Mercurial > repos > deepakjadmin > mayatool3_test3
view mayachemtools/data/Sample.sdf @ 5:9a001a14a022 draft
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| author | deepakjadmin |
|---|---|
| date | Thu, 15 Dec 2016 14:04:29 -0500 |
| parents | 73ae111cf86f |
| children |
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Elinogrel NPC 12051113412D 34 37 0 0 0 0 999 V2000 5.1112 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1112 1.5200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3967 1.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6822 1.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9678 1.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2533 1.5200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 1.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 1.5200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 0.2825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 -0.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 0.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 -0.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 -0.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3191 -1.3675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0335 -0.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0335 -0.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7480 -1.3675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4625 -0.9550 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8750 -1.6695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0500 -0.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1769 -0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2632 0.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0701 0.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4826 -0.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3031 -0.3512 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9306 -0.8781 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -1.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 -0.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2533 -0.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2533 -0.9550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9678 0.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6822 -0.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3967 0.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1112 -0.1300 0.0000 F 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 2 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 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 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 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 24 26 1 0 0 0 0 21 26 1 0 0 0 0 13 27 2 0 0 0 0 27 28 1 0 0 0 0 10 28 2 0 0 0 0 9 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 5 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 3 33 2 0 0 0 0 33 34 1 0 0 0 0 M END > <Name> Elinogrel > <MolecularFormula> C20H15ClFN5O5S2 > <MolecularWeight> 523.95 > <ExactMass> 523.0187 > <HeavyAtoms> 34 > <Rings> 4 > <AromaticRings> 4 > <MolecularVolume> 389.73 > <RotatableBonds> 6 > <HydrogenBondDonors> 4 > <HydrogenBondAcceptors> 10 > <SLogP> 5.81 > <SMR> 128.53 > <TPSA> 142.16 > <Fsp3Carbons> 0.05 > <Sp3Carbons> 1 > <MolecularComplexity> 86 $$$$ Rolapitant NPC 12051113412D 35 38 0 0 0 0 999 V2000 -2.9758 -4.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6903 -4.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4028 -4.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4019 -5.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6827 -6.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -5.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0958 -2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0958 -3.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3838 -4.2292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6718 -3.8208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6718 -2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7528 -4.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0593 -2.0920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3832 -2.5724 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7174 -2.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9820 -1.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8112 -1.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3032 -0.6383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0359 -4.3482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3239 -4.7649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3930 -4.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3288 -5.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1031 -4.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8195 -4.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8249 -3.5439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1078 -3.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -3.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1098 -2.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 -1.4750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9333 -2.3000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2833 -2.3000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5313 -4.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 -5.1958 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 -5.4958 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 -4.0667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 16 17 1 0 0 0 0 17 13 1 0 0 0 0 2 3 1 0 0 0 0 17 18 2 0 0 0 0 12 19 1 0 0 0 0 3 4 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 7 14 1 0 0 0 0 20 22 1 1 0 0 0 8 9 1 0 0 0 0 21 23 2 0 0 0 0 9 10 1 0 0 0 0 23 24 1 0 0 0 0 10 11 1 0 0 0 0 24 25 2 0 0 0 0 11 14 1 0 0 0 0 25 26 1 0 0 0 0 9 1 1 6 0 0 0 26 27 2 0 0 0 0 27 21 1 0 0 0 0 4 5 1 0 0 0 0 26 28 1 0 0 0 0 9 12 1 1 0 0 0 28 29 1 0 0 0 0 14 13 1 1 0 0 0 28 30 1 0 0 0 0 1 2 2 0 0 0 0 28 31 1 0 0 0 0 5 6 2 0 0 0 0 24 32 1 0 0 0 0 6 1 1 0 0 0 0 32 33 1 0 0 0 0 7 8 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 14 15 1 6 0 0 0 15 16 1 0 0 0 0 M END > <Name> Rolapitant > <MolecularFormula> C25H26F6N2O2 > <MolecularWeight> 500.48 > <ExactMass> 500.1898 > <HeavyAtoms> 35 > <Rings> 4 > <AromaticRings> 2 > <MolecularVolume> 427.34 > <RotatableBonds> 7 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 4 > <SLogP> 6.59 > <SMR> 117.77 > <TPSA> 50.36 > <Fsp3Carbons> 0.48 > <Sp3Carbons> 12 > <MolecularComplexity> 67 $$$$ Tozasertib NPC 12051113412D 33 37 0 0 1 0 999 V2000 6.8090 1.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1321 1.6080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2020 2.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5251 2.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7782 2.5512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7083 1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3852 1.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1013 3.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1713 3.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4943 4.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5643 5.1384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3112 5.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0337 5.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6357 5.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4459 5.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2853 6.4016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 6.2991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7475 3.9660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6775 3.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9306 2.7935 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2537 3.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3237 4.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6467 4.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1001 4.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7771 4.6799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 5.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0398 5.8524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3840 5.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7344 6.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2060 6.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1701 3.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5068 2.9147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3544 2.6724 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 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 10 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 2 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 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 30 1 0 0 0 0 24 31 2 0 0 0 0 31 32 1 0 0 0 0 21 32 2 0 0 0 0 19 33 1 0 0 0 0 8 33 2 0 0 0 0 M END > <Name> Tozasertib > <MolecularFormula> C23H28N8OS > <MolecularWeight> 464.59 > <ExactMass> 464.2107 > <HeavyAtoms> 33 > <Rings> 5 > <AromaticRings> 3 > <MolecularVolume> 403.50 > <RotatableBonds> 7 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 9 > <SLogP> 4.49 > <SMR> 132.16 > <TPSA> 102.07 > <Fsp3Carbons> 0.39 > <Sp3Carbons> 9 > <MolecularComplexity> 79 $$$$ Coleneuramide NPC 12051113412D 54 58 0 0 0 0 999 V2000 -1.5583 -2.8292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9750 -2.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7994 -2.1150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2134 -2.8325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7967 -3.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9661 -3.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 -1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 -2.4167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2995 -2.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2995 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0115 -1.5917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0080 -2.4167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7168 -2.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4336 -2.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7238 -1.1799 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4332 -1.6002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4501 0.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7291 -0.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1595 -0.3743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1506 -1.1959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9292 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4194 -0.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9436 -0.1290 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1458 -2.0208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 -0.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1264 -2.8302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8414 -2.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 -1.5937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1334 -3.5363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 -4.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2078 -4.2645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0391 -2.8354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7502 -3.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4680 -2.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7436 -4.0786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2131 -1.4012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8018 -0.6861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2154 0.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8041 0.7429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9768 -0.6847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0381 -1.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2071 0.6528 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0159 0.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6617 1.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5612 0.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3700 0.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9153 -0.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7241 -0.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6519 -1.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 -2.0042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 -0.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 19 26 1 1 0 0 0 7 8 1 0 0 0 0 11 27 1 1 0 0 0 11 15 1 0 0 0 0 12 28 1 6 0 0 0 12 13 1 0 0 0 0 8 29 1 6 0 0 0 13 14 1 0 0 0 0 29 30 1 0 0 0 0 1 30 1 1 0 0 0 14 16 1 0 0 0 0 30 31 2 0 0 0 0 15 16 1 0 0 0 0 1 32 1 0 0 0 0 32 33 1 0 0 0 0 1 2 1 0 0 0 0 5 34 1 0 0 0 0 1 6 1 0 0 0 0 4 35 1 1 0 0 0 2 3 1 0 0 0 0 35 36 1 0 0 0 0 15 18 1 0 0 0 0 36 37 1 0 0 0 0 16 20 1 0 0 0 0 36 38 2 0 0 0 0 19 17 1 0 0 0 0 3 39 1 6 0 0 0 17 18 1 0 0 0 0 39 40 1 0 0 0 0 19 20 1 0 0 0 0 40 41 1 0 0 0 0 7 10 1 0 0 0 0 41 42 1 0 0 0 0 8 9 1 0 0 0 0 40 43 1 1 0 0 0 9 12 1 0 0 0 0 39 44 1 0 0 0 0 11 10 1 0 0 0 0 23 45 1 0 0 0 0 11 12 1 0 0 0 0 45 46 1 0 0 0 0 20 21 1 0 0 0 0 45 47 1 6 0 0 0 21 22 1 0 0 0 0 46 48 1 0 0 0 0 22 23 1 0 0 0 0 48 49 1 0 0 0 0 23 19 1 0 0 0 0 49 50 1 0 0 0 0 3 4 1 0 0 0 0 50 51 1 0 0 0 0 20 24 1 6 0 0 0 50 52 1 0 0 0 0 4 5 1 0 0 0 0 15 53 1 6 0 0 0 16 25 1 1 0 0 0 23 54 1 6 0 0 0 M END > <Name> Coleneuramide > <MolecularFormula> C39H68N2O8 > <MolecularWeight> 692.97 > <ExactMass> 692.4976 > <HeavyAtoms> 49 > <Rings> 5 > <AromaticRings> 0 > <MolecularVolume> 708.50 > <RotatableBonds> 12 > <HydrogenBondDonors> 6 > <HydrogenBondAcceptors> 10 > <SLogP> 6.59 > <SMR> 191.02 > <TPSA> 159.65 > <Fsp3Carbons> 0.95 > <Sp3Carbons> 37 > <MolecularComplexity> 66 $$$$ Esomeprazole NPC 12051113412D 24 26 0 0 1 0 999 V2000 3.4990 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 1.5229 0.0000 S 0 0 1 0 0 0 0 0 0 0 0 0 -1.8659 2.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 0.0940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 0.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3409 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1659 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3409 2.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 6 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 2 0 0 0 0 13 21 1 0 0 0 0 21 22 1 0 0 0 0 6 23 1 0 0 0 0 23 24 2 0 0 0 0 3 24 1 0 0 0 0 M END > <Name> Esomeprazole > <MolecularFormula> C17H19N3O3S > <MolecularWeight> 345.42 > <ExactMass> 345.1147 > <HeavyAtoms> 24 > <Rings> 3 > <AromaticRings> 3 > <MolecularVolume> 292.28 > <RotatableBonds> 5 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 6 > <SLogP> 3.61 > <SMR> 93.09 > <TPSA> 77.10 > <Fsp3Carbons> 0.29 > <Sp3Carbons> 5 > <MolecularComplexity> 74 $$$$ Ertapenem NPC 12051113412D 35 38 0 0 0 0 999 V2000 -0.3301 -0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3301 0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0463 0.8708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7542 -0.3708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7588 0.4587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5883 0.4541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5837 -0.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1749 1.0342 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9658 1.8323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9706 0.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4042 0.1542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1638 -0.9620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2532 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0397 -1.7511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0501 -0.7407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0453 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3850 0.8655 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0988 0.4518 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1814 -0.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9881 -0.5386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4018 0.1752 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8507 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2224 0.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7063 -0.4080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5591 1.0133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3798 1.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8605 0.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6804 0.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0179 1.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5294 1.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7112 1.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8635 2.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6838 2.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3773 3.3578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9792 1.2625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 17 1 0 0 0 0 6 8 1 0 0 0 0 18 17 1 1 0 0 0 18 19 1 0 0 0 0 4 5 1 0 0 0 0 8 9 1 1 0 0 0 8 10 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 18 1 0 0 0 0 1 2 2 0 0 0 0 21 23 1 1 0 0 0 6 11 1 1 0 0 0 23 24 2 0 0 0 0 2 3 1 0 0 0 0 23 25 1 0 0 0 0 7 12 2 0 0 0 0 25 26 1 0 0 0 0 3 5 1 0 0 0 0 26 27 2 0 0 0 0 1 13 1 0 0 0 0 27 28 1 0 0 0 0 5 6 1 0 0 0 0 28 29 2 0 0 0 0 13 14 1 0 0 0 0 29 30 1 0 0 0 0 6 7 1 0 0 0 0 30 31 2 0 0 0 0 31 26 1 0 0 0 0 13 15 2 0 0 0 0 30 32 1 0 0 0 0 7 4 1 0 0 0 0 32 33 1 0 0 0 0 3 16 1 1 0 0 0 32 34 2 0 0 0 0 4 1 1 0 0 0 0 5 35 1 6 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 $$$$ Reboxetine NPC 12051113412D 23 25 0 0 1 0 999 V2000 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2868 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 6 0 0 0 12 11 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 11 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 M END > <Name> Reboxetine > <MolecularFormula> C19H23NO3 > <MolecularWeight> 313.39 > <ExactMass> 313.1678 > <HeavyAtoms> 23 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 299.91 > <RotatableBonds> 6 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 4 > <SLogP> 4.62 > <SMR> 92.50 > <TPSA> 41.79 > <Fsp3Carbons> 0.37 > <Sp3Carbons> 7 > <MolecularComplexity> 57 $$$$ Vernakalant NPC 12051113412D 25 27 0 0 1 0 999 V2000 -3.4879 2.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4848 1.5086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7689 1.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0559 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3399 1.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3369 0.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6209 -0.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0920 0.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8080 -0.1257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5209 0.2894 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5179 1.1144 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2309 1.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9469 1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9499 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2369 -0.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0499 -0.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7658 0.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4788 -0.1414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4758 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8019 1.5243 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 0.0269 1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4816 1.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 2.5754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3036 3.3504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7724 2.3487 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 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 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 6 16 2 0 0 0 0 16 17 1 0 0 0 0 3 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 22 1 0 0 0 0 23 24 1 1 0 0 0 23 25 1 0 0 0 0 20 25 1 0 0 0 0 11 20 1 6 0 0 0 M END > <Name> Vernakalant > <MolecularFormula> C20H31NO4 > <MolecularWeight> 349.46 > <ExactMass> 349.2253 > <HeavyAtoms> 25 > <Rings> 3 > <AromaticRings> 1 > <MolecularVolume> 344.82 > <RotatableBonds> 7 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 5 > <SLogP> 4.35 > <SMR> 100.45 > <TPSA> 51.16 > <Fsp3Carbons> 0.70 > <Sp3Carbons> 14 > <MolecularComplexity> 58 $$$$ Solabegron NPC 12051113412D 29 31 0 0 0 0 999 V2000 4.1624 -1.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8769 -0.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8769 0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1624 0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4479 0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4479 -0.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5914 0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7335 0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0190 0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7335 1.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0190 1.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3045 1.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3045 0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1244 0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2678 0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9823 0.5014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6968 0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1257 0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4112 0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6968 -0.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4112 -1.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1257 -0.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3058 0.0889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5914 1.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9823 1.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4112 -1.9736 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5901 0.0889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5534 0.5014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 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 3 7 1 0 0 0 0 7 25 1 0 0 0 0 7 24 2 0 0 0 0 5 8 1 0 0 0 0 9 8 2 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 28 1 0 0 0 0 28 14 1 0 0 0 0 14 15 1 0 0 0 0 15 29 1 0 0 0 0 29 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 20 18 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 17 26 1 1 0 0 0 22 27 1 0 0 0 0 M END > <Name> Solabegron > <MolecularFormula> C23H23ClN2O3 > <MolecularWeight> 410.89 > <ExactMass> 410.1397 > <HeavyAtoms> 29 > <Rings> 3 > <AromaticRings> 3 > <MolecularVolume> 373.86 > <RotatableBonds> 9 > <HydrogenBondDonors> 4 > <HydrogenBondAcceptors> 5 > <SLogP> 5.29 > <SMR> 118.08 > <TPSA> 81.59 > <Fsp3Carbons> 0.17 > <Sp3Carbons> 4 > <MolecularComplexity> 54 $$$$ Rotigaptide NPC 12051113412D 44 46 0 0 0 0 999 V2000 2.0000 -15.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3326 -16.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 -17.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4125 -17.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6674 -16.3769 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -15.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4521 -16.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7145 -14.6545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2855 -14.6545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5711 -15.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2855 -13.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1434 -14.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8579 -15.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1434 -13.8295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8217 -13.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4650 -12.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0011 -13.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1806 -12.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 -11.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1060 -11.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5699 -11.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6236 -15.3150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0651 -16.6740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4932 -13.9865 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0758 -14.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3795 -14.9846 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2989 -14.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0912 -15.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8085 -14.9944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0855 -16.2270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5201 -15.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2374 -15.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9490 -15.4215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2430 -14.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -15.0139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3779 -15.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6719 -14.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0952 -15.0237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3723 -16.2563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8068 -15.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5241 -15.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2357 -15.4509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5297 -14.2085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1628 -13.2306 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 1 5 1 0 0 0 0 1 6 1 0 0 0 0 5 7 1 1 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 6 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 11 15 1 0 0 0 0 17 15 1 0 0 0 0 15 18 2 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 2 0 0 0 0 25 22 1 0 0 0 0 22 26 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 24 27 1 0 0 0 0 26 28 1 6 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 6 0 0 0 36 38 1 0 0 0 0 36 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 24 44 1 1 0 0 0 M END > <Name> Rotigaptide > <MolecularFormula> C28H39N7O9 > <MolecularWeight> 617.65 > <ExactMass> 617.2809 > <HeavyAtoms> 44 > <Rings> 3 > <AromaticRings> 1 > <MolecularVolume> 574.69 > <RotatableBonds> 12 > <HydrogenBondDonors> 7 > <HydrogenBondAcceptors> 16 > <SLogP> -0.81 > <SMR> 157.61 > <TPSA> 240.57 > <Fsp3Carbons> 0.54 > <Sp3Carbons> 15 > <MolecularComplexity> 61 $$$$ Methynodiol diacetate NPC 12051113412D 33 36 0 0 0 0 999 V2000 -0.4946 -1.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 -0.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 -0.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 -1.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9344 -1.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 -1.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3633 -1.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3633 -0.6508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0777 -0.2383 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8624 -0.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3473 0.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8624 0.8417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6101 1.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3577 1.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0777 0.5867 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0777 1.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3633 0.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 0.5867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6488 -0.2383 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9344 -0.6508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9344 0.1742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9236 -1.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6380 -1.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9236 -0.6508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2091 -1.8883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2543 2.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0566 3.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0512 1.9948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6628 1.6421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9344 0.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 -1.0633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3633 0.1742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0777 -1.0633 0.0000 H 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 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 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 6 0 0 0 13 14 3 0 0 0 0 12 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 17 18 1 0 0 0 0 18 19 1 0 0 0 0 8 19 1 0 0 0 0 19 20 1 0 0 0 0 3 20 1 0 0 0 0 5 20 1 0 0 0 0 20 21 1 1 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 1 25 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 12 29 1 1 0 0 0 18 30 1 1 0 0 0 19 31 1 6 0 0 0 8 32 1 1 0 0 0 9 33 1 6 0 0 0 M END > <Name> Methynodiol diacetate > <MolecularFormula> C25H34O4 > <MolecularWeight> 398.54 > <ExactMass> 398.2457 > <HeavyAtoms> 29 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 413.58 > <RotatableBonds> 4 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 4 > <SLogP> 5.24 > <SMR> 111.54 > <TPSA> 52.60 > <Fsp3Carbons> 0.76 > <Sp3Carbons> 19 > <MolecularComplexity> 38 $$$$ Phytic acid NPC 12051113412D 36 36 0 0 1 0 999 V2000 1.1459 -2.5475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4284 -2.1403 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.2891 -1.7331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0213 -2.8578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8356 -1.4228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4178 -0.7114 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8250 0.0061 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6499 0.0122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0677 -0.6991 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.7791 -0.2813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3563 -1.1169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4855 -1.4105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4072 0.7175 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8143 1.4350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6393 1.4412 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.6332 2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6455 0.6162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4643 1.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4178 0.7114 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8356 1.4228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4284 2.1403 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.1459 2.5475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2891 1.7331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0213 2.8578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.0061 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6499 -0.0122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0677 0.6991 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.7791 0.2813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3563 1.1169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4855 1.4105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4072 -0.7175 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8143 -1.4350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6393 -1.4412 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.6332 -2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6455 -0.6162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4643 -1.4473 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 2 0 0 0 0 2 5 1 0 0 0 0 6 5 1 6 0 0 0 6 7 1 0 0 0 0 7 8 1 1 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 7 13 1 0 0 0 0 13 14 1 6 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 13 19 1 0 0 0 0 19 20 1 1 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 19 25 1 0 0 0 0 25 26 1 6 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 25 31 1 0 0 0 0 6 31 1 0 0 0 0 31 32 1 6 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 2 0 0 0 0 M END > <Name> Phytic acid > <MolecularFormula> C6H18O24P6 > <MolecularWeight> 660.04 > <ExactMass> 659.8614 > <HeavyAtoms> 36 > <Rings> 1 > <AromaticRings> 0 > <MolecularVolume> 429.94 > <RotatableBonds> 12 > <HydrogenBondDonors> 12 > <HydrogenBondAcceptors> 24 > <SLogP> 0.63 > <SMR> 102.93 > <TPSA> 400.56 > <Fsp3Carbons> 1.00 > <Sp3Carbons> 6 > <MolecularComplexity> 28 $$$$ Lubiprostone NPC 12051113412D 29 30 0 0 0 0 999 V2000 -1.5546 -1.