Mercurial > repos > deepakjadmin > mayatool3_test2
view data/Sample4.sdf @ 0:4816e4a8ae95 draft default tip
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| author | deepakjadmin |
|---|---|
| date | Wed, 20 Jan 2016 09:23:18 -0500 |
| parents | |
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Monoxerutin NPC 12051113412D 46 50 0 0 1 0 999 V2000 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 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 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 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 2.8579 -2.4750 0.0000 C 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 O 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 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 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 -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 O 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 -3.5724 -1.2375 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 -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 -2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 3.7125 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 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 1 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 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 11 16 1 0 0 0 0 16 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 21 26 2 0 0 0 0 14 26 1 0 0 0 0 12 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 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 27 34 1 0 0 0 0 9 35 1 0 0 0 0 35 36 1 6 0 0 0 35 37 1 0 0 0 0 37 38 1 1 0 0 0 37 39 1 0 0 0 0 7 39 1 0 0 0 0 39 40 1 6 0 0 0 4 41 1 0 0 0 0 41 42 1 6 0 0 0 41 43 1 0 0 0 0 43 44 1 6 0 0 0 43 45 1 0 0 0 0 2 45 1 0 0 0 0 45 46 1 1 0 0 0 M END > <Name> Monoxerutin > <MolecularFormula> C29H34O17 > <MolecularWeight> 654.57 > <ExactMass> 654.1796 > <HeavyAtoms> 46 > <Rings> 5 > <AromaticRings> 3 > <MolecularVolume> 544.07 > <RotatableBonds> 9 > <HydrogenBondDonors> 10 > <HydrogenBondAcceptors> 17 > <SLogP> 2.60 > <SMR> 157.81 > <TPSA> 282.80 > <Fsp3Carbons> 0.48 > <Sp3Carbons> 14 > <MolecularComplexity> 52 $$$$ Glimepiride NPC 12051113412D 34 36 0 0 0 0 999 V2000 -3.6360 -2.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5078 -1.4813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2433 -1.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8260 -1.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4507 -2.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2849 -0.1261 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5503 -0.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5080 -1.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7734 -1.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0809 -1.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1232 -0.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8578 -0.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6537 -1.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3461 -1.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0808 -1.5545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7732 -1.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3733 -0.2929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7309 -0.2820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8244 -3.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6410 -1.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1595 -2.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7641 0.5454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9095 0.6085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9994 -0.5386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7139 -0.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7139 0.6989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4283 -0.5386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1428 -0.1261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8573 1.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1428 0.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8573 -0.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5717 -0.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5717 0.6989 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2862 1.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 1 5 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 2 0 0 0 0 12 7 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 1 2 1 0 0 0 0 15 16 1 0 0 0 0 16 2 1 0 0 0 0 3 17 2 0 0 0 0 16 18 2 0 0 0 0 5 19 1 0 0 0 0 2 3 1 0 0 0 0 4 20 1 0 0 0 0 20 21 1 0 0 0 0 3 4 1 0 0 0 0 6 22 2 0 0 0 0 4 5 2 0 0 0 0 6 23 2 0 0 0 0 6 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 30 28 1 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 29 33 1 0 0 0 0 33 34 1 6 0 0 0 28 27 1 1 0 0 0 M END > <Name> Glimepiride > <MolecularFormula> C24H34N4O5S > <MolecularWeight> 490.62 > <ExactMass> 490.2250 > <HeavyAtoms> 34 > <Rings> 3 > <AromaticRings> 1 > <MolecularVolume> 463.76 > <RotatableBonds> 10 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 9 > <SLogP> 5.01 > <SMR> 130.06 > <TPSA> 124.68 > <Fsp3Carbons> 0.54 > <Sp3Carbons> 13 > <MolecularComplexity> 82 $$$$ Zofenoprilat NPC 12051113412D 21 22 0 0 1 0 999 V2000 0.3298 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4771 -1.5370 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7321 -2.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1800 -2.9347 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0292 -0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8361 -1.0954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7742 -0.1393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0104 0.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0104 0.9407 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7742 1.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2591 0.5282 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0841 0.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4966 -0.1863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4966 1.2427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6778 1.4256 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4315 1.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5177 0.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2714 -0.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9389 0.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8526 1.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0989 1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 6 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 9 15 1 6 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 M END > <Name> Zofenoprilat > <MolecularFormula> C15H19NO3S2 > <MolecularWeight> 325.45 > <ExactMass> 325.0806 > <HeavyAtoms> 21 > <Rings> 2 > <AromaticRings> 1 > <MolecularVolume> 293.63 > <RotatableBonds> 5 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 4 > <SLogP> 3.54 > <SMR> 88.86 > <TPSA> 57.61 > <Fsp3Carbons> 0.47 > <Sp3Carbons> 7 > <MolecularComplexity> 55 $$$$ Butirosin NPC 12051113412D 38 40 0 0 0 0 999 V2000 2.1062 -0.1900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6084 0.4515 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4920 -1.2981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0819 -0.1900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5821 0.4515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1062 1.1124 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1730 -2.8610 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5756 0.4515 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5718 -0.8199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3821 0.4165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0819 1.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5230 1.8239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1078 -2.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7569 -3.6929 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3805 0.4515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8914 1.0775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8914 -0.2211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9847 -2.8610 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5687 -3.6929 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2313 -4.2918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7848 1.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8634 1.0775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8634 -0.2211 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4871 -0.9714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6612 -2.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1092 -4.3539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5895 1.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3805 1.8510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3611 0.4165 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2366 1.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3999 -0.9481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4972 -2.8260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9940 1.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9978 0.4515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1503 0.4203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8827 2.5975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7987 1.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1992 2.5547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17 23 1 0 0 0 0 17 24 1 6 0 0 0 18 25 1 1 0 0 0 19 26 1 6 0 0 0 21 27 1 0 0 0 0 21 28 2 0 0 0 0 22 29 1 0 0 0 0 22 30 1 1 0 0 0 23 31 1 1 0 0 0 25 32 1 0 0 0 0 27 33 1 0 0 0 0 27 34 1 0 0 0 0 29 35 1 6 0 0 0 30 36 1 0 0 0 0 33 37 1 0 0 0 0 37 38 1 0 0 0 0 8 11 1 0 0 0 0 18 19 1 0 0 0 0 23 29 1 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 6 0 0 0 2 6 1 0 0 0 0 7 3 1 1 0 0 0 4 8 1 0 0 0 0 4 9 1 6 0 0 0 10 5 1 6 0 0 0 6 11 1 0 0 0 0 6 12 1 1 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 1 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 6 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 M END > <Name> Butirosin > <MolecularFormula> C21H41N5O12 > <MolecularWeight> 555.58 > <ExactMass> 555.2752 > <HeavyAtoms> 38 > <Rings> 3 > <AromaticRings> 0 > <MolecularVolume> 492.62 > <RotatableBonds> 10 > <HydrogenBondDonors> 12 > <HydrogenBondAcceptors> 17 > <SLogP> -2.63 > <SMR> 134.57 > <TPSA> 315.85 > <Fsp3Carbons> 0.95 > <Sp3Carbons> 20 > <MolecularComplexity> 58 $$$$ Quinapril NPC 12051113412D 32 34 0 0 0 0 999 V2000 -0.5049 -2.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2076 -3.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 -1.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5055 -1.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9213 -1.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9193 -2.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6245 -3.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3362 -2.6317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3372 -1.8124 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6284 -1.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0513 -3.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0481 -3.8756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7694 -2.6371 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4844 -3.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7725 -1.8097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4907 -1.3987 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2029 -1.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9176 -1.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6322 -1.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6284 -2.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3422 -3.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0588 -2.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0571 -1.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3428 -1.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4921 -0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2094 -0.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7762 -0.1563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9218 -0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6364 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6263 -1.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4384 -0.8985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 -0.4021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 15 16 1 0 0 0 0 4 1 1 0 0 0 0 16 17 1 0 0 0 0 5 10 1 0 0 0 0 17 18 1 0 0 0 0 6 7 1 0 0 0 0 18 19 1 0 0 0 0 7 8 1 0 0 0 0 19 20 2 0 0 0 0 8 9 1 0 0 0 0 20 21 1 0 0 0 0 9 10 1 0 0 0 0 21 22 2 0 0 0 0 5 6 2 0 0 0 0 22 23 1 0 0 0 0 8 11 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 2 6 1 0 0 0 0 16 25 1 6 0 0 0 11 12 2 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 11 13 1 0 0 0 0 26 28 1 0 0 0 0 5 3 1 0 0 0 0 28 29 1 0 0 0 0 13 14 1 0 0 0 0 9 30 1 1 0 0 0 1 2 2 0 0 0 0 30 31 1 0 0 0 0 13 15 1 1 0 0 0 30 32 2 0 0 0 0 M END > <Name> Quinapril > <MolecularFormula> C25H30N2O5 > <MolecularWeight> 438.52 > <ExactMass> 438.2155 > <HeavyAtoms> 32 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 424.37 > <RotatableBonds> 10 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 7 > <SLogP> 3.71 > <SMR> 121.93 > <TPSA> 95.94 > <Fsp3Carbons> 0.40 > <Sp3Carbons> 10 > <MolecularComplexity> 60 $$$$ Fludarabine NPC 12051113412D 24 26 0 0 1 0 999 V2000 0.9794 -3.3259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9794 -2.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6938 -2.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6938 -1.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4083 -0.8509 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9794 -0.8509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2649 -1.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5197 -1.0085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0046 -1.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5197 -2.3433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2649 -2.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 -0.2238 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2897 0.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 1.1110 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5197 1.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2873 2.0672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5422 2.8518 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.2424 3.1067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3268 2.5969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7971 3.6364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5593 0.8561 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2267 1.3410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5593 0.0311 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2267 -0.4538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 12 13 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 14 21 1 0 0 0 0 21 22 1 6 0 0 0 21 23 1 0 0 0 0 12 23 1 0 0 0 0 23 24 1 1 0 0 0 M END > <Name> Fludarabine > <MolecularFormula> C10H13FN5O7P > <MolecularWeight> 365.21 > <ExactMass> 365.0537 > <HeavyAtoms> 24 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 254.55 > <RotatableBonds> 4 > <HydrogenBondDonors> 5 > <HydrogenBondAcceptors> 12 > <SLogP> -0.24 > <SMR> 75.36 > <TPSA> 188.14 > <Fsp3Carbons> 0.50 > <Sp3Carbons> 5 > <MolecularComplexity> 79 $$$$ Euprocin NPC 12051113412D 29 32 0 0 0 0 999 V2000 -0.7919 -0.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1850 0.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0098 0.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4415 -0.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2152 -1.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0407 -1.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4638 -1.9142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0662 -2.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2407 -2.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8130 -1.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7792 0.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0667 0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6458 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3583 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0708 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1042 -2.3542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6083 -1.9375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3253 -2.3484 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 2.0357 -1.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0353 -1.1095 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3184 -0.6986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6018 -1.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9083 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 -3.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 -1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7458 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 6 4 2 0 0 0 0 10 17 1 0 0 0 0 5 1 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 1 2 1 0 0 0 0 5 10 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 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 9 10 2 0 0 0 0 19 24 1 6 0 0 0 22 29 1 6 0 0 0 2 3 2 0 0 0 0 17 25 1 6 0 0 0 2 11 1 0 0 0 0 18 26 1 1 0 0 0 3 4 1 0 0 0 0 21 27 1 1 0 0 0 11 12 1 0 0 0 0 27 28 1 0 0 0 0 5 6 1 0 0 0 0 24 29 1 0 0 0 0 12 13 1 0 0 0 0 M END > <Name> Euprocin > <MolecularFormula> C24H34N2O2 > <MolecularWeight> 382.54 > <ExactMass> 382.2620 > <HeavyAtoms> 28 > <Rings> 5 > <AromaticRings> 2 > <MolecularVolume> 375.10 > <RotatableBonds> 7 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 4 > <SLogP> 5.95 > <SMR> 115.50 > <TPSA> 45.59 > <Fsp3Carbons> 0.62 > <Sp3Carbons> 15 > <MolecularComplexity> 62 $$$$ Tubocurarine NPC 12051113412D 47 53 0 0 0 0 999 V2000 3.7565 -4.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4748 -4.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7599 -3.4919 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0312 -4.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4748 -5.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1861 -4.3177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2727 -2.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0277 -3.1033 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0451 -5.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3267 -4.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7599 -5.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1895 -5.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8905 -4.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0090 -2.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3232 -3.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5628 -2.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4094 -2.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7565 -6.8301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8905 -5.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6019 -4.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7239 -2.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0090 -1.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0675 -7.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6157 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3236 -4.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4214 -2.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7621 -1.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3236 -5.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2409 -2.7289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4076 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0349 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0523 -3.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1918 -1.3336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7705 -5.5114 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0523 -4.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7567 -3.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7705 -4.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4854 -5.9106 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.4819 -3.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7567 -2.2253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4819 -4.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1863 -5.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4854 -6.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3971 -1.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2037 -4.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5684 -3.8529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1113 -5.0881 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 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 11 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 2 0 0 0 0 14 21 1 0 0 0 0 14 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 2 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 22 27 1 0 0 0 0 24 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 28 31 1 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 32 35 2 0 0 0 0 32 36 1 0 0 0 0 34 37 1 0 0 0 0 34 38 1 0 0 0 0 36 39 2 0 0 0 0 36 40 1 0 0 0 0 37 41 2 0 0 0 0 38 42 1 0 0 0 0 38 43 1 0 0 0 0 40 44 1 0 0 0 0 41 45 1 0 0 0 0 9 11 2 0 0 0 0 10 15 1 0 0 0 0 25 28 2 0 0 0 0 27 30 2 0 0 0 0 35 37 1 0 0 0 0 39 41 1 0 0 0 0 42 45 1 0 0 0 0 3 46 1 1 0 0 0 34 47 1 6 0 0 0 29 32 1 0 0 0 0 M CHG 2 8 1 38 1 M END > <Name> Tubocurarine > <MolecularFormula> C37H42N2O6+2 > <MolecularWeight> 610.74 > <ExactMass> 610.3043 > <HeavyAtoms> 45 > <Rings> 8 > <AromaticRings> 4 > <MolecularVolume> 560.44 > <RotatableBonds> 2 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 8 > <SLogP> 5.85 > <SMR> 174.49 > <TPSA> 85.96 > <Fsp3Carbons> 0.35 > <Sp3Carbons> 13 > <MolecularComplexity> 63 $$$$ Fradafiban NPC 12051113412D 27 29 0 0 0 0 999 V2000 -1.0752 -2.8215 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2500 -2.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0068 -2.0371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6626 -1.5503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3279 -2.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0462 -1.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7962 -3.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5130 -2.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2298 -3.2256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5172 -1.9921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7168 -1.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4295 -2.0296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -1.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8589 -2.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5710 -1.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5669 -0.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8447 -0.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1354 -0.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2758 -0.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9932 -0.