 6 0 0 0 M END > <Name> Pravastatin > <MolecularFormula> C23H36O7 > <MolecularWeight> 424.53 > <ExactMass> 424.2461 > <HeavyAtoms> 30 > <Rings> 2 > <AromaticRings> 0 > <MolecularVolume> 432.71 > <RotatableBonds> 11 > <HydrogenBondDonors> 4 > <HydrogenBondAcceptors> 7 > <SLogP> 3.59 > <SMR> 113.49 > <TPSA> 124.29 > <Fsp3Carbons> 0.74 > <Sp3Carbons> 17 > <MolecularComplexity> 44 $$$$ Neomycin NPC 12051113412D 22 23 0 0 1 0 999 V2000 -0.6170 -2.0438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3315 -1.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3315 -0.8062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6170 -0.3937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6170 0.4313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0974 0.8438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 0.4313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8119 -0.3937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0974 -0.8062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5264 -0.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2408 -0.3938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9553 -0.8063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2408 0.4312 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9553 0.8437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5264 0.8437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5264 1.6687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3315 0.8438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3315 1.6688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0460 0.4313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7605 0.8438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0460 -0.3937 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7605 -0.8062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 1 0 0 0 7 6 1 1 0 0 0 7 8 1 0 0 0 0 8 9 1 6 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 6 0 0 0 5 17 1 0 0 0 0 17 18 1 1 0 0 0 17 19 1 0 0 0 0 19 20 1 6 0 0 0 19 21 1 0 0 0 0 3 21 1 0 0 0 0 21 22 1 1 0 0 0 M END > <Name> Neomycin > <MolecularFormula> C12H26N4O6 > <MolecularWeight> 322.36 > <ExactMass> 322.1852 > <HeavyAtoms> 22 > <Rings> 2 > <AromaticRings> 0 > <MolecularVolume> 288.18 > <RotatableBonds> 3 > <HydrogenBondDonors> 8 > <HydrogenBondAcceptors> 10 > <SLogP> -1.97 > <SMR> 80.77 > <TPSA> 205.53 > <Fsp3Carbons> 1.00 > <Sp3Carbons> 12 > <MolecularComplexity> 46 $$$$ Betamethasone acetate NPC 12051113412D 33 36 0 0 0 0 999 V2000 1.4438 -2.2360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1156 -2.6049 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7335 -2.6676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4402 -1.4318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4647 -2.7929 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8361 -2.1768 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1156 -3.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7335 -3.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0079 -2.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6048 -1.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0807 -0.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0921 -0.6278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8361 -1.3900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6332 -2.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4820 -3.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0444 -3.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6831 -2.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5949 -1.0907 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6377 -0.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0857 -1.7207 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6831 -3.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9256 -0.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5765 -0.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8933 -1.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4142 -3.9730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6950 0.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4940 0.4131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8863 0.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1086 -1.8008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1007 -3.1584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6846 0.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1894 1.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1894 0.2768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 6 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 1 0 0 0 4 11 1 0 0 0 0 4 12 1 1 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 9 17 2 0 0 0 0 13 18 1 0 0 0 0 13 19 1 1 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 6 0 0 0 20 24 1 6 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 26 28 1 0 0 0 0 8 15 1 0 0 0 0 11 13 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 2 29 1 1 0 0 0 6 30 1 6 0 0 0 1 2 1 0 0 0 0 31 32 1 0 0 0 0 1 3 1 0 0 0 0 31 33 2 0 0 0 0 28 31 1 0 0 0 0 M END > <Name> Betamethasone acetate > <MolecularFormula> C24H31FO6 > <MolecularWeight> 434.50 > <ExactMass> 434.2105 > <HeavyAtoms> 31 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 419.93 > <RotatableBonds> 4 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 6 > <SLogP> 3.61 > <SMR> 111.52 > <TPSA> 100.90 > <Fsp3Carbons> 0.71 > <Sp3Carbons> 17 > <MolecularComplexity> 51 $$$$ Dutasteride NPC 12051113412D 40 44 0 0 0 0 999 V2000 -0.8542 -1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8542 -2.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1421 -3.1042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1421 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5699 -1.8708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5664 -2.6958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2751 -3.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9919 -2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2821 -1.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9955 -1.8817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0125 -0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7258 -0.6491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7123 -1.4793 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1457 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1592 -0.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4471 -0.2410 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4594 0.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1799 0.9857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 1.0070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8882 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8725 -0.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5798 -0.6823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3014 -0.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3111 0.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6031 0.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6108 1.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6185 2.6179 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 1.8007 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4358 1.7852 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5670 -1.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5543 -2.3321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3919 -1.5200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7421 -1.4944 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5680 -3.1094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5205 -0.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5583 -3.5167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -2.3042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2399 -0.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 -1.0542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17 18 1 0 0 0 0 8 10 1 0 0 0 0 17 19 2 0 0 0 0 9 10 1 0 0 0 0 18 20 1 0 0 0 0 3 6 1 0 0 0 0 20 21 2 0 0 0 0 5 4 1 0 0 0 0 21 22 1 0 0 0 0 5 6 1 0 0 0 0 22 23 2 0 0 0 0 9 39 1 0 0 0 0 23 24 1 0 0 0 0 10 13 1 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 12 11 1 0 0 0 0 25 26 1 0 0 0 0 11 39 1 0 0 0 0 26 27 1 0 0 0 0 12 13 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 1 2 1 0 0 0 0 22 30 1 0 0 0 0 1 4 2 0 0 0 0 30 31 1 0 0 0 0 2 3 1 0 0 0 0 30 32 1 0 0 0 0 5 9 1 0 0 0 0 30 33 1 0 0 0 0 14 15 1 0 0 0 0 2 34 2 0 0 0 0 15 16 1 0 0 0 0 5 35 1 1 0 0 0 16 12 1 0 0 0 0 12 36 1 1 0 0 0 13 14 1 0 0 0 0 6 37 1 6 0 0 0 6 7 1 0 0 0 0 13 38 1 6 0 0 0 16 17 1 1 0 0 0 7 8 1 0 0 0 0 10 40 1 1 0 0 0 M END > <Name> Dutasteride > <MolecularFormula> C27H30F6N2O2 > <MolecularWeight> 528.53 > <ExactMass> 528.2211 > <HeavyAtoms> 37 > <Rings> 5 > <AromaticRings> 1 > <MolecularVolume> 463.12 > <RotatableBonds> 4 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 4 > <SLogP> 6.86 > <SMR> 124.53 > <TPSA> 58.20 > <Fsp3Carbons> 0.63 > <Sp3Carbons> 17 > <MolecularComplexity> 59 $$$$ Nabilone NPC 12051113412D 27 29 0 0 1 0 999 V2000 -4.6480 -4.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 -3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 -3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9980 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7605 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -0.6336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7770 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 -0.6336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -2.7770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3645 -3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1397 -3.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2212 -4.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -3.4914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -2.7770 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 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 6 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 21 20 1 1 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 14 26 1 0 0 0 0 26 27 2 0 0 0 0 10 27 1 0 0 0 0 M END > <Name> Nabilone > <MolecularFormula> C24H36O3 > <MolecularWeight> 372.54 > <ExactMass> 372.2664 > <HeavyAtoms> 27 > <Rings> 3 > <AromaticRings> 1 > <MolecularVolume> 391.59 > <RotatableBonds> 6 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 3 > <SLogP> 6.55 > <SMR> 110.20 > <TPSA> 48.60 > <Fsp3Carbons> 0.71 > <Sp3Carbons> 17 > <MolecularComplexity> 47 $$$$ Rosuvastatin NPC 12051113412D 33 34 0 0 1 0 999 V2000 0.7578 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4722 -1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1867 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4722 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1867 -0.3375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1867 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4722 0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7578 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0433 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0433 1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6712 2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3856 1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1001 2.1375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3856 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6712 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7578 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0433 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6712 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3856 -0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3856 -1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1001 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8146 -0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8146 -1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5291 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2435 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2435 -1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9580 -0.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9012 0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9012 1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6157 0.4875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0282 1.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2032 -0.2270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.0750 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 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 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 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 9 15 2 0 0 0 0 8 16 1 0 0 0 0 4 16 2 0 0 0 0 17 16 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 6 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 1 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 6 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 30 33 2 0 0 0 0 M END > <Name> Rosuvastatin > <MolecularFormula> C22H28FN3O6S > <MolecularWeight> 481.54 > <ExactMass> 481.1683 > <HeavyAtoms> 33 > <Rings> 2 > <AromaticRings> 2 > <MolecularVolume> 431.84 > <RotatableBonds> 9 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 9 > <SLogP> 4.06 > <SMR> 123.75 > <TPSA> 140.92 > <Fsp3Carbons> 0.41 > <Sp3Carbons> 9 > <MolecularComplexity> 84 $$$$ Natamycin NPC 12051113412D 48 51 0 0 0 0 999 V2000 -2.5732 0.9664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8638 0.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5732 1.7449 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2635 0.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2042 0.9664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8638 -0.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8867 2.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2635 2.1858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9768 1.0162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2635 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2042 1.7449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1964 -0.6903 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5370 2.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2196 2.8800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1964 -1.6528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6213 -0.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1572 1.7449 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1964 -3.1676 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1036 -0.7899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8513 2.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1534 0.9778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8983 -4.0381 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8983 -2.2242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8513 -0.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5302 1.7449 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2635 -4.0420 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9703 -3.1544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2635 -2.2242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6413 -0.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2089 2.1437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5186 2.6307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9422 -3.1676 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2635 -3.1705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2635 -1.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4313 -0.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8953 1.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9422 -4.1984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0641 -0.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6316 2.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 -0.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3295 1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5520 -0.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3295 0.9778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9776 2.1858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1771 -0.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1771 0.4449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1434 0.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4021 -3.3805 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 6 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 1 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 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 6 0 0 0 12 15 1 6 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 21 1 6 0 0 0 18 22 1 1 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 24 29 2 0 0 0 0 25 30 1 0 0 0 0 25 31 1 6 0 0 0 32 26 1 1 0 0 0 26 33 1 0 0 0 0 28 34 1 1 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 32 37 1 0 0 0 0 35 38 2 0 0 0 0 36 39 2 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 40 42 2 0 0 0 0 41 43 1 0 0 0 0 41 44 2 0 0 0 0 42 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 6 0 0 0 7 11 1 0 0 0 0 28 32 1 0 0 0 0 30 31 1 6 0 0 0 45 46 1 0 0 0 0 18 48 1 1 0 0 0 M END > <Name> Natamycin > <MolecularFormula> C33H47NO13 > <MolecularWeight> 665.73 > <ExactMass> 665.3047 > <HeavyAtoms> 47 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 636.81 > <RotatableBonds> 3 > <HydrogenBondDonors> 7 > <HydrogenBondAcceptors> 14 > <SLogP> 3.84 > <SMR> 171.82 > <TPSA> 237.20 > <Fsp3Carbons> 0.64 > <Sp3Carbons> 21 > <MolecularComplexity> 56 $$$$ Testosterone ketolaurate NPC 12051113412D 38 41 0 0 0 0 999 V2000 -2.5563 -1.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5563 -2.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8436 -3.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8436 -1.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1310 -1.7973 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1300 -2.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4184 -3.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2967 -2.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4205 -1.3812 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2953 -1.8001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3032 -0.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4197 -0.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0191 -0.5632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0089 -1.3928 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8072 -0.3219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2734 -3.0317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1384 -0.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2877 -0.9716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0134 0.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1255 0.4425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9451 0.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4387 -0.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2583 -0.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7519 -0.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5698 -0.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0635 -1.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8814 -1.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3750 -1.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1929 -1.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6866 -2.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5046 -2.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9982 -2.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2654 1.3070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5786 0.7507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4254 -2.2060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0009 -2.2185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7908 -1.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2842 -0.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 2 16 2 0 0 0 0 8 10 1 0 0 0 0 5 17 1 1 0 0 0 9 10 1 0 0 0 0 10 18 1 1 0 0 0 3 6 2 0 0 0 0 13 19 1 1 0 0 0 5 4 1 0 0 0 0 15 20 1 1 0 0 0 5 6 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 9 12 1 0 0 0 0 22 23 1 0 0 0 0 10 14 1 0 0 0 0 23 24 1 0 0 0 0 13 11 1 0 0 0 0 24 25 1 0 0 0 0 11 12 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 1 2 1 0 0 0 0 27 28 1 0 0 0 0 1 4 1 0 0 0 0 28 29 1 0 0 0 0 2 3 1 0 0 0 0 29 30 1 0 0 0 0 5 9 1 0 0 0 0 30 31 1 0 0 0 0 6 7 1 0 0 0 0 31 32 1 0 0 0 0 21 33 2 0 0 0 0 23 34 2 0 0 0 0 9 35 1 6 0 0 0 14 36 1 6 0 0 0 14 37 1 0 0 0 0 13 14 1 0 0 0 0 15 13 1 0 0 0 0 37 38 1 0 0 0 0 15 38 1 0 0 0 0 M END > <Name> Testosterone ketolaurate > <MolecularFormula> C31H48O4 > <MolecularWeight> 484.71 > <ExactMass> 484.3553 > <HeavyAtoms> 35 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 520.02 > <RotatableBonds> 12 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 4 > <SLogP> 7.82 > <SMR> 139.34 > <TPSA> 60.44 > <Fsp3Carbons> 0.84 > <Sp3Carbons> 26 > <MolecularComplexity> 39 $$$$ Epristeride NPC 12051113412D 32 35 0 0 0 0 999 V2000 -1.5809 -4.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5809 -5.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -6.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -4.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1553 -4.7718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1543 -5.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5576 -6.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2728 -5.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5555 -4.3556 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2675 -4.7722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2753 -3.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5563 -3.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9874 -3.5418 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9768 -4.3626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7752 -3.2930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2983 -6.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0157 -5.5935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3025 -6.8323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5506 -5.1806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9688 -5.1848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1627 -3.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2596 -3.9460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9813 -2.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0513 -2.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5157 -1.8798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8637 -2.3597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3953 -2.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1121 -3.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2076 -2.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9269 -3.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7580 -4.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2514 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 2 16 1 0 0 0 0 8 10 1 0 0 0 0 16 17 1 0 0 0 0 9 10 1 0 0 0 0 16 18 2 0 0 0 0 3 6 1 0 0 0 0 9 19 1 6 0 0 0 5 4 1 0 0 0 0 14 20 1 6 0 0 0 5 6 1 0 0 0 0 5 21 1 1 0 0 0 10 22 1 1 0 0 0 9 12 1 0 0 0 0 13 23 1 1 0 0 0 10 14 1 0 0 0 0 15 24 1 1 0 0 0 13 11 1 0 0 0 0 24 25 2 0 0 0 0 11 12 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 1 2 1 0 0 0 0 27 28 1 0 0 0 0 1 4 1 0 0 0 0 27 29 1 0 0 0 0 2 3 2 0 0 0 0 27 30 1 0 0 0 0 14 31 1 0 0 0 0 13 14 1 0 0 0 0 15 13 1 0 0 0 0 31 32 1 0 0 0 0 15 32 1 0 0 0 0 M END > <Name> Epristeride > <MolecularFormula> C25H37NO3 > <MolecularWeight> 399.57 > <ExactMass> 399.2773 > <HeavyAtoms> 29 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 418.43 > <RotatableBonds> 3 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 4 > <SLogP> 5.39 > <SMR> 114.70 > <TPSA> 66.40 > <Fsp3Carbons> 0.76 > <Sp3Carbons> 19 > <MolecularComplexity> 50 $$$$ Tretoquinol NPC 12051113412D 25 27 0 0 0 0 999 V2000 0.3292 -3.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0423 -3.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0423 -2.4245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 -2.0073 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3839 -3.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3814 -2.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0929 -2.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8076 -2.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8061 -3.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0940 -3.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5289 -2.0073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5247 -3.6598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3213 -1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0349 -0.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7527 -1.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4658 -0.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4616 0.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7384 0.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0283 0.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 1.3062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4455 1.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1716 0.4883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1674 1.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1757 -1.1685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8893 -0.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9 12 1 0 0 0 0 5 6 2 0 0 0 0 4 13 1 1 0 0 0 5 1 1 0 0 0 0 13 14 1 0 0 0 0 6 7 1 0 0 0 0 14 15 2 0 0 0 0 1 2 1 0 0 0 0 15 16 1 0 0 0 0 7 8 2 0 0 0 0 16 17 2 0 0 0 0 2 3 1 0 0 0 0 17 18 1 0 0 0 0 8 9 1 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 3 4 1 0 0 0 0 18 20 1 0 0 0 0 9 10 2 0 0 0 0 20 21 1 0 0 0 0 10 5 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 8 11 1 0 0 0 0 16 24 1 0 0 0 0 6 4 1 0 0 0 0 24 25 1 0 0 0 0 M END > <Name> Tretoquinol > <MolecularFormula> C19H23NO5 > <MolecularWeight> 345.39 > <ExactMass> 345.1576 > <HeavyAtoms> 25 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 317.49 > <RotatableBonds> 5 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 6 > <SLogP> 2.84 > <SMR> 94.51 > <TPSA> 80.18 > <Fsp3Carbons> 0.37 > <Sp3Carbons> 7 > <MolecularComplexity> 57 $$$$ Sucralose NPC 12051113412D 23 24 0 0 1 0 999 V2000 1.9504 0.5352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9387 -0.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2184 -0.6921 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5099 -0.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2104 -0.6718 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9189 -0.2493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9072 0.5757 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3827 -0.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0365 -0.8474 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1226 0.8306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1226 1.6556 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5448 2.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2985 1.8050 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9072 1.9105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1622 2.6952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3922 1.2431 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2172 1.2431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2220 -1.4968 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9423 -1.8991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4865 -1.9193 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4748 -2.7442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2068 -1.5170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9153 -1.9396 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 1 0 0 0 7 6 1 1 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 1 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 6 0 0 0 14 16 1 0 0 0 0 7 16 1 0 0 0 0 16 17 1 1 0 0 0 5 18 1 0 0 0 0 18 19 1 1 0 0 0 18 20 1 0 0 0 0 20 21 1 6 0 0 0 20 22 1 0 0 0 0 3 22 1 0 0 0 0 22 23 1 6 0 0 0 M END > <Name> Sucralose > <MolecularFormula> C12H19Cl3O8 > <MolecularWeight> 397.63 > <ExactMass> 396.0146 > <HeavyAtoms> 23 > <Rings> 2 > <AromaticRings> 0 > <MolecularVolume> 307.39 > <RotatableBonds> 5 > <HydrogenBondDonors> 5 > <HydrogenBondAcceptors> 8 > <SLogP> 1.78 > <SMR> 85.62 > <TPSA> 132.98 > <Fsp3Carbons> 1.00 > <Sp3Carbons> 12 > <MolecularComplexity> 37 $$$$ Flupenthixol NPC 12051113412D 30 33 0 0 0 0 999 V2000 -4.5012 3.0113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7867 2.