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9415 -1.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1569 -1.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4562 -2.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2408 -1.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8540 -2.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6386 -2.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3249 -1.6225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4255 -0.5120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4711 -3.3131 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0586 -2.5986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4711 -1.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2961 -1.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7087 -2.5986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2961 -3.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2516 -2.7702 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1655 -3.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9191 -3.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 -4.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3407 -3.1290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3407 -2.0683 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8104 -1.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0925 -0.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5622 -0.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8444 0.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9726 -1.5380 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8709 -2.7003 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5737 -1.9312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8067 -4.0668 0.0000 H 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 1 8 1 0 0 0 0 1 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 10 18 1 0 0 0 0 11 16 1 0 0 0 0 17 19 2 0 0 0 0 14 20 1 1 0 0 0 21 22 1 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 21 26 1 0 0 0 0 21 27 1 0 0 0 0 14 21 1 6 0 0 0 16 7 1 6 0 0 0 11 28 1 6 0 0 0 10 29 1 1 0 0 0 M END > <Name> Lubiprostone > <MolecularFormula> C20H32F2O5 > <MolecularWeight> 390.46 > <ExactMass> 390.2218 > <HeavyAtoms> 27 > <Rings> 2 > <AromaticRings> 0 > <MolecularVolume> 380.65 > <RotatableBonds> 11 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 5 > <SLogP> 5.17 > <SMR> 97.01 > <TPSA> 85.90 > <Fsp3Carbons> 0.90 > <Sp3Carbons> 18 > <MolecularComplexity> 45 $$$$ Fluperolone acetate NPC 12051113412D 33 36 0 0 0 0 999 V2000 -1.9304 -3.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9304 -4.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2177 -4.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2177 -3.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5055 -3.4937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5045 -4.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2072 -4.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9219 -4.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2051 -3.0777 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9166 -3.4941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9244 -1.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2059 -2.2556 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6362 -2.2644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6256 -3.0847 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4241 -2.0153 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6472 -4.7277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5982 -1.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9871 -0.6474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1986 -0.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3843 -0.9514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5129 -2.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9087 -2.6681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5129 -1.8386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6301 -1.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2002 -3.9024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6176 -3.9066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1611 0.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2103 -1.7585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5498 0.7175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7616 0.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7238 1.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4069 -3.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9000 -2.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 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 15 17 1 1 0 0 0 9 10 1 0 0 0 0 17 18 1 0 0 0 0 3 6 2 0 0 0 0 18 19 1 1 0 0 0 5 4 1 0 0 0 0 17 20 2 0 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 12 23 1 1 0 0 0 10 14 1 0 0 0 0 13 24 1 1 0 0 0 13 11 1 0 0 0 0 9 25 1 6 0 0 0 11 12 1 0 0 0 0 14 26 1 6 0 0 0 18 27 1 0 0 0 0 1 2 1 0 0 0 0 15 28 1 6 0 0 0 1 4 2 0 0 0 0 27 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 29 31 2 0 0 0 0 14 32 1 0 0 0 0 13 14 1 0 0 0 0 15 13 1 0 0 0 0 32 33 1 0 0 0 0 15 33 1 0 0 0 0 M END > <Name> Fluperolone 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> 3.75 > <SMR> 111.59 > <TPSA> 100.90 > <Fsp3Carbons> 0.71 > <Sp3Carbons> 17 > <MolecularComplexity> 48 $$$$ Oxytetracycline NPC 12051113412D 33 36 0 0 1 0 999 V2000 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 1 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 5.0013 -3.7125 0.0000 C 0 0 1 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 7.1447 -1.6500 0.0000 O 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 2 0 0 0 0 0 0 0 0 0 6.1031 -4.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3285 -4.8534 0.0000 O 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 3.5724 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 -2.0625 0.0000 O 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 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 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 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 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 0 0 0 0 6 7 1 6 0 0 0 6 8 1 0 0 0 0 8 9 1 1 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 2 0 0 0 0 13 14 1 0 0 0 0 13 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 12 18 1 0 0 0 0 18 19 1 0 0 0 0 8 19 1 0 0 0 0 19 20 1 6 0 0 0 19 21 1 1 0 0 0 9 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 5 24 1 1 0 0 0 24 25 1 6 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 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 28 32 2 0 0 0 0 4 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > <Name> Oxytetracycline > <MolecularFormula> C22H24N2O9 > <MolecularWeight> 460.43 > <ExactMass> 460.1482 > <HeavyAtoms> 33 > <Rings> 4 > <AromaticRings> 1 > <MolecularVolume> 408.81 > <RotatableBonds> 2 > <HydrogenBondDonors> 7 > <HydrogenBondAcceptors> 11 > <SLogP> -0.38 > <SMR> 112.47 > <TPSA> 201.85 > <Fsp3Carbons> 0.41 > <Sp3Carbons> 9 > <MolecularComplexity> 60 $$$$ Suloctidil NPC 12051113412D 23 23 0 0 0 0 999 V2000 1.5731 -0.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5982 0.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2748 -0.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8465 -0.7794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3249 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0014 -0.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1449 -0.3454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8214 -1.6040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0265 0.3924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5818 -0.7359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1699 0.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7532 0.7829 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2834 -0.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7783 1.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0101 -0.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0767 2.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5050 1.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7117 -0.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4384 -0.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1400 -0.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8667 -0.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5682 -0.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2949 -0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 6 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 6 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 6 9 1 0 0 0 0 M END > <Name> Suloctidil > <MolecularFormula> C20H35NOS > <MolecularWeight> 337.56 > <ExactMass> 337.2439 > <HeavyAtoms> 23 > <Rings> 1 > <AromaticRings> 1 > <MolecularVolume> 361.68 > <RotatableBonds> 12 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 2 > <SLogP> 6.42 > <SMR> 104.75 > <TPSA> 32.26 > <Fsp3Carbons> 0.70 > <Sp3Carbons> 14 > <MolecularComplexity> 50 $$$$ Hetacillin NPC 12051113412D 28 31 0 0 0 0 999 V2000 -0.5375 -2.2458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5375 -3.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5034 -1.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3283 -1.0563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5810 -1.8418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9091 -2.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2466 -1.8347 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.0958 -0.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7458 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3291 0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7459 1.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5780 1.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9917 0.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5725 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3292 -3.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5042 -3.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 -3.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2875 -2.2458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2875 -3.0708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -3.3257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5570 -2.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3173 -2.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3338 -2.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2833 -1.4208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4066 -4.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2282 -4.1527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9213 -4.7419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -1.9909 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12 13 1 0 0 0 0 4 5 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 5 6 1 0 0 0 0 6 15 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 3 1 0 0 0 0 2 17 2 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 7 1 1 1 0 0 0 1 2 1 0 0 0 0 4 9 1 6 0 0 0 21 22 1 0 0 0 0 9 10 2 0 0 0 0 21 23 1 0 0 0 0 18 24 1 6 0 0 0 10 11 1 0 0 0 0 20 25 1 6 0 0 0 2 19 1 0 0 0 0 25 26 1 0 0 0 0 11 12 2 0 0 0 0 25 27 2 0 0 0 0 18 1 1 0 0 0 0 19 20 1 0 0 0 0 18 19 1 0 0 0 0 28 18 1 0 0 0 0 20 21 1 0 0 0 0 28 21 1 0 0 0 0 M END > <Name> Hetacillin > <MolecularFormula> C19H23N3O4S > <MolecularWeight> 389.47 > <ExactMass> 389.1409 > <HeavyAtoms> 27 > <Rings> 4 > <AromaticRings> 1 > <MolecularVolume> 347.75 > <RotatableBonds> 3 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 7 > <SLogP> 2.84 > <SMR> 103.32 > <TPSA> 89.95 > <Fsp3Carbons> 0.53 > <Sp3Carbons> 10 > <MolecularComplexity> 64 $$$$ Levopropoxyphene NPC 12051113412D 25 26 0 0 0 0 999 V2000 0.6250 -9.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0895 -9.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0895 -10.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 -11.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3395 -10.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3395 -9.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0539 -9.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7684 -9.9625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4829 -9.5500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4829 -8.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1973 -9.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9118 -9.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9118 -8.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6263 -9.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -10.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0383 -10.7421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6901 -10.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4390 -11.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9941 -12.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8002 -12.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0512 -11.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8351 -10.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0487 -11.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4185 -10.3723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8456 -11.9661 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 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 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 1 1 0 0 0 9 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 8 15 1 1 0 0 0 8 16 1 6 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 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 $$$$ Quinidine NPC 12051113412D 26 29 0 0 0 0 999 V2000 0.3731 -4.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1410 -4.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 -5.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3174 -4.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1024 -3.2238 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7893 -4.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3599 -5.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0408 -5.7706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 -4.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1213 -2.6450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2497 -2.8148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7701 -5.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0545 -5.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8031 -4.0226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2209 -2.3054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5187 -1.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5826 -4.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1747 -1.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3747 -2.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7341 -1.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7573 -0.4841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6719 -2.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1129 0.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3296 -0.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7964 -3.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5753 0.0097 0.0000 H 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 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 6 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 10 25 1 6 0 0 0 21 26 1 1 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> 59 $$$$ Levomethadyl acetate NPC 12051113412D 26 27 0 0 1 0 999 V2000 13.0224 -13.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0224 -13.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7338 -14.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4452 -13.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4452 -13.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7338 -12.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8676 -13.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8676 -13.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1562 -12.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5372 -14.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2482 -13.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2482 -13.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5372 -12.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5606 -11.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5391 -11.5791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5085 -11.7158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.0669 -12.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7871 -10.7799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5505 -10.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1917 -10.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7440 -10.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7051 -11.9046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1898 -11.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1886 -10.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3791 -11.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4617 -10.5277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 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 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 7 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 8 13 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 9 16 1 0 0 0 0 15 17 1 1 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 1 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 M END > <Name> Levomethadyl acetate > <MolecularFormula> C23H31NO2 > <MolecularWeight> 353.50 > <ExactMass> 353.2355 > <HeavyAtoms> 26 > <Rings> 2 > <AromaticRings> 2 > <MolecularVolume> 370.04 > <RotatableBonds> 9 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 3 > <SLogP> 5.23 > <SMR> 108.30 > <TPSA> 29.54 > <Fsp3Carbons> 0.43 > <Sp3Carbons> 10 > <MolecularComplexity> 48 $$$$ Talampicillin NPC 12051113412D 34 38 0 0 1 0 999 V2000 1.8375 0.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0493 0.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 0.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5644 0.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2202 0.6951 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0452 0.6951 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6286 1.2784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4151 2.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6182 2.2889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9984 2.6587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7953 2.4452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 3.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9880 3.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7745 4.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3578 5.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1547 4.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3683 4.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0452 -0.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6286 -0.7133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2202 -0.1299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5644 -0.3849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8193 -1.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6263 -1.3410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2673 -1.7826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5222 -2.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0373 -3.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5222 -3.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2673 -4.6867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3069 -3.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0213 -4.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7358 -3.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7358 -2.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0213 -2.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3069 -2.8221 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 5 4 1 6 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 6 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 6 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 5 20 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 6 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 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 33 34 1 0 0 0 0 25 34 1 0 0 0 0 29 34 2 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 $$$$ Fusidic acid NPC 12051113412D 37 40 0 0 1 0 999 V2000 2.5226 -3.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5226 -2.4116 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2370 -1.9991 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9515 -2.4116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2370 -1.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5226 -0.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8081 -1.1741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8081 -0.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8081 -1.9991 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0936 -2.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3791 -1.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3791 -1.1741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0334 -1.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0936 -0.7616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0936 0.0634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8081 0.4759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3791 0.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3353 0.0634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1200 0.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6049 -0.3491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1200 -1.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3353 -0.7616 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2766 -1.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4299 -0.3491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8424 0.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1279 0.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6674 0.3653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3749 1.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8229 1.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0778 2.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5258 3.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7807 3.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5877 4.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2287 4.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1819 1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4368 2.0591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7339 0.6614 0.0000 O 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 6 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 0 0 0 0 7 8 1 6 0 0 0 7 9 1 0 0 0 0 9 2 1 0 0 0 0 9 10 1 1 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 1 0 0 0 14 12 1 1 0 0 0 14 7 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 18 17 1 1 0 0 0 18 19 1 0 0 0 0 20 19 1 0 0 0 0 20 21 1 0 0 0 0 22 21 1 0 0 0 0 12 22 1 0 0 0 0 22 18 1 0 0 0 0 22 23 1 6 0 0 0 20 24 1 6 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 19 28 2 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 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 28 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 M END > <Name> Fusidic acid > <MolecularFormula> C31H48O6 > <MolecularWeight> 516.71 > <ExactMass> 516.3451 > <HeavyAtoms> 37 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 537.60 > <RotatableBonds> 6 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 6 > <SLogP> 6.53 > <SMR> 144.09 > <TPSA> 104.06 > <Fsp3Carbons> 0.81 > <Sp3Carbons> 25 > <MolecularComplexity> 42 $$$$ Metoserpate NPC 12051113412D 34 38 0 0 1 0 999 V2000 -3.4918 -7.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9820 -7.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6525 -8.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8327 -8.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3425 -8.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6721 -7.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5213 -8.0677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3434 -7.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0546 -6.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3303 -5.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0480 -6.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6257 -6.8553 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6192 -6.0303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0855 -7.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8032 -6.8667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0986 -5.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8098 -6.0417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5144 -7.2848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2321 -6.8780 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2387 -6.0530 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5275 -5.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1427 -9.3818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9624 -9.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6257 -7.6803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8098 -5.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8032 -7.6917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5079 -8.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2190 -8.5280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7901 -8.5166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9433 -7.2962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9564 -5.6462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9629 -4.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9368 -8.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 -9.3529 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 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 7 5 1 0 0 0 0 6 5 1 0 0 0 0 9 6 1 0 0 0 0 7 8 1 0 0 0 0 11 9 1 0 0 0 0 9 8 2 0 0 0 0 8 12 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 17 16 1 0 0 0 0 13 16 1 0 0 0 0 13 12 1 0 0 0 0 15 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 17 21 1 0 0 0 0 17 15 1 0 0 0 0 3 22 1 0 0 0 0 22 23 1 0 0 0 0 12 24 1 1 0 0 0 17 25 1 6 0 0 0 15 26 1 6 0 0 0 18 27 1 1 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 19 30 1 6 0 0 0 20 31 1 6 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 28 34 1 0 0 0 0 M END > <Name> Metoserpate > <MolecularFormula> C24H32N2O5 > <MolecularWeight> 428.52 > <ExactMass> 428.2311 > <HeavyAtoms> 31 > <Rings> 5 > <AromaticRings> 1 > <MolecularVolume> 403.81 > <RotatableBonds> 5 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 7 > <SLogP> 4.19 > <SMR> 119.34 > <TPSA> 69.26 > <Fsp3Carbons> 0.62 > <Sp3Carbons> 15 > <MolecularComplexity> 67 $$$$ Epitetracycline NPC 12051113412D 34 37 0 0 0 0 999 V2000 -1.0353 -2.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0364 -3.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3212 -3.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3230 -1.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3927 -2.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3915 -3.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1048 -3.4852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1071 -1.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8249 -2.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8214 -3.0720 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5318 -3.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5387 -1.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2537 -2.2512 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2471 -3.0762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9543 -3.4922 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9676 -1.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6794 -2.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6685 -3.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3707 -3.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0993 -2.2815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3925 -1.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3857 -1.0297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9601 -1.0130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9476 -4.3145 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 3.2723 -1.4339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5344 -1.0047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1005 -1.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3293 -1.0047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2295 -4.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6590 -4.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2390 -3.8976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8133 -3.8935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3877 -3.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3173 -4.2811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14 15 1 0 0 0 0 15 18 1 0 0 0 0 17 16 1 0 0 0 0 17 18 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 5 4 2 0 0 0 0 16 23 2 0 0 0 0 4 1 1 0 0 0 0 15 24 1 6 0 0 0 5 6 1 0 0 0 0 13 25 1 1 0 0 0 9 12 2 0 0 0 0 12 26 1 0 0 0 0 10 11 1 0 0 0 0 8 27 2 0 0 0 0 11 14 1 0 0 0 0 4 28 1 0 0 0 0 13 12 1 0 0 0 0 24 29 1 0 0 0 0 13 14 1 0 0 0 0 24 30 1 0 0 0 0 1 2 2 0 0 0 0 14 31 1 1 0 0 0 10 32 1 1 0 0 0 2 3 1 0 0 0 0 7 33 1 1 0 0 0 3 6 2 0 0 0 0 7 34 1 0 0 0 0 13 16 1 0 0 0 0 M END > <Name> Epitetracycline > <MolecularFormula> C22H24N2O8 > <MolecularWeight> 444.43 > <ExactMass> 444.1533 > <HeavyAtoms> 32 > <Rings> 4 > <AromaticRings> 1 > <MolecularVolume> 400.02 > <RotatableBonds> 2 > <HydrogenBondDonors> 6 > <HydrogenBondAcceptors> 10 > <SLogP> 0.36 > <SMR> 110.56 > <TPSA> 181.62 > <Fsp3Carbons> 0.41 > <Sp3Carbons> 9 > <MolecularComplexity> 64 $$$$ Quinidine NPC 12051113412D 25 28 0 0 0 0 999 V2000 4.5928 -5.3508 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3087 -5.7629 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 6.0235 -5.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -4.5201 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3000 -4.1099 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5913 -4.5257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4626 -4.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7462 -4.5248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7496 -5.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4653 -5.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1777 -5.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1785 -4.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8934 -4.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8900 -3.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6031 -2.8610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3045 -3.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1698 -2.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4611 -3.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8854 -5.7575 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7315 -4.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3405 -4.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 -4.9315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5890 -4.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0967 -4.