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7017 -0.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6933 0.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9705 0.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2649 0.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4055 0.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1181 0.4793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4013 1.7170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13 14 2 0 0 0 0 1 7 1 6 0 0 0 14 15 1 0 0 0 0 2 3 1 0 0 0 0 15 16 2 0 0 0 0 7 8 1 0 0 0 0 16 17 1 0 0 0 0 3 4 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 8 9 1 0 0 0 0 16 19 1 0 0 0 0 4 5 1 0 0 0 0 19 20 2 0 0 0 0 8 10 2 0 0 0 0 20 21 1 0 0 0 0 5 1 1 0 0 0 0 21 22 2 0 0 0 0 3 11 1 1 0 0 0 22 23 1 0 0 0 0 1 2 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 11 12 1 0 0 0 0 22 25 1 0 0 0 0 5 6 2 0 0 0 0 25 26 1 0 0 0 0 12 13 1 0 0 0 0 25 27 2 0 0 0 0 M END > <Name> Fradafiban > <MolecularFormula> C20H21N3O4 > <MolecularWeight> 367.40 > <ExactMass> 367.1532 > <HeavyAtoms> 27 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 340.08 > <RotatableBonds> 7 > <HydrogenBondDonors> 4 > <HydrogenBondAcceptors> 7 > <SLogP> 2.57 > <SMR> 101.68 > <TPSA> 125.50 > <Fsp3Carbons> 0.25 > <Sp3Carbons> 5 > <MolecularComplexity> 61 $$$$ Sorbitan monolaurate NPC 12051113412D 24 24 0 0 1 0 999 V2000 -7.2549 0.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5294 -0.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8265 0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1010 -0.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3981 0.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6726 -0.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9696 0.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2442 -0.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5412 0.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8158 -0.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1128 0.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6126 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6352 -0.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3156 0.3273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0411 -0.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7440 0.3664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7215 1.1911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4695 -0.0265 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5781 -0.8443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3894 -0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7823 -0.2682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6001 -0.1596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2137 0.3295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3631 1.1409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 19 1 6 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 6 0 0 0 21 23 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 1 0 0 0 M END > <Name> Sorbitan monolaurate > <MolecularFormula> C18H34O6 > <MolecularWeight> 346.46 > <ExactMass> 346.2355 > <HeavyAtoms> 24 > <Rings> 1 > <AromaticRings> 0 > <MolecularVolume> 357.70 > <RotatableBonds> 14 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 6 > <SLogP> 3.65 > <SMR> 93.59 > <TPSA> 98.29 > <Fsp3Carbons> 0.94 > <Sp3Carbons> 17 > <MolecularComplexity> 45 $$$$ Rescinnamine NPC 12051113412D 49 54 0 0 0 0 999 V2000 -3.0980 1.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2496 0.9944 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3412 1.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7522 0.6982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7015 1.6087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9579 0.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1986 1.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7888 2.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4416 1.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9060 1.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9932 2.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1623 0.0839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7378 2.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2371 0.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6762 0.6850 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9325 -0.6452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5951 2.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8160 1.5689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1193 0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -0.8132 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4154 -0.1989 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3744 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7457 0.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6075 0.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5026 0.9811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0186 -0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8892 -0.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1455 -1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4151 -0.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 -1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2460 -0.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5155 -1.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9435 0.0973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1611 -0.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0928 1.6485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2210 -1.7855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3375 -1.1977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7718 0.3933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2328 -2.4131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5203 -1.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6469 1.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2710 0.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 -2.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2699 -2.4219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2950 -1.7076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0233 -2.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0763 -1.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5044 -3.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4888 1.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 12 15 1 0 0 0 0 17 18 2 0 0 0 0 20 21 1 0 0 0 0 31 32 2 0 0 0 0 2 33 1 1 0 0 0 12 34 1 6 0 0 0 15 35 1 6 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 18 41 1 0 0 0 0 30 39 1 0 0 0 0 32 37 1 0 0 0 0 16 40 1 1 0 0 0 20 36 1 6 0 0 0 31 38 1 0 0 0 0 38 42 1 0 0 0 0 36 43 1 0 0 0 0 40 44 1 0 0 0 0 40 45 2 0 0 0 0 44 46 1 0 0 0 0 37 47 1 0 0 0 0 39 48 1 0 0 0 0 41 49 1 0 0 0 0 M STY 6 1 SUP 2 SUP 3 SUP 4 SUP 5 SUP 6 SUP M SAL 1 2 38 42 M SBL 1 1 46 M SMT 1 OMe M SAL 2 2 36 43 M SBL 2 1 45 M SMT 2 OMe M SAL 3 4 40 44 45 46 M SBL 3 1 44 M SMT 3 MeOO^C M SAL 4 2 37 47 M SBL 4 1 43 M SMT 4 OMe M SAL 5 2 39 48 M SBL 5 1 42 M SMT 5 OMe M SAL 6 2 41 49 M SBL 6 1 41 M SMT 6 ^OMe M END > <Name> Rescinnamine > <MolecularFormula> C35H42N2O9 > <MolecularWeight> 634.72 > <ExactMass> 634.2890 > <HeavyAtoms> 46 > <Rings> 6 > <AromaticRings> 2 > <MolecularVolume> 592.81 > <RotatableBonds> 11 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 11 > <SLogP> 5.83 > <SMR> 173.56 > <TPSA> 114.02 > <Fsp3Carbons> 0.49 > <Sp3Carbons> 17 > <MolecularComplexity> 66 $$$$ Syrosingopine NPC 12051113412D 48 53 0 0 1 0 999 V2000 6.0037 -4.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2892 -4.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2892 -3.3534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5747 -2.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8603 -3.3534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5747 -2.1159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8603 -1.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8603 -0.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5747 -0.4659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5747 0.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1458 -0.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4313 -0.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4313 -1.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1458 -2.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1458 -2.9409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4313 -3.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7169 -0.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7169 0.3591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0024 -0.8784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2879 -0.4659 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2879 0.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4266 0.7716 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4266 1.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1410 2.0091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1410 2.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8555 3.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5700 2.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5700 2.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3546 1.7541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8395 2.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6600 2.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9956 3.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8160 3.3477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3010 2.6803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5106 3.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6901 3.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3546 3.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8555 1.5966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8555 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1410 0.3591 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1410 -0.4659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4266 -0.8784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4266 -1.7034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1410 -2.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8555 -0.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8555 -1.7034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5700 -0.4659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2844 -0.8784 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 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 8 11 2 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 7 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 19 1 1 0 0 0 20 21 1 0 0 0 0 22 21 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 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 33 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 27 37 1 0 0 0 0 30 37 2 0 0 0 0 28 38 1 0 0 0 0 24 38 1 0 0 0 0 38 39 1 6 0 0 0 40 39 1 1 0 0 0 22 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 20 42 1 0 0 0 0 42 43 1 6 0 0 0 43 44 1 0 0 0 0 41 45 1 1 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 M END > <Name> Syrosingopine > <MolecularFormula> C35H42N2O11 > <MolecularWeight> 666.71 > <ExactMass> 666.2789 > <HeavyAtoms> 48 > <Rings> 6 > <AromaticRings> 3 > <MolecularVolume> 599.49 > <RotatableBonds> 13 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 13 > <SLogP> 5.97 > <SMR> 174.21 > <TPSA> 144.08 > <Fsp3Carbons> 0.51 > <Sp3Carbons> 18 > <MolecularComplexity> 71 $$$$ Cortodoxone NPC 12051113412D 28 31 0 0 0 0 999 V2000 3.0942 2.2831 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3801 1.8700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0934 3.1081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8790 2.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6652 2.2818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3808 1.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8778 3.3637 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3786 3.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0208 3.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3634 2.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.8687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6645 3.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 0.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5416 4.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5920 3.7768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9518 1.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2363 2.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9504 2.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7211 4.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0260 4.7849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2377 0.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4778 1.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3849 4.9560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4771 1.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1912 0.6294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 2.6950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6652 1.4568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0942 1.4581 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 7 15 1 6 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 14 20 2 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 2 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 22 24 1 0 0 0 0 2 26 1 1 0 0 0 5 27 1 6 0 0 0 1 28 1 6 0 0 0 M END > <Name> Cortodoxone > <MolecularFormula> C21H30O4 > <MolecularWeight> 346.46 > <ExactMass> 346.2144 > <HeavyAtoms> 25 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 349.66 > <RotatableBonds> 2 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 4 > <SLogP> 3.38 > <SMR> 94.75 > <TPSA> 74.60 > <Fsp3Carbons> 0.81 > <Sp3Carbons> 17 > <MolecularComplexity> 48 $$$$ Tocopheryl succinate NPC 12051113412D 38 39 0 0 1 0 999 V2000 7.3487 1.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5925 1.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3969 1.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0318 0.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2273 0.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6667 0.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8622 0.3491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6184 1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3016 -0.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4971 -0.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9364 -0.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1320 -0.4954 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8882 0.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5713 -1.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7669 -0.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5983 -1.3400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0376 -1.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5983 -0.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3127 -0.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0272 -0.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7417 -0.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7417 0.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4561 -0.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1706 -0.1025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1706 0.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4561 1.1350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8851 1.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8851 1.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5996 2.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3140 1.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5996 3.1975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4561 -1.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1706 -1.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7417 -1.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7417 -2.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0272 -1.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3127 -1.7525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 6 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 6 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 6 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 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 30 31 1 0 0 0 0 30 32 2 0 0 0 0 24 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 21 37 2 0 0 0 0 37 38 1 0 0 0 0 17 38 1 0 0 0 0 M END > <Name> Tocopheryl succinate > <MolecularFormula> C33H54O5 > <MolecularWeight> 530.78 > <ExactMass> 530.3971 > <HeavyAtoms> 38 > <Rings> 2 > <AromaticRings> 1 > <MolecularVolume> 574.59 > <RotatableBonds> 17 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 5 > <SLogP> 9.19 > <SMR> 155.74 > <TPSA> 74.90 > <Fsp3Carbons> 0.76 > <Sp3Carbons> 25 > <MolecularComplexity> 47 $$$$ Pentigetide NPC 12051113412D 41 41 0 0 1 0 999 V2000 -5.5203 -0.2892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7185 -1.0900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5111 -1.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1056 -0.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9074 0.0540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8982 -0.9756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1240 -1.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3221 -2.4629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3313 -1.4333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7369 -2.0053 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9350 -2.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3406 -3.3782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9442 -1.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7461 -0.9756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3498 -2.3485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5571 -2.1197 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3590 -1.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9534 -0.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7553 0.0540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7292 -0.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9627 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1608 -3.4926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1700 -2.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1108 -1.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9353 -1.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1641 -2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4810 -2.9697 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4537 -3.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 -4.2302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2741 -4.1828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3014 -5.0074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0291 -5.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0565 -6.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7842 -6.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8115 -7.4337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5393 -7.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5666 -8.6469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2397 -7.3864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3990 -5.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1268 -5.0547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3717 -6.2679 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 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 9 1 6 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 15 1 1 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 16 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 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 27 1 0 0 0 0 27 28 1 6 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 31 30 1 6 0 0 0 31 32 1 0 0 0 0 32 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 36 37 1 0 0 0 0 36 38 2 0 0 0 0 31 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 M END > <Name> Pentigetide > <MolecularFormula> C22H36N8O11 > <MolecularWeight> 588.57 > <ExactMass> 588.2504 > <HeavyAtoms> 41 > <Rings> 1 > <AromaticRings> 0 > <MolecularVolume> 540.37 > <RotatableBonds> 18 > <HydrogenBondDonors> 11 > <HydrogenBondAcceptors> 19 > <SLogP> -2.67 > <SMR> 140.91 > <TPSA> 327.66 > <Fsp3Carbons> 0.64 > <Sp3Carbons> 14 > <MolecularComplexity> 60 $$$$ Vinpocetine NPC 12051113412D 26 30 0 0 1 0 999 V2000 5.3839 -3.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5602 -3.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1892 -3.1299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3656 -3.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9129 -3.7725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9946 -2.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1709 -2.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7999 -1.5619 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3473 -2.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5236 -2.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9763 -1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6053 -0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0579 -0.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8816 -0.1353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3343 0.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1579 0.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5289 -0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0762 -0.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2526 -0.8721 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4472 -1.6562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3640 -1.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3248 -0.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0188 -0.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7521 -0.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7913 -1.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0972 -1.6491 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 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 1 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 18 1 6 0 0 0 8 19 1 0 0 0 0 14 19 1 0 0 0 0 18 20 1 0 0 0 0 6 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 M END > <Name> Vinpocetine > <MolecularFormula> C22H26N2O2 > <MolecularWeight> 350.45 > <ExactMass> 350.1994 > <HeavyAtoms> 26 > <Rings> 5 > <AromaticRings> 2 > <MolecularVolume> 329.30 > <RotatableBonds> 4 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 4 > <SLogP> 5.00 > <SMR> 104.29 > <TPSA> 34.47 > <Fsp3Carbons> 0.50 > <Sp3Carbons> 11 > <MolecularComplexity> 58 $$$$ Tropabazate NPC 12051113412D 22 24 0 0 0 0 999 V2000 4.2748 -8.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2707 -9.2490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5589 -8.0128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5547 -7.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2687 -6.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2649 -5.