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0722 3.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3578 2.5988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3578 1.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6433 1.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 1.7738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 1.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 0.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 0.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 -0.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 -1.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 -0.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6433 -1.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6433 -1.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 -2.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 -1.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 -2.3513 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 -1.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9291 -2.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6435 -1.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6435 -1.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9291 -0.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 -1.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3580 -0.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9455 0.0132 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7705 -1.4157 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0725 -0.2888 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 2.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6433 3.0113 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 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 9 1 4 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 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 22 23 2 0 0 0 0 23 24 1 0 0 0 0 11 24 1 0 0 0 0 19 24 2 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 7 29 1 0 0 0 0 29 30 1 0 0 0 0 4 30 1 0 0 0 0 M END > <Name> Flupenthixol > <MolecularFormula> C23H25F3N2OS > <MolecularWeight> 434.52 > <ExactMass> 434.1640 > <HeavyAtoms> 30 > <Rings> 4 > <AromaticRings> 2 > <MolecularVolume> 384.25 > <RotatableBonds> 6 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 3 > <SLogP> 6.60 > <SMR> 117.10 > <TPSA> 26.71 > <Fsp3Carbons> 0.39 > <Sp3Carbons> 9 > <MolecularComplexity> 56 $$$$ Methacycline NPC 12051113412D 34 37 0 0 0 0 999 V2000 0.6791 -0.3839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6791 0.4873 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3988 -0.7935 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0036 -0.7935 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0036 0.8747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3988 0.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6944 1.4445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -0.4098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -1.8817 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.7270 -0.3839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0215 -1.8507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7270 0.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0539 1.7033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 0.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4266 1.6418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7740 -0.9012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8866 -2.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0069 -2.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4136 -0.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4136 0.8747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9083 0.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1111 -0.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4455 -1.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1111 0.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4284 1.7199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6170 0.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9342 1.6387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8272 -0.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8272 0.8747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5247 -0.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5247 0.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8420 1.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7012 -1.3287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7418 -1.2401 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 2 7 1 1 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 0 0 0 0 4 11 1 1 0 0 0 5 12 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 12 20 1 0 0 0 0 14 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 21 27 2 0 0 0 0 22 28 1 0 0 0 0 24 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 8 14 2 0 0 0 0 10 12 1 0 0 0 0 22 24 2 0 0 0 0 30 31 1 0 0 0 0 1 33 1 1 0 0 0 10 34 1 1 0 0 0 M END > <Name> Methacycline > <MolecularFormula> C22H22N2O8 > <MolecularWeight> 442.42 > <ExactMass> 442.1376 > <HeavyAtoms> 32 > <Rings> 4 > <AromaticRings> 1 > <MolecularVolume> 397.38 > <RotatableBonds> 2 > <HydrogenBondDonors> 6 > <HydrogenBondAcceptors> 10 > <SLogP> 0.42 > <SMR> 111.93 > <TPSA> 181.62 > <Fsp3Carbons> 0.32 > <Sp3Carbons> 7 > <MolecularComplexity> 59 $$$$ Alpha-tocopherol acetate NPC 12051113412D 34 35 0 0 0 0 999 V2000 6.6899 2.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9337 1.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7382 1.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3730 0.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 1.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0079 0.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2035 0.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9596 1.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6428 0.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8383 0.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2777 -0.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4732 -0.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2294 0.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9126 -0.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1081 -0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4526 -1.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2570 -1.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6964 -1.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2570 -0.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9715 0.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6860 -0.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4004 0.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4004 1.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1149 -0.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8294 0.1766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8294 1.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1149 1.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5439 1.4141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1149 -1.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8294 -1.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4004 -1.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4004 -2.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6860 -1.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9715 -1.4734 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 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 7 9 1 0 0 0 0 9 10 1 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 12 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 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 24 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 21 33 2 0 0 0 0 33 34 1 0 0 0 0 17 34 1 0 0 0 0 M END > <Name> Alpha-tocopherol acetate > <MolecularFormula> C31H52O3 > <MolecularWeight> 472.74 > <ExactMass> 472.3916 > <HeavyAtoms> 34 > <Rings> 2 > <AromaticRings> 1 > <MolecularVolume> 525.05 > <RotatableBonds> 14 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 3 > <SLogP> 9.35 > <SMR> 144.55 > <TPSA> 37.60 > <Fsp3Carbons> 0.77 > <Sp3Carbons> 24 > <MolecularComplexity> 43 $$$$ Levoxadrol NPC 12051113412D 25 28 0 0 0 0 999 V2000 -0.2371 -0.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8905 -0.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0044 -1.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5476 -0.0015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7220 0.4110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6534 -0.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7811 -1.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5736 -1.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7974 -1.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5476 0.8235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2371 1.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3068 -0.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4345 -2.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3410 -2.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0300 -2.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8246 1.6006 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1974 -1.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4608 -2.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6361 1.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2902 2.2290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9132 2.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5672 3.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3787 3.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0131 1.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3722 0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 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 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 12 17 2 0 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 16 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 10 11 1 0 0 0 0 13 17 1 0 0 0 0 15 18 2 0 0 0 0 22 23 1 0 0 0 0 16 24 1 1 0 0 0 10 25 1 6 0 0 0 1 2 1 0 0 0 0 M END > <Name> Levoxadrol > <MolecularFormula> C22H27NO2 > <MolecularWeight> 337.46 > <ExactMass> 337.2042 > <HeavyAtoms> 25 > <Rings> 4 > <AromaticRings> 2 > <MolecularVolume> 330.66 > <RotatableBonds> 3 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 3 > <SLogP> 5.37 > <SMR> 101.37 > <TPSA> 34.63 > <Fsp3Carbons> 0.45 > <Sp3Carbons> 10 > <MolecularComplexity> 57 $$$$ Marimastat NPC 12051113412D 23 22 0 0 0 0 999 V2000 -2.0042 -1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2917 -1.6083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5792 -1.1958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1333 -1.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8458 -1.1958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7191 -1.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0032 -0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8008 -0.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2917 -2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5772 -2.8458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0061 -2.8458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1333 -3.3333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6833 -3.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6833 -4.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4411 -4.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0744 -4.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8458 -3.7458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5583 -3.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2708 -3.7458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9833 -3.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5583 -2.5083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8458 -4.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0083 -3.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 4 1 1 0 0 0 1 2 1 0 0 0 0 12 13 1 0 0 0 0 1 7 1 0 0 0 0 13 14 1 0 0 0 0 3 4 1 0 0 0 0 14 15 1 0 0 0 0 1 8 1 0 0 0 0 14 16 1 0 0 0 0 12 17 1 0 0 0 0 2 9 1 0 0 0 0 17 18 1 0 0 0 0 4 5 2 0 0 0 0 18 19 1 0 0 0 0 9 10 2 0 0 0 0 19 20 1 0 0 0 0 2 3 1 6 0 0 0 18 21 2 0 0 0 0 9 11 1 0 0 0 0 17 22 1 6 0 0 0 1 6 1 0 0 0 0 11 23 1 0 0 0 0 M END > <Name> Marimastat > <MolecularFormula> C15H29N3O5 > <MolecularWeight> 331.41 > <ExactMass> 331.2107 > <HeavyAtoms> 23 > <Rings> 0 > <AromaticRings> 0 > <MolecularVolume> 337.09 > <RotatableBonds> 8 > <HydrogenBondDonors> 5 > <HydrogenBondAcceptors> 8 > <SLogP> 0.54 > <SMR> 85.22 > <TPSA> 127.76 > <Fsp3Carbons> 0.80 > <Sp3Carbons> 12 > <MolecularComplexity> 51 $$$$ Zopiclone NPC 12051113412D 27 30 0 0 0 0 999 V2000 1.2379 -3.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9829 -2.9940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5349 -2.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2800 -1.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4730 -1.4248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0790 -2.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1759 -2.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2181 -0.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7701 -0.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.4686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 0.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3589 0.9834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 1.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 2.4355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6284 1.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3429 1.8084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0574 1.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0574 0.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3429 0.1584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6284 0.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4661 0.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8786 0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7036 0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1161 0.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9411 0.9834 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7036 1.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8786 1.6979 0.0000 N 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 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 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 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 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 11 20 1 0 0 0 0 15 20 2 0 0 0 0 12 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 21 27 2 0 0 0 0 M END > <Name> Zopiclone > <MolecularFormula> C17H17ClN6O3 > <MolecularWeight> 388.81 > <ExactMass> 388.1051 > <HeavyAtoms> 27 > <Rings> 4 > <AromaticRings> 2 > <MolecularVolume> 317.88 > <RotatableBonds> 4 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 9 > <SLogP> 2.71 > <SMR> 98.34 > <TPSA> 91.76 > <Fsp3Carbons> 0.35 > <Sp3Carbons> 6 > <MolecularComplexity> 76 $$$$ Eszopiclone NPC 12051113412D 27 30 0 0 1 0 999 V2000 1.2379 -3.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9829 -2.9940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5349 -2.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2800 -1.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4730 -1.4248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0790 -2.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1759 -2.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2181 -0.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7701 -0.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.4686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 0.3160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3589 0.9834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 1.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 2.4355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6284 1.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3429 1.8084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0574 1.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0574 0.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3429 0.1584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6284 0.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4661 0.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8786 0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7036 0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1161 0.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9411 0.9834 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7036 1.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8786 1.6979 0.0000 N 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 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 10 1 1 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 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 11 20 1 0 0 0 0 15 20 2 0 0 0 0 12 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 21 27 2 0 0 0 0 M END > <Name> Eszopiclone > <MolecularFormula> C17H17ClN6O3 > <MolecularWeight> 388.81 > <ExactMass> 388.1051 > <HeavyAtoms> 27 > <Rings> 4 > <AromaticRings> 2 > <MolecularVolume> 317.88 > <RotatableBonds> 4 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 9 > <SLogP> 2.71 > <SMR> 98.34 > <TPSA> 91.76 > <Fsp3Carbons> 0.35 > <Sp3Carbons> 6 > <MolecularComplexity> 76 $$$$ Ofloxacin NPC 12051113412D 26 29 0 0 0 0 999 V2000 2.3907 -0.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6763 -0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6763 0.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9618 0.7457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2473 0.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4672 0.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4672 1.5707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2473 1.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2473 2.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4672 3.2207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4672 4.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1816 2.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1816 1.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1816 0.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8961 0.7457 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1816 -0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4672 -0.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2473 -0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9618 -0.9043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9618 -1.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2473 -2.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2473 -2.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4672 -3.3793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9618 -3.3793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4672 -1.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1816 -2.1418 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 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 6 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 17 18 1 0 0 0 0 5 18 2 0 0 0 0 18 19 1 0 0 0 0 2 19 1 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 22 23 1 0 0 0 0 22 24 2 0 0 0 0 21 25 1 0 0 0 0 17 25 1 0 0 0 0 25 26 2 0 0 0 0 M END > <Name> Ofloxacin > <MolecularFormula> C18H20FN3O4 > <MolecularWeight> 361.37 > <ExactMass> 361.1438 > <HeavyAtoms> 26 > <Rings> 4 > <AromaticRings> 1 > <MolecularVolume> 318.01 > <RotatableBonds> 2 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 7 > <SLogP> 3.04 > <SMR> 96.56 > <TPSA> 75.39 > <Fsp3Carbons> 0.44 > <Sp3Carbons> 8 > <MolecularComplexity> 70 $$$$ Levofloxacin NPC 12051113412D 27 30 0 0 0 0 999 V2000 2.2335 0.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5058 0.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2237 -0.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9612 0.9594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7874 0.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5058 1.7113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9612 -0.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 -0.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7015 0.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9612 1.8127 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0504 0.8877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7874 -0.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2039 2.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7015 -0.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9776 -1.1874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6033 2.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0504 1.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6278 0.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3171 -0.5731 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3770 -0.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6871 2.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4017 0.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1278 -0.2565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3770 -1.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4017 1.6857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0010 2.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5506 1.5282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 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 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 2 0 0 0 0 10 16 1 6 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 14 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 25 26 1 0 0 0 0 8 12 2 0 0 0 0 9 14 2 0 0 0 0 10 13 1 0 0 0 0 22 25 1 0 0 0 0 10 27 1 1 0 0 0 M END > <Name> Levofloxacin > <MolecularFormula> C18H20FN3O4 > <MolecularWeight> 361.37 > <ExactMass> 361.1438 > <HeavyAtoms> 26 > <Rings> 4 > <AromaticRings> 2 > <MolecularVolume> 307.11 > <RotatableBonds> 2 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 7 > <SLogP> 3.87 > <SMR> 97.60 > <TPSA> 77.08 > <Fsp3Carbons> 0.44 > <Sp3Carbons> 8 > <MolecularComplexity> 71 $$$$ Fialuridine NPC 12051113412D 19 20 0 0 0 0 999 V2000 7.1236 -4.4848 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 7.1062 -6.0757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4320 -4.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4320 -3.2096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8477 -4.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8361 -6.8451 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8477 -3.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3998 -5.5865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1344 -2.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0152 -6.8357 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8047 -6.0305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7187 -4.4524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1344 -1.9452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3002 -7.5132 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.5825 -2.7774 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5.4955 -7.4719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0202 -5.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8298 -5.0548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7079 -2.7666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 5 2 0 0 0 0 8 2 1 0 0 0 0 9 7 1 0 0 0 0 10 6 1 0 0 0 0 11 8 1 0 0 0 0 12 3 2 0 0 0 0 13 9 2 0 0 0 0 6 14 1 1 0 0 0 15 7 1 0 0 0 0 10 16 1 6 0 0 0 11 17 1 1 0 0 0 18 17 1 0 0 0 0 19 4 1 0 0 0 0 9 4 1 0 0 0 0 10 11 1 0 0 0 0 M END > <Name> Fialuridine > <MolecularFormula> C9H10FIN2O5 > <MolecularWeight> 372.09 > <ExactMass> 371.9618 > <HeavyAtoms> 18 > <Rings> 2 > <AromaticRings> 1 > <MolecularVolume> 218.02 > <RotatableBonds> 2 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 7 > <SLogP> 1.52 > <SMR> 68.11 > <TPSA> 106.62 > <Fsp3Carbons> 0.56 > <Sp3Carbons> 5 > <MolecularComplexity> 65 $$$$ Fluazacort NPC 12051113412D 36 40 0 0 1 0 999 V2000 3.0931 2.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3091 3.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1398 3.8153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6946 2.4574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8639 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2493 1.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 0.2867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8850 0.9467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6657 0.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3404 1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6531 -0.1450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8647 -0.3880 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3697 -1.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5891 -0.7812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1316 -1.1828 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1441 -2.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 -2.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5729 -1.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2936 -2.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0017 -1.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7224 -2.3658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9891 -1.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2685 -0.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5604 -1.1610 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6418 -0.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8397 -0.7594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8352 -1.5844 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8272 0.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5353 0.4888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1065 0.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6016 0.0437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5554 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4701 1.3705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6629 -1.6029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1316 -0.3578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4481 -0.9714 0.0000 H 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 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 7 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 15 16 1 0 0 0 0 16 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 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 18 24 1 0 0 0 0 24 25 1 1 0 0 0 24 26 1 0 0 0 0 15 26 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 7 31 1 0 0 0 0 14 31 1 0 0 0 0 31 32 1 1 0 0 0 6 33 2 0 0 0 0 14 34 1 6 0 0 0 15 35 1 1 0 0 0 12 36 1 1 0 0 0 7 6 1 1 0 0 0 M END > <Name> Fluazacort > <MolecularFormula> C25H30FNO6 > <MolecularWeight> 459.51 > <ExactMass> 459.2057 > <HeavyAtoms> 33 > <Rings> 5 > <AromaticRings> 0 > <MolecularVolume> 433.23 > <RotatableBonds> 4 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 7 > <SLogP> 4.09 > <SMR> 118.63 > <TPSA> 104.33 > <Fsp3Carbons> 0.68 > <Sp3Carbons> 17 > <MolecularComplexity> 66 $$$$ Formoterol NPC 12051113412D 26 27 0 0 0 0 999 V2000 -4.6070 -0.