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8819 -6.5731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 20 1 1 0 0 0 5 6 1 0 0 0 0 20 21 2 0 0 0 0 6 1 1 0 0 0 0 1 22 1 6 0 0 0 5 23 1 6 0 0 0 23 24 1 0 0 0 0 2 24 1 6 0 0 0 2 1 1 0 0 0 0 19 25 1 1 0 0 0 2 3 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 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 7 1 0 0 0 0 12 13 2 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 14 17 2 0 0 0 0 17 18 1 0 0 0 0 18 7 2 0 0 0 0 3 4 1 0 0 0 0 11 19 1 0 0 0 0 19 1 1 0 0 0 0 4 5 1 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> 59 $$$$ Boceprevir NPC 12051113412D 41 43 0 0 1 0 999 V2000 0.4688 -8.4518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1362 -7.9668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8813 -7.1823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0562 -7.1823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1987 -7.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4687 -6.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2457 -6.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1832 -6.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6349 -6.8467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6974 -6.8467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8495 -8.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5651 -7.9707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2785 -8.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9941 -7.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7074 -8.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4230 -7.9784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7052 -9.2139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9963 -7.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2763 -9.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8473 -9.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9899 -9.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7710 -9.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2551 -10.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0363 -10.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4687 -9.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1832 -9.6893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2457 -9.6893 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9602 -9.2768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6747 -9.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3891 -9.2768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1036 -9.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8181 -9.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5161 -10.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6911 -10.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6747 -10.5143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1668 -10.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6582 -10.4038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9918 -10.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2457 -11.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5793 -11.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7195 -7.3835 0.0000 H 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 5 1 0 0 0 0 1 5 1 0 0 0 0 6 4 1 0 0 0 0 4 3 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 1 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 14 18 2 0 0 0 0 13 19 1 0 0 0 0 11 20 2 0 0 0 0 19 21 1 0 0 0 0 22 21 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 22 1 0 0 0 0 1 25 1 0 0 0 0 25 26 2 0 0 0 0 25 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 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 29 35 2 0 0 0 0 27 36 1 0 0 0 0 27 37 1 1 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 36 40 1 0 0 0 0 2 41 1 6 0 0 0 M END > <Name> Boceprevir > <MolecularFormula> C27H45N5O5 > <MolecularWeight> 519.68 > <ExactMass> 519.3421 > <HeavyAtoms> 37 > <Rings> 3 > <AromaticRings> 0 > <MolecularVolume> 524.33 > <RotatableBonds> 12 > <HydrogenBondDonors> 4 > <HydrogenBondAcceptors> 10 > <SLogP> 3.14 > <SMR> 141.55 > <TPSA> 150.70 > <Fsp3Carbons> 0.81 > <Sp3Carbons> 22 > <MolecularComplexity> 62 $$$$ Amrubicin NPC 12051113412D 36 40 0 0 0 0 999 V2000 2.1187 -5.5360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3057 -4.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7437 -4.1664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9455 -4.3841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7381 -5.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3247 -5.7584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5321 -1.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5333 -2.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8139 -2.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8157 -1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1041 -1.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1048 -2.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3892 -2.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3918 -1.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3285 -1.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3268 -2.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0413 -2.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0406 -1.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7556 -1.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7592 -2.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4703 -2.9869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1866 -2.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1873 -1.7506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4715 -1.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7189 -1.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5277 -1.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8371 -2.2541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9184 -3.6772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9124 -3.4874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1235 -6.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7037 -6.1042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4313 -0.3419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0382 -0.5086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3920 -0.5086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3920 -3.8106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0186 -3.6089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17 20 2 0 0 0 0 8 9 1 0 0 0 0 19 18 2 0 0 0 0 18 15 1 0 0 0 0 19 20 1 0 0 0 0 9 12 2 0 0 0 0 2 3 1 0 0 0 0 11 10 2 0 0 0 0 10 7 1 0 0 0 0 11 12 1 0 0 0 0 3 4 1 0 0 0 0 19 24 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 4 5 1 0 0 0 0 23 25 1 1 0 0 0 5 6 1 0 0 0 0 25 26 1 0 0 0 0 23 27 1 6 0 0 0 11 14 1 0 0 0 0 21 28 1 1 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 6 30 1 6 0 0 0 15 14 1 0 0 0 0 1 31 1 6 0 0 0 1 2 1 0 0 0 0 25 32 2 0 0 0 0 7 8 2 0 0 0 0 18 33 1 0 0 0 0 15 16 2 0 0 0 0 14 34 2 0 0 0 0 1 6 1 0 0 0 0 13 35 2 0 0 0 0 16 17 1 0 0 0 0 17 36 1 0 0 0 0 21 29 1 6 0 0 0 3 29 1 1 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> 62 $$$$ Clentiazem NPC 12051113412D 30 32 0 0 1 0 999 V2000 2.0818 3.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3832 3.2118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8688 2.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0531 2.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5387 2.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8401 1.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6559 1.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1702 1.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3257 0.6317 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4786 0.8153 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1236 0.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8381 0.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5526 0.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2670 0.7134 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5526 -0.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8381 -0.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1236 -0.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4786 -1.0385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6622 -1.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4505 -2.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6341 -2.8903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0294 -3.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4225 -3.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3257 -0.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8401 -1.4999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6837 -0.1116 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5087 -0.1116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9212 -0.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5087 -1.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7462 -0.8261 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 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 9 6 1 1 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 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 11 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 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 18 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 9 26 1 0 0 0 0 26 27 1 1 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 M END > <Name> Clentiazem > <MolecularFormula> C22H25ClN2O4S > <MolecularWeight> 448.96 > <ExactMass> 448.1224 > <HeavyAtoms> 30 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 400.04 > <RotatableBonds> 7 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 6 > <SLogP> 4.88 > <SMR> 121.00 > <TPSA> 59.08 > <Fsp3Carbons> 0.36 > <Sp3Carbons> 8 > <MolecularComplexity> 73 $$$$ Quinidine NPC 12051113412D 24 27 0 0 1 0 999 V2000 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4956 2.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1209 3.4744 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7050 4.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5224 3.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 2.7981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8886 3.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2717 3.6952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9542 4.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1360 4.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 1 0 0 0 13 11 1 6 0 0 0 13 14 1 0 0 0 0 15 14 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 6 0 0 0 21 22 2 0 0 0 0 10 23 1 0 0 0 0 6 23 1 0 0 0 0 23 24 2 0 0 0 0 3 24 1 0 0 0 0 M END > <Name> Quinidine > <MolecularFormula> C20H24N2O2 > <MolecularWeight> 324.42 > <ExactMass> 324.1838 > <HeavyAtoms> 24 > <Rings> 5 > <AromaticRings> 2 > <MolecularVolume> 303.26 > <RotatableBonds> 4 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 4 > <SLogP> 4.03 > <SMR> 96.52 > <TPSA> 45.59 > <Fsp3Carbons> 0.45 > <Sp3Carbons> 9 > <MolecularComplexity> 60 $$$$ Trandolapril NPC 12051113412D 31 33 0 0 1 0 999 V2000 -4.2561 -1.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4460 -1.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9059 -1.1359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0957 -1.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8257 -2.0714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5556 -0.6682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8257 0.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6358 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9059 1.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7160 1.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9860 1.9823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4460 2.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6358 2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3658 1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7455 -0.8241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4755 -1.6036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0156 -2.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3347 -1.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6047 -2.5391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8748 -1.1359 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 0.6877 -0.3324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0346 0.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0506 0.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6558 1.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3781 0.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3941 0.0938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0177 -0.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6968 -1.2063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1230 -1.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7243 -2.6350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9478 -1.8967 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 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 15 16 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 20 1 1 0 0 0 21 22 1 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 21 26 1 0 0 0 0 26 27 1 6 0 0 0 27 28 1 0 0 0 0 20 28 1 0 0 0 0 28 29 1 1 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 M END > <Name> Trandolapril > <MolecularFormula> C24H34N2O5 > <MolecularWeight> 430.54 > <ExactMass> 430.2468 > <HeavyAtoms> 31 > <Rings> 3 > <AromaticRings> 1 > <MolecularVolume> 425.89 > <RotatableBonds> 10 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 7 > <SLogP> 4.20 > <SMR> 118.95 > <TPSA> 95.94 > <Fsp3Carbons> 0.62 > <Sp3Carbons> 15 > <MolecularComplexity> 60 $$$$ Chlorhexidine NPC 12051113412D 34 35 0 0 0 0 999 V2000 2.1434 -8.6625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -11.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -11.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -11.5500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.9000 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 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 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 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 1 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 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 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 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 26 32 1 0 0 0 0 5 33 1 0 0 0 0 33 34 2 0 0 0 0 2 34 1 0 0 0 0 M END > <Name> Chlorhexidine > <MolecularFormula> C22H30Cl2N10 > <MolecularWeight> 505.45 > <ExactMass> 504.2032 > <HeavyAtoms> 34 > <Rings> 2 > <AromaticRings> 2 > <MolecularVolume> 456.66 > <RotatableBonds> 17 > <HydrogenBondDonors> 10 > <HydrogenBondAcceptors> 10 > <SLogP> 4.74 > <SMR> 142.78 > <TPSA> 167.58 > <Fsp3Carbons> 0.27 > <Sp3Carbons> 6 > <MolecularComplexity> 46 $$$$ Trestolone acetate NPC 12051113412D 28 31 0 0 1 0 999 V2000 0.9639 -1.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2495 -1.4097 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4650 -1.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1795 -1.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8940 -1.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6084 -1.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3229 -1.8222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6084 -0.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8940 -0.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1795 -0.5847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4650 -0.1722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4650 0.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2495 1.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9639 0.6528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9052 1.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7485 0.9077 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2335 0.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7485 -0.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9639 -0.1722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2495 -0.5847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0035 1.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4515 2.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6445 2.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7064 3.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0501 -0.9927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4650 -0.9972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2495 0.2403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1795 0.2403 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 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 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 1 0 0 0 0 14 15 1 1 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 11 20 1 0 0 0 0 16 21 1 1 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 19 25 1 6 0 0 0 11 26 1 6 0 0 0 20 27 1 1 0 0 0 10 28 1 1 0 0 0 M END > <Name> Trestolone acetate > <MolecularFormula> C21H30O3 > <MolecularWeight> 330.46 > <ExactMass> 330.2195 > <HeavyAtoms> 24 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 340.87 > <RotatableBonds> 2 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 3 > <SLogP> 4.59 > <SMR> 92.71 > <TPSA> 43.37 > <Fsp3Carbons> 0.81 > <Sp3Carbons> 17 > <MolecularComplexity> 37 $$$$ Tixocortol pivalate NPC 12051113412D 32 35 0 0 1 0 999 V2000 4.4898 1.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8156 2.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1414 2.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2910 2.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3402 1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6864 0.7799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5185 1.6033 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0431 0.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2215 1.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8753 1.7525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7461 0.3294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7578 1.1544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2310 -0.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7461 -1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0385 -0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7530 -1.1630 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7530 -1.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4675 -2.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1820 -1.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8964 -2.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6109 -1.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3254 -2.4005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6109 -1.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8964 -0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1820 -1.1630 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1820 -0.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4675 -0.7505 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4675 0.0745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1820 0.4870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7530 0.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0385 0.0745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0973 0.8974 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 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 9 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 6 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 21 23 1 0 0 0 0 23 24 1 0 0 0 0 25 24 1 0 0 0 0 25 19 1 0 0 0 0 25 26 1 0 0 0 0 27 25 1 1 0 0 0 27 16 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 1 0 0 0 28 30 1 0 0 0 0 31 30 1 0 0 0 0 11 31 1 0 0 0 0 31 15 1 0 0 0 0 31 32 1 6 0 0 0 M END > <Name> Tixocortol pivalate > <MolecularFormula> C26H38O5S > <MolecularWeight> 462.64 > <ExactMass> 462.2440 > <HeavyAtoms> 32 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 460.82 > <RotatableBonds> 5 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 5 > <SLogP> 4.95 > <SMR> 126.49 > <TPSA> 91.67 > <Fsp3Carbons> 0.81 > <Sp3Carbons> 21 > <MolecularComplexity> 47 $$$$ Vidarabine NPC 12051113412D 23 25 0 0 0 0 999 V2000 1.4943 0.9918 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 0.7288 1.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4943 -0.7325 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7288 2.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 0.8690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3611 -0.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0740 -1.5774 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0200 2.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6247 1.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7642 -0.7325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3276 -1.5774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5225 -2.0140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6247 2.1064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0321 3.2397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3088 -0.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8002 -2.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2498 -0.6764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0827 -0.2760 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.0827 -1.1010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8477 -0.6764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0827 0.4849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4943 2.3552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9674 1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 1 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 1 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 10 15 1 1 0 0 0 11 16 1 6 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 22 4 1 0 0 0 0 2 4 2 0 0 0 0 2 1 1 0 0 0 0 1 23 1 0 0 0 0 22 23 2 0 0 0 0 M END > <Name> Vidarabine > <MolecularFormula> C10H14N5O7P > <MolecularWeight> 347.22 > <ExactMass> 347.0631 > <HeavyAtoms> 23 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 248.48 > <RotatableBonds> 4 > <HydrogenBondDonors> 5 > <HydrogenBondAcceptors> 12 > <SLogP> -0.38 > <SMR> 75.41 > <TPSA> 188.14 > <Fsp3Carbons> 0.50 > <Sp3Carbons> 5 > <MolecularComplexity> 75 $$$$ Testosterone NPC 12051113412D 33 37 0 0 0 0 999 V2000 -0.7916 -1.1904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5122 -0.7774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0883 -0.7774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7916 -2.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2354 -1.1904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5122 0.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0883 0.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6948 -1.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5122 -2.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2354 -2.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9388 -0.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2354 -0.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7916 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6948 0.3018 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0057 0.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1790 -0.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9388 -2.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6593 -1.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9454 1.0793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6593 -2.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7570 1.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3712 -2.4291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0162 2.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3067 0.6436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 2.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0784 2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3774 1.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8758 3.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1747 1.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4340 2.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7916 -0.3655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5122 -1.6024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0153 -1.6346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 1 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 1 0 0 0 8 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 14 19 1 1 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 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 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 7 13 1 0 0 0 0 9 10 1 0 0 0 0 14 16 1 0 0 0 0 18 20 1 0 0 0 0 29 30 1 0 0 0 0 1 31 1 1 0 0 0 2 32 1 6 0 0 0 3 33 1 6 0 0 0 M END > <Name> Testosterone > <MolecularFormula> C27H34O3 > <MolecularWeight> 406.56 > <ExactMass> 406.2508 > <HeavyAtoms> 30 > <Rings> 5 > <AromaticRings> 1 > <MolecularVolume> 413.49 > <RotatableBonds> 4 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 3 > <SLogP> 5.96 > <SMR> 117.25 > <TPSA> 43.37 > <Fsp3Carbons> 0.63 > <Sp3Carbons> 17 > <MolecularComplexity> 38 $$$$ Quingestanol acetate NPC 12051113412D 34 38 0 0 0 0 999 V2000 6.1321 -1.3668 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3353 -1.6014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6094 -2.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1158 -0.3492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9706 -1.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3353 -2.4306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6153 -1.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2082 -0.7871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1321 -2.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7646 -0.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6153 -2.8431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9034 -1.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9034 -2.4306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6153 -3.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2046 -2.7454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9034 -4.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1995 -3.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4796 -2.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4796 -4.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7597 -2.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7597 -3.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0518 -4.0889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3238 -3.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4286 -4.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2348 -2.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9787 -3.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5702 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1622 -2.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6089 -2.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8953 -3.3968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3274 -3.2551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1094 0.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7980 0.8547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4144 0.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 1 0 0 0 3 9 1 0 0 0 0 5 10 3 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 11 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 15 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 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 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 6 9 1 0 0 0 0 12 13 1 0 0 0 0 16 17 2 0 0 0 0 20 21 1 0 0 0 0 26 27 1 0 0 0 0 15 28 1 1 0 0 0 1 2 1 0 0 0 0 11 29 1 1 0 0 0 1 3 1 0 0 0 0 13 30 1 6 0 0 0 1 4 1 1 0 0 0 6 31 1 6 0 0 0 1 5 1 6 0 0 0 4 32 1 0 0 0 0 2 6 1 0 0 0 0 32 33 2 0 0 0 0 2 7 1 0 0 0 0 32 34 1 0 0 0 0 M END > <Name> Quingestanol acetate > <MolecularFormula> C27H36O3 > <MolecularWeight> 408.57 > <ExactMass> 408.2664 > <HeavyAtoms> 30 > <Rings> 5 > <AromaticRings> 0 > <MolecularVolume> 427.03 > <RotatableBonds> 4 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 3 > <SLogP> 6.52 > <SMR> 118.25 > <TPSA> 35.53 > <Fsp3Carbons> 0.74 > <Sp3Carbons> 20 > <MolecularComplexity> 38 $$$$ Triamcinolone acetonide phosphate NPC 12051113412D 37 41 0 0 0 0 999 V2000 2.4128 -3.0823 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6282 -3.3719 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8977 -3.7497 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0444 -2.4744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4060 -2.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6282 -4.1622 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9360 -2.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6282 -2.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6034 -3.5438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5789 -2.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6699 -1.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0714 -1.6504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9360 -4.5843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2065 -3.3719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1676 -2.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7281 -2.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6650 -0.9955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2065 -4.1622 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9360 -5.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4081 -2.8316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5263 -4.5843 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2031 -4.9152 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2065 -5.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5263 -5.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2557 -4.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5263 -3.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2557 -5.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9650 -4.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9650 -5.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5187 -5.7460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6214 -4.9692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9326 -3.7737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6580 -0.2449 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.4047 -0.2449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6540 0.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9073 -0.2409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4128 -4.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 1 0 0 0 2 7 1 0 0 0 0 2 8 1 1 0 0 0 3 9 1 6 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 1 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 18 21 1 0 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 1 0 0 0 0 21 26 1 1 0 0 0 24 27 2 0 0 0 0 25 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 9 10 1 0 0 0 0 14 18 1 0 0 0 0 23 24 1 0 0 0 0 28 29 1 0 0 0 0 6 31 1 6 0 0 0 13 32 1 1 0 0 0 17 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 1 4 1 6 0 0 0 33 36 1 0 0 0 0 6 37 1 0 0 0 0 2 6 1 0 0 0 0 1 2 1 0 0 0 0 37 3 1 0 0 0 0 1 3 1 0 0 0 0 M END > <Name> Triamcinolone acetonide phosphate > <MolecularFormula> C24H32FO9P > <MolecularWeight> 514.48 > <ExactMass> 514.1768 > <HeavyAtoms> 35 > <Rings> 5 > <AromaticRings> 0 > <MolecularVolume> 456.41 > <RotatableBonds> 4 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 9 > <SLogP> 4.59 > <SMR> 122.28 > <TPSA> 143.73 > <Fsp3Carbons> 0.75 > <Sp3Carbons> 18 > <MolecularComplexity> 65 $$$$ Stirofos NPC 12051113412D 19 19 0 0 0 0 999 V2000 2.5168 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 0.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1022 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1185 1.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7483 -0.2954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7675 1.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2854 -0.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5021 -1.0134 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2846 1.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5756 -0.3017 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.3605 1.8340 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8818 0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 1.8568 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3930 -0.3021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5694 -1.1291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5783 0.5316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0523 0.4896 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8135 0.