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5485 -5.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8346 -5.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8419 -6.7842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8975 -7.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6413 -6.9451 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3820 -7.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7050 -8.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5603 -8.1143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2134 -8.7449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0384 -8.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6194 -8.0253 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 7.2718 -8.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9836 -8.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6954 -8.5207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9795 -7.2844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4072 -8.1044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6 7 2 0 0 0 0 3 4 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 4 1 0 0 0 0 4 5 2 0 0 0 0 1 3 1 0 0 0 0 5 6 1 0 0 0 0 1 2 2 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 1 0 0 0 11 17 1 1 0 0 0 14 18 1 6 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 10 11 1 0 0 0 0 20 22 1 0 0 0 0 1 17 1 0 0 0 0 M END > <Name> Tropabazate > <MolecularFormula> C15H19N3O4 > <MolecularWeight> 305.33 > <ExactMass> 305.1376 > <HeavyAtoms> 22 > <Rings> 3 > <AromaticRings> 1 > <MolecularVolume> 275.04 > <RotatableBonds> 6 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 7 > <SLogP> 2.64 > <SMR> 79.48 > <TPSA> 93.89 > <Fsp3Carbons> 0.47 > <Sp3Carbons> 7 > <MolecularComplexity> 60 $$$$ Betamethasone dipropionate NPC 12051113412D 38 41 0 0 0 0 999 V2000 4.8536 -5.9293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5317 -6.3017 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1368 -6.3650 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8501 -5.1177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8748 -6.4915 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2590 -5.8696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5317 -7.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1368 -7.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3885 -5.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1441 -5.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4966 -4.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2011 -4.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2590 -5.0755 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0636 -6.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8923 -7.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4412 -7.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7069 -6.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0250 -4.7734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1732 -4.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5204 -5.4093 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7069 -7.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3588 -3.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0158 -4.5029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3355 -5.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9689 -7.6826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1353 -3.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9231 -3.2555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3285 -2.8901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5247 -5.4901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3659 -6.8833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3255 -2.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6971 -1.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6971 -1.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9518 -1.8009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0005 -4.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2638 -3.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2487 -2.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7903 -4.7575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 9 1 0 0 0 0 3 10 1 1 0 0 0 4 11 1 0 0 0 0 4 12 1 1 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 9 17 2 0 0 0 0 13 18 1 0 0 0 0 13 19 1 1 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 18 22 1 1 0 0 0 18 23 1 6 0 0 0 20 24 1 1 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 26 28 1 0 0 0 0 8 15 1 0 0 0 0 11 13 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 2 29 1 1 0 0 0 6 30 1 6 0 0 0 28 31 1 0 0 0 0 1 2 1 0 0 0 0 31 32 1 0 0 0 0 1 3 1 0 0 0 0 32 33 1 0 0 0 0 1 4 1 0 0 0 0 31 34 2 0 0 0 0 1 5 1 6 0 0 0 23 35 1 0 0 0 0 2 6 1 0 0 0 0 35 36 1 0 0 0 0 2 7 1 0 0 0 0 36 37 1 0 0 0 0 3 8 1 0 0 0 0 35 38 2 0 0 0 0 M END > <Name> Betamethasone dipropionate > <MolecularFormula> C28H37FO7 > <MolecularWeight> 504.59 > <ExactMass> 504.2523 > <HeavyAtoms> 36 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 495.28 > <RotatableBonds> 8 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 7 > <SLogP> 4.96 > <SMR> 130.30 > <TPSA> 106.97 > <Fsp3Carbons> 0.71 > <Sp3Carbons> 20 > <MolecularComplexity> 51 $$$$ Amustaline NPC 12051113412D 29 31 0 0 0 0 999 V2000 -3.7448 2.9302 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0303 3.3427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3159 2.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6014 3.3427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6014 4.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3159 4.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3159 5.4052 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8869 2.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8869 2.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1725 1.6927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1725 0.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8869 0.4552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5420 0.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5420 -0.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2565 -0.7823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2565 -1.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5420 -2.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1725 -1.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8869 -2.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8869 -2.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1725 -3.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5420 -2.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2565 -3.2573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9710 -2.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6854 -3.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3999 -2.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3999 -2.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6854 -1.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9710 -2.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 16 29 2 0 0 0 0 24 29 1 0 0 0 0 M END > <Name> Amustaline > <MolecularFormula> C22H25Cl2N3O2 > <MolecularWeight> 434.36 > <ExactMass> 433.1324 > <HeavyAtoms> 29 > <Rings> 3 > <AromaticRings> 3 > <MolecularVolume> 379.26 > <RotatableBonds> 12 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 5 > <SLogP> 6.51 > <SMR> 124.62 > <TPSA> 54.46 > <Fsp3Carbons> 0.36 > <Sp3Carbons> 8 > <MolecularComplexity> 61 $$$$ Meteneprost NPC 12051113412D 27 27 0 0 0 0 999 V2000 -1.8932 -3.3371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0668 -3.3152 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1047 -1.8886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9312 -1.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3295 -2.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -1.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5386 -0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1754 -0.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8893 -0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6033 -0.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3173 -0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0313 -0.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7452 -0.4635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0313 0.7766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3622 -1.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2844 -4.0654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3549 -3.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3590 -3.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -3.7160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7870 -3.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5010 -3.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2149 -3.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9289 -3.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6429 -3.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0748 -4.5427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3716 -2.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2025 -2.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 14 2 0 0 0 0 6 7 1 0 0 0 0 4 15 2 0 0 0 0 3 4 1 0 0 0 0 1 16 1 6 0 0 0 7 8 2 0 0 0 0 2 17 1 1 0 0 0 4 5 1 0 0 0 0 17 18 2 0 0 0 0 8 9 1 0 0 0 0 18 19 1 0 0 0 0 5 1 1 0 0 0 0 19 20 1 0 0 0 0 9 10 1 0 0 0 0 20 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 1 0 0 0 0 10 11 1 0 0 0 0 22 23 1 0 0 0 0 1 2 1 0 0 0 0 23 24 1 0 0 0 0 11 12 1 0 0 0 0 19 25 1 6 0 0 0 3 6 1 6 0 0 0 20 26 1 0 0 0 0 12 13 1 0 0 0 0 20 27 1 0 0 0 0 M END > <Name> Meteneprost > <MolecularFormula> C23H38O4 > <MolecularWeight> 378.55 > <ExactMass> 378.2770 > <HeavyAtoms> 27 > <Rings> 1 > <AromaticRings> 0 > <MolecularVolume> 418.70 > <RotatableBonds> 12 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 4 > <SLogP> 5.45 > <SMR> 111.46 > <TPSA> 77.76 > <Fsp3Carbons> 0.70 > <Sp3Carbons> 16 > <MolecularComplexity> 41 $$$$ Fenfluthrin NPC 12051113412D 24 25 0 0 0 0 999 V2000 -2.3026 0.1724 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5851 -0.2316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5851 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1371 0.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8566 -0.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5851 1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9758 0.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5543 -0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1634 -0.2316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8566 -1.4878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3800 -0.5385 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1371 -1.2979 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5652 -0.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2783 -0.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2783 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0090 -0.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0090 0.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5828 0.9936 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7265 -0.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0090 -1.5098 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7265 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9980 1.8237 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4572 -0.6643 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4793 0.9649 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 6 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 2 3 1 0 0 0 0 19 21 2 0 0 0 0 M END > <Name> Fenfluthrin > <MolecularFormula> C15H11Cl2F5O2 > <MolecularWeight> 389.14 > <ExactMass> 388.0056 > <HeavyAtoms> 24 > <Rings> 2 > <AromaticRings> 1 > <MolecularVolume> 297.59 > <RotatableBonds> 5 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 2 > <SLogP> 5.02 > <SMR> 76.58 > <TPSA> 26.30 > <Fsp3Carbons> 0.40 > <Sp3Carbons> 6 > <MolecularComplexity> 35 $$$$ Deflazacort NPC 12051113412D 36 40 0 0 0 0 999 V2000 1.3183 0.3194 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7899 0.9964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5794 0.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2371 1.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5959 -0.0678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8164 -0.3382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3449 -1.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5553 -0.7759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1508 -1.2026 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1344 -2.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8405 -2.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5630 -2.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2692 -2.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9917 -2.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6979 -2.5109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0081 -1.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3020 -0.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5794 -1.2310 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5959 -0.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8733 -0.8043 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8897 0.0205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6123 0.4187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1836 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5389 0.0489 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4638 0.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8733 -1.6293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1508 -0.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5553 -1.6009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5309 -0.7507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3183 1.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0328 1.7757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6039 1.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1106 1.3632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8251 1.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 1.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8251 2.6007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 1 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 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 12 18 1 0 0 0 0 18 19 1 1 0 0 0 18 20 1 0 0 0 0 9 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 1 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 1 24 1 0 0 0 0 8 24 1 0 0 0 0 24 25 1 1 0 0 0 20 26 1 6 0 0 0 9 27 1 1 0 0 0 8 28 1 6 0 0 0 6 29 1 1 0 0 0 1 30 1 1 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 M END > <Name> Deflazacort > <MolecularFormula> C25H31NO6 > <MolecularWeight> 441.52 > <ExactMass> 441.2151 > <HeavyAtoms> 32 > <Rings> 5 > <AromaticRings> 0 > <MolecularVolume> 427.16 > <RotatableBonds> 4 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 7 > <SLogP> 3.71 > <SMR> 117.77 > <TPSA> 104.33 > <Fsp3Carbons> 0.68 > <Sp3Carbons> 17 > <MolecularComplexity> 63 $$$$ Rocuronium NPC 12051113412D 41 46 0 0 0 0 999 V2000 2.9144 0.2985 0.0000 N 0 3 1 0 0 0 0 0 0 0 0 0 2.0605 0.1866 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6616 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5795 0.7794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5795 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9601 -0.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7628 0.5473 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8573 1.5919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7752 -0.2570 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6160 -1.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0622 0.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7628 1.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3018 2.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0622 -0.7173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6218 0.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5224 2.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5919 3.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6218 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0622 -1.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3432 -0.7173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6467 -1.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3432 -1.5423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0645 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3432 0.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0894 -1.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8108 -0.7173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8108 -1.5423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4327 -0.4353 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.4119 -1.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1084 -0.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4327 0.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7344 -0.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1084 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7344 0.3317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3432 -2.3673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7752 -1.0820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0622 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6354 -0.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2395 0.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8919 1.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0729 1.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 1 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 1 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 1 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 1 0 0 0 27 29 1 6 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 7 9 1 0 0 0 0 15 18 1 0 0 0 0 21 22 1 0 0 0 0 26 27 1 0 0 0 0 33 34 1 0 0 0 0 22 35 1 6 0 0 0 9 36 1 6 0 0 0 14 37 1 1 0 0 0 1 38 1 0 0 0 0 1 41 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 M CHG 1 1 1 M END > <Name> Rocuronium > <MolecularFormula> C32H53N2O4+ > <MolecularWeight> 529.77 > <ExactMass> 529.4005 > <HeavyAtoms> 38 > <Rings> 6 > <AromaticRings> 0 > <MolecularVolume> 541.20 > <RotatableBonds> 6 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 6 > <SLogP> 7.55 > <SMR> 153.79 > <TPSA> 61.07 > <Fsp3Carbons> 0.91 > <Sp3Carbons> 29 > <MolecularComplexity> 65 $$$$ Cefotetan NPC 12051113412D 36 39 0 0 0 0 999 V2000 0.8582 -0.4014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0332 -0.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8582 -1.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2431 0.3283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5879 -0.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0332 -1.2264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6813 0.0111 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4415 -1.8097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8036 1.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2861 -0.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6813 -1.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 -0.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1885 1.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 0.9950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 -1.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6813 -2.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9767 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9447 2.5444 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1102 -1.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 -2.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0332 -2.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7329 2.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1102 -2.4639 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1178 3.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8247 -2.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6783 4.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9422 3.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5784 -2.5408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9109 -3.6969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8539 4.1846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0632 4.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3817 2.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3271 4.2791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1304 -3.1539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7499 -1.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7179 -3.8684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 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 9 13 1 0 0 0 0 9 14 2 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 22 24 2 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 25 28 1 0 0 0 0 25 29 2 0 0 0 0 26 30 1 0 0 0 0 26 31 2 0 0 0 0 27 32 1 0 0 0 0 27 33 2 0 0 0 0 28 34 1 0 0 0 0 28 35 1 0 0 0 0 29 36 1 0 0 0 0 3 6 1 0 0 0 0 12 15 1 0 0 0 0 18 22 1 0 0 0 0 34 36 2 0 0 0 0 M END > <Name> Cefotetan > <MolecularFormula> C17H17N7O8S4 > <MolecularWeight> 575.62 > <ExactMass> 575.0021 > <HeavyAtoms> 36 > <Rings> 4 > <AromaticRings> 1 > <MolecularVolume> 439.92 > <RotatableBonds> 9 > <HydrogenBondDonors> 4 > <HydrogenBondAcceptors> 15 > <SLogP> 0.03 > <SMR> 130.50 > <TPSA> 219.93 > <Fsp3Carbons> 0.41 > <Sp3Carbons> 7 > <MolecularComplexity> 83 $$$$ Estradiol undecylate NPC 12051113412D 32 35 0 0 1 0 999 V2000 6.3283 -5.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5214 -5.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2664 -4.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4595 -4.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2045 -3.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3975 -3.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1426 -2.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 -2.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0807 -1.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2737 -1.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0188 -0.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5708 0.1203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2118 -0.3213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0431 0.4633 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4418 1.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0431 1.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8278 1.5433 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5422 1.9558 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5422 2.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2567 3.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9712 2.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6856 3.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4001 2.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1146 3.1933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4001 1.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6856 1.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9712 1.