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8935 -1.2603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1799 -0.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4621 -1.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7490 -0.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7532 -0.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4764 0.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1865 -0.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0404 0.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3255 0.0041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3840 0.4215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1017 0.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8111 0.4340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5288 0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3178 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 1.2602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5344 -0.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2513 -1.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9619 -0.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9508 0.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2334 0.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2593 -2.0269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6821 -1.1864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5414 -2.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8237 -2.0198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5382 -3.2574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17 18 1 0 0 0 0 3 4 2 0 0 0 0 18 19 2 0 0 0 0 6 9 1 0 0 0 0 19 20 1 0 0 0 0 1 2 1 0 0 0 0 20 21 2 0 0 0 0 21 14 1 0 0 0 0 9 10 1 0 0 0 0 18 22 1 0 0 0 0 4 5 1 0 0 0 0 19 23 1 0 0 0 0 10 11 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 11 12 1 0 0 0 0 5 6 2 0 0 0 0 12 13 1 0 0 0 0 2 3 1 0 0 0 0 13 14 1 0 0 0 0 6 7 1 0 0 0 0 10 15 1 1 0 0 0 13 16 1 1 0 0 0 7 8 2 0 0 0 0 14 17 2 0 0 0 0 8 3 1 0 0 0 0 24 26 1 0 0 0 0 M END > <Name> Formoterol > <MolecularFormula> C19H24N2O4 > <MolecularWeight> 344.40 > <ExactMass> 344.1736 > <HeavyAtoms> 25 > <Rings> 2 > <AromaticRings> 2 > <MolecularVolume> 329.42 > <RotatableBonds> 8 > <HydrogenBondDonors> 4 > <HydrogenBondAcceptors> 6 > <SLogP> 2.79 > <SMR> 97.92 > <TPSA> 90.82 > <Fsp3Carbons> 0.32 > <Sp3Carbons> 6 > <MolecularComplexity> 53 $$$$ Betaxolol NPC 12051113412D 22 23 0 0 0 0 999 V2000 -0.9093 -1.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 -2.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 -0.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -2.1276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3383 -1.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 -0.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -1.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3383 -0.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 -2.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0527 -0.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9486 -1.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 -2.9526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7672 -0.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6630 -2.1276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4817 -0.4776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3775 -1.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3775 -0.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0920 -2.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9106 -0.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7356 -0.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3231 0.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 6 8 1 0 0 0 0 21 22 1 0 0 0 0 M END > <Name> Betaxolol > <MolecularFormula> C18H29NO3 > <MolecularWeight> 307.43 > <ExactMass> 307.2147 > <HeavyAtoms> 22 > <Rings> 2 > <AromaticRings> 1 > <MolecularVolume> 313.79 > <RotatableBonds> 11 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 4 > <SLogP> 4.11 > <SMR> 91.31 > <TPSA> 50.72 > <Fsp3Carbons> 0.67 > <Sp3Carbons> 12 > <MolecularComplexity> 56 $$$$ Idoxifene NPC 12051113412D 31 34 0 0 0 0 999 V2000 0.9723 2.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2661 1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9750 -5.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1500 -5.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8932 -4.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5625 -4.1208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2276 -4.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5708 -3.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8583 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8625 -2.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 -1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 -2.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2787 -1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 -0.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4476 -0.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1567 -0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9833 -0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6958 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 -1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4083 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1208 -0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9728 -2.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9683 -2.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6812 -3.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4002 -2.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4011 -2.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6939 0.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6901 1.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2656 0.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 2.9125 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 14 17 1 0 0 0 0 8 9 1 0 0 0 0 17 18 2 0 0 0 0 2 1 2 0 0 0 0 18 19 1 0 0 0 0 9 10 1 0 0 0 0 18 20 1 0 0 0 0 4 5 1 0 0 0 0 20 21 1 0 0 0 0 10 11 1 0 0 0 0 19 22 2 0 0 0 0 5 6 1 0 0 0 0 22 23 1 0 0 0 0 11 12 2 0 0 0 0 23 24 2 0 0 0 0 6 7 1 0 0 0 0 24 25 1 0 0 0 0 12 13 1 0 0 0 0 25 26 2 0 0 0 0 26 19 1 0 0 0 0 7 3 1 0 0 0 0 17 27 1 0 0 0 0 13 14 2 0 0 0 0 27 28 1 0 0 0 0 3 4 1 0 0 0 0 28 29 2 0 0 0 0 29 1 1 0 0 0 0 14 15 1 0 0 0 0 2 30 1 0 0 0 0 30 27 2 0 0 0 0 6 8 1 0 0 0 0 1 31 1 0 0 0 0 M END > <Name> Idoxifene > <MolecularFormula> C28H30INO > <MolecularWeight> 523.45 > <ExactMass> 523.1372 > <HeavyAtoms> 31 > <Rings> 4 > <AromaticRings> 3 > <MolecularVolume> 429.49 > <RotatableBonds> 8 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 2 > <SLogP> 8.27 > <SMR> 141.38 > <TPSA> 12.47 > <Fsp3Carbons> 0.29 > <Sp3Carbons> 8 > <MolecularComplexity> 56 $$$$ Flucloxacillin NPC 12051113412D 30 33 0 0 1 0 999 V2000 -0.1512 2.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8863 2.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0153 1.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4319 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6455 -0.1782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3649 0.8322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9483 0.2488 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7733 0.2488 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5579 0.5038 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0428 -0.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6559 0.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6559 -0.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5579 -0.8311 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7733 -0.5762 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 0.9483 -0.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3649 -1.1595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8129 -1.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6198 -1.7873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2608 -2.2288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8302 1.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2047 1.8080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 2.3914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2047 0.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0286 0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4779 0.9866 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4031 -0.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9538 -1.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1299 -1.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7554 -0.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9315 -0.3108 0.0000 Cl 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 2 0 0 0 0 4 6 1 0 0 0 0 7 6 1 1 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 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 1 0 0 0 14 15 1 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 13 17 1 6 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 3 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 23 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > <Name> Flucloxacillin > <MolecularFormula> C19H17ClFN3O5S > <MolecularWeight> 453.87 > <ExactMass> 453.0561 > <HeavyAtoms> 30 > <Rings> 4 > <AromaticRings> 2 > <MolecularVolume> 361.64 > <RotatableBonds> 4 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 8 > <SLogP> 3.83 > <SMR> 108.67 > <TPSA> 112.74 > <Fsp3Carbons> 0.37 > <Sp3Carbons> 7 > <MolecularComplexity> 79 $$$$ Clomocycline NPC 12051113412D 35 38 0 0 1 0 999 V2000 2.0618 2.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3473 1.7700 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 0.6328 2.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3473 0.9450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6328 0.5325 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0817 0.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7961 0.5325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7961 -0.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0817 -0.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0817 -1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6328 -0.2925 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6328 -1.1175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3473 -0.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3473 -1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0618 -0.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7762 -0.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4907 -0.2925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7762 -1.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4907 -1.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4907 -2.7675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0618 0.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7762 0.9450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5106 -0.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5106 -1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2251 -0.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9395 -0.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9395 -1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6540 -0.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6540 0.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9395 0.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9395 1.7700 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2251 0.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5106 0.9450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7544 1.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2668 1.7331 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 4 2 1 6 0 0 0 4 5 1 0 0 0 0 5 6 1 1 0 0 0 7 6 1 1 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 4 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 21 1 0 0 0 0 4 21 1 0 0 0 0 21 22 2 0 0 0 0 8 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 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 30 32 1 0 0 0 0 25 32 2 0 0 0 0 32 33 1 0 0 0 0 7 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 1 0 0 0 M END > <Name> Clomocycline > <MolecularFormula> C23H25ClN2O9 > <MolecularWeight> 508.91 > <ExactMass> 508.1249 > <HeavyAtoms> 35 > <Rings> 4 > <AromaticRings> 1 > <MolecularVolume> 441.32 > <RotatableBonds> 3 > <HydrogenBondDonors> 7 > <HydrogenBondAcceptors> 11 > <SLogP> 0.44 > <SMR> 122.18 > <TPSA> 187.86 > <Fsp3Carbons> 0.43 > <Sp3Carbons> 10 > <MolecularComplexity> 72 $$$$ Loprazolam NPC 12051113412D 33 37 0 0 0 0 999 V2000 -3.0987 -0.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3196 -1.1603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6951 -0.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9160 -0.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7613 -1.7027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3857 -2.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1649 -1.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0179 -1.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6423 -1.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5732 -0.6127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3337 -0.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4857 0.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2145 0.9047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9712 0.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5956 1.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4409 1.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0654 2.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8445 2.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9992 1.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3748 0.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5295 0.0336 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1860 -0.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0060 -0.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3371 -1.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8483 -1.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0283 -1.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6972 -0.8851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8728 -0.9173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4456 -1.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7654 -2.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1571 -1.1582 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4882 -1.9138 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.6459 -0.4936 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 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 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 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 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 15 20 1 0 0 0 0 20 21 1 0 0 0 0 14 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 27 28 1 0 0 0 0 11 28 1 0 0 0 0 28 29 1 0 0 0 0 9 29 1 0 0 0 0 29 30 2 0 0 0 0 24 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 M CHG 2 31 1 32 -1 M END > <Name> Loprazolam > <MolecularFormula> C23H21ClN6O3 > <MolecularWeight> 464.90 > <ExactMass> 464.1364 > <HeavyAtoms> 33 > <Rings> 5 > <AromaticRings> 2 > <MolecularVolume> 401.40 > <RotatableBonds> 3 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 9 > <SLogP> 4.36 > <SMR> 129.58 > <TPSA> 94.65 > <Fsp3Carbons> 0.26 > <Sp3Carbons> 6 > <MolecularComplexity> 80 $$$$ Etiproston NPC 12051113412D 31 33 0 0 0 0 999 V2000 -0.8516 -0.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8516 -0.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6795 -0.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5849 -1.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1627 -1.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1478 0.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3862 -1.0822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3542 -2.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4199 -2.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0325 1.0941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2112 -1.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7362 1.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5292 1.7593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6133 -0.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6133 -1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7362 2.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4282 1.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0680 2.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3542 1.7593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4383 -0.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4383 -1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3986 2.6789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1497 1.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8641 -1.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8741 1.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8830 0.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5453 -0.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2787 0.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9528 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6624 0.1123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9528 -1.1354 0.0000 O 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 1 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 10 6 1 1 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 20 24 2 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 8 9 1 0 0 0 0 16 18 1 0 0 0 0 21 24 1 0 0 0 0 M END > <Name> Etiproston > <MolecularFormula> C24H32O7 > <MolecularWeight> 432.51 > <ExactMass> 432.2148 > <HeavyAtoms> 31 > <Rings> 3 > <AromaticRings> 1 > <MolecularVolume> 421.47 > <RotatableBonds> 11 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 7 > <SLogP> 4.64 > <SMR> 117.57 > <TPSA> 109.59 > <Fsp3Carbons> 0.54 > <Sp3Carbons> 13 > <MolecularComplexity> 44 $$$$ Streptomycin NPC 12051113412D 40 42 0 0 1 0 999 V2000 4.4449 -0.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0580 -1.0192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8865 -1.8262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4996 -2.3782 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2842 -2.1233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3281 -3.1852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9411 -3.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5434 -3.4401 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3719 -4.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9850 -4.7991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9303 -2.8881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1019 -2.0811 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4888 -1.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7041 -1.7840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4492 -2.5687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9341 -3.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5986 -3.9898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0835 -4.6572 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9040 -4.5710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 -5.4109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2329 -6.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 -5.4971 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5919 -6.2508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7714 -6.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4359 -7.0907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2865 -5.6696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4425 -4.8297 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6221 -4.9159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7781 -4.0760 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2932 -3.4086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4727 -3.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1371 -4.2485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0122 -2.8274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6242 -2.5687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 -1.7840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5846 -1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -1.2991 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6317 -0.5804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -0.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 -0.5717 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 1 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 6 8 1 0 0 0 0 8 9 1 6 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 1 0 0 0 14 13 1 1 0 0 0 14 15 1 0 0 0 0 15 16 1 6 0 0 0 17 16 1 1 0 0 0 17 18 1 0 0 0 0 18 19 1 6 0 0 0 18 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 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 22 27 1 0 0 0 0 27 28 1 1 0 0 0 27 29 1 0 0 0 0 17 29 1 0 0 0 0 29 30 1 6 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 15 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 1 0 0 0 35 37 1 0 0 0 0 14 37 1 0 0 0 0 37 38 1 1 0 0 0 37 39 1 6 0 0 0 39 40 2 0 0 0 0 M END > <Name> Streptomycin > <MolecularFormula> C21H39N7O12 > <MolecularWeight> 581.57 > <ExactMass> 581.2657 > <HeavyAtoms> 40 > <Rings> 3 > <AromaticRings> 0 > <MolecularVolume> 509.34 > <RotatableBonds> 11 > <HydrogenBondDonors> 14 > <HydrogenBondAcceptors> 19 > <SLogP> -3.16 > <SMR> 139.57 > <TPSA> 335.57 > <Fsp3Carbons> 0.86 > <Sp3Carbons> 18 > <MolecularComplexity> 62 $$$$ Arformoterol NPC 12051113412D 25 26 0 0 1 0 999 V2000 3.9153 -3.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2008 -3.6300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4864 -3.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4864 -2.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7719 -1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0574 -2.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3429 -1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3429 -1.1550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0574 -0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3715 -0.7425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3715 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0860 0.4950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8005 0.0825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0860 1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3715 1.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3715 2.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0860 2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0860 3.7950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8005 2.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5149 2.9700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5149 3.7950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2294 4.2075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8005 1.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0574 -3.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7719 -3.6300 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 2 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 6 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 6 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 19 23 1 0 0 0 0 14 23 2 0 0 0 0 6 24 2 0 0 0 0 24 25 1 0 0 0 0 3 25 2 0 0 0 0 M END > <Name> Arformoterol > <MolecularFormula> C19H24N2O4 > <MolecularWeight> 344.40 > <ExactMass> 344.1736 > <HeavyAtoms> 25 > <Rings> 2 > <AromaticRings> 2 > <MolecularVolume> 329.42 > <RotatableBonds> 8 > <HydrogenBondDonors> 4 > <HydrogenBondAcceptors> 6 > <SLogP> 2.79 > <SMR> 97.92 > <TPSA> 90.82 > <Fsp3Carbons> 0.32 > <Sp3Carbons> 6 > <MolecularComplexity> 53 $$$$ Methylprednisolone succinate NPC 12051113412D 34 37 0 0 1 0 999 V2000 -1.6167 -3.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6315 -2.4508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9245 -2.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9393 -1.2007 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2324 -0.7754 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5567 -1.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0296 -0.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5328 0.3184 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5297 1.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9960 1.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6365 1.7436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8189 0.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2821 1.6238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1050 1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4645 0.8214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 2.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3910 2.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8543 2.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4947 3.6119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6771 2.8095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2471 0.0494 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3206 0.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9689 0.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6759 0.0238 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3976 0.4235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6611 -0.8010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3680 -1.2263 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3828 -0.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0898 -0.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7967 -1.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7820 -2.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4889 -2.5020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0602 -2.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3532 -2.0511 0.0000 C 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 4 3 1 6 0 0 0 4 5 1 0 0 0 0 5 6 1 1 0 0 0 6 7 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 6 0 0 0 8 10 1 1 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 21 8 1 0 0 0 0 5 21 1 0 0 0 0 21 22 1 1 0 0 0 21 23 1 0 0 0 0 24 23 1 0 0 0 0 24 25 1 1 0 0 0 26 24 1 1 0 0 0 26 4 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 1 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 2 34 1 0 0 0 0 27 34 1 0 0 0 0 M END > <Name> Methylprednisolone succinate > <MolecularFormula> C26H34O8 > <MolecularWeight> 474.54 > <ExactMass> 474.2254 > <HeavyAtoms> 34 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 463.40 > <RotatableBonds> 7 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 8 > <SLogP> 3.08 > <SMR> 121.85 > <TPSA> 138.20 > <Fsp3Carbons> 0.69 > <Sp3Carbons> 18 > <MolecularComplexity> 47 $$$$ Methylprednisolone suleptanate NPC 12051113412D 48 51 0 0 1 0 999 V2000 -3.7080 -4.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7415 -3.6744 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0444 -3.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0779 -2.4089 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3808 -1.9677 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5865 -2.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1291 -1.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6408 -0.8567 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6626 -0.0320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9142 -0.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8895 0.3587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2125 -0.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5141 -0.5089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2158 -0.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 -1.