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2776 -1.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 9 12 1 0 0 0 0 M END > <Name> Stirofos > <MolecularFormula> C10H9Cl4O4P > <MolecularWeight> 365.96 > <ExactMass> 363.8993 > <HeavyAtoms> 19 > <Rings> 1 > <AromaticRings> 1 > <MolecularVolume> 263.57 > <RotatableBonds> 5 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 4 > <SLogP> 5.60 > <SMR> 78.01 > <TPSA> 44.76 > <Fsp3Carbons> 0.20 > <Sp3Carbons> 2 > <MolecularComplexity> 37 $$$$ Benphothiamine NPC 12051113412D 31 32 0 0 0 0 999 V2000 -1.6758 0.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9614 0.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9614 1.7897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6758 2.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6758 3.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9614 3.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9614 4.2647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6758 4.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6758 5.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3903 4.2647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3903 3.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1048 3.0272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2469 2.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2469 3.0272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2469 0.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4676 0.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1821 0.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8965 0.9647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6110 0.5522 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.0235 1.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1985 -0.1623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3255 0.1397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2469 -0.2728 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4676 -0.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1821 -0.2728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4676 -1.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2469 -1.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2469 -2.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4676 -3.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1821 -2.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1821 -1.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 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 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 5 11 2 0 0 0 0 11 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 2 15 2 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 19 21 1 0 0 0 0 19 22 2 0 0 0 0 15 23 1 0 0 0 0 23 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 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 26 31 2 0 0 0 0 M END > <Name> Benphothiamine > <MolecularFormula> C19H23N4O6PS > <MolecularWeight> 466.45 > <ExactMass> 466.1076 > <HeavyAtoms> 31 > <Rings> 2 > <AromaticRings> 2 > <MolecularVolume> 402.06 > <RotatableBonds> 10 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 10 > <SLogP> 3.26 > <SMR> 116.68 > <TPSA> 155.94 > <Fsp3Carbons> 0.26 > <Sp3Carbons> 5 > <MolecularComplexity> 73 $$$$ Tamoxifen NPC 12051113412D 28 30 0 0 0 0 999 V2000 -0.9631 -0.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6707 -0.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2174 -0.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9631 -1.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6707 0.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3990 -0.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4902 -0.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2174 0.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2589 -1.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6810 -1.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9596 1.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3817 1.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1100 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 -0.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4902 1.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2589 -2.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6810 -2.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9596 1.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3852 1.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 0.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9872 -3.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6707 2.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9364 1.1080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6717 0.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3931 1.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1111 0.7110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8117 1.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1111 -0.1622 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 18 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 15 20 2 0 0 0 0 17 21 2 0 0 0 0 19 22 1 0 0 0 0 M END > <Name> Tamoxifen > <MolecularFormula> C26H29NO > <MolecularWeight> 371.51 > <ExactMass> 371.2249 > <HeavyAtoms> 28 > <Rings> 3 > <AromaticRings> 3 > <MolecularVolume> 381.97 > <RotatableBonds> 8 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 2 > <SLogP> 6.57 > <SMR> 120.56 > <TPSA> 12.47 > <Fsp3Carbons> 0.23 > <Sp3Carbons> 6 > <MolecularComplexity> 48 $$$$ Fostriecin NPC 12051113412D 29 29 0 0 0 0 999 V2000 -0.2643 -0.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9191 -0.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3550 -0.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2643 0.5759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6056 -0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3669 -1.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5464 -1.1835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0414 -0.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9035 1.1637 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.2329 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7556 -0.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0414 0.5484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9902 2.0081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7753 0.8956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0197 1.4636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8799 -0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4420 -0.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5663 -0.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8799 0.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1837 -0.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2685 -0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5821 1.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8702 -0.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2685 0.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9786 -0.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5408 -0.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2824 -0.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9018 -0.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6711 -0.3393 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 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 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 18 21 1 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 21 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 22 24 2 0 0 0 0 M END > <Name> Fostriecin > <MolecularFormula> C19H27O9P > <MolecularWeight> 430.39 > <ExactMass> 430.1393 > <HeavyAtoms> 29 > <Rings> 1 > <AromaticRings> 0 > <MolecularVolume> 408.00 > <RotatableBonds> 11 > <HydrogenBondDonors> 5 > <HydrogenBondAcceptors> 9 > <SLogP> 2.83 > <SMR> 107.71 > <TPSA> 155.82 > <Fsp3Carbons> 0.42 > <Sp3Carbons> 8 > <MolecularComplexity> 52 $$$$ Fluocortolone NPC 12051113412D 27 30 0 0 1 0 999 V2000 3.0053 -0.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1803 -0.2236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6953 0.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9107 0.1889 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1963 0.6014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1963 1.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5182 1.8389 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5182 2.6639 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2327 1.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9472 1.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6616 1.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3761 1.8389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6616 0.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9472 0.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2327 0.6014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2327 -0.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5182 0.1889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5182 -0.6361 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2327 -1.0486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1963 -1.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9107 -0.6361 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8520 -1.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6953 -0.8910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9503 -1.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7573 -1.8472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3982 -2.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6532 -3.0734 0.0000 O 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 1 0 0 0 5 4 1 0 0 0 0 5 6 1 6 0 0 0 6 7 1 0 0 0 0 7 8 1 1 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 15 14 1 0 0 0 0 15 9 1 0 0 0 0 15 16 1 1 0 0 0 17 15 1 6 0 0 0 17 5 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 1 0 0 0 18 20 1 0 0 0 0 21 20 1 0 0 0 0 4 21 1 0 0 0 0 21 22 1 1 0 0 0 21 23 1 0 0 0 0 23 2 1 0 0 0 0 23 24 1 1 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > <Name> Fluocortolone > <MolecularFormula> C22H29FO4 > <MolecularWeight> 376.46 > <ExactMass> 376.2050 > <HeavyAtoms> 27 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 370.39 > <RotatableBonds> 2 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 4 > <SLogP> 3.49 > <SMR> 99.93 > <TPSA> 74.60 > <Fsp3Carbons> 0.73 > <Sp3Carbons> 16 > <MolecularComplexity> 47 $$$$ Sulbactam pivoxil NPC 12051113412D 23 24 0 0 1 0 999 V2000 4.7773 -3.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9704 -3.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1419 -2.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7988 -3.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1634 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6113 -3.5650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9084 -2.1672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1015 -1.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8465 -1.2111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0396 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4875 -1.6527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 -0.2549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8250 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4084 -0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 1.0799 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4491 1.8336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4991 1.4924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9883 0.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9883 0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 10 1 6 0 0 0 12 13 1 0 0 0 0 14 13 1 1 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 12 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 M END > <Name> Sulbactam pivoxil > <MolecularFormula> C14H21NO7S > <MolecularWeight> 347.38 > <ExactMass> 347.1039 > <HeavyAtoms> 23 > <Rings> 2 > <AromaticRings> 0 > <MolecularVolume> 309.16 > <RotatableBonds> 6 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 8 > <SLogP> 2.15 > <SMR> 80.12 > <TPSA> 107.05 > <Fsp3Carbons> 0.79 > <Sp3Carbons> 11 > <MolecularComplexity> 64 $$$$ Alemcinal NPC 12051113412D 49 52 0 0 0 0 999 V2000 6.1744 -4.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9993 -4.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3975 -4.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7477 -4.2429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6059 -3.4182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3892 -5.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9559 -5.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 -3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9792 -3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9375 -2.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7058 -1.9741 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5297 -2.0162 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9739 -1.3260 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6025 -0.5941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7786 -0.5519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4417 0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6207 0.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4462 -0.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6075 -2.1055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4325 -2.1113 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6176 -0.6815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1959 -1.3905 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6417 -2.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1959 -3.5334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2000 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 -2.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7959 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3959 -1.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 -0.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3584 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6250 -0.0209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6450 -2.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4699 -2.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8708 -1.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4551 -0.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6301 -0.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2209 -1.5633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4208 -1.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6125 -1.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8625 -0.7209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4459 -0.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5750 -1.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5709 -1.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4292 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0084 -3.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 -1.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 6 1 0 0 0 0 24 25 2 0 0 0 0 1 4 1 0 0 0 0 17 26 1 0 0 0 0 1 7 1 0 0 0 0 21 27 1 1 0 0 0 12 13 1 0 0 0 0 20 28 1 1 0 0 0 13 14 1 0 0 0 0 13 29 1 1 0 0 0 14 15 1 0 0 0 0 22 30 1 6 0 0 0 15 16 1 0 0 0 0 19 31 1 6 0 0 0 2 3 1 0 0 0 0 15 32 1 6 0 0 0 4 8 1 0 0 0 0 15 33 1 1 0 0 0 3 9 1 0 0 0 0 14 34 1 6 0 0 0 35 36 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 35 40 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 34 1 0 0 0 0 11 12 1 0 0 0 0 38 41 1 0 0 0 0 19 22 1 0 0 0 0 35 42 1 0 0 0 0 18 21 1 0 0 0 0 37 43 1 0 0 0 0 21 22 1 0 0 0 0 43 44 1 0 0 0 0 3 5 1 0 0 0 0 43 45 1 0 0 0 0 20 23 1 0 0 0 0 45 46 1 0 0 0 0 12 10 1 6 0 0 0 1 2 1 0 0 0 0 5 47 1 0 0 0 0 18 32 1 0 0 0 0 11 24 1 0 0 0 0 28 48 1 0 0 0 0 23 24 1 0 0 0 0 11 49 1 6 0 0 0 M END > <Name> Alemcinal > <MolecularFormula> C38H67NO10 > <MolecularWeight> 697.94 > <ExactMass> 697.4765 > <HeavyAtoms> 49 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 710.14 > <RotatableBonds> 8 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 11 > <SLogP> 8.92 > <SMR> 192.05 > <TPSA> 133.66 > <Fsp3Carbons> 0.92 > <Sp3Carbons> 35 > <MolecularComplexity> 64 $$$$ Lobeline NPC 12051113412D 26 28 0 0 0 0 999 V2000 -0.0172 0.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0018 0.0990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7085 -0.3268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4305 0.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1218 -1.1783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8592 0.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8746 0.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5967 1.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3033 0.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2879 0.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5659 -0.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6931 -1.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0289 -1.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7356 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7202 -0.3001 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4268 0.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1489 -0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1643 -1.0983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8556 0.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5776 -0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 0.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2688 1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5469 1.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8402 0.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1526 0.4714 0.0000 H 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 6 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 5 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 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 3 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 2 16 1 0 0 0 0 16 17 1 6 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 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 20 25 2 0 0 0 0 5 26 1 1 0 0 0 M END > <Name> Lobeline > <MolecularFormula> C22H27NO2 > <MolecularWeight> 337.46 > <ExactMass> 337.2042 > <HeavyAtoms> 25 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 340.38 > <RotatableBonds> 6 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 3 > <SLogP> 4.81 > <SMR> 101.62 > <TPSA> 40.54 > <Fsp3Carbons> 0.41 > <Sp3Carbons> 9 > <MolecularComplexity> 52 $$$$ Loracarbef NPC 12051113412D 25 27 0 0 0 0 999 V2000 2.2718 0.7769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2718 1.5557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4280 0.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0267 0.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 1.5557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9891 1.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8780 0.1825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7065 0.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0267 -0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7346 1.9998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7065 1.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4443 0.3464 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3435 -0.8936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7304 -0.8936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 1.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6899 1.9998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0376 0.7906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4107 1.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6899 2.8367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1383 1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4107 0.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8556 1.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1247 0.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8556 0.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2718 2.3807 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 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 1 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 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 1 0 0 0 18 20 1 0 0 0 0 18 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 3 5 1 0 0 0 0 8 11 1 0 0 0 0 23 24 2 0 0 0 0 2 25 1 6 0 0 0 M END > <Name> Loracarbef > <MolecularFormula> C16H16ClN3O4 > <MolecularWeight> 349.77 > <ExactMass> 349.0829 > <HeavyAtoms> 24 > <Rings> 3 > <AromaticRings> 1 > <MolecularVolume> 302.27 > <RotatableBonds> 4 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 7 > <SLogP> 1.28 > <SMR> 86.71 > <TPSA> 112.73 > <Fsp3Carbons> 0.31 > <Sp3Carbons> 5 > <MolecularComplexity> 57 $$$$ Clobetasone NPC 12051113412D 30 33 0 0 0 0 999 V2000 2.8945 -5.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8945 -6.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6074 -6.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6074 -5.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3200 -5.5349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3210 -6.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0329 -6.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7482 -6.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0308 -5.1187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7429 -5.5353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7507 -3.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0316 -4.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4626 -4.3048 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4520 -5.1257 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7265 -4.7297 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2505 -4.0562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1773 -6.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3126 -3.8790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2460 -3.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9591 -2.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5285 -2.8139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9632 -3.6607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0259 -5.9434 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4440 -5.9476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5519 -4.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4565 -3.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7350 -4.7089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3126 -4.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9549 -1.9840 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2333 -5.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 1 2 1 0 0 0 0 2 17 2 0 0 0 0 12 18 2 0 0 0 0 5 9 1 0 0 0 0 16 19 1 1 0 0 0 6 7 1 0 0 0 0 19 20 1 0 0 0 0 7 8 1 0 0 0 0 19 21 2 0 0 0 0 8 10 1 0 0 0 0 16 22 1 6 0 0 0 9 10 1 0 0 0 0 9 23 1 6 0 0 0 14 24 1 6 0 0 0 15 25 1 1 0 0 0 1 4 2 0 0 0 0 13 26 1 1 0 0 0 2 3 1 0 0 0 0 10 27 1 1 0 0 0 9 12 1 0 0 0 0 5 28 1 1 0 0 0 10 14 1 0 0 0 0 20 29 1 0 0 0 0 13 11 1 0 0 0 0 11 12 1 0 0 0 0 3 6 2 0 0 0 0 14 30 1 0 0 0 0 13 14 1 0 0 0 0 16 13 1 0 0 0 0 30 15 1 0 0 0 0 16 15 1 0 0 0 0 M END > <Name> Clobetasone > <MolecularFormula> C22H26ClFO4 > <MolecularWeight> 408.89 > <ExactMass> 408.1504 > <HeavyAtoms> 28 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 382.96 > <RotatableBonds> 2 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 4 > <SLogP> 4.21 > <SMR> 104.09 > <TPSA> 71.44 > <Fsp3Carbons> 0.68 > <Sp3Carbons> 15 > <MolecularComplexity> 47 $$$$ Estradiol cypionate NPC 12051113412D 32 36 0 0 0 0 999 V2000 0.1753 -1.1170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5430 -1.5329 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1753 -0.2956 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9658 -1.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2511 -1.1170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5430 -2.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9658 -0.0378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5430 0.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1272 0.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4539 -0.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9694 -1.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2511 -0.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2511 -2.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0311 0.7080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9694 -2.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6843 -1.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7838 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6843 -2.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4129 -1.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7666 1.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5606 0.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4129 -2.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4678 2.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1279 -2.7771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4506 3.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1036 3.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7735 3.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8321 4.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0106 4.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1684 -1.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5499 -0.7011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 -1.9419 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 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 2 0 0 0 0 11 16 1 0 0 0 0 14 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 2 0 0 0 0 18 22 2 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 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 19 22 1 0 0 0 0 28 29 1 0 0 0 0 1 30 1 6 0 0 0 2 31 1 1 0 0 0 5 32 1 6 0 0 0 M END > <Name> Estradiol cypionate > <MolecularFormula> C26H36O3 > <MolecularWeight> 396.56 > <ExactMass> 396.2664 > <HeavyAtoms> 29 > <Rings> 5 > <AromaticRings> 1 > <MolecularVolume> 401.47 > <RotatableBonds> 5 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 3 > <SLogP> 6.42 > <SMR> 114.31 > <TPSA> 46.53 > <Fsp3Carbons> 0.73 > <Sp3Carbons> 19 > <MolecularComplexity> 42 $$$$ Cilobamine NPC 12051113412D 21 23 0 0 0 0 999 V2000 3.2270 -4.5203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9637 -4.3482 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4150 -4.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7537 -3.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2392 -5.3522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3216 -3.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6854 -5.1760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8748 -4.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1387 -5.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5719 -4.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0639 -3.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5372 -3.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8672 -2.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4540 -4.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0618 -4.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3258 -5.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5922 -4.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1037 -5.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7865 -4.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5130 -3.5830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 -5.1447 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 6 0 0 0 2 6 1 0 0 0 0 2 7 1 6 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 19 21 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 16 19 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 M END > <Name> Cilobamine > <MolecularFormula> C17H23Cl2NO > <MolecularWeight> 328.28 > <ExactMass> 327.1157 > <HeavyAtoms> 21 > <Rings> 4 > <AromaticRings> 1 > <MolecularVolume> 293.17 > <RotatableBonds> 3 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 2 > <SLogP> 4.94 > <SMR> 88.89 > <TPSA> 32.26 > <Fsp3Carbons> 0.65 > <Sp3Carbons> 11 > <MolecularComplexity> 53 $$$$ Sitagliptin NPC 12051113412D 28 30 0 0 1 0 999 V2000 -0.9659 1.3797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0663 0.5609 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4073 0.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4524 1.2059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0110 -0.1093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9107 -0.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5696 -1.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3290 -1.1021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4294 -0.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7704 0.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2392 -0.1256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6393 -0.8471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0768 -1.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2344 -2.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0442 -2.1028 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4245 -2.4180 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3919 -3.0702 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8256 0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4846 0.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3842 1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0432 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9428 2.8688 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8025 1.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4615 2.2238 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9029 0.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2439 0.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3443 -0.4067 0.0000 F 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 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 10 11 1 0 0 0 0 6 11 1 0 0 0 0 10 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 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 2 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 22 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 20 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > <Name> Sitagliptin > <MolecularFormula> C16H15F6N5O > <MolecularWeight> 407.31 > <ExactMass> 407.1181 > <HeavyAtoms> 28 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 310.85 > <RotatableBonds> 5 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 6 > <SLogP> 2.59 > <SMR> 84.06 > <TPSA> 77.04 > <Fsp3Carbons> 0.44 > <Sp3Carbons> 7 > <MolecularComplexity> 67 $$$$ Doxibetasol NPC 12051113412D 29 32 0 0 0 0 999 V2000 -1.5042 -1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5042 -2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7921 -2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7921 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0801 -1.6958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0791 -2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6320 -2.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3465 -2.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6299 -1.2801 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3451 -1.6986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3530 -0.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6307 -0.4538 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0682 -0.4627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0580 -1.2917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3325 -0.8949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8558 -0.2215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2208 -2.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0875 -0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0875 -0.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 -0.8708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8212 0.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1545 -0.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8483 0.6059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 -2.1042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 -2.