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2567 1.5433 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2567 0.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5422 0.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8278 0.7183 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8865 -0.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 14 13 1 6 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 16 1 6 0 0 0 17 18 1 0 0 0 0 18 19 1 1 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 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 21 27 2 0 0 0 0 27 28 1 0 0 0 0 18 28 1 0 0 0 0 28 29 1 6 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 14 31 1 0 0 0 0 17 31 1 0 0 0 0 31 32 1 6 0 0 0 M END > <Name> Estradiol undecylate > <MolecularFormula> C29H44O3 > <MolecularWeight> 440.66 > <ExactMass> 440.3290 > <HeavyAtoms> 32 > <Rings> 4 > <AromaticRings> 1 > <MolecularVolume> 465.73 > <RotatableBonds> 11 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 3 > <SLogP> 7.98 > <SMR> 130.34 > <TPSA> 46.53 > <Fsp3Carbons> 0.76 > <Sp3Carbons> 22 > <MolecularComplexity> 43 $$$$ Thiamphenicol NPC 12051113412D 21 21 0 0 0 0 999 V2000 -0.5765 0.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1372 0.7618 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5731 -0.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2904 0.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8511 0.3501 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1338 1.5890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2904 -0.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0042 0.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5650 0.7654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8511 -0.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0042 -0.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 0.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5650 -0.8786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7180 -0.8924 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9858 0.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 -0.4701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4319 -0.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1346 -1.4757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3014 -1.4757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6995 0.3604 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9858 1.5958 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 6 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 8 11 2 0 0 0 0 M END > <Name> Thiamphenicol > <MolecularFormula> C12H15Cl2NO5S > <MolecularWeight> 356.22 > <ExactMass> 355.0048 > <HeavyAtoms> 21 > <Rings> 1 > <AromaticRings> 1 > <MolecularVolume> 286.22 > <RotatableBonds> 6 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 6 > <SLogP> 2.34 > <SMR> 80.58 > <TPSA> 103.70 > <Fsp3Carbons> 0.42 > <Sp3Carbons> 5 > <MolecularComplexity> 65 $$$$ Moveltipril NPC 12051113412D 27 28 0 0 1 0 999 V2000 0.8299 1.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0229 1.5096 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2320 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3200 0.1119 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0651 -0.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7419 -0.8442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6171 -1.2858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4241 -1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3622 -2.0704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9142 -2.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7212 -2.5120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6593 -3.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1477 -3.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4026 -4.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1494 -5.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9564 -4.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2113 -4.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5291 2.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3361 1.9512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2742 2.9073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5105 3.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5105 3.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2742 4.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7591 3.5748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5841 3.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9966 2.8603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9966 4.2892 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 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 1 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 12 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 20 24 1 0 0 0 0 24 25 1 6 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 M END > <Name> Moveltipril > <MolecularFormula> C19H30N2O5S > <MolecularWeight> 398.52 > <ExactMass> 398.1875 > <HeavyAtoms> 27 > <Rings> 2 > <AromaticRings> 0 > <MolecularVolume> 386.44 > <RotatableBonds> 8 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 7 > <SLogP> 3.19 > <SMR> 105.18 > <TPSA> 103.78 > <Fsp3Carbons> 0.79 > <Sp3Carbons> 15 > <MolecularComplexity> 53 $$$$ Nicardipine NPC 12051113412D 35 37 0 0 0 0 999 V2000 1.0819 -3.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0819 -2.7225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7964 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5109 -2.7225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7964 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5109 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2253 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5109 -0.2475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7964 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7964 0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0819 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0819 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3674 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3470 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0615 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0615 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3470 -2.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3674 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3470 -3.5475 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3674 -3.9600 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.0615 -3.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3674 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3470 -0.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3674 0.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3470 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3470 2.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0615 2.6400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7760 2.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0615 3.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7760 3.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7760 4.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4904 5.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2049 4.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2049 3.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4904 3.4650 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 5 6 2 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 9 11 2 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 11 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 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 33 34 2 0 0 0 0 34 35 1 0 0 0 0 30 35 2 0 0 0 0 M CHG 2 19 1 20 -1 M END > <Name> Nicardipine > <MolecularFormula> C26H29N3O6 > <MolecularWeight> 479.52 > <ExactMass> 479.2056 > <HeavyAtoms> 35 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 456.18 > <RotatableBonds> 11 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 9 > <SLogP> 4.25 > <SMR> 131.10 > <TPSA> 111.01 > <Fsp3Carbons> 0.31 > <Sp3Carbons> 8 > <MolecularComplexity> 70 $$$$ Cinnarizine NPC 12051113412D 28 31 0 0 0 0 999 V2000 -0.5103 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 -2.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 -3.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 -4.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6331 -4.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3475 -4.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3475 -3.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6331 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 -0.9134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9393 3.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6537 2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6537 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9393 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6331 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6331 2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 3.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 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 1 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 10 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 16 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 M END > <Name> Cinnarizine > <MolecularFormula> C26H28N2 > <MolecularWeight> 368.51 > <ExactMass> 368.2252 > <HeavyAtoms> 28 > <Rings> 4 > <AromaticRings> 3 > <MolecularVolume> 371.82 > <RotatableBonds> 6 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 2 > <SLogP> 6.53 > <SMR> 120.67 > <TPSA> 6.48 > <Fsp3Carbons> 0.23 > <Sp3Carbons> 6 > <MolecularComplexity> 34 $$$$ Ambroxol NPC 12051113412D 18 19 0 0 0 0 999 V2000 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 6 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > <Name> Ambroxol > <MolecularFormula> C13H18Br2N2O > <MolecularWeight> 378.10 > <ExactMass> 375.9786 > <HeavyAtoms> 18 > <Rings> 2 > <AromaticRings> 1 > <MolecularVolume> 259.27 > <RotatableBonds> 3 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 3 > <SLogP> 3.76 > <SMR> 82.38 > <TPSA> 58.28 > <Fsp3Carbons> 0.54 > <Sp3Carbons> 7 > <MolecularComplexity> 51 $$$$ Medroxyprogesterone acetate NPC 12051113412D 31 34 0 0 0 0 999 V2000 5.7739 -6.1447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4805 -5.7584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0776 -5.7445 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7739 -6.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5085 -4.9195 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2778 -6.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3502 -6.1447 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0776 -4.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0637 -7.3840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2986 -4.6861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7843 -4.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5107 -4.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7825 -5.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3363 -6.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6435 -5.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3413 -5.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0737 -8.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4784 -3.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2316 -4.6582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6435 -7.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9229 -6.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0607 -3.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2687 -3.5342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8985 -6.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2684 -7.3353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7843 -5.3406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5113 -6.4297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0185 -6.5033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0310 -5.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8345 -4.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0225 -5.8739 0.0000 O 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 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 1 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 1 0 0 0 9 17 1 6 0 0 0 10 18 1 1 0 0 0 10 19 1 6 0 0 0 14 20 2 0 0 0 0 15 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 20 24 1 0 0 0 0 24 25 2 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 21 24 1 0 0 0 0 1 26 1 1 0 0 0 2 27 1 6 0 0 0 3 28 1 6 0 0 0 19 29 1 0 0 0 0 1 2 1 0 0 0 0 29 30 1 0 0 0 0 1 3 1 0 0 0 0 29 31 2 0 0 0 0 M END > <Name> Medroxyprogesterone acetate > <MolecularFormula> C24H34O4 > <MolecularWeight> 386.52 > <ExactMass> 386.2457 > <HeavyAtoms> 28 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 398.92 > <RotatableBonds> 3 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 4 > <SLogP> 4.94 > <SMR> 106.95 > <TPSA> 60.44 > <Fsp3Carbons> 0.79 > <Sp3Carbons> 19 > <MolecularComplexity> 38 $$$$ Fluocinonide NPC 12051113412D 37 41 0 0 0 0 999 V2000 3.0380 -3.7694 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2976 -4.1787 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7813 -4.1787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9631 -3.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0380 -3.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2976 -5.0003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5815 -3.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2976 -3.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7813 -5.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5290 -3.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8127 -3.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5815 -5.4097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8320 -4.1787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1177 -2.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4886 -3.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8320 -5.0003 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5815 -6.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 -3.7874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0886 -5.4097 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8471 -5.7768 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8320 -6.7007 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0886 -6.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6276 -5.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -4.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8230 -7.4260 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6276 -6.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3770 -5.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3770 -6.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9368 -6.6074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2976 -5.7588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6616 -2.6840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4144 -2.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4073 -1.9637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7804 -1.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7733 -0.8898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1603 -1.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5747 -4.6875 0.0000 H 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 3 10 1 6 0 0 0 4 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 1 0 0 0 16 19 1 0 0 0 0 16 20 1 6 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 1 0 0 0 21 25 1 6 0 0 0 22 26 2 0 0 0 0 23 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 6 9 1 0 0 0 0 10 11 1 0 0 0 0 13 16 1 0 0 0 0 21 22 1 0 0 0 0 27 28 1 0 0 0 0 6 30 1 6 0 0 0 5 31 2 0 0 0 0 1 2 1 0 0 0 0 5 32 1 0 0 0 0 1 3 1 0 0 0 0 32 33 1 0 0 0 0 1 4 1 6 0 0 0 33 34 1 0 0 0 0 1 5 1 1 0 0 0 34 35 2 0 0 0 0 2 6 1 0 0 0 0 34 36 1 0 0 0 0 2 7 1 0 0 0 0 12 37 1 1 0 0 0 M END > <Name> Fluocinonide > <MolecularFormula> C26H32F2O7 > <MolecularWeight> 494.52 > <ExactMass> 494.2116 > <HeavyAtoms> 35 > <Rings> 5 > <AromaticRings> 0 > <MolecularVolume> 457.03 > <RotatableBonds> 4 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 7 > <SLogP> 4.94 > <SMR> 121.99 > <TPSA> 103.27 > <Fsp3Carbons> 0.73 > <Sp3Carbons> 19 > <MolecularComplexity> 53 $$$$ Capecitabine NPC 12051113412D 25 26 0 0 1 0 999 V2000 0.6297 -5.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0776 -5.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3326 -4.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2194 -3.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0355 -3.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5165 -2.4251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2616 -1.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5454 -1.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8136 -1.0274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5587 -0.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2483 -0.0712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5032 0.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3102 0.8849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0488 1.3265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8558 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1107 0.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9177 0.1988 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2061 2.1111 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9907 2.3661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9907 3.1911 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6582 3.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2061 3.4460 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0488 4.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 2.7786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1038 2.7786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 16 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 1 1 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 18 24 1 0 0 0 0 24 25 1 6 0 0 0 M END > <Name> Capecitabine > <MolecularFormula> C15H22FN3O6 > <MolecularWeight> 359.35 > <ExactMass> 359.1493 > <HeavyAtoms> 25 > <Rings> 2 > <AromaticRings> 1 > <MolecularVolume> 313.69 > <RotatableBonds> 8 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 9 > <SLogP> 2.80 > <SMR> 86.68 > <TPSA> 124.98 > <Fsp3Carbons> 0.67 > <Sp3Carbons> 10 > <MolecularComplexity> 82 $$$$ Alfaprostol NPC 12051113412D 30 31 0 0 0 0 999 V2000 0.3826 -2.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1277 -3.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6793 -3.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6797 -4.2950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9342 -4.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8131 1.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2256 2.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0506 2.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4631 1.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0506 1.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2256 1.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9940 0.6677 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9940 1.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2094 1.7476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7244 1.0802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2094 0.4127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8994 1.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0744 1.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7506 1.0802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6614 0.1827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9544 2.5322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9544 -0.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5064 -0.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2515 -1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4445 -1.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5756 1.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9881 1.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7506 0.2552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7506 1.9052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1896 -2.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16 12 1 0 0 0 0 13 14 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 17 18 3 0 0 0 0 17 15 1 1 0 0 0 7 8 1 0 0 0 0 19 18 1 0 0 0 0 8 9 1 0 0 0 0 12 20 1 6 0 0 0 9 10 1 0 0 0 0 14 21 1 6 0 0 0 10 11 1 0 0 0 0 16 22 1 6 0 0 0 12 13 1 0 0 0 0 22 23 1 0 0 0 0 2 3 1 0 0 0 0 23 24 2 0 0 0 0 1 2 1 0 0 0 0 24 25 1 0 0 0 0 2 4 2 0 0 0 0 19 26 1 0 0 0 0 26 27 1 0 0 0 0 27 6 1 0 0 0 0 3 5 1 0 0 0 0 19 28 1 1 0 0 0 14 15 1 0 0 0 0 19 29 1 0 0 0 0 15 16 1 0 0 0 0 25 30 1 0 0 0 0 30 1 1 0 0 0 0 M END > <Name> Alfaprostol > <MolecularFormula> C24H38O5 > <MolecularWeight> 406.56 > <ExactMass> 406.2719 > <HeavyAtoms> 29 > <Rings> 2 > <AromaticRings> 0 > <MolecularVolume> 432.43 > <RotatableBonds> 10 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 5 > <SLogP> 4.22 > <SMR> 114.36 > <TPSA> 86.99 > <Fsp3Carbons> 0.79 > <Sp3Carbons> 19 > <MolecularComplexity> 43 $$$$ Carboprost NPC 12051113412D 26 26 0 0 0 0 999 V2000 -2.1848 0.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1848 -0.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9285 0.7707 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4753 0.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9138 -0.5382 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4606 -0.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4472 0.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1585 1.3578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7462 0.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1071 -1.2232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7462 -0.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1713 0.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0294 -0.7780 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8734 0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6801 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6801 -1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6190 -1.2037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5585 0.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3823 -0.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2557 0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0795 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8894 0.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7646 -0.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4741 0.9517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8894 0.0661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4276 -0.