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9424 -0.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6441 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3707 -0.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0724 -1.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7990 -0.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5007 -1.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2273 -0.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2520 0.1440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9290 -1.1144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9042 -1.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6556 -0.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3573 -1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0839 -0.7666 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.6931 -0.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4747 -1.4931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8104 -0.3757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4144 -1.1433 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5065 -0.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1450 -0.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8421 -1.2014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5728 -0.8183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8086 -2.0257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5057 -2.4669 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5392 -1.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2364 -2.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9335 -2.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8999 -3.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5971 -3.7905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1693 -3.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4722 -3.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8086 -2.8507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0779 -1.5839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3808 -2.7927 0.0000 H 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 4 3 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 6 0 0 0 8 10 1 1 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 28 31 2 0 0 0 0 8 32 1 0 0 0 0 5 32 1 0 0 0 0 32 33 1 1 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 1 0 0 0 35 37 1 0 0 0 0 4 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 1 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 2 0 0 0 0 2 45 1 0 0 0 0 38 45 1 0 0 0 0 37 46 1 6 0 0 0 4 47 1 1 0 0 0 5 48 1 6 0 0 0 M END > <Name> Methylprednisolone suleptanate > <MolecularFormula> C33H49NO10S > <MolecularWeight> 651.81 > <ExactMass> 651.3077 > <HeavyAtoms> 45 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 631.59 > <RotatableBonds> 14 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 11 > <SLogP> 5.72 > <SMR> 167.62 > <TPSA> 175.58 > <Fsp3Carbons> 0.76 > <Sp3Carbons> 25 > <MolecularComplexity> 78 $$$$ Sultamicillin NPC 12051113412D 42 46 0 0 1 0 999 V2000 -2.5312 1.7813 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8168 2.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2457 2.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1023 1.7813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3878 2.1938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8168 3.0188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4372 3.0188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3878 3.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4372 2.1938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2218 3.2737 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2218 1.9388 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7067 2.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4212 3.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4212 2.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2164 4.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9282 4.5158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4993 4.5065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6453 4.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3571 4.5251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0742 4.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7860 4.5344 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0796 3.2923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7254 5.4828 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9111 5.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5229 4.1634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1034 4.7495 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1090 3.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6896 4.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1130 2.7578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0861 5.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6976 6.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5118 6.2797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4398 5.8953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9712 3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9602 3.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6747 3.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6747 2.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9602 1.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2457 3.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5312 0.9563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4372 1.3688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8179 5.1620 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 2 4 1 0 0 0 0 2 6 2 0 0 0 0 8 5 1 0 0 0 0 5 9 1 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 7 9 1 0 0 0 0 10 7 1 0 0 0 0 11 12 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 10 15 1 1 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 24 21 1 0 0 0 0 21 25 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 26 1 0 0 0 0 26 25 1 0 0 0 0 27 29 2 0 0 0 0 24 30 1 0 0 0 0 24 31 1 0 0 0 0 23 32 2 0 0 0 0 23 33 2 0 0 0 0 8 34 2 0 0 0 0 38 3 1 0 0 0 0 3 39 2 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 35 39 1 0 0 0 0 1 40 1 6 0 0 0 5 4 1 6 0 0 0 9 41 1 1 0 0 0 26 42 1 1 0 0 0 21 20 1 1 0 0 0 M END > <Name> Sultamicillin > <MolecularFormula> C25H30N4O9S2 > <MolecularWeight> 594.66 > <ExactMass> 594.1454 > <HeavyAtoms> 40 > <Rings> 5 > <AromaticRings> 1 > <MolecularVolume> 507.37 > <RotatableBonds> 9 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 13 > <SLogP> 2.50 > <SMR> 144.11 > <TPSA> 182.48 > <Fsp3Carbons> 0.56 > <Sp3Carbons> 14 > <MolecularComplexity> 76 $$$$ Levonorgestrel NPC 12051113412D 27 30 0 0 0 0 999 V2000 0.8527 0.5940 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8600 -0.2323 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5609 1.0076 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1513 1.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8527 1.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1549 -0.6455 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2697 -0.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2845 0.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6386 1.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5609 2.0779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5680 0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1143 1.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5680 -0.2361 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1549 -1.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5540 2.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2769 -0.6493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5570 -1.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2659 -1.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9852 -0.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9741 -1.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6939 -0.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6865 -1.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4285 -1.9077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8638 -0.9449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1291 0.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5680 -1.0481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2769 0.1918 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 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 6 0 0 0 3 10 1 1 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 9 15 3 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 7 8 1 0 0 0 0 11 13 1 0 0 0 0 17 18 1 0 0 0 0 21 22 1 0 0 0 0 2 24 1 6 0 0 0 6 25 1 1 0 0 0 13 26 1 6 0 0 0 16 27 1 1 0 0 0 M END > <Name> Levonorgestrel > <MolecularFormula> C21H28O2 > <MolecularWeight> 312.45 > <ExactMass> 312.2089 > <HeavyAtoms> 23 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 329.44 > <RotatableBonds> 1 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 2 > <SLogP> 4.17 > <SMR> 91.00 > <TPSA> 37.30 > <Fsp3Carbons> 0.76 > <Sp3Carbons> 16 > <MolecularComplexity> 42 $$$$ Norgestrel NPC 12051113412D 27 30 0 0 0 0 999 V2000 0.8923 0.6067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8923 -0.2011 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6012 1.0158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1728 1.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 1.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1728 -0.6137 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8785 -0.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2142 0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4407 1.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6083 1.6823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5431 0.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1517 1.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5431 -0.2011 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1728 -1.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1920 1.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2486 -0.6137 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5431 -1.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2486 -1.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9646 -0.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9646 -1.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6769 -0.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6769 -1.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4107 -1.8446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 -1.0793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1658 0.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5467 -1.0229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2591 0.2116 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 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 6 0 0 0 3 10 1 1 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 9 15 3 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 7 8 1 0 0 0 0 11 13 1 0 0 0 0 17 18 1 0 0 0 0 21 22 1 0 0 0 0 2 24 1 6 0 0 0 6 25 1 1 0 0 0 13 26 1 6 0 0 0 16 27 1 1 0 0 0 M END > <Name> Norgestrel > <MolecularFormula> C21H28O2 > <MolecularWeight> 312.45 > <ExactMass> 312.2089 > <HeavyAtoms> 23 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 329.44 > <RotatableBonds> 1 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 2 > <SLogP> 4.17 > <SMR> 91.00 > <TPSA> 37.30 > <Fsp3Carbons> 0.76 > <Sp3Carbons> 16 > <MolecularComplexity> 42 $$$$ Leucovorin NPC 12051113412D 35 37 0 0 0 0 999 V2000 -0.5862 0.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1286 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5862 1.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2943 0.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8438 0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1286 -0.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1255 1.8975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2956 1.8979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0086 0.6650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2937 -0.5697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8404 1.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5622 0.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 -0.9852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0086 1.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2705 0.6658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7290 1.9045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9932 0.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7028 0.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9984 -0.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4191 0.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7120 -0.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4279 -0.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1505 -0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8588 -0.5719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1524 -1.8147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5772 -0.9822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2883 -0.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5776 -1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0025 -0.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2905 -2.2214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8652 -2.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7176 -0.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4340 -0.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7172 0.2552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5862 -0.9826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 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 4 10 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 8 14 1 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 26 24 1 1 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 7 11 1 0 0 0 0 9 14 2 0 0 0 0 21 22 2 0 0 0 0 6 35 1 0 0 0 0 M END > <Name> Leucovorin > <MolecularFormula> C20H23N7O7 > <MolecularWeight> 473.44 > <ExactMass> 473.1659 > <HeavyAtoms> 34 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 407.81 > <RotatableBonds> 9 > <HydrogenBondDonors> 7 > <HydrogenBondAcceptors> 14 > <SLogP> 1.15 > <SMR> 122.83 > <TPSA> 219.84 > <Fsp3Carbons> 0.30 > <Sp3Carbons> 6 > <MolecularComplexity> 74 $$$$ Leucovorin NPC 12051113412D 34 36 0 0 1 0 999 V2000 -1.4289 -1.6500 0.0000 N 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 N 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 1.4289 -1.6500 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 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 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 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 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 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 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1447 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 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 -0.7145 -0.4125 0.0000 N 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 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 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 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 22 21 1 6 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 22 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 10 31 1 0 0 0 0 6 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 7 34 1 0 0 0 0 2 34 1 0 0 0 0 M END > <Name> Leucovorin > <MolecularFormula> C20H23N7O7 > <MolecularWeight> 473.44 > <ExactMass> 473.1659 > <HeavyAtoms> 34 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 407.81 > <RotatableBonds> 9 > <HydrogenBondDonors> 7 > <HydrogenBondAcceptors> 14 > <SLogP> 1.15 > <SMR> 122.83 > <TPSA> 219.84 > <Fsp3Carbons> 0.30 > <Sp3Carbons> 6 > <MolecularComplexity> 74 $$$$ Olvanil NPC 12051113412D 30 30 0 0 0 0 999 V2000 -4.7200 0.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4336 -0.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7368 0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0063 -0.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1528 -0.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4503 1.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2815 0.0562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1640 0.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8551 -0.4551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5679 -0.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8832 1.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8384 -1.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8487 0.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5792 -1.2418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1351 -0.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4270 0.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 -0.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0057 0.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7195 -0.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4218 0.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1578 -0.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8545 0.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5681 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2819 0.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0066 -0.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7202 0.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4395 -0.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1363 0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8668 -0.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5747 0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 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 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 6 8 1 0 0 0 0 M END > <Name> Olvanil > <MolecularFormula> C26H43NO3 > <MolecularWeight> 417.62 > <ExactMass> 417.3243 > <HeavyAtoms> 30 > <Rings> 1 > <AromaticRings> 1 > <MolecularVolume> 459.27 > <RotatableBonds> 18 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 4 > <SLogP> 7.05 > <SMR> 125.96 > <TPSA> 58.56 > <Fsp3Carbons> 0.65 > <Sp3Carbons> 17 > <MolecularComplexity> 56 $$$$ Etoposide phosphate NPC 12051113412D 46 52 0 0 0 0 999 V2000 0.7374 -0.4823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0093 -0.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4098 -0.1021 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7374 -1.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0371 0.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7003 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4051 0.7095 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2120 -0.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4515 -1.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 -1.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7048 1.1083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7003 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4191 -0.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1842 1.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6852 0.3339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -0.9924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4701 -2.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0324 -2.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7048 1.9199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4191 0.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1889 -0.4035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7791 -3.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1656 -2.9911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6586 -3.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0371 2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2260 0.9136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7176 0.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7791 -3.6635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8892 -2.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4144 -2.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7281 1.8828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0371 3.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4748 -4.0670 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.4377 2.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7467 3.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6679 3.5802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1083 -4.7209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2817 -4.5401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8550 -3.4317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4191 3.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1564 1.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7652 4.4056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1796 3.5802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8335 2.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8288 3.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6173 3.5338 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 6 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 6 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 1 0 0 0 8 15 1 0 0 0 0 8 16 2 0 0 0 0 9 17 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 1 0 0 0 12 20 2 0 0 0 0 13 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 25 32 1 0 0 0 0 28 33 1 0 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 33 38 1 0 0 0 0 33 39 2 0 0 0 0 34 40 1 0 0 0 0 34 41 1 0 0 0 0 35 42 1 0 0 0 0 40 43 1 0 0 0 0 41 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 7 11 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 18 22 2 0 0 0 0 26 27 1 0 0 0 0 35 40 1 0 0 0 0 44 45 1 0 0 0 0 M END > <Name> Etoposide phosphate > <MolecularFormula> C29H33O16P > <MolecularWeight> 668.54 > <ExactMass> 668.1506 > <HeavyAtoms> 46 > <Rings> 7 > <AromaticRings> 2 > <MolecularVolume> 543.93 > <RotatableBonds> 7 > <HydrogenBondDonors> 4 > <HydrogenBondAcceptors> 16 > <SLogP> 3.73 > <SMR> 153.13 > <TPSA> 219.78 > <Fsp3Carbons> 0.55 > <Sp3Carbons> 16 > <MolecularComplexity> 62 $$$$ Ursodiol NPC 12051113412D 28 31 0 0 1 0 999 V2000 0.9240 -2.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -1.4009 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2830 -1.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5379 -2.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3449 -2.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8969 -1.9155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5998 -3.3132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2211 -0.6163 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7060 0.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2211 0.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4364 0.4637 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2780 0.8762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2780 1.7012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4364 2.1137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9925 2.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7070 1.7012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4214 2.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1359 1.7012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8504 2.1137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1359 0.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4214 0.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7070 0.8762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7070 0.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9925 0.4637 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9925 -0.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2780 -0.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4364 -0.3613 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3777 -1.1842 0.0000 C 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 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 8 2 1 0 0 0 0 8 9 1 6 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 16 15 1 1 0 0 0 16 17 1 0 0 0 0 18 17 1 0 0 0 0 18 19 1 1 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 22 21 1 0 0 0 0 22 16 1 0 0 0 0 22 23 1 6 0 0 0 24 22 1 0 0 0 0 12 24 1 0 0 0 0 24 25 1 6 0 0 0 25 26 1 0 0 0 0 27 26 1 0 0 0 0 27 8 1 0 0 0 0 11 27 1 0 0 0 0 27 28 1 6 0 0 0 M END > <Name> Ursodiol > <MolecularFormula> C24H40O4 > <MolecularWeight> 392.57 > <ExactMass> 392.2927 > <HeavyAtoms> 28 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 406.84 > <RotatableBonds> 4 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 4 > <SLogP> 5.05 > <SMR> 109.67 > <TPSA> 77.76 > <Fsp3Carbons> 0.96 > <Sp3Carbons> 23 > <MolecularComplexity> 38 $$$$ Chenodiol NPC 12051113412D 28 31 0 0 1 0 999 V2000 0.9240 -2.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -1.4009 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2830 -1.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5379 -2.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3449 -2.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8969 -1.9155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5998 -3.3132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2211 -0.6163 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7060 0.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2211 0.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4364 0.4637 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2780 0.8762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2780 1.7012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4364 2.1137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9925 2.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7070 1.7012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4214 2.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1359 1.7012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8504 2.1137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1359 0.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4214 0.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7070 0.8762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7070 0.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9925 0.4637 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9925 -0.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2780 -0.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4364 -0.3613 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3777 -1.1842 0.0000 C 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 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 8 2 1 0 0 0 0 8 9 1 1 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 6 0 0 0 12 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 16 15 1 1 0 0 0 16 17 1 0 0 0 0 18 17 1 0 0 0 0 18 19 1 1 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 22 21 1 0 0 0 0 22 16 1 0 0 0 0 22 23 1 1 0 0 0 24 22 1 0 0 0 0 12 24 1 0 0 0 0 24 25 1 6 0 0 0 25 26 1 0 0 0 0 27 26 1 0 0 0 0 27 8 1 0 0 0 0 11 27 1 0 0 0 0 27 28 1 6 0 0 0 M END > <Name> Chenodiol > <MolecularFormula> C24H40O4 > <MolecularWeight> 392.57 > <ExactMass> 392.2927 > <HeavyAtoms> 28 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 406.84 > <RotatableBonds> 4 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 4 > <SLogP> 5.05 > <SMR> 109.67 > <TPSA> 77.76 > <Fsp3Carbons> 0.96 > <Sp3Carbons> 23 > <MolecularComplexity> 38 $$$$ Quinine NPC 12051113412D 25 28 0 0 0 0 999 V2000 -3.6434 0.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9296 0.4895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2163 0.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4975 0.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7887 0.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7874 1.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4936 2.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2012 1.