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8171 1.0976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5337 -0.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8394 -1.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 3 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 17 2 0 0 0 0 8 10 1 0 0 0 0 5 18 1 1 0 0 0 9 10 1 0 0 0 0 12 19 1 1 0 0 0 3 6 2 0 0 0 0 10 20 1 1 0 0 0 5 4 1 0 0 0 0 13 21 1 1 0 0 0 5 6 1 0 0 0 0 16 22 1 1 0 0 0 15 23 1 1 0 0 0 9 12 1 0 0 0 0 16 24 1 6 0 0 0 10 14 1 0 0 0 0 9 25 1 6 0 0 0 13 11 1 0 0 0 0 14 26 1 6 0 0 0 11 12 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 14 29 1 0 0 0 0 13 14 1 0 0 0 0 16 13 1 0 0 0 0 29 15 1 0 0 0 0 16 15 1 0 0 0 0 M END > <Name> Doxibetasol > <MolecularFormula> C22H29FO4 > <MolecularWeight> 376.46 > <ExactMass> 376.2050 > <HeavyAtoms> 27 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 370.39 > <RotatableBonds> 1 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 4 > <SLogP> 3.78 > <SMR> 100.07 > <TPSA> 74.60 > <Fsp3Carbons> 0.73 > <Sp3Carbons> 16 > <MolecularComplexity> 46 $$$$ Fazadinium NPC 12051113412D 34 39 0 0 0 0 999 V2000 -0.8556 -2.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1105 -2.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6256 -1.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1994 -1.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6119 -2.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4369 -2.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8494 -1.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4369 -0.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6119 -0.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1105 -0.7235 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8556 0.0611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0486 0.2326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2064 1.0173 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.9910 1.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9910 2.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 2.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2064 2.3521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1292 3.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9497 3.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4346 2.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0990 1.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2786 1.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 0.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5722 -0.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2396 -0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9933 -0.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0795 0.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4121 1.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8951 -0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6096 -0.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3241 -0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3241 -1.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6096 -2.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8951 -1.8034 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 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 4 9 2 0 0 0 0 3 10 1 0 0 0 0 11 10 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 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 13 22 2 0 0 0 0 17 22 1 0 0 0 0 14 23 1 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 2 0 0 0 0 10 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 33 34 1 0 0 0 0 2 34 1 0 0 0 0 29 34 1 0 0 0 0 M CHG 2 10 1 13 1 M END > <Name> Fazadinium > <MolecularFormula> C28H24N6+2 > <MolecularWeight> 444.53 > <ExactMass> 444.2062 > <HeavyAtoms> 34 > <Rings> 6 > <AromaticRings> 4 > <MolecularVolume> 404.24 > <RotatableBonds> 4 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 6 > <SLogP> 6.77 > <SMR> 138.25 > <TPSA> 42.34 > <Fsp3Carbons> 0.07 > <Sp3Carbons> 2 > <MolecularComplexity> 49 $$$$ Protokylol NPC 12051113412D 24 26 0 0 0 0 999 V2000 -0.4771 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4771 -0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1916 -0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9061 -0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9061 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6205 0.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3350 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1196 0.7534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6045 0.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1196 -0.5815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3350 -0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6205 -0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2374 -0.7391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9518 -0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6663 -0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6663 -1.5641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3808 -0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0952 -0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8097 -0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8097 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5242 0.9109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0952 0.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0952 1.7359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3808 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 17 24 2 0 0 0 0 M END > <Name> Protokylol > <MolecularFormula> C18H21NO5 > <MolecularWeight> 331.36 > <ExactMass> 331.1420 > <HeavyAtoms> 24 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 300.19 > <RotatableBonds> 6 > <HydrogenBondDonors> 4 > <HydrogenBondAcceptors> 6 > <SLogP> 2.65 > <SMR> 89.47 > <TPSA> 95.32 > <Fsp3Carbons> 0.33 > <Sp3Carbons> 6 > <MolecularComplexity> 56 $$$$ Methylprednisolone aceponate NPC 12051113412D 38 41 0 0 0 0 999 V2000 -1.2722 -1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2734 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 -2.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5604 -1.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1545 -1.4658 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1538 -2.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8670 -2.7084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5855 -2.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8638 -1.0506 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5823 -1.4717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5936 0.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8699 -0.2264 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3033 -0.2349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2961 -1.0568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0829 -1.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -0.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 0.0134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9882 -2.7101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1676 -0.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2934 0.4278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 -0.6468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3238 0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4573 -3.2848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2330 -3.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8762 -1.8755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 -1.8814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9193 0.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1577 0.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8006 1.4071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4160 1.7433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3234 -0.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1483 -0.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9025 -1.4252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5524 -1.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2237 1.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7731 1.2960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4819 2.6950 0.0000 C 0 0 0 0 0 0 0 0 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 5 19 1 1 0 0 0 9 10 1 0 0 0 0 12 20 1 1 0 0 0 5 4 1 0 0 0 0 10 21 1 1 0 0 0 4 1 2 0 0 0 0 13 22 1 1 0 0 0 5 6 1 0 0 0 0 7 23 1 1 0 0 0 7 24 1 6 0 0 0 9 12 1 0 0 0 0 9 25 1 6 0 0 0 10 14 1 0 0 0 0 14 26 1 6 0 0 0 13 11 1 0 0 0 0 17 27 1 0 0 0 0 11 12 1 0 0 0 0 17 28 1 6 0 0 0 13 14 1 0 0 0 0 27 29 1 0 0 0 0 2 3 1 0 0 0 0 27 30 2 0 0 0 0 3 6 2 0 0 0 0 29 31 1 0 0 0 0 1 2 1 0 0 0 0 28 32 1 0 0 0 0 5 9 1 0 0 0 0 32 33 1 0 0 0 0 6 7 1 0 0 0 0 32 34 2 0 0 0 0 14 15 1 0 0 0 0 33 35 1 0 0 0 0 15 16 1 0 0 0 0 31 36 1 0 0 0 0 16 17 1 0 0 0 0 36 37 2 0 0 0 0 17 13 1 0 0 0 0 36 38 1 0 0 0 0 M END > <Name> Methylprednisolone aceponate > <MolecularFormula> C27H36O7 > <MolecularWeight> 472.57 > <ExactMass> 472.2461 > <HeavyAtoms> 34 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 471.91 > <RotatableBonds> 7 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 7 > <SLogP> 4.19 > <SMR> 124.82 > <TPSA> 106.97 > <Fsp3Carbons> 0.70 > <Sp3Carbons> 19 > <MolecularComplexity> 47 $$$$ Raclopride NPC 12051113412D 22 23 0 0 0 0 999 V2000 1.1156 0.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1156 -0.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8213 0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3859 0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7834 -1.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3859 -1.0809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5511 0.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8350 1.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3232 0.1514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3859 1.4354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5511 -0.6712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7834 -1.9414 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3859 -1.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2808 0.5507 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0427 0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7483 0.1514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5194 0.4991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8482 -0.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0702 -0.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6916 1.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6572 -0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4764 1.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 9 15 1 0 0 0 0 16 15 1 6 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 7 11 2 0 0 0 0 19 21 1 0 0 0 0 M END > <Name> Raclopride > <MolecularFormula> C15H20Cl2N2O3 > <MolecularWeight> 347.24 > <ExactMass> 346.0851 > <HeavyAtoms> 22 > <Rings> 2 > <AromaticRings> 1 > <MolecularVolume> 300.67 > <RotatableBonds> 5 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 5 > <SLogP> 4.06 > <SMR> 89.26 > <TPSA> 61.80 > <Fsp3Carbons> 0.53 > <Sp3Carbons> 8 > <MolecularComplexity> 66 $$$$ Clotixamide NPC 12051113412D 30 33 0 0 0 0 999 V2000 -1.3813 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0958 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3813 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0958 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8103 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3813 -2.7225 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8103 -2.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5247 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 -2.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5247 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2392 -1.0725 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 1.4025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 2.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 2.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 2.2275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 2.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9055 2.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 2.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3345 2.2275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 3.4650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0489 2.6400 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 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 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 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 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 2 0 0 0 0 28 30 1 0 0 0 0 7 10 1 0 0 0 0 12 16 2 0 0 0 0 14 18 1 0 0 0 0 23 24 1 0 0 0 0 M END > <Name> Clotixamide > <MolecularFormula> C24H28ClN3OS > <MolecularWeight> 442.02 > <ExactMass> 441.1642 > <HeavyAtoms> 30 > <Rings> 4 > <AromaticRings> 2 > <MolecularVolume> 406.91 > <RotatableBonds> 6 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 4 > <SLogP> 6.09 > <SMR> 128.22 > <TPSA> 35.58 > <Fsp3Carbons> 0.38 > <Sp3Carbons> 9 > <MolecularComplexity> 66 $$$$ Rapacuronium NPC 12051113412D 43 48 0 0 1 0 999 V2000 3.8077 -2.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0007 -2.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7458 -1.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2978 -1.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9388 -1.8281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 -1.0435 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1688 -0.3761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6839 0.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8992 0.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1848 0.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1848 1.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5297 1.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2442 1.2739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9587 1.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6731 1.2739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3876 1.6864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3876 2.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6731 2.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1021 2.9239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6731 0.4489 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9587 0.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2442 0.4489 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2442 -0.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5297 0.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5297 -0.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1848 -1.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8992 -0.7886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8405 -1.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3876 0.0364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1021 0.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8165 0.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8165 -0.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1021 -1.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3876 -0.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9938 -0.3761 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5813 0.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8668 0.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8668 1.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4063 -1.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2313 -1.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6438 -0.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2313 0.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4063 0.3384 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 3 5 1 0 0 0 0 6 5 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 1 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 1 1 0 0 0 14 15 1 0 0 0 0 15 16 1 1 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 15 20 1 0 0 0 0 20 21 1 1 0 0 0 21 22 1 0 0 0 0 13 22 1 0 0 0 0 22 23 1 1 0 0 0 22 24 1 0 0 0 0 10 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 6 27 1 0 0 0 0 9 27 1 0 0 0 0 27 28 1 6 0 0 0 20 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 29 34 1 0 0 0 0 7 35 1 0 0 0 0 35 36 1 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 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 35 43 1 0 0 0 0 M CHG 1 35 1 M END > <Name> Rapacuronium > <MolecularFormula> C37H61N2O4+ > <MolecularWeight> 597.89 > <ExactMass> 597.4631 > <HeavyAtoms> 43 > <Rings> 6 > <AromaticRings> 0 > <MolecularVolume> 625.06 > <RotatableBonds> 9 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 6 > <SLogP> 9.48 > <SMR> 174.63 > <TPSA> 55.84 > <Fsp3Carbons> 0.89 > <Sp3Carbons> 33 > <MolecularComplexity> 58 $$$$ Atropine n-oxide NPC 12051113412D 22 24 0 0 1 0 999 V2000 0.8111 0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4999 -0.1173 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3203 -0.0281 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0605 -0.5572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7400 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1197 -1.6427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6396 -0.9304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6113 -0.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1275 -1.3591 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9893 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5393 -2.0740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1261 -2.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3011 -2.7872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5379 -3.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3629 -3.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7747 -4.2186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1247 -4.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 -4.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1233 -5.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2983 -5.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8865 -4.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2997 -4.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 1 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 6 0 0 0 9 11 1 1 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 M CHG 2 2 1 3 -1 M END > <Name> Atropine n-oxide > <MolecularFormula> C17H23NO4 > <MolecularWeight> 305.37 > <ExactMass> 305.1627 > <HeavyAtoms> 22 > <Rings> 3 > <AromaticRings> 1 > <MolecularVolume> 290.28 > <RotatableBonds> 5 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 5 > <SLogP> 3.09 > <SMR> 83.77 > <TPSA> 69.59 > <Fsp3Carbons> 0.59 > <Sp3Carbons> 10 > <MolecularComplexity> 67 $$$$ Cefovecin NPC 12051113412D 31 34 0 0 0 0 999 V2000 3.1170 -1.1591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3908 -1.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6887 -1.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7129 -0.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4390 0.0987 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1411 -0.3344 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9657 -0.3586 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9417 -1.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -2.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6405 -2.7666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0688 -2.8083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2189 -1.1513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 -1.5088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8523 -2.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0406 -2.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3508 -1.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5078 -1.7834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5659 0.2075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3562 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5463 -0.8320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9564 0.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7466 0.3002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3468 0.8662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1567 1.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0723 2.4800 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8751 2.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3039 1.9653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7662 1.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0050 1.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1930 3.4313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3778 0.4559 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 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 1 8 1 0 0 0 0 1 6 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 9 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 12 16 1 0 0 0 0 13 3 1 6 0 0 0 8 17 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 23 24 1 0 0 0 0 22 23 1 0 0 0 0 21 22 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 28 29 2 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 21 28 1 0 0 0 0 18 19 1 0 0 0 0 7 18 1 6 0 0 0 6 31 1 1 0 0 0 M END > <Name> Cefovecin > <MolecularFormula> C17H19N5O6S2 > <MolecularWeight> 453.49 > <ExactMass> 453.0777 > <HeavyAtoms> 30 > <Rings> 4 > <AromaticRings> 1 > <MolecularVolume> 368.60 > <RotatableBonds> 6 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 11 > <SLogP> 1.42 > <SMR> 111.25 > <TPSA> 158.51 > <Fsp3Carbons> 0.47 > <Sp3Carbons> 8 > <MolecularComplexity> 83 $$$$ Hetacillin NPC 12051113412D 28 31 0 0 0 0 999 V2000 0.3585 -0.1679 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1881 -0.1679 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4358 0.0678 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 0.3585 -0.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1881 -0.9879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9758 0.0904 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6844 0.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0782 -0.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2356 -1.5723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9758 -1.2430 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4633 -0.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5142 0.8426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2034 1.5174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7693 0.0419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5618 -0.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4884 -0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2309 -2.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0768 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0768 -1.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0308 1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0413 -2.2050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6723 -2.6474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5270 2.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8249 1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0502 2.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3383 2.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8702 2.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1881 0.6571 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 1 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 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 10 17 1 6 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 6 0 0 0 17 21 1 0 0 0 0 17 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 2 0 0 0 0 25 27 2 0 0 0 0 4 5 1 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 26 27 1 0 0 0 0 2 28 1 6 0 0 0 M END > <Name> Hetacillin > <MolecularFormula> C19H23N3O4S > <MolecularWeight> 389.47 > <ExactMass> 389.1409 > <HeavyAtoms> 27 > <Rings> 4 > <AromaticRings> 1 > <MolecularVolume> 347.75 > <RotatableBonds> 3 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 7 > <SLogP> 2.84 > <SMR> 103.32 > <TPSA> 89.95 > <Fsp3Carbons> 0.53 > <Sp3Carbons> 10 > <MolecularComplexity> 63 $$$$ Reboxetine NPC 12051113412D 25 27 0 0 0 0 999 V2000 -0.3723 -0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3734 -1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3414 -1.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0578 -1.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0550 -0.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3396 0.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3412 -2.3485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3734 -2.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3736 -3.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7730 -1.5216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4868 -1.1079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2019 -1.5193 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4855 -0.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 0.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1985 0.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4828 1.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 0.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7711 0.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1991 -2.3469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9101 -2.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6264 -2.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6271 -1.5222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9115 -1.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1863 -0.6869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7723 -0.6954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13 14 2 0 0 0 0 2 3 1 0 0 0 0 14 15 1 0 0 0 0 3 7 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 7 8 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 12 19 1 0 0 0 0 3 4 2 0 0 0 0 8 9 1 0 0 0 0 1 2 2 0 0 0 0 4 10 1 0 0 0 0 4 5 1 0 0 0 0 12 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 10 11 1 0 0 0 0 12 24 1 6 0 0 0 11 12 1 0 0 0 0 5 6 2 0 0 0 0 11 13 1 0 0 0 0 6 1 1 0 0 0 0 11 25 1 6 0 0 0 M END > <Name> Reboxetine > <MolecularFormula> C19H23NO3 > <MolecularWeight> 313.39 > <ExactMass> 313.1678 > <HeavyAtoms> 23 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 299.91 > <RotatableBonds> 6 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 4 > <SLogP> 4.62 > <SMR> 92.50 > <TPSA> 41.79 > <Fsp3Carbons> 0.37 > <Sp3Carbons> 7 > <MolecularComplexity> 57 $$$$ Demeclocycline NPC 12051113412D 36 39 0 0 0 0 999 V2000 5.3087 -4.2545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3087 -3.4298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0252 -4.6678 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5996 -4.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5996 -3.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0252 -3.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3107 -2.6001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7383 -4.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8790 -4.2545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8790 -3.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5980 -2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7383 -3.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0252 -2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4594 -4.6693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1699 -4.6671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1699 -3.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4491 -4.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6740 -5.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4491 -3.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1699 -2.1937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7402 -4.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7402 -3.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0194 -4.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7365 -5.4931 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0194 -3.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7388 -2.1912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3124 -5.0862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7379 -5.4385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8813 -5.0825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2894 -5.4883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4616 -3.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5565 -5.3053 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 7.4915 -2.1840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1936 -3.3889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3310 -5.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3728 -6.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 16 1 0 0 0 0 12 31 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 6 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 17 19 2 0 0 0 0 23 25 1 0 0 0 0 1 27 1 1 0 0 0 3 28 1 6 0 0 0 9 29 1 1 0 0 0 15 30 1 1 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 1 0 0 0 3 8 1 0 0 0 0 3 32 1 1 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 31 33 2 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 M END > <Name> Demeclocycline > <MolecularFormula> C21H21ClN2O8 > <MolecularWeight> 464.85 > <ExactMass> 464.0986 > <HeavyAtoms> 32 > <Rings> 4 > <AromaticRings> 1 > <MolecularVolume> 397.93 > <RotatableBonds> 2 > <HydrogenBondDonors> 6 > <HydrogenBondAcceptors> 10 > <SLogP> 0.84 > <SMR> 110.96 > <TPSA> 181.62 > <Fsp3Carbons> 0.38 > <Sp3Carbons> 8 > <MolecularComplexity> 64 $$$$ Oxysonium NPC 12051113412D 22 23 0 0 1 0 999 V2000 0.2211 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9355 3.7125 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 1.6500 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9355 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5395 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 9 17 1 1 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 M CHG 1 2 1 M END > <Name> Oxysonium > <MolecularFormula> C18H27O3S+ > <MolecularWeight> 323.47 > <ExactMass> 323.1681 > <HeavyAtoms> 22 > <Rings> 2 > <AromaticRings> 1 > <MolecularVolume> 319.98 > <RotatableBonds> 7 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 3 > <SLogP> 3.45 > <SMR> 92.93 > <TPSA> 46.53 > <Fsp3Carbons> 0.61 > <Sp3Carbons> 11 > <MolecularComplexity> 48 $$$$ Beclometasone NPC 12051113412D 30 33 0 0 0 0 999 V2000 6.1857 -5.0274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8976 -5.4348 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4715 -5.4348 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1857 -4.2172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1764 -5.7417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.6024 -5.0274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8976 -6.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4715 -6.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7504 -4.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4855 -4.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8906 -3.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4527 -3.7489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6024 -4.2172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1998 -6.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7739 -6.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0595 -5.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3870 -3.9475 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6024 -3.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8719 -4.6149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0595 -6.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6344 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1186 -3.7386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7658 -4.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4179 -6.6618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4598 -2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0089 -2.4226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6697 -2.2084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8925 -4.