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 6 0 0 0 4 9 1 0 0 0 0 5 10 1 6 0 0 0 6 11 2 0 0 0 0 9 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 6 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 5 7 1 0 0 0 0 M END > <Name> Carboprost > <MolecularFormula> C21H36O5 > <MolecularWeight> 368.51 > <ExactMass> 368.2563 > <HeavyAtoms> 26 > <Rings> 1 > <AromaticRings> 0 > <MolecularVolume> 395.53 > <RotatableBonds> 12 > <HydrogenBondDonors> 4 > <HydrogenBondAcceptors> 5 > <SLogP> 4.29 > <SMR> 104.30 > <TPSA> 97.99 > <Fsp3Carbons> 0.76 > <Sp3Carbons> 16 > <MolecularComplexity> 40 $$$$ Silodosin NPC 12051113412D 35 37 0 0 1 0 999 V2000 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 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 -1.4289 -2.4750 0.0000 C 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 -2.3149 -3.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1354 -3.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4710 -3.0270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2780 -2.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8300 -3.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6370 -3.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1890 -3.9102 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 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 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 N 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 0.7145 -1.2375 0.0000 N 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 2.8579 -1.6500 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 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 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 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.0625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1283 -3.1895 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3033 -1.7605 0.0000 F 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 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 0 0 0 0 9 14 1 0 0 0 0 6 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 4 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 2 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 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 24 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 32 34 1 0 0 0 0 32 35 1 0 0 0 0 M END > <Name> Silodosin > <MolecularFormula> C25H32F3N3O4 > <MolecularWeight> 495.53 > <ExactMass> 495.2345 > <HeavyAtoms> 35 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 450.07 > <RotatableBonds> 14 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 7 > <SLogP> 5.35 > <SMR> 131.20 > <TPSA> 97.05 > <Fsp3Carbons> 0.48 > <Sp3Carbons> 12 > <MolecularComplexity> 76 $$$$ Ethylmorphine NPC 12051113412D 23 27 0 0 1 0 999 V2000 -2.1620 2.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8727 2.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1179 1.8829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7260 1.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3878 -0.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6406 -0.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5065 -1.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2658 -1.6450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8901 -1.1094 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6837 -1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2805 -0.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0753 0.0532 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6554 0.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2652 0.2770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8275 1.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 0.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 0.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7146 -0.3147 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1672 -0.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7659 -0.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5422 -1.6912 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.3563 -1.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 1 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 1 6 0 0 0 16 17 1 0 0 0 0 4 17 2 0 0 0 0 17 18 1 0 0 0 0 7 18 2 0 0 0 0 19 18 1 6 0 0 0 10 19 1 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 9 22 1 6 0 0 0 22 23 1 0 0 0 0 M END > <Name> Ethylmorphine > <MolecularFormula> C19H23NO3 > <MolecularWeight> 313.39 > <ExactMass> 313.1678 > <HeavyAtoms> 23 > <Rings> 5 > <AromaticRings> 1 > <MolecularVolume> 291.37 > <RotatableBonds> 2 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 4 > <SLogP> 3.32 > <SMR> 89.60 > <TPSA> 44.00 > <Fsp3Carbons> 0.58 > <Sp3Carbons> 11 > <MolecularComplexity> 62 $$$$ Cefminox NPC 12051113412D 33 35 0 0 1 0 999 V2000 -1.4289 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.2539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4125 -1.5395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.1105 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8875 -0.1105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 -1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -2.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.6664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5395 -2.6664 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -4.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -4.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -4.8099 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 -5.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0100 -5.6106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1815 -6.4175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 -6.8300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8539 -6.2780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0469 -6.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -3.3809 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.4125 -2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2094 -3.1819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -4.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 -4.8099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 4 1 1 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 1 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 21 25 1 0 0 0 0 25 26 1 0 0 0 0 18 27 2 0 0 0 0 27 28 1 0 0 0 0 15 28 1 1 0 0 0 28 29 1 0 0 0 0 3 29 1 0 0 0 0 29 30 2 0 0 0 0 27 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 M END > <Name> Cefminox > <MolecularFormula> C16H21N7O7S3 > <MolecularWeight> 519.58 > <ExactMass> 519.0665 > <HeavyAtoms> 33 > <Rings> 3 > <AromaticRings> 1 > <MolecularVolume> 412.96 > <RotatableBonds> 11 > <HydrogenBondDonors> 4 > <HydrogenBondAcceptors> 14 > <SLogP> 0.16 > <SMR> 121.59 > <TPSA> 202.86 > <Fsp3Carbons> 0.56 > <Sp3Carbons> 9 > <MolecularComplexity> 84 $$$$ Zabicipril NPC 12051113412D 33 35 0 0 0 0 999 V2000 -2.6044 -1.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6044 -2.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8923 -2.8795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1802 -2.4710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1802 -1.6460 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8923 -1.2293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3127 -2.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4876 -1.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 -1.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 -0.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 -1.6419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1542 -2.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8668 -2.4669 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5793 -2.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1500 -3.7086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8626 -1.6419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5751 -1.2251 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2877 -1.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0003 -1.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7128 -1.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7090 -2.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4208 -2.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1354 -2.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1337 -1.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4214 -1.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5709 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8543 0.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2835 0.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9961 -0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7086 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8923 -3.7045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8923 -0.4043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4502 -1.8835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 7 1 0 0 0 0 12 15 2 0 0 0 0 1 2 1 0 0 0 0 13 16 1 0 0 0 0 6 8 1 0 0 0 0 16 17 1 0 0 0 0 7 8 1 0 0 0 0 17 18 1 0 0 0 0 1 6 1 0 0 0 0 18 19 1 0 0 0 0 5 9 1 1 0 0 0 19 20 1 0 0 0 0 2 3 1 0 0 0 0 20 21 2 0 0 0 0 9 10 2 0 0 0 0 21 22 1 0 0 0 0 3 4 1 0 0 0 0 22 23 2 0 0 0 0 9 11 1 0 0 0 0 23 24 1 0 0 0 0 4 5 1 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 4 12 1 0 0 0 0 17 26 1 1 0 0 0 5 6 1 0 0 0 0 26 27 2 0 0 0 0 12 13 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 13 14 1 1 0 0 0 29 30 1 0 0 0 0 3 31 1 1 0 0 0 6 32 1 6 0 0 0 13 33 1 6 0 0 0 M END > <Name> Zabicipril > <MolecularFormula> C23H32N2O5 > <MolecularWeight> 416.51 > <ExactMass> 416.2311 > <HeavyAtoms> 30 > <Rings> 4 > <AromaticRings> 1 > <MolecularVolume> 404.79 > <RotatableBonds> 10 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 7 > <SLogP> 3.81 > <SMR> 114.34 > <TPSA> 95.94 > <Fsp3Carbons> 0.61 > <Sp3Carbons> 14 > <MolecularComplexity> 58 $$$$ Riboflavin phosphate NPC 12051113412D 31 33 0 0 1 0 999 V2000 -5.0013 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8250 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 -1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 -0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 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 -3.5724 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 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 1 6 0 0 0 13 15 1 0 0 0 0 15 16 1 1 0 0 0 15 17 1 0 0 0 0 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 9 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 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 23 30 1 0 0 0 0 30 31 2 0 0 0 0 4 31 1 0 0 0 0 M END > <Name> Riboflavin phosphate > <MolecularFormula> C17H21N4O9P > <MolecularWeight> 456.34 > <ExactMass> 456.1046 > <HeavyAtoms> 31 > <Rings> 3 > <AromaticRings> 3 > <MolecularVolume> 357.34 > <RotatableBonds> 7 > <HydrogenBondDonors> 6 > <HydrogenBondAcceptors> 13 > <SLogP> 1.57 > <SMR> 109.31 > <TPSA> 208.09 > <Fsp3Carbons> 0.41 > <Sp3Carbons> 7 > <MolecularComplexity> 80 $$$$ Nizatidine NPC 12051113412D 21 21 0 0 0 0 999 V2000 1.7344 -4.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4489 -4.1894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4489 -3.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1634 -2.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8779 -3.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5923 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3068 -3.3644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0213 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7357 -3.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4894 -3.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0414 -3.6419 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6289 -4.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9645 -5.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7850 -5.1963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1205 -5.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2699 -4.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8220 -4.1848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7344 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0200 -3.3644 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3055 -2.9519 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0200 -4.1894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 12 17 2 0 0 0 0 9 17 1 0 0 0 0 3 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M CHG 2 19 1 20 -1 M END > <Name> Nizatidine > <MolecularFormula> C12H21N5O2S2 > <MolecularWeight> 331.46 > <ExactMass> 331.1137 > <HeavyAtoms> 21 > <Rings> 1 > <AromaticRings> 1 > <MolecularVolume> 291.94 > <RotatableBonds> 10 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 7 > <SLogP> 1.89 > <SMR> 88.79 > <TPSA> 83.33 > <Fsp3Carbons> 0.58 > <Sp3Carbons> 7 > <MolecularComplexity> 69 $$$$ Furostilbestrol NPC 12051113412D 34 37 0 0 0 0 999 V2000 7.5876 -4.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0698 -5.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8221 -4.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8353 -5.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0012 -4.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6561 -5.5653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3043 -4.9729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3531 -4.9788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8906 -5.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7668 -4.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5859 -5.0992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0715 -4.8524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2057 -6.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4517 -3.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1606 -3.5512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4967 -6.4005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8778 -5.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -4.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6967 -4.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9607 -5.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4282 -5.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2845 -4.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2292 -4.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3729 -5.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5323 -5.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1251 -4.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6073 -5.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1937 -5.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0500 -4.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4637 -4.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7312 -6.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9262 -3.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2134 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7470 -3.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 26 1 0 0 0 0 8 25 1 0 0 0 0 9 2 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 13 6 2 0 0 0 0 14 5 2 0 0 0 0 15 3 2 0 0 0 0 16 4 2 0 0 0 0 17 12 1 0 0 0 0 18 11 1 0 0 0 0 19 14 1 0 0 0 0 20 13 1 0 0 0 0 21 10 1 0 0 0 0 22 10 2 0 0 0 0 23 9 2 0 0 0 0 24 9 1 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 27 21 2 0 0 0 0 28 24 2 0 0 0 0 29 23 1 0 0 0 0 30 22 1 0 0 0 0 31 2 1 0 0 0 0 32 1 1 0 0 0 0 33 31 1 0 0 0 0 34 32 1 0 0 0 0 30 26 2 0 0 0 0 25 29 2 0 0 0 0 18 19 2 0 0 0 0 17 20 2 0 0 0 0 10 1 1 0 0 0 0 M END > <Name> Furostilbestrol > <MolecularFormula> C28H24O6 > <MolecularWeight> 456.49 > <ExactMass> 456.1573 > <HeavyAtoms> 34 > <Rings> 4 > <AromaticRings> 4 > <MolecularVolume> 418.34 > <RotatableBonds> 10 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 6 > <SLogP> 7.04 > <SMR> 127.61 > <TPSA> 78.88 > <Fsp3Carbons> 0.14 > <Sp3Carbons> 4 > <MolecularComplexity> 40 $$$$ Cetotiamine NPC 12051113412D 29 29 0 0 0 0 999 V2000 1.9463 -5.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9463 -4.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2318 -3.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2318 -2.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9463 -2.5746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5174 -2.5746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5174 -1.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1971 -1.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1971 -0.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5174 -0.0996 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2318 -0.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2318 -1.3371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9463 -0.0996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6608 -0.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3753 -0.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9116 -0.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6260 -0.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9116 0.7254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6260 1.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6260 1.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9116 2.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9116 3.2004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6260 3.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6260 4.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3405 3.2004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3405 2.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0550 1.9629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1971 1.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1971 1.9629 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 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 9 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 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 2 0 0 0 0 25 26 1 0 0 0 0 20 26 2 0 0 0 0 26 27 1 0 0 0 0 18 28 1 0 0 0 0 28 29 2 0 0 0 0 M END > <Name> Cetotiamine > <MolecularFormula> C18H26N4O6S > <MolecularWeight> 426.49 > <ExactMass> 426.1573 > <HeavyAtoms> 29 > <Rings> 1 > <AromaticRings> 1 > <MolecularVolume> 393.47 > <RotatableBonds> 13 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 10 > <SLogP> 3.86 > <SMR> 109.16 > <TPSA> 133.94 > <Fsp3Carbons> 0.50 > <Sp3Carbons> 9 > <MolecularComplexity> 66 $$$$ Robenidine NPC 12051113412D 22 23 0 0 0 0 999 V2000 -2.8361 -0.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5772 -0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8030 0.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1774 -0.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2691 -0.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5110 0.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3634 -0.2880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2360 0.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7047 -0.7212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9075 0.9761 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0199 -0.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7477 -0.7080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0199 0.3675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4363 -0.2880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1343 -0.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7997 -0.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8163 0.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5110 -0.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5309 0.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2458 -0.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2161 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8976 0.9331 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 6 8 1 0 0 0 0 20 21 2 0 0 0 0 M END > <Name> Robenidine > <MolecularFormula> C15H13Cl2N5 > <MolecularWeight> 334.20 > <ExactMass> 333.0548 > <HeavyAtoms> 22 > <Rings> 2 > <AromaticRings> 2 > <MolecularVolume> 283.20 > <RotatableBonds> 6 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 5 > <SLogP> 3.48 > <SMR> 92.09 > <TPSA> 72.63 > <Fsp3Carbons> 0.00 > <Sp3Carbons> 0 > <MolecularComplexity> 35 $$$$ Indometacin farnesil NPC 12051113412D 40 42 0 0 0 0 999 V2000 -6.2785 4.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4716 3.8949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2166 3.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4097 2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1547 2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7067 1.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5137 1.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7687 2.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2942 0.8266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6298 0.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1449 -0.5945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4503 -0.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7858 -0.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6063 -0.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0912 -0.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9117 -0.2720 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.7557 0.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9352 0.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4873 0.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8742 0.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4010 1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6866 2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9721 1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9721 0.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2576 2.2311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5432 1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1713 2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8858 1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8858 0.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6003 2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3147 1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7437 1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7437 0.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4581 2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1726 1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8871 2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6016 1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3160 2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6016 0.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 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 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 5 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 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 28 29 1 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 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 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 38 39 1 0 0 0 0 38 40 1 0 0 0 0 M END > <Name> Indometacin farnesil > <MolecularFormula> C34H40ClNO4 > <MolecularWeight> 562.14 > <ExactMass> 561.2646 > <HeavyAtoms> 40 > <Rings> 3 > <AromaticRings> 3 > <MolecularVolume> 556.67 > <RotatableBonds> 13 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 5 > <SLogP> 9.09 > <SMR> 164.97 > <TPSA> 57.53 > <Fsp3Carbons> 0.35 > <Sp3Carbons> 12 > <MolecularComplexity> 65 $$$$ Hydrocortisone aceponate NPC 12051113412D 36 39 0 0 1 0 999 V2000 3.5687 1.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7471 1.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2717 0.