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0646 2.1233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6570 1.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6556 0.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0676 0.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0689 -0.3609 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7921 -0.7768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1475 -1.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4829 -2.0573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2158 -1.6783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2540 -0.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5611 -0.4218 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 0.7480 -0.8117 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7883 -1.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7878 -1.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7416 -0.0903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9106 -2.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6434 -1.7443 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 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 6 0 0 0 16 15 1 1 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 13 20 1 0 0 0 0 19 22 1 1 0 0 0 22 15 1 0 0 0 0 20 23 1 6 0 0 0 17 24 1 6 0 0 0 24 25 2 0 0 0 0 M END > <Name> Quinine > <MolecularFormula> C20H24N2O2 > <MolecularWeight> 324.42 > <ExactMass> 324.1838 > <HeavyAtoms> 24 > <Rings> 5 > <AromaticRings> 2 > <MolecularVolume> 303.26 > <RotatableBonds> 4 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 4 > <SLogP> 4.03 > <SMR> 96.52 > <TPSA> 45.59 > <Fsp3Carbons> 0.45 > <Sp3Carbons> 9 > <MolecularComplexity> 60 $$$$ Quinidine NPC 12051113412D 25 28 0 0 0 0 999 V2000 -3.6434 0.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9296 0.4895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2163 0.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4975 0.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7887 0.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7874 1.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4936 2.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2012 1.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0646 2.1233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6570 1.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6556 0.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0676 0.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0689 -0.3609 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7921 -0.7768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1475 -1.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4829 -2.0573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2158 -1.6783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2540 -0.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5611 -0.4218 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 0.7480 -0.8117 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7883 -1.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7878 -1.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7416 -0.0903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9106 -2.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6434 -1.7443 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 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 1 0 0 0 16 15 1 1 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 13 20 1 0 0 0 0 19 22 1 1 0 0 0 22 15 1 0 0 0 0 20 23 1 1 0 0 0 17 24 1 6 0 0 0 24 25 2 0 0 0 0 M END > <Name> Quinidine > <MolecularFormula> C20H24N2O2 > <MolecularWeight> 324.42 > <ExactMass> 324.1838 > <HeavyAtoms> 24 > <Rings> 5 > <AromaticRings> 2 > <MolecularVolume> 303.26 > <RotatableBonds> 4 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 4 > <SLogP> 4.03 > <SMR> 96.52 > <TPSA> 45.59 > <Fsp3Carbons> 0.45 > <Sp3Carbons> 9 > <MolecularComplexity> 60 $$$$ Rutin NPC 12051113412D 43 47 0 0 1 0 999 V2000 0.5982 3.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3126 2.7916 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3126 1.9666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0271 1.5541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0271 0.7291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3126 0.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3126 -0.5084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5982 -0.9209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5982 -1.7459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1163 -2.1584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8308 -1.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8308 -0.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5453 -0.5084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2597 -0.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9742 -0.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6887 -0.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4031 -0.5084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6887 -1.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9742 -2.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9742 -2.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2597 -1.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5453 -2.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5453 -2.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8308 -0.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1163 0.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1163 1.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8308 1.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8308 2.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5453 1.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2597 1.5541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5453 0.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3126 -2.1584 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3126 -2.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0271 -1.7459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7416 -2.1584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0271 -0.9209 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7416 -0.5084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7416 1.9666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4560 1.5541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7416 2.7916 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4560 3.2041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0271 3.2041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0271 4.0291 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 5 6 1 0 0 0 0 7 6 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 6 0 0 0 10 11 1 0 0 0 0 11 12 2 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 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 14 21 2 0 0 0 0 21 22 1 0 0 0 0 11 22 1 0 0 0 0 22 23 2 0 0 0 0 12 24 1 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 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 24 31 2 0 0 0 0 9 32 1 0 0 0 0 32 33 1 1 0 0 0 32 34 1 0 0 0 0 34 35 1 6 0 0 0 34 36 1 0 0 0 0 7 36 1 0 0 0 0 36 37 1 1 0 0 0 4 38 1 0 0 0 0 38 39 1 1 0 0 0 38 40 1 0 0 0 0 40 41 1 1 0 0 0 40 42 1 0 0 0 0 2 42 1 0 0 0 0 42 43 1 6 0 0 0 M END > <Name> Rutin > <MolecularFormula> C27H30O16 > <MolecularWeight> 610.52 > <ExactMass> 610.1534 > <HeavyAtoms> 43 > <Rings> 5 > <AromaticRings> 3 > <MolecularVolume> 500.68 > <RotatableBonds> 6 > <HydrogenBondDonors> 10 > <HydrogenBondAcceptors> 16 > <SLogP> 2.36 > <SMR> 145.91 > <TPSA> 273.57 > <Fsp3Carbons> 0.44 > <Sp3Carbons> 12 > <MolecularComplexity> 47 $$$$ Temocapril NPC 12051113412D 32 34 0 0 1 0 999 V2000 -2.0133 -1.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0133 -2.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2988 -2.6094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2988 -3.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0133 -3.8469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5844 -3.8469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1301 -3.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1301 -2.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8446 -2.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8446 -1.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5590 -0.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2735 -1.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2735 -2.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5590 -2.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5844 -4.6719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1301 -5.0844 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8117 -4.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6001 -4.8628 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9015 -5.6308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4890 -6.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6732 -6.4682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 -7.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9912 -7.8613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7480 -8.6497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7955 -7.6777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0684 -5.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6995 -6.2085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7242 -5.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2576 -5.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0210 -5.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9594 -6.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1579 -6.3942 0.0000 S 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 2 0 0 0 0 4 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 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 6 15 1 6 0 0 0 16 15 1 1 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 21 26 1 0 0 0 0 16 26 1 0 0 0 0 26 27 2 0 0 0 0 19 28 1 6 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 28 32 1 0 0 0 0 M END > <Name> Temocapril > <MolecularFormula> C23H28N2O5S2 > <MolecularWeight> 476.61 > <ExactMass> 476.1440 > <HeavyAtoms> 32 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 429.43 > <RotatableBonds> 11 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 7 > <SLogP> 4.68 > <SMR> 128.83 > <TPSA> 95.94 > <Fsp3Carbons> 0.43 > <Sp3Carbons> 10 > <MolecularComplexity> 68 $$$$ Sulpiride NPC 12051113412D 23 24 0 0 0 0 999 V2000 0.3896 -3.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2181 -3.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8312 -2.6164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6382 -2.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0507 -2.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4986 -1.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7450 -1.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0305 -1.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0305 -0.5584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6840 -0.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3985 -0.5584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6840 0.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0305 1.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0305 1.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6840 2.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3985 1.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3985 1.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1129 0.6791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8274 1.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7450 2.3291 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3325 3.0436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1575 1.6146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4594 2.7416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 14 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 2 0 0 0 0 M END > <Name> Sulpiride > <MolecularFormula> C15H23N3O4S > <MolecularWeight> 341.43 > <ExactMass> 341.1409 > <HeavyAtoms> 23 > <Rings> 2 > <AromaticRings> 1 > <MolecularVolume> 308.55 > <RotatableBonds> 6 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 7 > <SLogP> 2.78 > <SMR> 89.00 > <TPSA> 101.73 > <Fsp3Carbons> 0.53 > <Sp3Carbons> 8 > <MolecularComplexity> 82 $$$$ Desoximetasone NPC 12051113412D 29 32 0 0 0 0 999 V2000 2.4876 1.8848 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7877 2.3215 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2158 2.2726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4594 1.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0595 1.9337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8159 3.1460 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7814 1.5195 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2440 3.0971 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9912 1.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7312 0.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0313 1.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3596 2.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9776 2.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5441 3.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1160 3.5827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0369 3.3251 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2922 3.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4987 2.6414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3031 0.7214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3686 1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3185 4.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3232 2.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3968 1.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7878 4.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1309 4.2443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 0.7703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0694 5.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5184 2.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3041 1.4531 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 2 7 1 6 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 1 0 0 0 6 14 1 0 0 0 0 6 15 1 1 0 0 0 8 16 1 0 0 0 0 8 17 1 1 0 0 0 9 18 1 0 0 0 0 11 19 2 0 0 0 0 12 20 2 0 0 0 0 16 21 1 1 0 0 0 18 22 1 6 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 23 26 2 0 0 0 0 24 27 1 0 0 0 0 8 14 1 0 0 0 0 10 11 1 0 0 0 0 16 18 1 0 0 0 0 20 23 1 0 0 0 0 1 28 1 1 0 0 0 3 29 1 6 0 0 0 M END > <Name> Desoximetasone > <MolecularFormula> C22H29FO4 > <MolecularWeight> 376.46 > <ExactMass> 376.2050 > <HeavyAtoms> 27 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 370.39 > <RotatableBonds> 2 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 4 > <SLogP> 3.64 > <SMR> 100.00 > <TPSA> 74.60 > <Fsp3Carbons> 0.73 > <Sp3Carbons> 16 > <MolecularComplexity> 49 $$$$ Omeprazole NPC 12051113412D 24 26 0 0 0 0 999 V2000 4.7550 0.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0405 -0.2971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3260 0.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3260 0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6115 1.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8971 0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1125 1.1953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6275 0.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1125 -0.1396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8971 0.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6115 -0.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1975 0.5279 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6100 1.2423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6100 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4350 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8475 0.5279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6725 0.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0850 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9100 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6725 -0.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0850 -1.6155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9100 -1.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8475 -0.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4350 -1.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 2 0 0 0 0 10 11 1 0 0 0 0 3 11 2 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 15 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > <Name> Omeprazole > <MolecularFormula> C17H19N3O3S > <MolecularWeight> 345.42 > <ExactMass> 345.1147 > <HeavyAtoms> 24 > <Rings> 3 > <AromaticRings> 3 > <MolecularVolume> 292.28 > <RotatableBonds> 5 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 6 > <SLogP> 3.61 > <SMR> 93.09 > <TPSA> 77.10 > <Fsp3Carbons> 0.29 > <Sp3Carbons> 5 > <MolecularComplexity> 75 $$$$ Flumetasone NPC 12051113412D 31 34 0 0 1 0 999 V2000 3.0429 0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2179 0.1639 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7329 -0.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9483 -0.2486 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2339 -0.6611 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2339 -1.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4806 -1.8986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4806 -2.7236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1951 -1.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9096 -1.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6240 -1.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3385 -1.8986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6240 -0.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9096 -0.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1951 -0.6611 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1981 0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4806 -0.2486 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4226 -1.0715 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4806 0.5764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1951 0.9889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2339 0.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9483 0.5764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8896 1.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7329 0.8314 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4625 1.2166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7446 1.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4649 2.0586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0361 2.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0477 2.9038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9483 -1.0736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2339 0.1639 0.0000 H 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 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 6 0 0 0 7 9 1 0 0 0 0 9 10 2 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 2 0 0 0 0 14 15 1 0 0 0 0 9 15 1 0 0 0 0 15 16 1 1 0 0 0 15 17 1 0 0 0 0 5 17 1 0 0 0 0 17 18 1 6 0 0 0 17 19 1 0 0 0 0 19 20 1 1 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 4 22 1 0 0 0 0 22 23 1 1 0 0 0 22 24 1 0 0 0 0 2 24 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 1 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 4 30 1 6 0 0 0 5 31 1 1 0 0 0 M END > <Name> Flumetasone > <MolecularFormula> C22H28F2O5 > <MolecularWeight> 410.45 > <ExactMass> 410.1905 > <HeavyAtoms> 29 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 385.25 > <RotatableBonds> 2 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 5 > <SLogP> 3.27 > <SMR> 102.76 > <TPSA> 94.83 > <Fsp3Carbons> 0.73 > <Sp3Carbons> 16 > <MolecularComplexity> 50 $$$$ Framycetin NPC 12051113412D 42 45 0 0 1 0 999 V2000 -3.1472 -1.8911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8617 -1.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8617 -0.6536 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1472 -0.2411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1472 0.5839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4328 0.9964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7183 0.5839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6321 -0.2366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2452 -0.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0736 -1.5956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8251 -0.4081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4126 0.3063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4079 0.3926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8928 -0.2749 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5573 -1.0285 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2632 -1.1148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0422 -1.6960 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7066 -2.4496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8627 -1.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1982 -0.8561 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0187 -0.7698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7133 -0.1886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0489 0.5651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8693 0.6513 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3543 -0.0161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1747 0.0701 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6597 -0.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3241 -1.3510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5103 0.8238 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3308 0.9100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0254 1.4912 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3609 2.2449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2049 1.4050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7200 2.0724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9646 0.9194 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7931 1.7264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8617 0.9964 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8617 1.8214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5762 0.5839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2907 0.9964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5762 -0.2411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2907 -0.6536 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 1 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 1 0 0 0 7 6 1 1 0 0 0 7 8 1 0 0 0 0 8 9 1 6 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 6 0 0 0 14 13 1 1 0 0 0 14 15 1 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 17 18 1 1 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 14 22 1 0 0 0 0 22 23 1 6 0 0 0 24 23 1 6 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 1 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 6 0 0 0 29 31 1 0 0 0 0 31 32 1 1 0 0 0 31 33 1 0 0 0 0 24 33 1 0 0 0 0 33 34 1 6 0 0 0 12 35 1 0 0 0 0 7 35 1 0 0 0 0 35 36 1 1 0 0 0 5 37 1 0 0 0 0 37 38 1 1 0 0 0 37 39 1 0 0 0 0 39 40 1 6 0 0 0 39 41 1 0 0 0 0 3 41 1 0 0 0 0 41 42 1 1 0 0 0 M END > <Name> Framycetin > <MolecularFormula> C23H46N6O13 > <MolecularWeight> 614.64 > <ExactMass> 614.3123 > <HeavyAtoms> 42 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 537.29 > <RotatableBonds> 9 > <HydrogenBondDonors> 13 > <HydrogenBondAcceptors> 19 > <SLogP> -2.60 > <SMR> 149.55 > <TPSA> 359.32 > <Fsp3Carbons> 1.00 > <Sp3Carbons> 23 > <MolecularComplexity> 51 $$$$ Diflorasone NPC 12051113412D 31 34 0 0 0 0 999 V2000 3.2036 -3.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2036 -4.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9165 -5.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9165 -3.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6293 -3.9462 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6303 -4.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3422 -5.1819 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0575 -4.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3401 -3.5300 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0522 -3.9466 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0601 -2.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3409 -2.7073 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7722 -2.7161 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7615 -3.5370 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1788 -3.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1895 -2.7343 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4839 -2.3102 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4862 -5.1809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4794 -1.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1927 -1.0637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7618 -1.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0443 -1.4767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3352 -4.3549 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7535 -4.3591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3352 -6.0068 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.0227 -2.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7660 -1.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0443 -3.1202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6219 -2.2901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6219 -3.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5514 -1.8438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14 15 1 0 0 0 0 7 8 1 0 0 0 0 2 18 2 0 0 0 0 8 10 1 0 0 0 0 17 19 1 1 0 0 0 9 10 1 0 0 0 0 19 20 2 0 0 0 0 3 6 2 0 0 0 0 19 21 1 0 0 0 0 5 4 1 0 0 0 0 21 22 1 0 0 0 0 5 6 1 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 9 23 1 6 0 0 0 13 11 1 0 0 0 0 14 24 1 6 0 0 0 11 12 1 0 0 0 0 7 25 1 6 0 0 0 13 14 1 0 0 0 0 16 26 1 1 0 0 0 1 2 1 0 0 0 0 13 27 1 1 0 0 0 1 4 2 0 0 0 0 10 28 1 1 0 0 0 2 3 1 0 0 0 0 12 29 1 1 0 0 0 5 9 1 0 0 0 0 5 30 1 1 0 0 0 6 7 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 13 1 0 0 0 0 17 31 1 6 0 0 0 M END > <Name> Diflorasone > <MolecularFormula> C22H28F2O5 > <MolecularWeight> 410.45 > <ExactMass> 410.1905 > <HeavyAtoms> 29 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 385.25 > <RotatableBonds> 2 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 5 > <SLogP> 3.27 > <SMR> 102.76 > <TPSA> 94.83 > <Fsp3Carbons> 0.73 > <Sp3Carbons> 16 > <MolecularComplexity> 50 $$$$ Glybuthiazol NPC 12051113412D 20 21 0 0 0 0 999 V2000 -0.0382 -2.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8228 -2.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6075 -2.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0778 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5679 -1.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 -1.6785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 -0.8535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5679 -0.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8228 0.1860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 0.7991 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8839 1.3512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3423 0.2471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2812 1.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0882 1.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6402 1.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3853 2.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9373 3.2515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5783 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0263 2.