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5970 -5.5852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3870 -5.2823 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 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 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 2 0 0 0 0 13 18 1 1 0 0 0 15 20 1 0 0 0 0 17 21 1 1 0 0 0 17 22 1 6 0 0 0 19 23 1 1 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 21 26 2 0 0 0 0 25 27 1 0 0 0 0 8 14 1 0 0 0 0 11 13 1 0 0 0 0 16 20 1 0 0 0 0 2 28 1 1 0 0 0 1 2 1 0 0 0 0 6 29 1 6 0 0 0 6 30 1 0 0 0 0 13 6 1 0 0 0 0 17 13 1 0 0 0 0 30 19 1 0 0 0 0 17 19 1 0 0 0 0 M END > <Name> Beclometasone > <MolecularFormula> C22H29ClO5 > <MolecularWeight> 408.92 > <ExactMass> 408.1704 > <HeavyAtoms> 28 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 388.32 > <RotatableBonds> 2 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 5 > <SLogP> 3.31 > <SMR> 106.72 > <TPSA> 94.83 > <Fsp3Carbons> 0.73 > <Sp3Carbons> 16 > <MolecularComplexity> 52 $$$$ Terconazole NPC 12051113412D 36 40 0 0 1 0 999 V2000 -1.7631 -6.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9561 -5.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4041 -6.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7012 -5.0676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 -4.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3607 -4.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1913 -3.4983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9983 -3.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2532 -4.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0636 -2.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8706 -2.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1256 -1.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5735 -1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8285 -0.3598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2764 0.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5314 1.0379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3160 1.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3160 2.1178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5314 2.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1221 2.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8849 2.5623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5874 2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2159 2.4604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9018 1.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0793 1.7605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0464 1.7053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7640 3.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5658 3.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7984 4.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 4.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 5.5389 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4274 4.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1948 3.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6070 3.5672 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2334 -1.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4884 -2.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 7 10 1 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 1 0 0 0 0 14 15 1 0 0 0 0 16 15 1 6 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 23 24 1 0 0 0 0 24 25 2 0 0 0 0 21 25 1 0 0 0 0 19 26 1 0 0 0 0 16 26 1 0 0 0 0 19 27 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 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 27 33 2 0 0 0 0 33 34 1 0 0 0 0 13 35 2 0 0 0 0 35 36 1 0 0 0 0 10 36 2 0 0 0 0 M END > <Name> Terconazole > <MolecularFormula> C26H31Cl2N5O3 > <MolecularWeight> 532.46 > <ExactMass> 531.1804 > <HeavyAtoms> 36 > <Rings> 5 > <AromaticRings> 3 > <MolecularVolume> 454.53 > <RotatableBonds> 8 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 8 > <SLogP> 6.74 > <SMR> 143.81 > <TPSA> 69.02 > <Fsp3Carbons> 0.46 > <Sp3Carbons> 12 > <MolecularComplexity> 78 $$$$ Enviomycin NPC 12051113412D 48 49 0 0 1 0 999 V2000 -2.6875 5.8438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9730 6.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2586 5.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5441 6.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1704 5.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8849 6.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5993 5.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3138 6.2563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0283 5.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5441 7.0813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1704 5.0188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5993 5.0188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 6.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0283 5.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4572 5.8438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1717 6.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8862 5.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6006 6.2563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 4.6063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 3.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4572 3.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4572 2.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1717 3.7813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8862 3.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6006 3.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3151 3.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6006 4.6063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3151 5.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0296 4.6063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3151 5.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0296 6.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7440 5.8438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8862 5.0188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1717 7.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 7.0813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0296 3.7813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7440 3.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4585 3.7813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7440 2.5438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8862 2.5438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 2.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 1.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4572 0.8937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1717 1.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1717 2.1312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8861 0.8937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0283 3.3688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8862 7.4938 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 4 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 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 30 1 0 0 0 0 14 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 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 17 33 2 0 0 0 0 16 34 1 0 0 0 0 13 35 2 0 0 0 0 26 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 24 40 2 0 0 0 0 22 41 1 0 0 0 0 22 45 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 2 0 0 0 0 20 47 2 0 0 0 0 34 48 1 0 0 0 0 M END > <Name> Enviomycin > <MolecularFormula> C25H43N13O10 > <MolecularWeight> 685.69 > <ExactMass> 685.3256 > <HeavyAtoms> 48 > <Rings> 2 > <AromaticRings> 0 > <MolecularVolume> 623.48 > <RotatableBonds> 11 > <HydrogenBondDonors> 16 > <HydrogenBondAcceptors> 23 > <SLogP> -5.59 > <SMR> 169.42 > <TPSA> 390.36 > <Fsp3Carbons> 0.60 > <Sp3Carbons> 15 > <MolecularComplexity> 68 $$$$ Levotofisopam NPC 12051113412D 28 30 0 0 0 0 999 V2000 1.7444 -2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7432 -2.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4581 -3.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4563 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1747 -2.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1716 -2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8229 -1.5652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8329 -3.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6384 -1.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6477 -3.2502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0033 -2.4927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6320 -0.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0298 -1.6835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0296 -0.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0284 -3.3351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3143 -2.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1481 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6547 -4.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -4.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6896 -5.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2984 -5.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0884 -5.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2630 -4.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6989 -6.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5235 -6.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1213 -6.6614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 -6.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2317 -0.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 5 2 0 0 0 0 13 14 1 0 0 0 0 6 7 1 0 0 0 0 2 15 1 0 0 0 0 1 2 2 0 0 0 0 15 16 1 0 0 0 0 5 8 1 0 0 0 0 9 17 1 0 0 0 0 6 4 2 0 0 0 0 8 18 1 0 0 0 0 7 9 1 0 0 0 0 18 19 2 0 0 0 0 4 1 1 0 0 0 0 19 20 1 0 0 0 0 8 10 2 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 9 11 2 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 10 11 1 0 0 0 0 22 24 1 0 0 0 0 2 3 1 0 0 0 0 24 25 1 0 0 0 0 7 12 1 6 0 0 0 21 26 1 0 0 0 0 5 6 1 0 0 0 0 26 27 1 0 0 0 0 1 13 1 0 0 0 0 12 28 1 0 0 0 0 M END > <Name> Levotofisopam > <MolecularFormula> C22H26N2O4 > <MolecularWeight> 382.45 > <ExactMass> 382.1893 > <HeavyAtoms> 28 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 366.32 > <RotatableBonds> 6 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 6 > <SLogP> 4.44 > <SMR> 110.87 > <TPSA> 61.64 > <Fsp3Carbons> 0.36 > <Sp3Carbons> 8 > <MolecularComplexity> 54 $$$$ Hydrocortisone phosphate NPC 12051113412D 33 36 0 0 0 0 999 V2000 0.2369 0.3597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2369 -0.4681 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0448 0.6194 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4882 0.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2255 1.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4882 -0.8821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0219 -0.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4986 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0448 1.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0382 0.6194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1960 0.3597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1960 -0.4681 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4882 -1.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5271 1.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4196 1.6385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9097 0.7736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9097 -0.8821 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1960 -2.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2437 1.4101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9097 -1.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6290 -0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9097 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8232 1.9611 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.6290 -2.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3426 -0.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2123 2.4035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5482 1.6186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4311 2.5234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3426 -1.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0621 -2.1238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1960 -1.2931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2369 -1.2931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4882 -0.0571 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 1 0 0 0 3 10 1 6 0 0 0 4 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 11 16 1 1 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 1 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 29 30 2 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 18 20 1 0 0 0 0 25 29 1 0 0 0 0 12 31 1 6 0 0 0 2 32 1 6 0 0 0 6 33 1 1 0 0 0 M END > <Name> Hydrocortisone phosphate > <MolecularFormula> C21H31O8P > <MolecularWeight> 442.44 > <ExactMass> 442.1757 > <HeavyAtoms> 30 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 404.65 > <RotatableBonds> 4 > <HydrogenBondDonors> 4 > <HydrogenBondAcceptors> 8 > <SLogP> 3.10 > <SMR> 107.29 > <TPSA> 141.36 > <Fsp3Carbons> 0.81 > <Sp3Carbons> 17 > <MolecularComplexity> 55 $$$$ Betamicin NPC 12051113412D 33 35 0 0 0 0 999 V2000 -2.2375 -7.4687 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6500 -6.7543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4750 -6.7543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8875 -7.4687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4750 -8.1832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6500 -8.1832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8875 -6.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7125 -6.0398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7125 -7.4687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8875 -8.8977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2375 -8.8977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4125 -7.4687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5875 -7.4687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0626 -7.4687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6500 -6.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 -6.7543 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1750 -8.1832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6500 -8.1832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5875 -6.0398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5875 -8.8977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8876 -7.4687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 -8.8977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -9.6122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7126 -10.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 -9.6122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 -10.3266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4750 -11.0411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3001 -11.0411 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2375 -10.3266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 -11.7556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -12.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 -11.8661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0145 -11.4536 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 1 6 1 0 0 0 0 3 7 1 1 0 0 0 7 8 1 0 0 0 0 4 9 1 6 0 0 0 5 10 1 1 0 0 0 6 11 1 6 0 0 0 1 12 1 6 0 0 0 16 13 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 16 19 1 1 0 0 0 17 20 1 1 0 0 0 14 21 1 1 0 0 0 18 22 1 6 0 0 0 25 23 1 0 0 0 0 23 26 1 0 0 0 0 24 25 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 26 29 1 1 0 0 0 27 30 1 6 0 0 0 30 31 1 0 0 0 0 28 32 1 6 0 0 0 28 33 1 1 0 0 0 23 22 1 1 0 0 0 13 12 1 6 0 0 0 M END > <Name> Betamicin > <MolecularFormula> C19H38N4O10 > <MolecularWeight> 482.53 > <ExactMass> 482.2588 > <HeavyAtoms> 33 > <Rings> 3 > <AromaticRings> 0 > <MolecularVolume> 432.08 > <RotatableBonds> 6 > <HydrogenBondDonors> 10 > <HydrogenBondAcceptors> 14 > <SLogP> -1.42 > <SMR> 119.42 > <TPSA> 252.53 > <Fsp3Carbons> 1.00 > <Sp3Carbons> 19 > <MolecularComplexity> 56 $$$$ Ecomustine NPC 12051113412D 20 20 0 0 1 0 999 V2000 -0.7687 0.2812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1812 0.9957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0063 0.9957 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4188 0.2812 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0063 -0.4332 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1812 -0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4188 1.7102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0062 2.4247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2438 0.2812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4188 -1.1477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0062 -1.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4187 -2.5766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1812 -1.8622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7688 -1.1477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7687 -2.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0563 -2.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4688 -3.2911 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0563 0.2812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4688 -0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0562 -1.1477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 3 7 1 1 0 0 0 7 8 1 0 0 0 0 4 9 1 6 0 0 0 5 10 1 1 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 1 18 1 6 0 0 0 18 19 1 0 0 0 0 14 20 2 0 0 0 0 M END > <Name> Ecomustine > <MolecularFormula> C10H18ClN3O6 > <MolecularWeight> 311.72 > <ExactMass> 311.0884 > <HeavyAtoms> 20 > <Rings> 1 > <AromaticRings> 0 > <MolecularVolume> 264.87 > <RotatableBonds> 8 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 9 > <SLogP> 1.40 > <SMR> 72.44 > <TPSA> 122.76 > <Fsp3Carbons> 0.90 > <Sp3Carbons> 9 > <MolecularComplexity> 75 $$$$ Promegestone NPC 12051113412D 26 29 0 0 1 0 999 V2000 3.2852 2.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8098 1.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9882 1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6420 2.2502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5128 0.8271 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5244 1.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9977 0.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5128 -0.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7281 -0.2528 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0137 -0.6653 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0137 -1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7008 -1.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4153 -1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1297 -1.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8442 -1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5587 -1.9028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8442 -0.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1297 -0.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4153 -0.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7008 -0.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7008 0.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0137 0.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7281 0.5722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6694 1.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7281 -1.0778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0137 0.1597 0.0000 H 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 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 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 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 2 0 0 0 0 10 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 5 23 1 0 0 0 0 9 23 1 0 0 0 0 23 24 1 1 0 0 0 9 25 1 6 0 0 0 10 26 1 1 0 0 0 5 3 1 1 0 0 0 M END > <Name> Promegestone > <MolecularFormula> C22H30O2 > <MolecularWeight> 326.47 > <ExactMass> 326.2246 > <HeavyAtoms> 24 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 346.74 > <RotatableBonds> 2 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 2 > <SLogP> 5.18 > <SMR> 95.54 > <TPSA> 34.14 > <Fsp3Carbons> 0.73 > <Sp3Carbons> 16 > <MolecularComplexity> 35 $$$$ Eplerenone NPC 12051113412D 32 37 0 0 0 0 999 V2000 -0.9043 -1.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9043 -2.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1921 -3.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1921 -1.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5199 -1.9210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5164 -2.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2252 -3.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9421 -2.7522 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9457 -1.9319 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9627 -0.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6760 -0.6992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6625 -1.5294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4648 -0.4570 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2314 -1.5125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2376 -0.6823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5155 -1.0920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9481 0.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1926 -0.1615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4732 0.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2583 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6181 -3.1597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5252 -3.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5210 -4.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2378 -2.9170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0337 -3.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1014 -2.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9377 -1.1043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3112 -1.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0185 0.8676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6544 -2.3544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4430 -1.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9388 -1.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15 14 1 0 0 0 0 14 16 1 6 0 0 0 5 14 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 13 17 1 6 0 0 0 14 9 1 0 0 0 0 13 18 1 1 0 0 0 3 6 2 0 0 0 0 17 19 1 0 0 0 0 5 4 1 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 9 12 1 0 0 0 0 2 21 2 0 0 0 0 11 10 1 0 0 0 0 8 22 1 6 0 0 0 10 15 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 5 6 1 0 0 0 0 24 25 1 0 0 0 0 5 26 1 1 0 0 0 1 2 1 0 0 0 0 9 27 1 1 0 0 0 1 4 1 0 0 0 0 11 28 1 1 0 0 0 2 3 1 0 0 0 0 20 29 2 0 0 0 0 12 30 1 6 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 12 31 1 0 0 0 0 31 32 1 0 0 0 0 32 13 1 0 0 0 0 15 16 1 6 0 0 0 M END > <Name> Eplerenone > <MolecularFormula> C24H30O6 > <MolecularWeight> 414.49 > <ExactMass> 414.2042 > <HeavyAtoms> 30 > <Rings> 6 > <AromaticRings> 0 > <MolecularVolume> 391.78 > <RotatableBonds> 2 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 6 > <SLogP> 3.98 > <SMR> 106.69 > <TPSA> 84.27 > <Fsp3Carbons> 0.79 > <Sp3Carbons> 19 > <MolecularComplexity> 46 $$$$ Atizoram NPC 12051113412D 23 26 0 0 1 0 999 V2000 2.7594 3.3703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4739 2.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1883 3.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4739 2.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1883 1.7203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9028 2.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9028 2.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1883 4.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9028 4.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6173 1.7203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3317 2.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6173 0.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3317 0.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0462 0.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0462 1.7203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7607 0.4828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0449 2.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2438 2.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6091 2.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2494 3.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0193 2.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0894 4.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7498 2.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 2 4 2 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 6 10 1 0 0 0 0 11 10 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 1 17 1 0 0 0 0 20 17 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 22 20 1 0 0 0 0 21 22 1 0 0 0 0 23 21 1 0 0 0 0 M END > <Name> Atizoram > <MolecularFormula> C18H24N2O3 > <MolecularWeight> 316.39 > <ExactMass> 316.1787 > <HeavyAtoms> 23 > <Rings> 4 > <AromaticRings> 1 > <MolecularVolume> 297.43 > <RotatableBonds> 4 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 5 > <SLogP> 3.51 > <SMR> 88.49 > <TPSA> 59.59 > <Fsp3Carbons> 0.61 > <Sp3Carbons> 11 > <MolecularComplexity> 62 $$$$ Meropenem NPC 12051113412D 28 30 0 0 0 0 999 V2000 -1.8523 -4.1643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8523 -3.2814 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6541 -4.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7353 -4.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7353 -3.2814 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2721 -2.9114 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6541 -3.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 -4.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1515 -4.6815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3784 -2.9158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2721 -2.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1900 -2.9136 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4926 -4.5819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3858 -5.3036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3926 -2.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9474 -3.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0696 -3.3823 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8053 -2.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3134 -4.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4738 -3.3361 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2301 -4.2106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3273 -3.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.6008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3273 -2.3062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7904 -3.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4835 -4.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9283 -2.4570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6580 -2.4778 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 0 0 0 0 6 11 1 1 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 1 0 0 0 10 16 1 0 0 0 0 17 12 1 1 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 1 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 20 21 1 0 0 0 0 2 27 1 6 0 0 0 5 28 1 1 0 0 0 M END > <Name> Meropenem > <MolecularFormula> C17H25N3O5S > <MolecularWeight> 383.46 > <ExactMass> 383.1515 > <HeavyAtoms> 26 > <Rings> 3 > <AromaticRings> 0 > <MolecularVolume> 350.48 > <RotatableBonds> 5 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 8 > <SLogP> 1.12 > <SMR> 98.65 > <TPSA> 110.18 > <Fsp3Carbons> 0.71 > <Sp3Carbons> 12 > <MolecularComplexity> 68 $$$$ Pipecuronium NPC 12051113412D 47 52 0 0 0 0 999 V2000 3.7513 -4.8599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0368 -5.2639 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7651 -4.0384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7187 -4.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3258 -4.8461 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0368 -6.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4798 -3.6345 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0541 -3.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7582 -3.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1839 -4.0626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6145 -5.2570 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3327 -4.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3188 -6.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4763 -2.8130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9054 -3.6622 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 1.6111 -6.0820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9000 -4.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 -4.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7651 -2.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6096 -4.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9157 -2.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9000 -6.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1889 -5.2570 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7651 -1.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0506 -2.8165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3276 -3.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6407 -2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1889 -6.0820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5292 -4.8461 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 7.3483 -2.8716 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.5257 -6.4928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5257 -4.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2369 -5.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7557 -2.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1422 -3.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5257 -7.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2402 -3.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9548 -4.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2369 -7.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1889 -7.7286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9548 -4.0211 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.9651 -3.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7867 -4.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7410 -5.6815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0299 -4.4389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3188 -5.6712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 -6.9035 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 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 10 15 1 1 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 1 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 2 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 1 0 0 0 26 30 1 0 0 0 0 28 31 1 6 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 30 35 1 0 0 0 0 31 36 1 0 0 0 0 32 37 1 0 0 0 0 33 38 1 0 0 0 0 36 39 1 0 0 0 0 36 40 2 0 0 0 0 37 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 13 16 1 0 0 0 0 23 28 1 0 0 0 0 27 30 1 0 0 0 0 38 41 1 0 0 0 0 1 44 1 6 0 0 0 2 45 1 1 0 0 0 5 46 1 6 0 0 0 16 47 1 6 0 0 0 M CHG 2 30 1 41 1 M END > <Name> Pipecuronium > <MolecularFormula> C35H62N4O4+2 > <MolecularWeight> 602.89 > <ExactMass> 602.4771 > <HeavyAtoms> 43 > <Rings> 6 > <AromaticRings> 0 > <MolecularVolume> 616.42 > <RotatableBonds> 6 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 8 > <SLogP> 7.06 > <SMR> 173.98 > <TPSA> 59.08 > <Fsp3Carbons> 0.94 > <Sp3Carbons> 33 > <MolecularComplexity> 58 $$$$ Acarbose NPC 12051113412D 47 50 0 0 0 0 999 V2000 7.1594 -9.7068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5607 -8.9897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2936 -9.7179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5756 -10.4165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3893 -8.9823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1408 -8.