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6179 0.1065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4501 0.9300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9747 0.2558 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4596 -0.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9747 -1.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1900 -0.8242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5244 -1.2367 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5244 -2.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2389 -2.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9534 -2.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6678 -2.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3823 -2.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0968 -2.4742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3823 -1.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6678 -0.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9534 -1.2367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9534 -0.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2389 -0.8242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2389 0.0008 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9534 0.4133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5244 0.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1900 0.0008 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1313 0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9863 1.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2778 1.5033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7066 1.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7183 2.3079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4385 2.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1471 2.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4502 3.5352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2389 -1.6492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5244 -0.4117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1900 -1.6492 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 3 5 1 0 0 0 0 6 5 1 6 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 10 9 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 19 18 1 0 0 0 0 19 13 1 0 0 0 0 19 20 1 1 0 0 0 21 19 1 0 0 0 0 21 10 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 1 0 0 0 22 24 1 0 0 0 0 25 24 1 0 0 0 0 25 6 1 0 0 0 0 9 25 1 0 0 0 0 25 26 1 1 0 0 0 6 27 1 1 0 0 0 27 28 2 0 0 0 0 27 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 2 0 0 0 0 21 34 1 6 0 0 0 10 35 1 1 0 0 0 9 36 1 6 0 0 0 M END > <Name> Hydrocortisone aceponate > <MolecularFormula> C26H36O7 > <MolecularWeight> 460.56 > <ExactMass> 460.2461 > <HeavyAtoms> 33 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 457.25 > <RotatableBonds> 7 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 7 > <SLogP> 4.17 > <SMR> 120.37 > <TPSA> 106.97 > <Fsp3Carbons> 0.77 > <Sp3Carbons> 20 > <MolecularComplexity> 47 $$$$ Dihydro-alpha-ergocryptine NPC 12051113412D 45 51 0 0 0 0 999 V2000 2.5418 -7.4234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3205 -9.8424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0975 -8.2356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1107 -7.4191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8351 -6.9449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8218 -7.8360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3205 -9.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 -9.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 -9.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3595 -8.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8307 -6.1811 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1107 -6.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5480 -6.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9588 -2.7218 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2301 -2.7086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9720 -4.2231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8042 -3.8456 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6340 -2.0325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4154 -2.0237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0291 -1.3433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8280 -2.7130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8439 -4.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5287 -3.4836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6275 -0.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -0.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8503 -2.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2250 -2.0306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8266 -1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5550 -4.9387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8351 -5.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1150 -4.9343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2363 -0.6190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4251 -4.7982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0529 -2.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5275 -2.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3557 -2.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1099 -3.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3872 -3.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0844 -4.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8209 -8.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4016 -7.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3029 -7.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0192 -7.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0265 -8.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2574 -7.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 14 15 1 6 0 0 0 20 28 1 0 0 0 0 18 14 1 0 0 0 0 21 27 1 0 0 0 0 27 28 1 0 0 0 0 4 3 1 6 0 0 0 16 29 1 0 0 0 0 29 30 1 0 0 0 0 16 17 1 1 0 0 0 30 31 2 0 0 0 0 8 9 2 0 0 0 0 28 32 2 0 0 0 0 9 10 1 0 0 0 0 22 33 2 0 0 0 0 18 19 1 1 0 0 0 27 34 1 6 0 0 0 10 7 1 0 0 0 0 34 35 1 0 0 0 0 2 8 1 0 0 0 0 35 36 1 0 0 0 0 11 12 1 0 0 0 0 35 37 1 0 0 0 0 7 2 1 0 0 0 0 17 38 1 0 0 0 0 16 22 1 0 0 0 0 17 39 1 0 0 0 0 11 30 1 1 0 0 0 6 4 1 0 0 0 0 6 40 1 0 0 0 0 4 41 1 0 0 0 0 9 40 1 0 0 0 0 6 5 1 1 0 0 0 10 41 2 0 0 0 0 21 14 1 0 0 0 0 41 42 1 0 0 0 0 14 23 1 0 0 0 0 42 43 2 0 0 0 0 23 16 1 0 0 0 0 43 44 1 0 0 0 0 44 7 2 0 0 0 0 22 21 1 0 0 0 0 1 45 1 0 0 0 0 24 25 1 0 0 0 0 11 13 1 0 0 0 0 12 4 1 0 0 0 0 6 1 1 0 0 0 0 26 18 1 0 0 0 0 20 24 1 0 0 0 0 25 26 1 0 0 0 0 20 18 1 0 0 0 0 M END > <Name> Dihydro-alpha-ergocryptine > <MolecularFormula> C32H43N5O5 > <MolecularWeight> 577.71 > <ExactMass> 577.3264 > <HeavyAtoms> 42 > <Rings> 7 > <AromaticRings> 1 > <MolecularVolume> 545.21 > <RotatableBonds> 5 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 10 > <SLogP> 4.65 > <SMR> 160.04 > <TPSA> 116.52 > <Fsp3Carbons> 0.66 > <Sp3Carbons> 21 > <MolecularComplexity> 77 $$$$ Octotiamine NPC 12051113412D 35 35 0 0 0 0 999 V2000 3.7561 -6.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0416 -5.9989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0416 -5.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7561 -4.7614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3271 -4.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3271 -3.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6127 -3.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6127 -2.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8982 -2.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8982 -1.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1837 -1.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1837 -0.2239 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5307 0.1886 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5307 1.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1837 1.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1837 2.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8982 2.6636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2452 1.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9597 1.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2452 2.2511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9597 2.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9597 3.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2452 3.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2452 4.7261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9597 5.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9597 5.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6742 4.7261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6742 3.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3886 3.4886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5307 2.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5307 3.4886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1837 -2.6989 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1837 -3.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8982 -3.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5307 -3.9364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 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 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 14 18 2 0 0 0 0 18 19 1 4 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 22 28 2 0 0 0 0 28 29 1 0 0 0 0 20 30 1 0 0 0 0 30 31 2 0 0 0 0 9 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 M END > <Name> Octotiamine > <MolecularFormula> C23H36N4O5S3 > <MolecularWeight> 544.75 > <ExactMass> 544.1848 > <HeavyAtoms> 35 > <Rings> 1 > <AromaticRings> 1 > <MolecularVolume> 508.20 > <RotatableBonds> 18 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 9 > <SLogP> 4.95 > <SMR> 145.89 > <TPSA> 135.71 > <Fsp3Carbons> 0.61 > <Sp3Carbons> 14 > <MolecularComplexity> 71 $$$$ Cilastatin NPC 12051113412D 26 26 0 0 0 0 999 V2000 -0.4066 -2.1641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0059 -2.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8191 -2.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4066 -1.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7812 -2.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1492 -3.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1211 -0.9266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3079 -0.9266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1211 -0.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4066 0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8355 0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3079 -0.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8355 1.1359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 -0.1016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0224 0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7368 -0.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4513 0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1658 -0.1016 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8802 0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5947 -0.1016 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3092 0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5947 -0.9266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3092 1.1359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0237 -0.1016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3903 -1.9506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3092 -0.5141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 1 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 2 3 1 0 0 0 0 1 25 1 1 0 0 0 20 26 1 6 0 0 0 M END > <Name> Cilastatin > <MolecularFormula> C16H26N2O5S > <MolecularWeight> 358.45 > <ExactMass> 358.1562 > <HeavyAtoms> 24 > <Rings> 1 > <AromaticRings> 0 > <MolecularVolume> 346.90 > <RotatableBonds> 11 > <HydrogenBondDonors> 4 > <HydrogenBondAcceptors> 7 > <SLogP> 2.29 > <SMR> 94.03 > <TPSA> 129.72 > <Fsp3Carbons> 0.69 > <Sp3Carbons> 11 > <MolecularComplexity> 52 $$$$ Calcifediol NPC 12051113412D 29 31 0 0 0 0 999 V2000 0.3013 0.5142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3013 -0.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0860 0.7691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4131 0.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2426 1.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4131 -0.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0860 -0.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5709 0.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3409 1.5538 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1276 0.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4131 -1.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1276 -0.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7889 2.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1479 1.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1276 -1.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 2.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1276 -2.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4918 3.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4131 -3.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8421 -3.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7467 4.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4131 -4.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3013 -2.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8421 -4.0233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0379 4.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5313 4.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0016 5.1338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1276 -4.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5565 -4.4358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 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 1 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 1 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 24 29 1 1 0 0 0 7 8 1 0 0 0 0 10 12 1 0 0 0 0 24 28 1 0 0 0 0 M END > <Name> Calcifediol > <MolecularFormula> C27H44O2 > <MolecularWeight> 400.64 > <ExactMass> 400.3341 > <HeavyAtoms> 29 > <Rings> 3 > <AromaticRings> 0 > <MolecularVolume> 448.24 > <RotatableBonds> 6 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 2 > <SLogP> 7.31 > <SMR> 123.67 > <TPSA> 40.46 > <Fsp3Carbons> 0.78 > <Sp3Carbons> 21 > <MolecularComplexity> 40 $$$$ Clostebol NPC 12051113412D 25 28 0 0 0 0 999 V2000 -1.1042 -2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 -3.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3921 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3921 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3199 -2.4208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3164 -3.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0251 -3.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7419 -3.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0321 -2.0091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7455 -2.4317 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7625 -0.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 -1.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4758 -1.1991 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4623 -2.0293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8957 -2.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9092 -1.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1971 -0.7910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8208 -3.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4000 -4.4792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 -2.8333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -2.8542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3125 -1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 -1.6042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4708 -0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 0.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10 14 1 0 0 0 0 13 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 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 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 13 1 0 0 0 0 14 15 1 0 0 0 0 7 8 1 0 0 0 0 2 18 2 0 0 0 0 8 10 1 0 0 0 0 3 19 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 6 0 0 0 3 6 2 0 0 0 0 14 21 1 6 0 0 0 5 4 1 0 0 0 0 5 22 1 1 0 0 0 5 6 1 0 0 0 0 10 23 1 1 0 0 0 13 24 1 1 0 0 0 9 12 1 0 0 0 0 17 25 1 1 0 0 0 M END > <Name> Clostebol > <MolecularFormula> C19H27ClO2 > <MolecularWeight> 322.87 > <ExactMass> 322.1700 > <HeavyAtoms> 22 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 315.33 > <RotatableBonds> 0 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 2 > <SLogP> 4.73 > <SMR> 88.02 > <TPSA> 37.30 > <Fsp3Carbons> 0.84 > <Sp3Carbons> 16 > <MolecularComplexity> 45 $$$$ Cynarine NPC 12051113412D 37 39 0 0 1 0 999 V2000 0.3272 -5.2659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0416 -4.8534 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0416 -4.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7561 -3.6159 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4706 -4.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4706 -4.8534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1850 -5.2659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1850 -6.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4706 -6.5034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8995 -6.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6140 -6.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3285 -6.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0429 -6.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7574 -6.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4719 -6.0909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7574 -7.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4719 -7.7409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0429 -7.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3285 -7.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7561 -5.2659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7561 -6.0909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3688 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5443 -2.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1071 -3.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1570 -2.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6675 -2.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0548 -1.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8793 -1.3443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2666 -0.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8295 0.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2168 0.8122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0050 0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5678 0.7547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6177 -0.6734 0.0000 C 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 2.9679 -2.8587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7062 -2.1879 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 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 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 8 1 4 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 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 12 19 1 0 0 0 0 6 20 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 1 0 0 0 4 22 1 1 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 25 23 1 4 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 27 34 1 0 0 0 0 4 35 1 6 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 M END > <Name> Cynarine > <MolecularFormula> C25H24O12 > <MolecularWeight> 516.45 > <ExactMass> 516.1268 > <HeavyAtoms> 37 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 458.62 > <RotatableBonds> 9 > <HydrogenBondDonors> 7 > <HydrogenBondAcceptors> 12 > <SLogP> 2.18 > <SMR> 127.25 > <TPSA> 211.28 > <Fsp3Carbons> 0.24 > <Sp3Carbons> 6 > <MolecularComplexity> 36 $$$$ Dantrolene NPC 12051113412D 23 25 0 0 0 0 999 V2000 0.7886 -0.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5746 -0.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1213 0.1504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5380 -1.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7539 0.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1945 -0.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5407 -0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2954 -1.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5479 0.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9857 -0.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3161 -0.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1597 0.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9360 -0.5961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 0.6567 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.7141 -0.3218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5577 0.1082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1252 1.4665 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.3972 -0.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9673 0.4721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0434 -0.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7744 0.4853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4793 1.1315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8294 -0.5275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 2 0 0 0 0 7 8 2 0 0 0 0 10 12 2 0 0 0 0 20 21 1 0 0 0 0 M CHG 2 14 1 17 -1 M END > <Name> Dantrolene > <MolecularFormula> C14H10N4O5 > <MolecularWeight> 314.25 > <ExactMass> 314.0651 > <HeavyAtoms> 23 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 256.07 > <RotatableBonds> 4 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 9 > <SLogP> 2.03 > <SMR> 79.13 > <TPSA> 118.05 > <Fsp3Carbons> 0.07 > <Sp3Carbons> 1 > <MolecularComplexity> 68 $$$$ Prajmalium NPC 12051113412D 30 35 0 0 0 0 999 V2000 -0.6102 0.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6144 -0.2234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0409 0.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1032 1.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6058 1.6714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0946 -0.6272 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3320 -0.6272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0409 -0.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7584 1.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8120 0.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9850 1.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1858 2.2557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8078 -0.2278 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0860 -1.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3320 -1.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7541 -0.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4674 0.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7906 -1.8690 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5167 -0.6358 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1140 0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4674 -0.