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0528 -1.2660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 13 19 2 0 0 0 0 8 20 1 0 0 0 0 5 20 1 0 0 0 0 M END > <Name> Glybuthiazol > <MolecularFormula> C12H16N4O2S2 > <MolecularWeight> 312.41 > <ExactMass> 312.0715 > <HeavyAtoms> 20 > <Rings> 2 > <AromaticRings> 2 > <MolecularVolume> 255.04 > <RotatableBonds> 3 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 6 > <SLogP> 3.30 > <SMR> 80.32 > <TPSA> 97.97 > <Fsp3Carbons> 0.33 > <Sp3Carbons> 4 > <MolecularComplexity> 67 $$$$ Tipranavir NPC 12051113412D 42 45 0 0 0 0 999 V2000 1.0188 -3.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0188 -4.2546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7323 -4.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4458 -4.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4458 -3.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7323 -3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3048 -4.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4091 -4.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1231 -4.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0188 -5.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3048 -5.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3048 -6.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8377 -4.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5512 -4.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5506 -5.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8306 -5.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1201 -5.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7323 -2.1837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1611 -4.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1565 -3.0187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8705 -3.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1565 -2.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -1.7829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 -4.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5799 -4.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2959 -4.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2941 -3.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5805 -3.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0041 -3.0145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7181 -3.4238 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4321 -3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1465 -3.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8600 -3.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8595 -2.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1395 -1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4290 -2.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5698 -1.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2901 -2.1718 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.5610 -0.9394 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.7827 -2.5636 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1294 -4.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3026 -4.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 10 1 0 0 0 0 20 21 1 0 0 0 0 3 4 1 0 0 0 0 20 22 1 6 0 0 0 10 11 1 0 0 0 0 22 23 1 0 0 0 0 4 5 2 0 0 0 0 21 24 2 0 0 0 0 11 12 1 0 0 0 0 24 25 1 0 0 0 0 5 6 1 0 0 0 0 25 26 2 0 0 0 0 9 13 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 21 1 0 0 0 0 13 14 1 0 0 0 0 27 29 1 0 0 0 0 2 7 1 1 0 0 0 29 30 1 0 0 0 0 14 15 2 0 0 0 0 30 31 1 0 0 0 0 1 2 1 0 0 0 0 31 32 2 0 0 0 0 15 16 1 0 0 0 0 32 33 1 0 0 0 0 7 8 1 0 0 0 0 33 34 2 0 0 0 0 16 17 2 0 0 0 0 34 35 1 0 0 0 0 17 9 1 0 0 0 0 35 36 2 0 0 0 0 36 31 1 0 0 0 0 1 6 1 0 0 0 0 34 37 1 0 0 0 0 6 18 2 0 0 0 0 37 38 1 0 0 0 0 8 9 1 0 0 0 0 37 39 1 0 0 0 0 4 19 1 0 0 0 0 37 40 1 0 0 0 0 2 3 1 0 0 0 0 30 41 2 0 0 0 0 5 20 1 0 0 0 0 30 42 2 0 0 0 0 M END > <Name> Tipranavir > <MolecularFormula> C31H33F3N2O5S > <MolecularWeight> 602.66 > <ExactMass> 602.2062 > <HeavyAtoms> 42 > <Rings> 4 > <AromaticRings> 3 > <MolecularVolume> 536.35 > <RotatableBonds> 11 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 7 > <SLogP> 8.69 > <SMR> 152.84 > <TPSA> 107.66 > <Fsp3Carbons> 0.35 > <Sp3Carbons> 11 > <MolecularComplexity> 85 $$$$ Ertapenem NPC 12051113412D 33 36 0 0 1 0 999 V2000 4.8286 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0317 -0.1915 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8182 0.6054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4483 -0.7748 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6233 -0.7748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8387 -0.5199 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5838 0.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3538 -1.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5288 -1.1873 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1163 -0.4729 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4519 0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1612 0.8329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8757 0.4204 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7042 -0.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6294 0.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2968 0.2710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7156 1.5764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4693 1.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5555 2.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3092 3.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9767 2.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8904 1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1367 1.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5579 1.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4716 0.4572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3115 1.6132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8387 -1.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6233 -1.5998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4483 -1.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0317 -2.1832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5838 -2.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1358 -3.2525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7768 -2.8109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 6 0 0 0 4 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 6 7 1 6 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 10 9 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 12 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 13 15 1 1 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 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 22 23 1 0 0 0 0 18 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 8 27 2 0 0 0 0 27 28 1 0 0 0 0 5 28 1 0 0 0 0 28 29 1 0 0 0 0 4 29 1 1 0 0 0 29 30 2 0 0 0 0 27 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 M END > <Name> Ertapenem > <MolecularFormula> C22H25N3O7S > <MolecularWeight> 475.51 > <ExactMass> 475.1413 > <HeavyAtoms> 33 > <Rings> 4 > <AromaticRings> 1 > <MolecularVolume> 420.74 > <RotatableBonds> 7 > <HydrogenBondDonors> 5 > <HydrogenBondAcceptors> 10 > <SLogP> 2.37 > <SMR> 121.99 > <TPSA> 156.27 > <Fsp3Carbons> 0.45 > <Sp3Carbons> 10 > <MolecularComplexity> 70 $$$$ Clinolamide NPC 12051113412D 26 26 0 0 0 0 999 V2000 -2.5042 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5042 -1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7921 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0801 -1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0801 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7921 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 -0.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3375 -1.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 -0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 -0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0417 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8667 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5792 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2917 -0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1167 -0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8292 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5417 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2542 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9667 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6792 -0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 5 7 1 0 0 0 0 14 15 1 0 0 0 0 1 2 1 0 0 0 0 15 16 1 0 0 0 0 7 8 1 0 0 0 0 16 17 1 0 0 0 0 1 6 1 0 0 0 0 17 18 2 0 0 0 0 8 9 2 0 0 0 0 18 19 1 0 0 0 0 2 3 1 0 0 0 0 19 20 1 0 0 0 0 8 10 1 0 0 0 0 20 21 2 0 0 0 0 3 4 1 0 0 0 0 21 22 1 0 0 0 0 10 11 1 0 0 0 0 22 23 1 0 0 0 0 4 5 1 0 0 0 0 23 24 1 0 0 0 0 11 12 1 0 0 0 0 24 25 1 0 0 0 0 5 6 1 0 0 0 0 25 26 1 0 0 0 0 M END > <Name> Clinolamide > <MolecularFormula> C24H43NO > <MolecularWeight> 361.60 > <ExactMass> 361.3345 > <HeavyAtoms> 26 > <Rings> 1 > <AromaticRings> 0 > <MolecularVolume> 423.27 > <RotatableBonds> 15 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 2 > <SLogP> 7.54 > <SMR> 114.89 > <TPSA> 29.10 > <Fsp3Carbons> 0.79 > <Sp3Carbons> 19 > <MolecularComplexity> 42 $$$$ Mazaticol NPC 12051113412D 27 30 0 0 1 0 999 V2000 2.1468 0.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7132 -0.1214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1634 -0.5574 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2444 -0.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1175 -1.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6220 -0.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1699 -1.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7445 -1.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 -0.9250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6290 -1.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8127 -2.0914 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2248 -1.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 -2.7066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1152 -3.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5355 -4.0687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8798 -3.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1897 -3.1069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6443 -4.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8430 -4.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6659 -5.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9759 -4.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3445 -3.7450 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5698 -4.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2309 -4.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2894 -5.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4752 -5.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0062 -5.3362 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 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 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 2 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 3 12 1 0 0 0 0 11 13 1 6 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 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 18 22 1 0 0 0 0 16 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 23 27 1 0 0 0 0 M END > <Name> Mazaticol > <MolecularFormula> C21H27NO3S2 > <MolecularWeight> 405.57 > <ExactMass> 405.1432 > <HeavyAtoms> 27 > <Rings> 4 > <AromaticRings> 2 > <MolecularVolume> 361.81 > <RotatableBonds> 5 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 4 > <SLogP> 5.10 > <SMR> 110.64 > <TPSA> 49.77 > <Fsp3Carbons> 0.57 > <Sp3Carbons> 12 > <MolecularComplexity> 62 $$$$ Loperamide NPC 12051113412D 35 38 0 0 1 0 999 V2000 2.1037 -2.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8911 -1.4701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7045 -1.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1679 -1.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4748 -0.2812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3926 -1.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3423 -0.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3943 -0.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8558 0.5283 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4821 -0.0179 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.1294 0.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1063 1.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8054 2.1881 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4033 2.7617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5338 1.7912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5593 0.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3145 2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5101 2.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9763 3.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6215 4.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0810 4.9090 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2023 4.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6680 3.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4390 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0448 -0.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8377 -1.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0233 -2.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4243 -2.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6362 -2.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3423 -2.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2077 -2.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0522 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8584 -3.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4069 -3.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1419 -2.3802 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 2 0 0 0 0 4 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 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 9 16 1 0 0 0 0 13 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 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 17 23 2 0 0 0 0 6 24 1 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 24 29 2 0 0 0 0 6 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 30 35 2 0 0 0 0 M CHG 2 9 1 10 -1 M END > <Name> Loperamide > <MolecularFormula> C29H33ClN2O3 > <MolecularWeight> 493.04 > <ExactMass> 492.2180 > <HeavyAtoms> 35 > <Rings> 4 > <AromaticRings> 3 > <MolecularVolume> 465.30 > <RotatableBonds> 7 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 5 > <SLogP> 5.95 > <SMR> 141.26 > <TPSA> 63.60 > <Fsp3Carbons> 0.34 > <Sp3Carbons> 10 > <MolecularComplexity> 74 $$$$ Cefazolin NPC 12051113412D 31 34 0 0 0 0 999 V2000 -0.2481 0.0635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2481 -0.7615 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4664 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0731 0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0731 -0.7615 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4664 -1.1740 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6564 0.6469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6564 -1.3448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 -0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8953 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4533 -1.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6098 0.0635 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0367 -1.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6669 -0.3344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3243 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8336 -1.5011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0780 0.1405 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4105 1.2965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1292 -0.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4747 -2.0203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6300 0.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2175 1.4680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9531 -0.7741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1666 -1.5710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4505 0.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4616 -1.5583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8353 -0.4457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4664 1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2481 1.7135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 1.7135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 29 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 6 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 4 5 1 0 0 0 0 7 10 1 0 0 0 0 22 23 2 0 0 0 0 24 25 1 0 0 0 0 2 27 1 1 0 0 0 5 28 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 29 30 2 0 0 0 0 29 31 1 0 0 0 0 M END > <Name> Cefazolin > <MolecularFormula> C14H14N8O4S3 > <MolecularWeight> 454.51 > <ExactMass> 454.0300 > <HeavyAtoms> 29 > <Rings> 4 > <AromaticRings> 2 > <MolecularVolume> 337.09 > <RotatableBonds> 7 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 12 > <SLogP> 0.51 > <SMR> 104.88 > <TPSA> 156.09 > <Fsp3Carbons> 0.43 > <Sp3Carbons> 6 > <MolecularComplexity> 77 $$$$ Norgestimate NPC 12051113412D 31 34 0 0 0 0 999 V2000 4.7174 -0.7464 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5043 -0.4888 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7174 -1.5438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0011 -0.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7103 0.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9771 -1.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5043 0.3122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3577 -0.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0011 -1.9531 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5043 -1.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3166 -0.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1352 0.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5245 1.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1766 0.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3166 -1.5438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0011 -2.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3589 1.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8003 1.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6003 -1.9531 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3166 -3.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6003 -2.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8840 -1.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8840 -3.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1677 -1.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1677 -2.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4725 -3.1917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2438 -2.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7103 -2.3096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3166 -2.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5923 -1.1085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9951 -1.1085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 1 0 0 0 2 8 1 6 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 3 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 6 10 1 0 0 0 0 11 15 1 0 0 0 0 20 21 1 0 0 0 0 24 25 1 0 0 0 0 3 28 1 6 0 0 0 15 29 1 6 0 0 0 19 30 1 1 0 0 0 1 2 1 0 0 0 0 9 31 1 1 0 0 0 M END > <Name> Norgestimate > <MolecularFormula> C23H31NO3 > <MolecularWeight> 369.50 > <ExactMass> 369.2304 > <HeavyAtoms> 27 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 381.19 > <RotatableBonds> 3 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 4 > <SLogP> 5.17 > <SMR> 104.63 > <TPSA> 58.89 > <Fsp3Carbons> 0.74 > <Sp3Carbons> 17 > <MolecularComplexity> 56 $$$$ Dronabinol NPC 12051113412D 25 27 0 0 0 0 999 V2000 -1.1793 -0.2414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4586 0.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1793 -1.0654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8930 0.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2448 -0.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4586 0.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4586 -1.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8930 -1.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6068 -0.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2448 -1.0654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9690 0.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2448 1.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1793 1.4102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9223 -2.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0655 -2.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6068 -1.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3171 0.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9690 0.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6828 1.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3931 0.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1033 1.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8206 1.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5309 1.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1793 0.5483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2172 -1.7930 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 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 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 11 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 7 10 1 0 0 0 0 9 16 1 0 0 0 0 12 18 1 0 0 0 0 1 24 1 6 0 0 0 3 25 1 1 0 0 0 M END > <Name> Dronabinol > <MolecularFormula> C21H30O2 > <MolecularWeight> 314.46 > <ExactMass> 314.2246 > <HeavyAtoms> 23 > <Rings> 3 > <AromaticRings> 1 > <MolecularVolume> 330.90 > <RotatableBonds> 4 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 2 > <SLogP> 6.02 > <SMR> 95.78 > <TPSA> 31.53 > <Fsp3Carbons> 0.62 > <Sp3Carbons> 13 > <MolecularComplexity> 45 $$$$ Cephalothin NPC 12051113412D 28 30 0 0 0 0 999 V2000 0.5107 -0.1218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5107 -0.9349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2177 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3143 -0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3143 -0.9349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2177 -1.3552 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9091 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2177 1.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8839 0.4674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1666 -1.1274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9208 -0.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6278 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9208 1.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5107 1.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9286 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3192 -0.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6908 -1.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9286 0.0668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0419 0.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2485 -0.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0656 1.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7569 -0.1532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0459 -0.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2485 0.2946 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5566 -0.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0459 0.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5224 -1.6183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3181 -1.7125 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 6 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 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 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 4 5 1 0 0 0 0 7 11 1 0 0 0 0 25 26 2 0 0 0 0 2 27 1 1 0 0 0 5 28 1 1 0 0 0 M END > <Name> Cephalothin > <MolecularFormula> C16H16N2O6S2 > <MolecularWeight> 396.44 > <ExactMass> 396.0450 > <HeavyAtoms> 26 > <Rings> 3 > <AromaticRings> 1 > <MolecularVolume> 330.66 > <RotatableBonds> 7 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 8 > <SLogP> 1.73 > <SMR> 96.34 > <TPSA> 113.01 > <Fsp3Carbons> 0.38 > <Sp3Carbons> 6 > <MolecularComplexity> 64 $$$$ Dienogest NPC 12051113412D 25 28 0 0 1 0 999 V2000 0.7257 1.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7845 0.7025 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0700 1.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6445 0.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6445 -0.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3589 -0.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0734 -0.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7879 -0.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7879 -1.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5023 -1.7725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0734 -1.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3589 -1.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6445 -1.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0700 -1.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0700 -0.5350 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7845 -0.1225 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5691 -0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0540 0.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5691 0.9575 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5808 1.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0445 1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8661 1.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6878 1.4825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0700 0.2900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7845 -0.9475 0.0000 H 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 0 0 0 0 5 6 2 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 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 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 15 5 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 1 0 0 0 19 21 1 6 0 0 0 21 22 1 0 0 0 0 22 23 3 0 0 0 0 15 24 1 1 0 0 0 16 25 1 6 0 0 0 M END > <Name> Dienogest > <MolecularFormula> C20H25NO2 > <MolecularWeight> 311.42 > <ExactMass> 311.1885 > <HeavyAtoms> 23 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 320.50 > <RotatableBonds> 1 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 3 > <SLogP> 4.12 > <SMR> 87.83 > <TPSA> 61.09 > <Fsp3Carbons> 0.70 > <Sp3Carbons> 14 > <MolecularComplexity> 46 $$$$ Icometasone enbutate NPC 12051113412D 39 42 0 0 0 0 999 V2000 3.1378 -0.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8504 -0.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5630 -0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5295 -2.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5295 -3.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8173 -3.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8173 -2.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1052 -2.6461 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1042 -3.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3930 -3.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3215 -3.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3951 -2.2303 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3162 -2.6466 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3240 -1.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3943 -1.4085 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0354 -1.4174 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0248 -2.2419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4485 -2.