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4687 -9.7254 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4004 -10.4091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1668 -11.1374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8129 -9.6920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5496 -7.5592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0564 -10.4426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0452 -9.0157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8166 -11.1225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6378 -9.6845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2314 -10.4500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4725 -11.1559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2166 -9.0231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4924 -9.6660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8153 -9.7402 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8227 -11.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7967 -8.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8936 -8.9489 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9047 -10.3757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0499 -9.7812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7223 -8.9414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4737 -8.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7334 -10.3682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4998 -11.0928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 -9.7886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1458 -9.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8788 -7.5183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1495 -11.0817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8014 -9.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8125 -10.5057 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9707 -9.6437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9728 -9.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9840 -10.5132 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2287 -11.2190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5715 -9.8035 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5530 -8.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5790 -11.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2548 -9.7960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9579 -7.6558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8016 -9.2039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0477 -9.1411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3925 -9.1007 0.0000 H 0 0 0 0 0 0 0 0 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 7 3 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 1 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 6 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 6 0 0 0 13 18 1 0 0 0 0 19 15 1 6 0 0 0 16 20 1 0 0 0 0 16 21 1 1 0 0 0 18 22 1 1 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 6 0 0 0 23 26 1 0 0 0 0 23 27 1 1 0 0 0 24 28 1 0 0 0 0 24 29 1 1 0 0 0 30 25 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 28 33 1 6 0 0 0 30 34 1 0 0 0 0 30 35 1 0 0 0 0 31 36 1 0 0 0 0 34 37 2 0 0 0 0 35 38 1 0 0 0 0 35 39 1 6 0 0 0 37 40 1 0 0 0 0 37 41 1 0 0 0 0 38 42 1 1 0 0 0 40 43 1 6 0 0 0 41 44 1 0 0 0 0 8 10 1 0 0 0 0 18 20 1 0 0 0 0 28 31 1 0 0 0 0 38 40 1 0 0 0 0 30 45 1 1 0 0 0 1 2 1 0 0 0 0 7 46 1 1 0 0 0 1 3 1 6 0 0 0 10 47 1 1 0 0 0 M END > <Name> Acarbose > <MolecularFormula> C25H43NO18 > <MolecularWeight> 645.60 > <ExactMass> 645.2480 > <HeavyAtoms> 44 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 558.20 > <RotatableBonds> 9 > <HydrogenBondDonors> 14 > <HydrogenBondAcceptors> 19 > <SLogP> -2.27 > <SMR> 148.93 > <TPSA> 327.38 > <Fsp3Carbons> 0.92 > <Sp3Carbons> 23 > <MolecularComplexity> 51 $$$$ Filipin NPC 12051113412D 46 46 0 0 0 0 999 V2000 0.0625 1.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7770 1.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4914 1.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7770 2.7062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2059 1.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9204 1.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9204 0.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6349 0.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6349 -0.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3493 -1.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3493 -1.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0638 -2.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0638 -3.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6349 -2.2438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3493 -3.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6349 -3.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9204 -3.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2059 -3.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4914 -3.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7770 -3.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 -3.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6520 -3.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3664 -3.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0809 -3.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3664 -4.3063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0809 -2.2438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7954 -3.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3664 -1.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3664 -1.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6520 -0.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6520 0.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 0.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6520 -2.2438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 -1.0063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7770 0.2312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2059 0.2312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9204 -1.0063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2059 2.7062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0809 -0.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7954 -1.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5099 -0.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2243 -1.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9388 -0.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6533 -1.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0809 0.2312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7783 -1.8313 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 3 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 11 12 1 0 0 0 0 12 13 2 0 0 0 0 11 14 1 0 0 0 0 13 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 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 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 26 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 31 32 1 0 0 0 0 32 1 1 0 0 0 0 28 33 2 0 0 0 0 30 34 1 0 0 0 0 32 35 1 0 0 0 0 7 36 1 0 0 0 0 9 37 1 0 0 0 0 5 38 1 0 0 0 0 29 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 39 45 1 0 0 0 0 12 46 1 0 0 0 0 M END > <Name> Filipin > <MolecularFormula> C35H58O11 > <MolecularWeight> 654.83 > <ExactMass> 654.3979 > <HeavyAtoms> 46 > <Rings> 1 > <AromaticRings> 0 > <MolecularVolume> 682.55 > <RotatableBonds> 5 > <HydrogenBondDonors> 9 > <HydrogenBondAcceptors> 11 > <SLogP> 4.75 > <SMR> 180.39 > <TPSA> 210.44 > <Fsp3Carbons> 0.69 > <Sp3Carbons> 24 > <MolecularComplexity> 44 $$$$ Dihydrocodeine NPC 12051113412D 22 26 0 0 1 0 999 V2000 -2.0652 2.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2718 2.0247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8342 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5307 0.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4820 0.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -0.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5908 -1.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2032 -1.5048 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8073 -0.9574 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6064 -1.1676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1883 -0.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9653 0.2185 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5354 0.8094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1666 0.4294 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7276 1.1443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0887 0.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0887 0.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6175 -0.1683 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2664 -0.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8667 -0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5902 -1.5799 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.4045 -1.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 14 15 1 1 0 0 0 15 16 1 0 0 0 0 3 16 2 0 0 0 0 16 17 1 0 0 0 0 6 17 2 0 0 0 0 18 17 1 1 0 0 0 9 18 1 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 8 21 1 6 0 0 0 21 22 1 0 0 0 0 M END > <Name> Dihydrocodeine > <MolecularFormula> C18H23NO3 > <MolecularWeight> 301.38 > <ExactMass> 301.1678 > <HeavyAtoms> 22 > <Rings> 5 > <AromaticRings> 1 > <MolecularVolume> 276.71 > <RotatableBonds> 1 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 4 > <SLogP> 2.87 > <SMR> 84.58 > <TPSA> 44.00 > <Fsp3Carbons> 0.67 > <Sp3Carbons> 12 > <MolecularComplexity> 62 $$$$ Fubrogonium NPC 12051113412D 19 19 0 0 0 0 999 V2000 -2.2950 -1.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9228 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3742 -0.1278 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.8257 0.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0647 -0.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8010 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6837 0.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9475 -0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2570 0.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3027 1.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4793 0.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1698 0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1241 1.3057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9060 0.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0376 -0.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8528 -0.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2251 -0.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0395 0.0365 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.6399 0.4865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 14 19 1 0 0 0 0 M CHG 1 3 1 M END > <Name> Fubrogonium > <MolecularFormula> C14H23BrNO3+ > <MolecularWeight> 333.24 > <ExactMass> 332.0861 > <HeavyAtoms> 19 > <Rings> 1 > <AromaticRings> 1 > <MolecularVolume> 277.55 > <RotatableBonds> 8 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 4 > <SLogP> 4.60 > <SMR> 80.02 > <TPSA> 39.44 > <Fsp3Carbons> 0.64 > <Sp3Carbons> 9 > <MolecularComplexity> 57 $$$$ Dimethisterone NPC 12051113412D 25 28 0 0 1 0 999 V2000 3.1171 -2.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6416 -2.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1662 -1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 -0.9599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7025 -1.7848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1757 -0.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9062 0.1200 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1917 0.5325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1917 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5228 1.7700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5228 2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2373 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9517 1.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6662 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3807 1.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6662 0.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9517 0.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2373 0.5325 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2373 -0.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5228 0.1200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5228 -0.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1917 -1.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9062 -0.7050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8474 -1.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 3 0 0 0 0 3 4 1 0 0 0 0 4 5 1 1 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 1 0 0 0 0 11 12 1 1 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 6 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 6 0 0 0 M END > <Name> Dimethisterone > <MolecularFormula> C23H32O2 > <MolecularWeight> 340.50 > <ExactMass> 340.2402 > <HeavyAtoms> 25 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 364.04 > <RotatableBonds> 0 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 2 > <SLogP> 4.81 > <SMR> 100.17 > <TPSA> 37.30 > <Fsp3Carbons> 0.78 > <Sp3Carbons> 18 > <MolecularComplexity> 42 $$$$ Gefarnate NPC 12051113412D 29 28 0 0 0 0 999 V2000 -1.6695 0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9347 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3849 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6733 0.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2193 0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1120 0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4924 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8313 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2233 0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8313 -1.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9426 -0.3578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2233 0.7001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5621 -1.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2504 -1.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6696 0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2892 -1.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4005 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2892 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1120 0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9970 0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8429 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1120 0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9970 0.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7008 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5814 0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5814 0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2854 1.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2854 2.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9932 0.9001 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 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 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 13 16 1 0 0 0 0 15 17 1 0 0 0 0 16 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 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 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 27 29 1 0 0 0 0 M END > <Name> Gefarnate > <MolecularFormula> C27H44O2 > <MolecularWeight> 400.64 > <ExactMass> 400.3341 > <HeavyAtoms> 29 > <Rings> 0 > <AromaticRings> 0 > <MolecularVolume> 477.40 > <RotatableBonds> 15 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 2 > <SLogP> 8.71 > <SMR> 128.52 > <TPSA> 26.30 > <Fsp3Carbons> 0.59 > <Sp3Carbons> 16 > <MolecularComplexity> 29 $$$$ Bremazocine NPC 12051113412D 23 26 0 0 0 0 999 V2000 -1.4424 1.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5903 1.4020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1317 1.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7908 2.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3717 0.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4013 0.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8011 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9769 0.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8921 1.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0146 0.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4313 -0.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0398 1.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8161 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4036 0.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2285 0.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5305 2.0675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7412 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1616 0.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7571 -0.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9321 -0.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1775 -0.7727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 3.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3783 3.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 13 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 9 17 1 0 0 0 0 9 6 2 0 0 0 0 20 6 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 M END > <Name> Bremazocine > <MolecularFormula> C20H29NO2 > <MolecularWeight> 315.45 > <ExactMass> 315.2198 > <HeavyAtoms> 23 > <Rings> 4 > <AromaticRings> 1 > <MolecularVolume> 314.88 > <RotatableBonds> 3 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 3 > <SLogP> 4.36 > <SMR> 93.73 > <TPSA> 43.70 > <Fsp3Carbons> 0.70 > <Sp3Carbons> 14 > <MolecularComplexity> 60 $$$$ Estrone sulfate NPC 12051113412D 27 30 0 0 0 0 999 V2000 1.2465 -0.1480 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5350 0.2533 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9637 0.2533 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2465 -0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1822 -0.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5350 1.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9637 1.0786 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7492 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5350 -1.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1822 -0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8823 0.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2465 1.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7492 1.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9751 1.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2359 0.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8823 -1.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6023 -0.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1192 1.9808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6023 -0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3167 -1.3860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0282 -0.9733 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6657 -0.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6144 -1.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5613 -0.2989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2408 0.6716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5294 -0.5607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9610 -0.5635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 1 0 0 0 8 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 13 18 2 0 0 0 0 16 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 21 23 2 0 0 0 0 21 24 1 0 0 0 0 7 12 1 0 0 0 0 9 10 1 0 0 0 0 13 15 1 0 0 0 0 17 19 1 0 0 0 0 1 25 1 1 0 0 0 2 26 1 6 0 0 0 3 27 1 6 0 0 0 M END > <Name> Estrone sulfate > <MolecularFormula> C18H22O5S > <MolecularWeight> 350.43 > <ExactMass> 350.1188 > <HeavyAtoms> 24 > <Rings> 4 > <AromaticRings> 1 > <MolecularVolume> 311.52 > <RotatableBonds> 2 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 5 > <SLogP> 4.54 > <SMR> 88.15 > <TPSA> 80.67 > <Fsp3Carbons> 0.61 > <Sp3Carbons> 11 > <MolecularComplexity> 56 $$$$ Ergocalciferol NPC 12051113412D 31 33 0 0 0 0 999 V2000 -0.2352 0.9092 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2352 0.0843 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5494 1.1642 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9514 1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4528 1.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9478 -0.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8571 1.9334 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6744 0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9338 -1.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6640 0.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6725 2.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3408 2.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6534 -1.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1830 1.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6534 -2.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9991 1.5416 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9407 -2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 -2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5154 0.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2912 2.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9407 -3.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2281 -2.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 -3.6334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2188 0.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3303 1.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6534 -4.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0716 -4.0547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0878 -0.7478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3727 1.0767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5494 -0.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0343 0.4968 0.0000 C 0 0 0 0 0 0 0 0 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 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 6 0 0 0 9 13 1 0 0 0 0 11 14 2 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 6 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 21 26 1 0 0 0 0 23 27 1 6 0 0 0 8 10 1 0 0 0 0 23 26 1 0 0 0 0 2 28 1 6 0 0 0 3 29 1 6 0 0 0 2 30 1 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 30 31 1 0 0 0 0 3 31 1 0 0 0 0 M END > <Name> Ergocalciferol > <MolecularFormula> C28H44O > <MolecularWeight> 396.65 > <ExactMass> 396.3392 > <HeavyAtoms> 29 > <Rings> 3 > <AromaticRings> 0 > <MolecularVolume> 454.11 > <RotatableBonds> 5 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 1 > <SLogP> 7.93 > <SMR> 126.15 > <TPSA> 20.23 > <Fsp3Carbons> 0.71 > <Sp3Carbons> 20 > <MolecularComplexity> 39 $$$$ Sitosterol alpha1 NPC 12051113412D 31 34 0 0 1 0 999 V2000 4.4039 -1.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5969 -1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0449 -2.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2379 -2.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9830 -1.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 -1.1211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6239 -1.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9210 -0.3365 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4060 0.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9210 0.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1364 0.7434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5780 1.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5780 1.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2925 2.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0070 1.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7215 2.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7215 3.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4359 1.9809 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1504 2.3934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4359 1.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7215 0.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0070 1.1559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0070 0.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2925 0.7434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2925 -0.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5780 -0.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1364 -0.0816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0777 -0.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2998 -3.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7478 -3.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1068 -3.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 4 0 0 0 2 3 2 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 8 9 1 6 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 6 0 0 0 12 13 2 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 16 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 15 22 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 24 12 1 6 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 8 27 1 0 0 0 0 11 27 1 0 0 0 0 27 28 1 6 0 0 0 3 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 M END > <Name> Sitosterol alpha1 > <MolecularFormula> C30H50O > <MolecularWeight> 426.72 > <ExactMass> 426.3862 > <HeavyAtoms> 31 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 481.63 > <RotatableBonds> 5 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 1 > <SLogP> 8.48 > <SMR> 133.25 > <TPSA> 20.23 > <Fsp3Carbons> 0.87 > <Sp3Carbons> 26 > <MolecularComplexity> 40 $$$$ Glucametacin NPC 12051113412D 36 38 0 0 1 0 999 V2000 4.1769 0.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4624 -0.1531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 0.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 1.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0335 1.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3190 1.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5344 1.3394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2794 2.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5275 2.2955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8315 2.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6384 2.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1905 3.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9355 3.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4876 4.5764 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1286 4.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5765 3.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0494 0.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7756 0.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5344 0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2794 -0.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5275 -0.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0796 -0.3385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7825 -1.7363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5895 -1.9078 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1415 -1.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9485 -1.4662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8444 -2.6924 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2924 -3.3055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6514 -2.8639 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2034 -2.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9063 -3.6486 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3543 -4.2617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7133 -3.8201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9682 -4.6047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3190 0.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0335 -0.1531 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 8 10 1 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 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 10 16 2 0 0 0 0 7 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 21 23 1 0 0 0 0 24 23 1 6 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 24 27 1 0 0 0 0 27 28 1 1 0 0 0 27 29 1 0 0 0 0 29 30 1 1 0 0 0 29 31 1 0 0 0 0 31 32 1 6 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 19 35 1 0 0 0 0 6 35 2 0 0 0 0 35 36 1 0 0 0 0 3 36 2 0 0 0 0 M END > <Name> Glucametacin > <MolecularFormula> C25H27ClN2O8 > <MolecularWeight> 518.94 > <ExactMass> 518.1456 > <HeavyAtoms> 36 > <Rings> 3 > <AromaticRings> 3 > <MolecularVolume> 452.41 > <RotatableBonds> 10 > <HydrogenBondDonors> 5 > <HydrogenBondAcceptors> 10 > <SLogP> 2.03 > <SMR> 133.75 > <TPSA> 158.32 > <Fsp3Carbons> 0.32 > <Sp3Carbons> 8 > <MolecularComplexity> 73 $$$$ Gadoteric acid NPC 12051113412D 28 28 0 0 0 0 999 V2000 2.6400 -0.8449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4165 -1.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9586 -2.2609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6084 -1.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9675 -1.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -0.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3883 0.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9796 0.9679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6117 1.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4189 1.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6403 0.5329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9595 1.9509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2674 1.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5576 1.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2743 0.9800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8071 1.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6385 2.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8440 2.6397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2611 2.9588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6906 0.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6950 -0.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2864 -1.2739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9179 -1.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7262 -1.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9500 -0.8451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2687 -2.2607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5741 -1.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2509 -1.6946 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 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 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 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 17 19 2 0 0 0 0 15 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 24 25 1 0 0 0 0 24 26 2 0 0 0 0 22 27 1 0 0 0 0 27 28 1 0 0 0 0 5 28 1 0 0 0 0 M END > <Name> Gadoteric acid > <MolecularFormula> C16H28N4O8 > <MolecularWeight> 404.42 > <ExactMass> 404.1907 > <HeavyAtoms> 28 > <Rings> 1 > <AromaticRings> 0 > <MolecularVolume> 376.76 > <RotatableBonds> 8 > <HydrogenBondDonors> 4 > <HydrogenBondAcceptors> 12 > <SLogP> 0.96 > <SMR> 102.18 > <TPSA> 162.16 > <Fsp3Carbons> 0.75 > <Sp3Carbons> 12 > <MolecularComplexity> 41 $$$$ Triclobisonium NPC 12051113412D 38 39 0 0 0 0 999 V2000 4.4544 -0.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7399 -0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7399 0.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4544 1.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4544 1.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1688 2.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8833 1.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1688 3.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4544 3.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7399 3.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7399 2.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9354 2.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0254 -0.5782 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4379 -1.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6129 0.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3110 -0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5965 -0.