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 -1.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2342 -0.2278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1140 1.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2214 -1.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8916 1.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9346 -1.4780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6230 -1.0440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0860 0.1934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7906 -2.6940 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 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 3 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 6 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 9 17 1 0 0 0 0 11 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 6 0 0 0 20 24 1 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 7 8 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 14 18 1 0 0 0 0 17 21 2 0 0 0 0 19 22 1 0 0 0 0 2 28 1 1 0 0 0 6 29 1 6 0 0 0 18 30 1 6 0 0 0 M CHG 1 13 1 M END > <Name> Prajmalium > <MolecularFormula> C23H33N2O2+ > <MolecularWeight> 369.52 > <ExactMass> 369.2542 > <HeavyAtoms> 27 > <Rings> 7 > <AromaticRings> 1 > <MolecularVolume> 350.58 > <RotatableBonds> 3 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 4 > <SLogP> 4.20 > <SMR> 108.36 > <TPSA> 43.70 > <Fsp3Carbons> 0.74 > <Sp3Carbons> 17 > <MolecularComplexity> 64 $$$$ Isopropyl unoprostone NPC 12051113412D 30 30 0 0 1 0 999 V2000 -0.6162 -5.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2107 -5.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0126 -6.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2199 -6.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3745 -6.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1672 -6.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7617 -5.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5543 -6.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7524 -6.8183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1488 -5.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9414 -5.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5359 -5.1022 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4225 -4.2851 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6948 -3.8965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1647 -3.9247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7367 -4.5192 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5539 -4.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3481 -5.2469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7084 -5.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2459 -6.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6062 -7.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4291 -7.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7894 -8.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6123 -8.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9726 -9.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5101 -9.6998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7955 -9.0757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1559 -9.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9787 -9.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6933 -10.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 12 18 1 0 0 0 0 18 19 1 6 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 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 1 0 0 0 0 28 30 1 0 0 0 0 M END > <Name> Isopropyl unoprostone > <MolecularFormula> C25H44O5 > <MolecularWeight> 424.61 > <ExactMass> 424.3189 > <HeavyAtoms> 30 > <Rings> 1 > <AromaticRings> 0 > <MolecularVolume> 464.73 > <RotatableBonds> 17 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 5 > <SLogP> 5.98 > <SMR> 121.60 > <TPSA> 83.83 > <Fsp3Carbons> 0.84 > <Sp3Carbons> 21 > <MolecularComplexity> 41 $$$$ Dihydroergocornine NPC 12051113412D 44 50 0 0 0 0 999 V2000 -3.3659 0.7851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0028 0.3046 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4979 -0.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4883 0.9702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4497 -1.9497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5801 -1.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8413 -0.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5814 0.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2110 -0.3962 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7655 0.2125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5442 1.0043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7409 1.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1625 0.6228 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3869 -0.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3746 0.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1629 0.2259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5724 -0.9361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5984 1.6836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0479 1.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2841 -1.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4913 -1.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9913 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3186 -2.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1344 -2.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6333 -2.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2892 0.7333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2892 -0.0914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9929 -0.5060 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7133 -0.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3828 1.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0973 1.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 1.9592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0417 1.1448 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7354 0.7095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3988 -0.5565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 -1.0731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9243 -1.3190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8783 1.4756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4267 0.9067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1622 1.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9048 1.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4734 1.7504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6168 -1.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1968 -1.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23 24 2 0 0 0 0 25 5 1 0 0 0 0 24 25 1 0 0 0 0 25 20 2 0 0 0 0 16 2 1 0 0 0 0 26 27 1 0 0 0 0 6 7 2 0 0 0 0 9 14 1 0 0 0 0 26 33 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 34 1 0 0 0 0 30 31 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 5 6 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 30 1 0 0 0 0 31 32 1 0 0 0 0 13 15 1 1 0 0 0 29 35 2 0 0 0 0 20 7 1 0 0 0 0 3 36 2 0 0 0 0 15 16 1 0 0 0 0 28 37 1 6 0 0 0 10 1 1 6 0 0 0 26 38 1 6 0 0 0 2 3 1 0 0 0 0 2 39 1 1 0 0 0 9 17 1 1 0 0 0 39 40 1 0 0 0 0 26 4 1 0 0 0 0 39 41 1 0 0 0 0 15 18 2 0 0 0 0 33 42 1 1 0 0 0 7 8 1 0 0 0 0 37 43 1 0 0 0 0 11 19 1 0 0 0 0 37 44 1 0 0 0 0 8 10 1 0 0 0 0 9 21 1 0 0 0 0 20 21 1 0 0 0 0 9 10 1 0 0 0 0 21 22 2 0 0 0 0 4 2 1 0 0 0 0 22 23 1 0 0 0 0 3 27 1 0 0 0 0 M END > <Name> Dihydroergocornine > <MolecularFormula> C31H41N5O5 > <MolecularWeight> 563.69 > <ExactMass> 563.3108 > <HeavyAtoms> 41 > <Rings> 7 > <AromaticRings> 2 > <MolecularVolume> 517.01 > <RotatableBonds> 4 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 10 > <SLogP> 3.98 > <SMR> 154.69 > <TPSA> 120.28 > <Fsp3Carbons> 0.65 > <Sp3Carbons> 20 > <MolecularComplexity> 79 $$$$ Dehydrocholic acid NPC 12051113412D 34 37 0 0 0 0 999 V2000 4.0308 -5.5354 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7439 -5.1205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3104 -5.1205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0308 -6.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7439 -4.3106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1848 -5.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5899 -5.5354 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3104 -4.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3104 -6.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5202 -6.6981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4717 -3.8957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0308 -3.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7439 -3.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1848 -4.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5899 -6.3528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8620 -5.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5899 -4.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4717 -3.0013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0308 -3.3119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8620 -6.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1416 -5.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1848 -2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9724 -2.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1416 -6.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9351 -2.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6496 -6.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4446 -2.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9644 -2.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4345 -2.0738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 -5.9468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7400 -5.7127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0255 -4.7070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5846 -7.1685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9828 -3.5933 0.0000 H 0 0 0 0 0 0 0 0 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 5 13 1 1 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 1 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 6 0 0 0 20 24 1 0 0 0 0 22 25 1 0 0 0 0 24 26 2 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 11 14 1 0 0 0 0 21 24 1 0 0 0 0 25 27 1 0 0 0 0 1 2 1 0 0 0 0 27 28 1 0 0 0 0 1 3 1 0 0 0 0 27 29 2 0 0 0 0 1 4 1 0 0 0 0 3 30 1 6 0 0 0 2 5 1 0 0 0 0 2 31 1 6 0 0 0 2 6 1 0 0 0 0 1 32 1 1 0 0 0 3 7 1 0 0 0 0 15 33 1 1 0 0 0 11 34 1 6 0 0 0 M END > <Name> Dehydrocholic acid > <MolecularFormula> C24H34O5 > <MolecularWeight> 402.52 > <ExactMass> 402.2406 > <HeavyAtoms> 29 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 407.71 > <RotatableBonds> 4 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 5 > <SLogP> 4.07 > <SMR> 107.04 > <TPSA> 88.51 > <Fsp3Carbons> 0.83 > <Sp3Carbons> 20 > <MolecularComplexity> 37 $$$$ Valsartan NPC 12051113412D 32 34 0 0 1 0 999 V2000 4.6924 -2.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6621 -1.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -1.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9027 -0.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1735 -0.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4747 -0.6989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1432 0.5640 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 2.4141 0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7152 0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7455 -0.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0467 -0.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 -0.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2873 0.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9861 0.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3813 -0.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3510 -1.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0499 -2.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -1.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8093 -0.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1105 -0.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1407 0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8255 0.8666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5995 1.6601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7751 1.6904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4915 0.9156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8421 1.0024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5712 0.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2701 1.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6015 -0.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8118 1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0827 2.2128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5107 2.2653 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 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 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 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 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 21 25 1 0 0 0 0 26 7 1 1 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 26 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 M END > <Name> Valsartan > <MolecularFormula> C24H29N5O3 > <MolecularWeight> 435.52 > <ExactMass> 435.2270 > <HeavyAtoms> 32 > <Rings> 3 > <AromaticRings> 3 > <MolecularVolume> 408.95 > <RotatableBonds> 10 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 8 > <SLogP> 4.29 > <SMR> 121.83 > <TPSA> 112.07 > <Fsp3Carbons> 0.38 > <Sp3Carbons> 9 > <MolecularComplexity> 73 $$$$ Olopatadine NPC 12051113412D 25 27 0 0 0 0 999 V2000 0.7068 0.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0608 0.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5108 0.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7033 1.9578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0592 1.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6529 0.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5248 -0.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0802 -0.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8673 1.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5079 1.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3681 0.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3650 -1.0355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6560 1.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0818 0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3697 1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 -1.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7939 -1.0383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2631 -0.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9768 -0.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4452 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6899 1.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8389 -1.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4151 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7994 -0.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1559 0.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 5 2 1 0 0 0 0 6 2 2 0 0 0 0 7 1 2 0 0 0 0 8 14 1 0 0 0 0 9 3 2 0 0 0 0 10 9 1 0 0 0 0 11 6 1 0 0 0 0 12 8 2 0 0 0 0 13 5 2 0 0 0 0 14 11 1 0 0 0 0 15 13 1 0 0 0 0 16 20 1 0 0 0 0 17 8 1 0 0 0 0 18 7 1 0 0 0 0 19 3 1 0 0 0 0 20 18 1 0 0 0 0 21 9 1 0 0 0 0 22 16 1 0 0 0 0 23 16 1 0 0 0 0 24 19 2 0 0 0 0 25 24 1 0 0 0 0 10 4 1 0 0 0 0 21 25 2 0 0 0 0 11 15 2 0 0 0 0 M END > <Name> Olopatadine > <MolecularFormula> C21H23NO3 > <MolecularWeight> 337.41 > <ExactMass> 337.1678 > <HeavyAtoms> 25 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 329.23 > <RotatableBonds> 5 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 4 > <SLogP> 3.87 > <SMR> 99.30 > <TPSA> 51.84 > <Fsp3Carbons> 0.29 > <Sp3Carbons> 6 > <MolecularComplexity> 55 $$$$ Monensin NPC 12051113412D 52 56 0 0 0 0 999 V2000 -0.5201 0.3708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2344 -0.0009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9067 -0.2293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1706 1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9209 1.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9220 0.3892 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6754 -0.2293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5982 1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6754 1.0919 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0111 0.4034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2167 1.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2879 -0.7902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0762 0.4291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0788 2.0182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7543 0.0283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3350 1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1138 -0.8705 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9280 -1.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 0.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4277 0.4034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0818 1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4488 -1.9017 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7796 -0.1979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7118 0.4034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6562 1.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9295 -2.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5489 -2.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5011 -0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4771 0.0027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0507 1.0477 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9088 1.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9796 -2.2851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1872 -3.3146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1063 0.4034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8009 1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6636 1.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9342 0.4034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3350 -0.2586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3093 1.0919 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1639 -0.2757 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0782 1.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0852 2.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4647 0.4034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0388 -0.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1889 -1.1785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4584 0.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7604 -0.5850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0265 -0.9194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5584 -0.3062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2299 -0.3653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4145 1.1679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4594 -0.3396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 1 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 9 14 1 1 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 6 0 0 0 13 19 1 6 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 1 0 0 0 20 24 1 0 0 0 0 20 25 1 6 0 0 0 22 26 1 0 0 0 0 22 27 1 6 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 26 33 2 0 0 0 0 29 34 1 0 0 0 0 30 35 1 0 0 0 0 30 36 1 6 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 1 0 0 0 40 43 1 0 0 0 0 40 44 1 6 0 0 0 40 45 1 1 0 0 0 43 46 1 1 0 0 0 44 47 1 0 0 0 0 6 8 1 0 0 0 0 9 13 1 0 0 0 0 20 21 1 0 0 0 0 34 35 1 0 0 0 0 41 43 1 0 0 0 0 7 48 1 1 0 0 0 10 49 1 6 0 0 0 24 50 1 1 0 0 0 34 51 1 6 0 0 0 37 52 1 1 0 0 0 M END > <Name> Monensin > <MolecularFormula> C36H62O11 > <MolecularWeight> 670.87 > <ExactMass> 670.4292 > <HeavyAtoms> 47 > <Rings> 5 > <AromaticRings> 0 > <MolecularVolume> 663.61 > <RotatableBonds> 10 > <HydrogenBondDonors> 4 > <HydrogenBondAcceptors> 11 > <SLogP> 7.71 > <SMR> 178.42 > <TPSA> 163.72 > <Fsp3Carbons> 0.97 > <Sp3Carbons> 35 > <MolecularComplexity> 53 $$$$ Cephaloglycin NPC 12051113412D 30 32 0 0 0 0 999 V2000 0.8812 -0.4107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8812 0.3546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5552 -0.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1052 -0.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1052 0.3546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5552 0.7478 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2223 -0.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5588 -1.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4424 -0.9444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8741 0.2598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2223 0.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8963 -0.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2328 -2.0187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0006 -2.0397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6606 0.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5775 -0.4002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4997 0.3616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6606 1.7483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2586 -0.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3001 0.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5382 -0.5864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9395 -0.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2586 -1.5728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2650 1.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1321 0.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0584 2.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9291 0.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8939 1.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8812 1.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0211 1.1129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 1 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 6 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 4 5 1 0 0 0 0 7 11 1 0 0 0 0 27 28 1 0 0 0 0 2 29 1 6 0 0 0 5 30 1 6 0 0 0 M END > <Name> Cephaloglycin > <MolecularFormula> C18H19N3O6S > <MolecularWeight> 405.42 > <ExactMass> 405.0995 > <HeavyAtoms> 28 > <Rings> 3 > <AromaticRings> 1 > <MolecularVolume> 355.11 > <RotatableBonds> 7 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 9 > <SLogP> 1.13 > <SMR> 101.69 > <TPSA> 139.03 > <Fsp3Carbons> 0.33 > <Sp3Carbons> 6 > <MolecularComplexity> 63 $$$$ Methandriol NPC 12051113412D 25 28 0 0 1 0 999 V2000 1.9553 1.0338 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9877 1.8581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4233 0.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9218 -0.