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4591 -1.4357 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7503 -1.0096 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2462 -3.8796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7460 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0293 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3125 -0.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4042 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1209 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 1.0584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4586 0.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0168 -3.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0293 -0.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1126 -0.9918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3083 -1.8210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1126 -1.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4000 -3.0545 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1712 -1.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8462 -1.4044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2756 -0.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9882 -0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3943 -0.5835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 16 1 0 0 0 0 17 18 1 0 0 0 0 8 12 1 0 0 0 0 5 21 2 0 0 0 0 9 10 1 0 0 0 0 20 22 1 1 0 0 0 10 11 1 0 0 0 0 22 23 1 0 0 0 0 11 13 1 0 0 0 0 23 24 1 0 0 0 0 12 13 1 0 0 0 0 24 25 1 0 0 0 0 4 7 2 0 0 0 0 25 26 1 0 0 0 0 5 6 1 0 0 0 0 25 27 2 0 0 0 0 6 9 2 0 0 0 0 22 28 2 0 0 0 0 8 7 1 0 0 0 0 17 29 1 6 0 0 0 20 1 1 6 0 0 0 12 15 1 0 0 0 0 16 30 1 1 0 0 0 13 17 1 0 0 0 0 15 31 1 1 0 0 0 16 14 1 0 0 0 0 13 32 1 1 0 0 0 14 15 1 0 0 0 0 8 33 1 1 0 0 0 16 17 1 0 0 0 0 12 34 1 6 0 0 0 8 9 1 0 0 0 0 19 35 1 6 0 0 0 1 2 1 0 0 0 0 2 36 2 0 0 0 0 3 37 1 0 0 0 0 2 3 1 0 0 0 0 37 38 1 0 0 0 0 15 39 1 6 0 0 0 M END > <Name> Icometasone enbutate > <MolecularFormula> C28H37ClO7 > <MolecularWeight> 521.04 > <ExactMass> 520.2228 > <HeavyAtoms> 36 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 504.42 > <RotatableBonds> 8 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 7 > <SLogP> 5.23 > <SMR> 135.04 > <TPSA> 106.97 > <Fsp3Carbons> 0.71 > <Sp3Carbons> 20 > <MolecularComplexity> 51 $$$$ Nafcillin NPC 12051113412D 32 35 0 0 0 0 999 V2000 1.6926 0.7534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6926 -0.0826 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4838 1.0080 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8566 0.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8566 -0.0826 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4838 -0.3302 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9758 0.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1753 1.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2684 1.3520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0034 0.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6741 0.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6431 -0.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9516 2.3015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9940 1.5034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7948 -0.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6272 -0.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3819 -1.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0263 0.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0263 -1.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8347 0.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6272 0.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8347 -1.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6134 -2.0779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2407 -0.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2407 0.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0263 1.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0263 -2.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8347 1.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6134 -3.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6926 -0.9116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9024 1.5894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7053 -0.9013 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 1 0 0 0 4 9 2 0 0 0 0 5 10 1 6 0 0 0 7 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 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 2 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 20 25 2 0 0 0 0 21 26 1 0 0 0 0 23 27 1 0 0 0 0 25 28 1 0 0 0 0 27 29 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 22 24 2 0 0 0 0 26 28 2 0 0 0 0 2 30 1 1 0 0 0 3 31 1 6 0 0 0 5 32 1 1 0 0 0 M END > <Name> Nafcillin > <MolecularFormula> C21H22N2O5S > <MolecularWeight> 414.47 > <ExactMass> 414.1249 > <HeavyAtoms> 29 > <Rings> 4 > <AromaticRings> 2 > <MolecularVolume> 363.96 > <RotatableBonds> 5 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 7 > <SLogP> 3.91 > <SMR> 112.64 > <TPSA> 95.94 > <Fsp3Carbons> 0.38 > <Sp3Carbons> 8 > <MolecularComplexity> 70 $$$$ Ertiprotafib NPC 12051113412D 36 40 0 0 0 0 999 V2000 1.5414 -2.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2559 -1.9697 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2559 -1.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5414 -3.2072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8269 -1.9697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5414 -0.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8269 -1.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1125 -0.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1125 0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8269 0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5414 0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9703 -2.3822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6848 -1.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6848 -1.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3993 -0.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1137 -1.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1137 -1.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3992 -2.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3992 -3.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9703 -0.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2572 -0.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5426 -1.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7142 -1.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5347 -2.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8702 -1.2842 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2572 0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8282 -0.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8282 0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1137 0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1137 1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8282 1.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5426 1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5426 0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1622 -2.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9472 -2.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9716 0.5053 0.0000 Br 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 1 4 2 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 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 6 11 2 0 0 0 0 3 6 1 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 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 12 13 1 0 0 0 0 18 19 1 0 0 0 0 14 20 1 0 0 0 0 21 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 21 25 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 26 33 1 0 0 0 0 28 33 1 0 0 0 0 21 26 2 0 0 0 0 22 27 2 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 26 36 1 0 0 0 0 16 27 1 0 0 0 0 2 12 1 1 0 0 0 M END > <Name> Ertiprotafib > <MolecularFormula> C31H27BrO3S > <MolecularWeight> 559.51 > <ExactMass> 558.0864 > <HeavyAtoms> 36 > <Rings> 5 > <AromaticRings> 5 > <MolecularVolume> 458.40 > <RotatableBonds> 6 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 3 > <SLogP> 9.08 > <SMR> 154.12 > <TPSA> 46.53 > <Fsp3Carbons> 0.19 > <Sp3Carbons> 6 > <MolecularComplexity> 51 $$$$ Pifarnine NPC 12051113412D 31 33 0 0 0 0 999 V2000 14.7838 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0693 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0693 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3549 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6404 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9259 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2115 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2115 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4970 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7825 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0681 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3536 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3536 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6391 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9246 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2102 1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2102 1.9354 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 2 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 7 9 2 0 0 0 0 9 10 1 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 12 14 2 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 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 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 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 24 28 1 0 0 0 0 28 29 2 0 0 0 0 21 29 1 0 0 0 0 19 30 1 0 0 0 0 30 31 1 0 0 0 0 16 31 1 0 0 0 0 M END > <Name> Pifarnine > <MolecularFormula> C27H40N2O2 > <MolecularWeight> 424.62 > <ExactMass> 424.3090 > <HeavyAtoms> 31 > <Rings> 3 > <AromaticRings> 1 > <MolecularVolume> 451.42 > <RotatableBonds> 10 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 4 > <SLogP> 7.38 > <SMR> 132.15 > <TPSA> 29.08 > <Fsp3Carbons> 0.56 > <Sp3Carbons> 15 > <MolecularComplexity> 56 $$$$ Amrubicin NPC 12051113412D 35 39 0 0 1 0 999 V2000 1.0488 -3.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3309 -3.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8006 -2.3988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8612 -2.1123 0.0000 N 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 2.8579 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 O 0 0 0 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 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 O 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 4 2 1 6 0 0 0 4 5 1 1 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 1 0 0 0 9 8 1 1 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 9 16 1 0 0 0 0 7 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 4 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 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 25 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 22 33 1 0 0 0 0 33 34 2 0 0 0 0 17 34 1 0 0 0 0 34 35 1 0 0 0 0 M END > <Name> Amrubicin > <MolecularFormula> C25H25NO9 > <MolecularWeight> 483.47 > <ExactMass> 483.1529 > <HeavyAtoms> 35 > <Rings> 5 > <AromaticRings> 2 > <MolecularVolume> 423.81 > <RotatableBonds> 3 > <HydrogenBondDonors> 5 > <HydrogenBondAcceptors> 10 > <SLogP> 2.06 > <SMR> 121.73 > <TPSA> 178.68 > <Fsp3Carbons> 0.40 > <Sp3Carbons> 10 > <MolecularComplexity> 63 $$$$ Aceneuramic NPC 12051113412D 21 21 0 0 0 0 999 V2000 0.2623 0.0103 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1622 -0.6971 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1484 0.7281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0869 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9869 -0.6902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2416 -1.4181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9731 0.7350 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5079 0.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4942 -0.7177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3871 0.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4078 -1.4010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1829 -2.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9800 1.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8012 0.7419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3326 0.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 1.4320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2209 -2.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0076 -2.1186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2692 1.9842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6978 1.9703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7536 1.4113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 1 0 0 0 6 12 1 0 0 0 0 7 13 1 1 0 0 0 7 14 1 6 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 13 20 2 0 0 0 0 15 21 1 0 0 0 0 7 10 1 0 0 0 0 M END > <Name> Aceneuramic > <MolecularFormula> C11H19NO9 > <MolecularWeight> 309.27 > <ExactMass> 309.1060 > <HeavyAtoms> 21 > <Rings> 1 > <AromaticRings> 0 > <MolecularVolume> 271.33 > <RotatableBonds> 5 > <HydrogenBondDonors> 7 > <HydrogenBondAcceptors> 10 > <SLogP> -1.87 > <SMR> 68.35 > <TPSA> 178.85 > <Fsp3Carbons> 0.82 > <Sp3Carbons> 9 > <MolecularComplexity> 53 $$$$ Mibolerone NPC 12051113412D 26 29 0 0 0 0 999 V2000 0.3112 -0.2626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0248 0.1513 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4025 0.1513 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3112 -1.0904 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0248 0.9677 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8184 -0.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1104 -0.2626 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4025 0.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4025 -1.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0248 -1.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 1.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8184 1.2275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0334 1.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2980 0.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1104 -1.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8297 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6405 1.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8969 2.0195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8297 -1.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5549 -0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5549 -1.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2628 -1.5043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3739 -0.4967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1104 0.5624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 0.5624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0248 -0.6737 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 4 10 1 6 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 1 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 12 17 1 6 0 0 0 12 18 1 1 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 8 11 1 0 0 0 0 9 15 1 0 0 0 0 12 14 1 0 0 0 0 20 21 1 0 0 0 0 3 23 1 6 0 0 0 7 24 1 1 0 0 0 1 25 1 1 0 0 0 2 26 1 6 0 0 0 M END > <Name> Mibolerone > <MolecularFormula> C20H30O2 > <MolecularWeight> 302.45 > <ExactMass> 302.2246 > <HeavyAtoms> 22 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 317.42 > <RotatableBonds> 0 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 2 > <SLogP> 4.41 > <SMR> 87.78 > <TPSA> 37.30 > <Fsp3Carbons> 0.85 > <Sp3Carbons> 17 > <MolecularComplexity> 41 $$$$ Azlocillin NPC 12051113412D 34 37 0 0 0 0 999 V2000 2.1861 -0.3564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1861 0.4366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6242 -0.3564 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2295 -0.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2295 0.4366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9148 0.8860 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 0.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3016 -0.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8924 -0.7897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2536 0.4238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 0.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 1.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3016 -1.5119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9533 -0.4012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4719 0.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2006 0.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4847 1.5537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2134 -0.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9357 0.8860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9261 -0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4847 -0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6548 0.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9261 -1.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4847 -1.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2487 0.4238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6548 -0.4751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2134 -2.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7269 1.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7269 -0.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4236 1.0722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2390 1.6789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4236 -0.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1604 1.2616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2295 1.2616 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 6 0 0 0 4 9 2 0 0 0 0 5 10 1 1 0 0 0 7 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 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 32 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 24 27 2 0 0 0 0 30 32 1 0 0 0 0 2 33 1 6 0 0 0 5 34 1 6 0 0 0 M END > <Name> Azlocillin > <MolecularFormula> C20H23N5O6S > <MolecularWeight> 461.49 > <ExactMass> 461.1369 > <HeavyAtoms> 32 > <Rings> 4 > <AromaticRings> 1 > <MolecularVolume> 399.35 > <RotatableBonds> 7 > <HydrogenBondDonors> 4 > <HydrogenBondAcceptors> 11 > <SLogP> 1.81 > <SMR> 116.51 > <TPSA> 148.15 > <Fsp3Carbons> 0.45 > <Sp3Carbons> 9 > <MolecularComplexity> 76 $$$$ Talampicillin NPC 12051113412D 34 38 0 0 1 0 999 V2000 0.9199 -4.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3068 -3.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9199 -3.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1781 -4.4410 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9628 -4.1861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7878 -4.1861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3711 -4.7695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1680 -4.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3815 -3.7590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7514 -5.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5378 -5.9362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5483 -4.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1316 -5.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9285 -5.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1420 -4.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5587 -3.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7618 -4.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7878 -3.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3711 -2.7777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9628 -3.3611 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.1781 -3.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 -2.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4752 -1.7084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 0.7541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 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 6 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 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 16 17 2 0 0 0 0 12 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 5 20 1 6 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 25 34 1 0 0 0 0 29 34 1 0 0 0 0 M END > <Name> Talampicillin > <MolecularFormula> C24H23N3O6S > <MolecularWeight> 481.52 > <ExactMass> 481.1308 > <HeavyAtoms> 34 > <Rings> 5 > <AromaticRings> 2 > <MolecularVolume> 418.01 > <RotatableBonds> 6 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 9 > <SLogP> 2.79 > <SMR> 124.13 > <TPSA> 130.10 > <Fsp3Carbons> 0.33 > <Sp3Carbons> 8 > <MolecularComplexity> 62 $$$$ Carfecillin NPC 12051113412D 32 35 0 0 1 0 999 V2000 -4.2838 2.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8344 1.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5695 1.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1933 2.2345 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5014 1.7852 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7045 1.5717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9900 1.9842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2755 1.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2755 0.7467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4389 1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1534 1.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1534 0.7467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8679 1.9842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5823 1.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2968 1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0113 1.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0113 0.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2968 0.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5823 0.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4389 2.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2755 3.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2755 4.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4389 4.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1534 4.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1534 3.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9180 0.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5055 0.0603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7149 0.9883 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.5388 0.9451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9881 0.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8120 0.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6136 -0.4819 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 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 6 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 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 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 10 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 6 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 5 28 1 6 0 0 0 28 29 1 0 0 0 0 2 29 1 0 0 0 0 29 30 1 1 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 M END > <Name> Carfecillin > <MolecularFormula> C23H22N2O6S > <MolecularWeight> 454.50 > <ExactMass> 454.1199 > <HeavyAtoms> 32 > <Rings> 4 > <AromaticRings> 2 > <MolecularVolume> 402.07 > <RotatableBonds> 7 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 8 > <SLogP> 3.15 > <SMR> 118.97 > <TPSA> 113.01 > <Fsp3Carbons> 0.30 > <Sp3Carbons> 7 > <MolecularComplexity> 63 $$$$ Medrogestone NPC 12051113412D 28 31 0 0 0 0 999 V2000 0.2249 -0.6087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9205 -0.2159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4647 -0.1559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2249 -1.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9205 0.5727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3028 -0.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1603 -0.6087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4647 0.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4437 -1.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6072 1.0014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2309 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9205 1.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3028 0.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1603 -1.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8469 -0.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1603 0.3538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4437 -2.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5882 1.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8065 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8469 -1.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5425 -0.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3931 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9200 2.4209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5425 -1.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2472 -1.8380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2249 0.2163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 -1.0128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4647 -0.9809 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 2 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 9 17 1 0 0 0 0 10 18 1 1 0 0 0 10 19 1 6 0 0 0 14 20 2 0 0 0 0 15 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 20 24 1 0 0 0 0 24 25 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 21 24 1 0 0 0 0 1 26 1 1 0 0 0 2 27 1 6 0 0 0 3 28 1 6 0 0 0 M END > <Name> Medrogestone > <MolecularFormula> C23H32O2 > <MolecularWeight> 340.50 > <ExactMass> 340.2402 > <HeavyAtoms> 25 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 364.04 > <RotatableBonds> 1 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 2 > <SLogP> 5.28 > <SMR> 100.02 > <TPSA> 34.14 > <Fsp3Carbons> 0.74 > <Sp3Carbons> 17 > <MolecularComplexity> 34 $$$$ Megestrol NPC 12051113412D 25 28 0 0 1 0 999 V2000 1.7243 -2.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2561 -2.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9758 -3.4106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0683 -2.4895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1278 -3.3123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8390 -1.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5218 -1.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1731 -1.7404 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9853 -1.5952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2655 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0777 -0.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 0.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6095 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4216 -1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9534 -1.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7655 -1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6731 -2.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8610 -2.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -2.0807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0489 -2.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5171 -2.2259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2368 -3.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4247 -3.