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8820 -0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1675 -0.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5469 -0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2614 -0.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9759 -0.9907 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.5634 -1.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3884 -0.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6903 -1.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6903 -2.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4048 -0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1193 -1.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8338 -0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8338 -0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1193 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5482 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2627 -0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2627 -0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5482 -1.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3044 -2.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7920 -2.1914 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 6 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 5 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 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 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 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 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 30 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 M CHG 2 14 1 23 1 M END > <Name> Triclobisonium > <MolecularFormula> C36H74N2+2 > <MolecularWeight> 534.99 > <ExactMass> 534.5852 > <HeavyAtoms> 38 > <Rings> 2 > <AromaticRings> 0 > <MolecularVolume> 631.28 > <RotatableBonds> 15 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 2 > <SLogP> 11.10 > <SMR> 172.39 > <TPSA> 0.00 > <Fsp3Carbons> 1.00 > <Sp3Carbons> 36 > <MolecularComplexity> 34 $$$$ Ximelagatran NPC 12051113412D 36 38 0 0 1 0 999 V2000 -5.9062 1.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1918 2.1938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6207 2.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4773 1.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7628 2.1938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4773 0.9563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9378 3.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7628 3.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9378 2.1938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2250 1.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5089 2.1881 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7961 1.7728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0800 2.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6329 1.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3490 2.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0618 1.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7779 2.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2283 0.9534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6296 0.9421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0616 2.8813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9062 2.9111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1318 3.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3221 4.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1457 4.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5154 3.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2380 2.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0673 2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0493 2.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3261 1.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6387 3.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3619 3.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7905 3.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8085 4.2092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4959 2.9565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5317 4.6061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7628 1.3688 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 4 5 1 6 0 0 0 4 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 7 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 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 10 18 2 0 0 0 0 14 19 2 0 0 0 0 11 20 1 1 0 0 0 11 21 1 6 0 0 0 25 20 1 0 0 0 0 20 26 1 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 26 22 1 0 0 0 0 29 3 1 0 0 0 0 3 30 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 30 31 1 0 0 0 0 27 31 2 0 0 0 0 27 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 5 36 1 1 0 0 0 M END > <Name> Ximelagatran > <MolecularFormula> C24H35N5O5 > <MolecularWeight> 473.57 > <ExactMass> 473.2638 > <HeavyAtoms> 34 > <Rings> 3 > <AromaticRings> 1 > <MolecularVolume> 456.25 > <RotatableBonds> 11 > <HydrogenBondDonors> 4 > <HydrogenBondAcceptors> 10 > <SLogP> 2.70 > <SMR> 128.27 > <TPSA> 146.35 > <Fsp3Carbons> 0.58 > <Sp3Carbons> 14 > <MolecularComplexity> 71 $$$$ Loranil NPC 12051113412D 27 29 0 0 0 0 999 V2000 2.9637 -1.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5348 -1.8639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8203 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8203 -0.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 -0.2139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 0.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8203 1.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8203 1.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 2.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 3.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6086 1.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3231 2.2611 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0376 1.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7520 2.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4665 1.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4665 1.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7520 0.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0376 1.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3231 0.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3231 -0.2139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6086 1.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5348 -2.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6618 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8368 -3.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9637 -3.5139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 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 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 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 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 7 22 1 0 0 0 0 12 22 2 0 0 0 0 3 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 1 0 0 0 0 M END > <Name> Loranil > <MolecularFormula> C22H28N2O2S > <MolecularWeight> 384.53 > <ExactMass> 384.1871 > <HeavyAtoms> 27 > <Rings> 3 > <AromaticRings> 3 > <MolecularVolume> 358.99 > <RotatableBonds> 7 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 4 > <SLogP> 6.55 > <SMR> 119.82 > <TPSA> 52.57 > <Fsp3Carbons> 0.41 > <Sp3Carbons> 9 > <MolecularComplexity> 70 $$$$ Ponfibrate NPC 12051113412D 24 26 0 0 0 0 999 V2000 2.4595 -0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4600 0.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7453 0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0310 0.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0310 -0.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7447 -0.7918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1470 -0.8344 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4482 1.0282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4491 -0.9628 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9612 0.4451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3784 1.0286 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3474 1.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3705 2.2636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0997 2.1892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8961 1.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6159 2.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3761 -0.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9603 -0.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7567 -0.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9698 -1.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3861 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5893 -1.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3424 -2.7976 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7931 -1.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 1 6 0 0 0 6 1 1 0 0 0 0 12 13 2 0 0 0 0 1 2 2 0 0 0 0 12 14 1 0 0 0 0 1 7 1 0 0 0 0 14 15 1 0 0 0 0 3 4 2 0 0 0 0 15 16 1 0 0 0 0 4 8 1 0 0 0 0 17 18 2 0 0 0 0 5 9 1 0 0 0 0 18 19 1 0 0 0 0 9 17 1 0 0 0 0 19 20 2 0 0 0 0 4 5 1 0 0 0 0 20 21 1 0 0 0 0 18 10 1 0 0 0 0 21 22 2 0 0 0 0 22 17 1 0 0 0 0 2 3 1 0 0 0 0 21 23 1 0 0 0 0 10 11 1 0 0 0 0 9 24 1 1 0 0 0 M END > <Name> Ponfibrate > <MolecularFormula> C18H16Cl2O4 > <MolecularWeight> 367.22 > <ExactMass> 366.0426 > <HeavyAtoms> 24 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 308.18 > <RotatableBonds> 3 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 4 > <SLogP> 5.38 > <SMR> 93.10 > <TPSA> 48.90 > <Fsp3Carbons> 0.28 > <Sp3Carbons> 5 > <MolecularComplexity> 45 $$$$ Ingliforib NPC 12051113412D 34 37 0 0 0 0 999 V2000 2.3314 -8.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5762 -8.4045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2416 -9.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4361 -9.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -9.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0222 -10.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1990 -9.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1967 -10.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2148 -9.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2148 -11.1584 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0468 -8.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7603 -8.7440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0486 -7.5049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4757 -8.3331 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1893 -8.7472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0642 -7.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4776 -6.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6627 -5.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1611 -6.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2956 -7.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7972 -6.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4807 -5.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9047 -8.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9065 -7.5113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6182 -8.7503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8882 -7.6186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3370 -8.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7813 -9.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6008 -9.6538 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9442 -8.9037 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0058 -10.3726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7530 -8.7407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7768 -9.4616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6018 -9.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 6 2 0 0 0 0 9 7 2 0 0 0 0 10 8 1 0 0 0 0 5 4 2 0 0 0 0 9 8 1 0 0 0 0 1 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 1 0 0 0 16 17 1 0 0 0 0 19 17 1 0 0 0 0 17 20 2 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 18 22 1 0 0 0 0 15 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 14 26 1 6 0 0 0 27 25 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 27 30 1 0 0 0 0 29 31 1 1 0 0 0 30 32 1 1 0 0 0 15 33 1 1 0 0 0 15 34 1 6 0 0 0 M END > <Name> Ingliforib > <MolecularFormula> C23H24ClN3O5 > <MolecularWeight> 457.91 > <ExactMass> 457.1404 > <HeavyAtoms> 32 > <Rings> 4 > <AromaticRings> 3 > <MolecularVolume> 392.72 > <RotatableBonds> 6 > <HydrogenBondDonors> 5 > <HydrogenBondAcceptors> 8 > <SLogP> 2.65 > <SMR> 122.27 > <TPSA> 125.89 > <Fsp3Carbons> 0.30 > <Sp3Carbons> 7 > <MolecularComplexity> 65 $$$$ Amprenavir NPC 12051113412D 35 37 0 0 0 0 999 V2000 3.8844 -6.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8824 -6.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5969 -7.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3115 -6.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3070 -6.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5919 -5.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5042 -2.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 -2.4459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5776 -1.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0917 -1.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7567 -1.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 -2.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 -2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -2.8542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 -2.4417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8792 -2.8500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5917 -2.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7399 -1.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1649 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8784 -1.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5915 -1.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3045 -1.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3032 -0.3753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5828 0.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8726 -0.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8810 -3.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5964 -4.0859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5982 -4.9109 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3099 -3.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0253 -4.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7389 -3.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7708 -4.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4208 -4.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0271 -4.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5983 -8.2078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 13 18 2 0 0 0 0 2 3 1 0 0 0 0 15 19 1 1 0 0 0 8 9 1 0 0 0 0 19 20 1 0 0 0 0 9 10 1 0 0 0 0 20 21 2 0 0 0 0 10 11 1 0 0 0 0 21 22 1 0 0 0 0 11 7 1 0 0 0 0 22 23 2 0 0 0 0 5 6 2 0 0 0 0 23 24 1 0 0 0 0 8 12 1 1 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 6 1 1 0 0 0 0 16 26 1 0 0 0 0 12 13 1 0 0 0 0 26 27 1 0 0 0 0 7 8 1 0 0 0 0 27 28 1 0 0 0 0 13 14 1 0 0 0 0 27 29 1 0 0 0 0 1 2 2 0 0 0 0 29 30 1 0 0 0 0 14 15 1 0 0 0 0 30 31 1 0 0 0 0 3 4 2 0 0 0 0 28 32 2 0 0 0 0 15 16 1 0 0 0 0 28 33 2 0 0 0 0 28 6 1 0 0 0 0 30 34 1 0 0 0 0 16 17 1 6 0 0 0 3 35 1 0 0 0 0 M END > <Name> Amprenavir > <MolecularFormula> C25H35N3O6S > <MolecularWeight> 505.63 > <ExactMass> 505.2247 > <HeavyAtoms> 35 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 467.95 > <RotatableBonds> 12 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 9 > <SLogP> 5.48 > <SMR> 136.77 > <TPSA> 133.26 > <Fsp3Carbons> 0.48 > <Sp3Carbons> 12 > <MolecularComplexity> 89 $$$$ Taltirelin NPC 12051113412D 29 31 0 0 1 0 999 V2000 -2.7500 -1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4645 -2.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4645 -2.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7500 -3.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0355 -2.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0355 -2.0562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1789 -3.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7500 -4.1188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1789 -1.6437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3211 -1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3211 -0.8187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6066 -2.0562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1079 -1.6438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1079 -0.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8223 -2.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8224 -0.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8223 -2.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5368 -1.6438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1549 -3.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4098 -4.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2348 -4.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4898 -3.3662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2744 -3.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4459 -2.3043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -3.6633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6054 0.6748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8211 0.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6074 -0.6600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0913 0.0081 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 1 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 2 9 2 0 0 0 0 6 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 1 0 0 0 13 15 1 0 0 0 0 14 16 1 0 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 22 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 6 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 27 16 2 0 0 0 0 16 28 1 0 0 0 0 26 27 1 0 0 0 0 28 29 2 0 0 0 0 26 29 1 0 0 0 0 M END > <Name> Taltirelin > <MolecularFormula> C17H23N7O5 > <MolecularWeight> 405.41 > <ExactMass> 405.1761 > <HeavyAtoms> 29 > <Rings> 3 > <AromaticRings> 1 > <MolecularVolume> 357.15 > <RotatableBonds> 6 > <HydrogenBondDonors> 4 > <HydrogenBondAcceptors> 12 > <SLogP> -1.16 > <SMR> 99.82 > <TPSA> 170.59 > <Fsp3Carbons> 0.53 > <Sp3Carbons> 9 > <MolecularComplexity> 67 $$$$ Clidinium NPC 12051113412D 26 29 0 0 0 0 999 V2000 -0.7154 -0.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0030 0.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4939 1.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7963 1.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6157 2.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1279 1.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8209 0.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4662 -0.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1272 -0.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8824 -0.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9788 -1.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3211 -1.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5645 -1.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 -0.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3029 0.4628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0070 -1.4927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7135 -0.2588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4259 -0.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2228 -0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0134 -1.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8103 -1.1757 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0197 -0.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6072 -1.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8103 -0.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2228 0.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3978 -1.8902 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 2 7 2 0 0 0 0 1 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 8 13 2 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 19 1 0 0 0 0 21 26 1 0 0 0 0 M CHG 1 21 1 M END > <Name> Clidinium > <MolecularFormula> C22H26NO3+ > <MolecularWeight> 352.45 > <ExactMass> 352.1913 > <HeavyAtoms> 26 > <Rings> 5 > <AromaticRings> 2 > <MolecularVolume> 334.33 > <RotatableBonds> 5 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 4 > <SLogP> 3.85 > <SMR> 101.25 > <TPSA> 46.53 > <Fsp3Carbons> 0.41 > <Sp3Carbons> 9 > <MolecularComplexity> 61 $$$$ Piroheptine NPC 12051113412D 23 26 0 0 0 0 999 V2000 -1.1666 3.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3261 2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7048 1.8030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0995 1.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5227 1.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0201 0.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7787 0.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4870 0.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1634 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4816 -0.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1960 -0.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9105 -0.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9105 -1.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1960 -1.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4816 -1.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1634 -2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9678 -1.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3257 -1.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1484 -1.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6131 -0.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2552 0.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4325 0.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9678 -0.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 9 23 1 0 0 0 0 18 23 2 0 0 0 0 M END > <Name> Piroheptine > <MolecularFormula> C22H25N > <MolecularWeight> 303.44 > <ExactMass> 303.1987 > <HeavyAtoms> 23 > <Rings> 4 > <AromaticRings> 2 > <MolecularVolume> 310.44 > <RotatableBonds> 1 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 1 > <SLogP> 5.56 > <SMR> 99.13 > <TPSA> 3.24 > <Fsp3Carbons> 0.36 > <Sp3Carbons> 8 > <MolecularComplexity> 44 $$$$ Carubicin NPC 12051113412D 37 41 0 0 0 0 999 V2000 4.7622 -2.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7637 -2.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4844 -3.3767 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0663 -3.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0693 -1.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4874 -1.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2043 -2.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4829 -4.2037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3519 -2.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0648 -4.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3534 -2.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0708 -0.8974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2058 -2.1476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2013 -4.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6320 -3.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6350 -1.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6859 -1.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7553 -2.6884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9170 -4.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1998 -5.4434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9178 -2.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6305 -4.1984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9193 -2.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6365 -0.8947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3932 -2.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6883 -0.8733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6354 -4.6111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9140 -5.8521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2099 -3.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2130 -1.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6339 -5.4460 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3512 -4.2089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9125 -6.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 -2.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -4.1959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4932 -2.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3482 -5.8548 0.0000 O 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 1 6 0 0 0 4 9 2 0 0 0 0 4 10 1 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 8 14 1 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 13 17 1 1 0 0 0 13 18 1 6 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 2 0 0 0 0 16 23 1 0 0 0 0 16 24 2 0 0 0 0 17 25 1 0 0 0 0 17 26 2 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 23 30 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 6 0 0 0 28 33 1 6 0 0 0 29 34 2 0 0 0 0 29 35 1 0 0 0 0 30 36 2 0 0 0 0 31 37 1 6 0 0 0 7 13 1 0 0 0 0 9 11 1 0 0 0 0 21 23 2 0 0 0 0 28 31 1 0 0 0 0 34 36 1 0 0 0 0 M END > <Name> Carubicin > <MolecularFormula> C26H27NO10 > <MolecularWeight> 513.49 > <ExactMass> 513.1635 > <HeavyAtoms> 37 > <Rings> 5 > <AromaticRings> 2 > <MolecularVolume> 449.90 > <RotatableBonds> 3 > <HydrogenBondDonors> 6 > <HydrogenBondAcceptors> 11 > <SLogP> 2.16 > <SMR> 128.02 > <TPSA> 198.91 > <Fsp3Carbons> 0.42 > <Sp3Carbons> 11 > <MolecularComplexity> 60 $$$$ Norfloxacin NPC 12051113412D 23 25 0 0 0 0 999 V2000 1.8328 -1.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1183 -1.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1183 -0.5739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8328 -0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8328 0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5472 1.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5472 1.9011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2617 0.6636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1183 1.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1183 1.9011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4038 0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3106 1.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0251 0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7396 1.0761 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0251 -0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3106 -0.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4038 -0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7396 -0.5739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4541 -0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1685 -0.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1685 -1.3989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4541 -1.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7396 -1.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 11 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 23 1 0 0 0 0 M END > <Name> Norfloxacin > <MolecularFormula> C16H18FN3O3 > <MolecularWeight> 319.33 > <ExactMass> 319.1332 > <HeavyAtoms> 23 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 276.08 > <RotatableBonds> 3 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 6 > <SLogP> 3.31 > <SMR> 87.95 > <TPSA> 74.57 > <Fsp3Carbons> 0.38 > <Sp3Carbons> 6 > <MolecularComplexity> 72 $$$$ Tibolone NPC 12051113412D 23 26 0 0 1 0 999 V2000 0.9258 -1.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2113 -1.2510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5032 -1.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2177 -1.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2177 -0.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9321 -0.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6466 -0.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6466 -1.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3611 -1.6635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9321 -1.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5032 -0.0135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5032 0.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2113 1.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9258 0.8115 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8670 1.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9258 -0.0135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7104 -0.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1953 0.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7104 1.0664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7221 1.8914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1858 1.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6612 2.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2113 -0.4260 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 4 10 1 0 0 0 0 11 5 1 0 0 0 0 11 12 1 1 0 0 0 12 13 1 0 0 0 0 14 13 1 0 0 0 0 14 15 1 1 0 0 0 16 14 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 1 0 0 0 19 21 1 0 0 0 0 21 22 3 0 0 0 0 23 16 1 6 0 0 0 23 2 1 0 0 0 0 23 11 1 0 0 0 0 M END > <Name> Tibolone > <MolecularFormula> C21H28O2 > <MolecularWeight> 312.45 > <ExactMass> 312.2089 > <HeavyAtoms> 23 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 329.44 > <RotatableBonds> 0 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 2 > <SLogP> 4.17 > <SMR> 91.00 > <TPSA> 37.30 > <Fsp3Carbons> 0.76 > <Sp3Carbons> 16 > <MolecularComplexity> 42 $$$$ Clometerone NPC 12051113412D 29 32 0 0 0 0 999 V2000 0.9191 0.8021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9191 -0.0229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7041 1.0533 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2055 1.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0105 1.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2055 -0.4367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7041 -0.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1923 0.3883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9639 1.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5024 0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5024 -0.0229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2055 -1.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0201 0.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4045 2.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7717 2.0153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 -0.4367 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5024 -1.6785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2160 -1.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9382 -0.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 0.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5024 -2.5063 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9382 -1.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6546 -0.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6546 -1.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3684 -1.6785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0019 -0.7164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7803 1.0961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4795 -0.7164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2055 0.3883 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 1 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 6 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 1 0 0 0 17 21 1 6 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 7 8 1 0 0 0 0 10 11 1 0 0 0 0 17 18 1 0 0 0 0 23 24 1 0 0 0 0 2 26 1 6 0 0 0 3 27 1 6 0 0 0 11 28 1 6 0 0 0 6 29 1 1 0 0 0 M END > <Name> Clometerone > <MolecularFormula> C22H31ClO2 > <MolecularWeight> 362.93 > <ExactMass> 362.2013 > <HeavyAtoms> 25 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 364.59 > <RotatableBonds> 1 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 2 > <SLogP> 5.47 > <SMR> 100.96 > <TPSA> 34.14 > <Fsp3Carbons> 0.82 > <Sp3Carbons> 18 > <MolecularComplexity> 38 $$$$