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8928 -2.5163 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5330 -3.2587 0.0000 C 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 4 2 1 1 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 8 7 1 1 0 0 0 8 9 1 0 0 0 0 9 10 1 6 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 13 19 1 0 0 0 0 19 20 1 1 0 0 0 19 21 1 0 0 0 0 9 21 1 0 0 0 0 21 22 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 4 24 1 0 0 0 0 8 24 1 0 0 0 0 24 25 1 1 0 0 0 M END > <Name> Megestrol > <MolecularFormula> C22H30O3 > <MolecularWeight> 342.47 > <ExactMass> 342.2195 > <HeavyAtoms> 25 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 355.53 > <RotatableBonds> 1 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 3 > <SLogP> 4.29 > <SMR> 97.38 > <TPSA> 54.37 > <Fsp3Carbons> 0.73 > <Sp3Carbons> 16 > <MolecularComplexity> 42 $$$$ Hydrocortisone valerate NPC 12051113412D 35 38 0 0 0 0 999 V2000 0.9278 0.6033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1537 0.3443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4116 -0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 1.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8290 1.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1537 -0.4696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5693 0.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0411 1.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9278 -0.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3509 0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3263 1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0463 1.7800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5693 -0.8823 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2722 0.3443 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0738 1.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3509 -0.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1242 2.7778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2722 -0.4696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5693 -1.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9923 0.7570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7853 0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9923 -0.8823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2722 -2.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5054 1.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9923 -1.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7038 -0.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9923 -0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2198 0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7038 -2.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4182 -0.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4182 -1.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1383 -2.1204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3672 -1.2665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2722 -1.2946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5693 -0.0573 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 6 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 1 0 0 0 3 9 1 0 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 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 1 0 0 0 15 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 1 0 0 0 24 28 1 0 0 0 0 25 29 2 0 0 0 0 26 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 6 9 1 0 0 0 0 18 14 1 0 0 0 0 23 25 1 0 0 0 0 30 31 1 0 0 0 0 6 33 1 6 0 0 0 18 34 1 6 0 0 0 13 35 1 1 0 0 0 M END > <Name> Hydrocortisone valerate > <MolecularFormula> C26H38O6 > <MolecularWeight> 446.58 > <ExactMass> 446.2668 > <HeavyAtoms> 32 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 451.10 > <RotatableBonds> 7 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 6 > <SLogP> 4.38 > <SMR> 120.05 > <TPSA> 100.90 > <Fsp3Carbons> 0.81 > <Sp3Carbons> 21 > <MolecularComplexity> 48 $$$$ Promestriene NPC 12051113412D 24 27 0 0 1 0 999 V2000 -2.2825 -4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0022 -3.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1901 -3.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9098 -2.3529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0976 -2.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1827 -1.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9948 -1.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5266 -1.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 -1.7721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6190 -0.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4311 -0.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9629 -1.4816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3228 -0.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7875 -1.5084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0168 -2.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3340 -2.7639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6826 -2.2576 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8705 -2.4028 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5902 -3.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7781 -3.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 -2.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4342 -2.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2939 -0.8571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9830 -0.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 16 1 1 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 9 18 1 0 0 0 0 18 19 1 6 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 8 21 1 0 0 0 0 21 22 2 0 0 0 0 5 22 1 0 0 0 0 14 23 1 1 0 0 0 23 24 1 0 0 0 0 M END > <Name> Promestriene > <MolecularFormula> C22H32O2 > <MolecularWeight> 328.49 > <ExactMass> 328.2402 > <HeavyAtoms> 24 > <Rings> 4 > <AromaticRings> 1 > <MolecularVolume> 338.48 > <RotatableBonds> 4 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 2 > <SLogP> 5.92 > <SMR> 98.64 > <TPSA> 18.46 > <Fsp3Carbons> 0.73 > <Sp3Carbons> 16 > <MolecularComplexity> 41 $$$$ Trospectomycin NPC 12051113412D 27 29 0 0 0 0 999 V2000 0.5469 -0.3465 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8810 -0.3758 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8810 0.4635 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5469 0.4635 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1628 -0.7849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1628 0.8768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5908 -0.7849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5908 0.8768 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3090 0.4635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3090 -0.3465 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2609 -0.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2609 0.8768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9833 -0.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9833 0.4426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5469 -1.1942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2609 -1.5991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5908 -1.5991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0480 0.8476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5908 1.7203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0480 -0.7599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7223 0.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1022 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3090 -2.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4113 0.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1461 0.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8601 0.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5469 1.2819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 6 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 2 1 0 0 0 0 8 3 1 0 0 0 0 9 8 1 0 0 0 0 10 7 1 0 0 0 0 11 1 1 0 0 0 0 12 4 1 0 0 0 0 13 11 1 0 0 0 0 14 13 1 0 0 0 0 1 15 1 1 0 0 0 16 11 2 0 0 0 0 7 17 1 1 0 0 0 9 18 1 1 0 0 0 8 19 1 6 0 0 0 10 20 1 1 0 0 0 14 21 1 6 0 0 0 22 18 1 0 0 0 0 23 17 1 0 0 0 0 24 21 1 0 0 0 0 25 24 1 0 0 0 0 26 25 1 0 0 0 0 4 27 1 1 0 0 0 3 6 1 1 0 0 0 12 14 1 0 0 0 0 10 9 1 0 0 0 0 M END > <Name> Trospectomycin > <MolecularFormula> C17H30N2O7 > <MolecularWeight> 374.43 > <ExactMass> 374.2053 > <HeavyAtoms> 26 > <Rings> 3 > <AromaticRings> 0 > <MolecularVolume> 346.47 > <RotatableBonds> 5 > <HydrogenBondDonors> 5 > <HydrogenBondAcceptors> 9 > <SLogP> 0.82 > <SMR> 94.82 > <TPSA> 135.72 > <Fsp3Carbons> 0.94 > <Sp3Carbons> 16 > <MolecularComplexity> 58 $$$$ Daunorubicin NPC 12051113412D 38 42 0 0 0 0 999 V2000 0.8503 1.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8503 0.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1358 1.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5848 1.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5848 0.1122 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1358 0.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5787 1.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1664 2.5655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2796 1.4004 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2796 0.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6303 -0.7252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5787 0.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1664 -0.7093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2931 1.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7387 2.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0142 1.1145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9171 -1.9896 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2931 0.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 1.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2931 2.6379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5161 1.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 2.8188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3420 -2.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0983 -1.9610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 0.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2931 -0.6621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7221 1.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9605 -3.4724 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3361 -2.7111 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7221 0.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4365 1.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0950 -3.4642 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3932 -4.1749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1611 -2.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4365 0.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7221 -0.6621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3222 -4.1760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4365 -1.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 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 6 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 9 15 1 1 0 0 0 9 16 1 6 0 0 0 17 11 1 1 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 2 0 0 0 0 15 21 1 0 0 0 0 15 22 2 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 18 26 2 0 0 0 0 19 27 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 27 31 2 0 0 0 0 28 32 1 0 0 0 0 28 33 1 6 0 0 0 29 34 1 6 0 0 0 30 35 2 0 0 0 0 30 36 1 0 0 0 0 32 37 1 6 0 0 0 36 38 1 0 0 0 0 7 12 2 0 0 0 0 9 10 1 0 0 0 0 19 25 2 0 0 0 0 29 32 1 0 0 0 0 31 35 1 0 0 0 0 M END > <Name> Daunorubicin > <MolecularFormula> C27H29NO10 > <MolecularWeight> 527.52 > <ExactMass> 527.1791 > <HeavyAtoms> 38 > <Rings> 5 > <AromaticRings> 2 > <MolecularVolume> 467.20 > <RotatableBonds> 4 > <HydrogenBondDonors> 5 > <HydrogenBondAcceptors> 11 > <SLogP> 2.46 > <SMR> 132.90 > <TPSA> 187.91 > <Fsp3Carbons> 0.44 > <Sp3Carbons> 12 > <MolecularComplexity> 63 $$$$ Pantoprazole NPC 12051113412D 26 28 0 0 0 0 999 V2000 -5.1659 -2.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3409 -2.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3409 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 -0.6979 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 0.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 0.1271 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -1.1104 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 -2.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 -3.5558 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 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 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 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 2 0 0 0 0 13 23 1 0 0 0 0 7 24 2 0 0 0 0 3 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > <Name> Pantoprazole > <MolecularFormula> C16H15F2N3O4S > <MolecularWeight> 383.37 > <ExactMass> 383.0751 > <HeavyAtoms> 26 > <Rings> 3 > <AromaticRings> 3 > <MolecularVolume> 295.91 > <RotatableBonds> 7 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 7 > <SLogP> 3.59 > <SMR> 90.25 > <TPSA> 86.33 > <Fsp3Carbons> 0.25 > <Sp3Carbons> 4 > <MolecularComplexity> 76 $$$$ Anagestone NPC 12051113412D 24 27 0 0 1 0 999 V2000 0.6240 2.6126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6240 1.7876 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0904 1.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0904 0.5501 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8049 0.1376 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5895 0.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0745 -0.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5895 -0.9424 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6012 -1.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0650 -1.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7188 -2.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8866 -1.5420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8049 -0.6874 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7462 -1.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0904 -1.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6240 -0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6240 0.1376 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3385 0.5501 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3385 -0.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0530 0.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7674 0.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7674 1.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0530 1.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3385 1.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 4 3 1 6 0 0 0 4 5 1 0 0 0 0 5 6 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 6 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 8 13 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 17 16 1 6 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 2 24 1 0 0 0 0 18 24 1 0 0 0 0 M END > <Name> Anagestone > <MolecularFormula> C22H34O2 > <MolecularWeight> 330.50 > <ExactMass> 330.2559 > <HeavyAtoms> 24 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 352.02 > <RotatableBonds> 1 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 2 > <SLogP> 5.19 > <SMR> 97.01 > <TPSA> 37.30 > <Fsp3Carbons> 0.86 > <Sp3Carbons> 19 > <MolecularComplexity> 42 $$$$ Desonide NPC 12051113412D 33 37 0 0 0 0 999 V2000 3.1280 -5.7824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4051 -6.1846 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8483 -6.1846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9168 -5.2408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4051 -7.0101 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6795 -5.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4051 -5.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8483 -7.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6107 -5.6772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9078 -4.9044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6795 -7.4202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9645 -6.1846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5782 -5.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5782 -4.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9645 -7.0101 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6795 -8.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3124 -5.7902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2415 -7.4202 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9645 -8.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2415 -8.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4840 -7.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2415 -6.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4840 -8.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2070 -7.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2070 -8.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6776 -8.5348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4051 -7.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9645 -7.7488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1226 -5.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6658 -4.8348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5756 -4.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5698 -4.2122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6795 -6.5952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 1 0 0 0 3 8 1 0 0 0 0 3 9 1 6 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 1 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 1 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 5 8 1 0 0 0 0 9 10 1 0 0 0 0 12 15 1 0 0 0 0 19 20 1 0 0 0 0 24 25 1 0 0 0 0 5 27 1 6 0 0 0 15 28 1 6 0 0 0 1 29 1 1 0 0 0 1 2 1 0 0 0 0 29 30 2 0 0 0 0 1 3 1 0 0 0 0 29 31 1 0 0 0 0 1 4 1 6 0 0 0 31 32 1 0 0 0 0 11 33 1 1 0 0 0 M END > <Name> Desonide > <MolecularFormula> C24H32O6 > <MolecularWeight> 416.51 > <ExactMass> 416.2199 > <HeavyAtoms> 30 > <Rings> 5 > <AromaticRings> 0 > <MolecularVolume> 404.14 > <RotatableBonds> 2 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 6 > <SLogP> 3.76 > <SMR> 110.79 > <TPSA> 97.20 > <Fsp3Carbons> 0.75 > <Sp3Carbons> 18 > <MolecularComplexity> 52 $$$$ Cicortonide NPC 12051113412D 42 46 0 0 0 0 999 V2000 3.9927 -3.8056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7076 -3.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7076 -5.0450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9927 -4.6333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9949 -6.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7056 -5.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2801 -5.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2786 -5.0488 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5683 -4.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8549 -5.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8522 -5.8733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5670 -6.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4225 -3.8056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4231 -4.6374 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8491 -4.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8485 -3.8075 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1329 -3.3964 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1305 -2.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5339 -1.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0930 -0.9395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6255 -0.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2826 -0.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6901 -3.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9088 -3.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1952 -2.5579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 -6.2928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4118 -5.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2995 -6.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0189 -5.8893 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9927 -7.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2773 -4.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 -3.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 -3.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6957 -4.2381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4152 -5.3570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9927 -5.4609 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9689 -2.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4971 -2.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -2.1913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3468 0.4580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7039 -7.5196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5629 -4.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 1 4 1 0 0 0 0 20 21 1 0 0 0 0 1 2 1 0 0 0 0 21 22 1 0 0 0 0 3 14 1 0 0 0 0 16 23 1 6 0 0 0 23 37 1 0 0 0 0 7 12 1 0 0 0 0 37 24 1 0 0 0 0 8 9 1 0 0 0 0 17 25 1 6 0 0 0 9 10 1 0 0 0 0 11 26 1 0 0 0 0 10 11 1 0 0 0 0 26 27 1 0 0 0 0 11 12 2 0 0 0 0 27 28 1 0 0 0 0 13 14 1 0 0 0 0 28 29 1 0 0 0 0 3 6 1 0 0 0 0 5 30 1 0 0 0 0 4 8 1 0 0 0 0 8 31 1 1 0 0 0 7 5 2 0 0 0 0 13 32 1 1 0 0 0 5 6 1 0 0 0 0 1 33 1 1 0 0 0 7 8 1 0 0 0 0 3 34 1 1 0 0 0 15 16 1 0 0 0 0 14 35 1 6 0 0 0 16 17 1 0 0 0 0 4 36 1 6 0 0 0 17 13 1 0 0 0 0 25 37 1 0 0 0 0 14 15 1 0 0 0 0 37 38 1 0 0 0 0 13 2 1 0 0 0 0 18 39 2 0 0 0 0 17 18 1 1 0 0 0 21 40 2 0 0 0 0 3 4 1 0 0 0 0 30 41 3 0 0 0 0 16 42 1 1 0 0 0 M END > <Name> Cicortonide > <MolecularFormula> C29H37ClFNO7 > <MolecularWeight> 566.06 > <ExactMass> 565.2243 > <HeavyAtoms> 39 > <Rings> 5 > <AromaticRings> 0 > <MolecularVolume> 526.43 > <RotatableBonds> 7 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 8 > <SLogP> 6.57 > <SMR> 141.96 > <TPSA> 119.22 > <Fsp3Carbons> 0.76 > <Sp3Carbons> 22 > <MolecularComplexity> 59 $$$$ Loteprednol etabonate NPC 12051113412D 35 38 0 0 0 0 999 V2000 3.5989 0.5087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9348 0.2753 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0889 -0.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3222 0.9224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4288 1.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9450 -0.5283 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2414 0.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8195 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6922 -0.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1035 0.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8229 1.8075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1593 1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2781 -0.9591 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5276 0.2188 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8166 0.9789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1035 -0.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9645 2.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5276 -0.6053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2849 -1.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 0.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5577 0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 3.2212 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8240 -1.0360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5908 -2.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2716 1.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8137 -1.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0795 -0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6717 -0.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1101 -2.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6309 -1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6309 -1.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3611 -2.3364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9450 -1.3533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5276 -1.4303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2781 -0.1341 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 6 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 7 2 1 0 0 0 0 2 8 1 1 0 0 0 3 9 1 0 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 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 1 0 0 0 15 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 21 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 1 0 0 0 26 29 2 0 0 0 0 27 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 6 9 1 0 0 0 0 14 18 1 0 0 0 0 24 26 1 0 0 0 0 30 31 1 0 0 0 0 6 33 1 6 0 0 0 18 34 1 6 0 0 0 13 35 1 1 0 0 0 M END > <Name> Loteprednol etabonate > <MolecularFormula> C24H31ClO7 > <MolecularWeight> 466.95 > <ExactMass> 466.1758 > <HeavyAtoms> 32 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 437.86 > <RotatableBonds> 7 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 7 > <SLogP> 4.77 > <SMR> 117.17 > <TPSA> 99.13 > <Fsp3Carbons> 0.71 > <Sp3Carbons> 17 > <MolecularComplexity> 51 $$$$ Dexverapamil NPC 12051113412D 33 34 0 0 0 0 999 V2000 -2.3710 -2.9887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6572 -2.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9392 -2.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2259 -2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2301 -1.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9535 -1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6638 -1.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9475 -3.8068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6655 -4.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4759 -1.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1938 -1.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9034 -1.3065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6214 -1.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3310 -1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0490 -1.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7585 -1.2815 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4765 -1.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8992 -0.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7543 -0.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0364 -0.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4681 -0.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4723 -0.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4820 -2.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1991 -2.9165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9098 -2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8988 -1.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1811 -1.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1861 -0.4466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1944 -3.7400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9082 -4.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6220 -2.9094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6179 -3.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3751 -3.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 8 1 0 0 0 0 16 17 1 0 0 0 0 12 18 1 0 0 0 0 8 9 1 0 0 0 0 16 19 1 0 0 0 0 4 5 2 0 0 0 0 19 20 1 0 0 0 0 5 10 1 0 0 0 0 19 21 1 0 0 0 0 2 3 2 0 0 0 0 16 22 1 6 0 0 0 10 11 1 0 0 0 0 17 23 2 0 0 0 0 5 6 1 0 0 0 0 23 24 1 0 0 0 0 11 12 1 0 0 0 0 24 25 2 0 0 0 0 1 2 1 0 0 0 0 25 26 1 0 0 0 0 12 13 1 0 0 0 0 26 27 2 0 0 0 0 27 17 1 0 0 0 0 6 7 2 0 0 0 0 22 28 3 0 0 0 0 13 14 1 0 0 0 0 24 29 1 0 0 0 0 7 2 1 0 0 0 0 29 30 1 0 0 0 0 14 15 1 0 0 0 0 25 31 1 0 0 0 0 3 4 1 0 0 0 0 31 32 1 0 0 0 0 15 16 1 0 0 0 0 1 33 1 0 0 0 0 M END > <Name> Dexverapamil > <MolecularFormula> C27H38N2O4 > <MolecularWeight> 454.60 > <ExactMass> 454.2832 > <HeavyAtoms> 33 > <Rings> 2 > <AromaticRings> 2 > <MolecularVolume> 465.18 > <RotatableBonds> 13 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 6 > <SLogP> 5.66 > <SMR> 132.64 > <TPSA> 63.95 > <Fsp3Carbons> 0.52 > <Sp3Carbons> 14 > <MolecularComplexity> 49 $$$$