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1439 -0.0262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4193 -0.4206 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3986 -1.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3260 -1.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0299 -1.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7545 -1.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4584 -1.1737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1830 -1.5682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4377 -0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7131 0.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0092 -0.3848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9885 0.4399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2846 0.0097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2640 0.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4606 1.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1645 0.7986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1264 1.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2846 -0.8153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4193 0.4044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1439 -0.8512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6698 1.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 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 2 0 0 0 0 9 10 1 0 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 1 0 0 0 0 14 15 1 0 0 0 0 9 15 1 0 0 0 0 15 16 1 1 0 0 0 15 17 1 0 0 0 0 6 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 1 20 1 0 0 0 0 5 20 1 0 0 0 0 20 21 1 1 0 0 0 17 22 1 6 0 0 0 6 23 1 1 0 0 0 5 24 1 6 0 0 0 1 25 1 6 0 0 0 M END > <Name> Methandriol > <MolecularFormula> C20H32O2 > <MolecularWeight> 304.47 > <ExactMass> 304.2402 > <HeavyAtoms> 22 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 320.06 > <RotatableBonds> 0 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 2 > <SLogP> 4.63 > <SMR> 89.36 > <TPSA> 40.46 > <Fsp3Carbons> 0.90 > <Sp3Carbons> 18 > <MolecularComplexity> 39 $$$$ Loteprednol NPC 12051113412D 30 33 0 0 0 0 999 V2000 -2.9063 1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6207 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6207 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9063 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1918 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4773 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7629 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7629 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7362 1.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2211 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9912 3.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0531 4.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1918 0.9750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1918 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4773 2.2125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0484 2.2125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0484 3.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7629 0.9750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4773 1.3875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7362 2.4675 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0484 1.3875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4773 0.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7629 1.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1651 0.5906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3352 -0.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0607 2.7959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4391 3.8652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7981 3.4236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8601 4.3798 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5612 2.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 13 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 19 13 1 0 0 0 0 13 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 18 1 0 0 0 0 18 21 1 0 0 0 0 19 18 1 0 0 0 0 15 19 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 20 16 1 0 0 0 0 16 21 1 0 0 0 0 21 9 1 0 0 0 0 20 10 1 0 0 0 0 9 10 1 0 0 0 0 3 25 2 0 0 0 0 20 11 1 1 0 0 0 11 28 1 0 0 0 0 28 12 1 0 0 0 0 11 27 2 0 0 0 0 12 29 1 0 0 0 0 13 14 1 1 0 0 0 15 26 1 1 0 0 0 16 17 1 1 0 0 0 18 23 1 1 0 0 0 19 22 1 6 0 0 0 20 30 1 6 0 0 0 21 24 1 6 0 0 0 M END > <Name> Loteprednol > <MolecularFormula> C21H27ClO5 > <MolecularWeight> 394.89 > <ExactMass> 394.1547 > <HeavyAtoms> 27 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 371.02 > <RotatableBonds> 3 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 5 > <SLogP> 3.31 > <SMR> 100.79 > <TPSA> 83.83 > <Fsp3Carbons> 0.71 > <Sp3Carbons> 15 > <MolecularComplexity> 49 $$$$ Canrenone NPC 12051113412D 28 32 0 0 0 0 999 V2000 2.9487 -0.3316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7112 -0.0795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7071 0.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 0.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4734 0.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4428 -0.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8442 0.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4428 -1.8131 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7196 -0.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7196 -1.3627 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4428 -2.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0070 -1.8131 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7840 -3.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0070 -2.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7369 -1.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0070 -0.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7369 -3.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4635 -1.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4635 -2.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2519 -3.1188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4359 -1.0099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7138 -2.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1659 -2.2105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1685 -0.5894 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1728 -1.4110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9554 -1.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4351 -0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3544 1.1989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25 8 1 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 1 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 18 19 1 0 0 0 0 3 4 1 0 0 0 0 8 21 1 1 0 0 0 4 5 1 0 0 0 0 10 22 1 6 0 0 0 1 5 1 6 0 0 0 25 23 1 6 0 0 0 24 25 1 0 0 0 0 1 2 1 1 0 0 0 2 3 1 0 0 0 0 24 6 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 1 1 0 0 0 0 1 24 1 0 0 0 0 24 7 1 1 0 0 0 3 28 2 0 0 0 0 M END > <Name> Canrenone > <MolecularFormula> C22H28O3 > <MolecularWeight> 340.46 > <ExactMass> 340.2038 > <HeavyAtoms> 25 > <Rings> 5 > <AromaticRings> 0 > <MolecularVolume> 343.17 > <RotatableBonds> 0 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 3 > <SLogP> 4.66 > <SMR> 95.19 > <TPSA> 45.44 > <Fsp3Carbons> 0.73 > <Sp3Carbons> 16 > <MolecularComplexity> 40 $$$$ Cefalexin NPC 12051113412D 24 26 0 0 1 0 999 V2000 -2.5578 1.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8434 1.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1289 1.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4144 1.4774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4144 0.6524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1289 0.2399 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8434 0.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4106 0.6524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9939 0.0690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7804 -0.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 -0.9414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3638 -1.3112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1607 -1.0977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1503 -2.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3534 -2.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1398 -3.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7232 -3.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5201 -3.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7336 -2.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4106 1.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9939 2.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1289 2.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8434 3.1274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4144 3.1274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 1 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 1 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 6 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 8 20 1 0 0 0 0 4 20 1 0 0 0 0 20 21 2 0 0 0 0 3 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M END > <Name> Cefalexin > <MolecularFormula> C16H17N3O4S > <MolecularWeight> 347.39 > <ExactMass> 347.0940 > <HeavyAtoms> 24 > <Rings> 3 > <AromaticRings> 1 > <MolecularVolume> 305.57 > <RotatableBonds> 4 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 7 > <SLogP> 1.30 > <SMR> 90.24 > <TPSA> 112.73 > <Fsp3Carbons> 0.31 > <Sp3Carbons> 5 > <MolecularComplexity> 60 $$$$ Cefoperazone NPC 12051113412D 46 50 0 0 0 0 999 V2000 1.8888 -1.1808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8888 -0.3558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6033 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0638 -1.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0638 -0.3558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6033 0.0567 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3177 -1.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6033 -2.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4804 -1.7641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4804 0.2276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3177 -0.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0322 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3177 -2.8308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8888 -2.8308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2669 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7467 -1.1808 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7236 1.1411 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8503 1.6079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4612 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9370 1.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3070 0.5577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2148 -1.2577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5474 -2.4137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3537 2.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7339 2.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1038 0.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7669 -1.8708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3864 -0.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3544 -2.5853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5672 3.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9475 2.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6871 0.1879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3173 1.5681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3641 3.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4736 -0.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4841 0.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5777 4.3285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0570 -1.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6768 -0.8225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0674 -0.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8539 -0.9788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8434 -1.9892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4373 -1.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2341 -1.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8154 0.3711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3795 0.4064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 1 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 6 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 2 0 0 0 0 26 32 1 0 0 0 0 26 33 2 0 0 0 0 30 34 2 0 0 0 0 32 35 1 0 0 0 0 32 36 1 0 0 0 0 34 37 1 0 0 0 0 35 38 1 0 0 0 0 35 39 2 0 0 0 0 36 40 1 0 0 0 0 38 41 1 0 0 0 0 38 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 4 5 1 0 0 0 0 7 11 1 0 0 0 0 27 29 2 0 0 0 0 31 34 1 0 0 0 0 40 41 1 0 0 0 0 2 45 1 6 0 0 0 5 46 1 6 0 0 0 M END > <Name> Cefoperazone > <MolecularFormula> C25H27N9O8S2 > <MolecularWeight> 645.67 > <ExactMass> 645.1424 > <HeavyAtoms> 44 > <Rings> 5 > <AromaticRings> 2 > <MolecularVolume> 532.12 > <RotatableBonds> 11 > <HydrogenBondDonors> 4 > <HydrogenBondAcceptors> 17 > <SLogP> 0.88 > <SMR> 156.03 > <TPSA> 220.26 > <Fsp3Carbons> 0.40 > <Sp3Carbons> 10 > <MolecularComplexity> 92 $$$$ Ribostamycin NPC 12051113412D 31 33 0 0 1 0 999 V2000 -1.5363 -2.7932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2507 -2.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2507 -1.5557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5363 -1.1432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5363 -0.3182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8218 0.0943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1073 -0.3182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1073 -1.1432 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8218 -1.5557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6071 -1.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3216 -1.1432 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0361 -1.5557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3216 -0.3182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0361 0.0943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6071 0.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6071 0.9193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3216 1.3318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0753 0.9962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6273 1.6093 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4478 1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7834 0.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2148 2.3238 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5504 3.0775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4078 2.1523 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7947 2.7043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2507 0.0943 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2507 0.9193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9652 -0.3182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6797 0.0943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9652 -1.1432 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6797 -1.5557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 1 0 0 0 7 6 1 1 0 0 0 7 8 1 0 0 0 0 8 9 1 6 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 17 16 1 1 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 1 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 17 24 1 0 0 0 0 24 25 1 6 0 0 0 5 26 1 0 0 0 0 26 27 1 1 0 0 0 26 28 1 0 0 0 0 28 29 1 6 0 0 0 28 30 1 0 0 0 0 3 30 1 0 0 0 0 30 31 1 1 0 0 0 M END > <Name> Ribostamycin > <MolecularFormula> C17H34N4O10 > <MolecularWeight> 454.47 > <ExactMass> 454.2275 > <HeavyAtoms> 31 > <Rings> 3 > <AromaticRings> 0 > <MolecularVolume> 397.48 > <RotatableBonds> 6 > <HydrogenBondDonors> 10 > <HydrogenBondAcceptors> 14 > <SLogP> -2.07 > <SMR> 109.93 > <TPSA> 266.52 > <Fsp3Carbons> 1.00 > <Sp3Carbons> 17 > <MolecularComplexity> 50 $$$$ Sulbenicillin NPC 12051113412D 28 30 0 0 0 0 999 V2000 2.6767 0.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8886 1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6767 1.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4037 0.5655 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6190 0.8205 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2060 0.8205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2060 1.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7893 2.2288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6190 1.6455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4037 1.9004 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6586 2.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4656 2.8566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1066 3.2981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6190 -0.0045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9217 0.4101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6349 0.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3506 0.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0639 0.8287 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7795 0.4183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4614 1.3924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6275 1.4312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6326 1.6496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3530 -0.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0674 -0.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0674 -1.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3530 -2.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6385 -1.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6385 -0.8233 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 5 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 1 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 5 14 1 1 0 0 0 6 15 1 6 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 18 20 2 0 0 0 0 18 21 2 0 0 0 0 16 22 2 0 0 0 0 17 23 1 0 0 0 0 23 24 1 0 0 0 0 23 28 2 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 M END > <Name> Sulbenicillin > <MolecularFormula> C16H18N2O7S2 > <MolecularWeight> 414.45 > <ExactMass> 414.0555 > <HeavyAtoms> 27 > <Rings> 3 > <AromaticRings> 1 > <MolecularVolume> 342.09 > <RotatableBonds> 5 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 9 > <SLogP> 2.64 > <SMR> 98.34 > <TPSA> 141.08 > <Fsp3Carbons> 0.44 > <Sp3Carbons> 7 > <MolecularComplexity> 75 $$$$ Topterone NPC 12051113412D 27 30 0 0 0 0 999 V2000 0.2712 -0.6337 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9848 -0.2198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4425 -0.2198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2712 -1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9848 0.5994 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7784 -0.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1504 -0.6337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4425 0.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4425 -1.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7784 0.8564 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2712 1.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9906 1.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2579 0.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1504 -1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8726 -0.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1504 0.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4387 1.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 1.2703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8726 -1.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5948 -0.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9268 2.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5948 -1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5843 3.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3027 -1.8754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9906 -0.9078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4339 -0.8392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2712 0.1913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 1 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 1 0 0 0 10 17 1 6 0 0 0 10 18 1 1 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 20 22 1 0 0 0 0 2 25 1 6 0 0 0 3 26 1 6 0 0 0 1 27 1 1 0 0 0 M END > <Name> Topterone > <MolecularFormula> C22H34O2 > <MolecularWeight> 330.50 > <ExactMass> 330.2559 > <HeavyAtoms> 24 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 352.02 > <RotatableBonds> 2 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 2 > <SLogP> 5.34 > <SMR> 97.08 > <TPSA> 37.30 > <Fsp3Carbons> 0.86 > <Sp3Carbons> 19 > <MolecularComplexity> 42 $$$$ Estriol succinate NPC 12051113412D 35 38 0 0 1 0 999 V2000 -0.7234 1.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6646 0.4293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3791 0.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0936 0.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0936 -0.3957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3791 -0.8082 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3791 -1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0936 -2.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8080 -1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5225 -2.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2370 -1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9514 -2.0457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2370 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5225 -0.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8080 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6646 -0.3957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1200 -0.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6049 0.0168 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4299 0.0168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8424 -0.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4299 -1.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6674 -0.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0799 -1.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9049 -1.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3174 -0.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3174 -2.1267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1200 0.6842 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3749 1.4688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1819 1.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7339 1.0272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4369 2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2438 2.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4988 3.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9467 3.9942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3057 3.5526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 6 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 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 5 15 1 6 0 0 0 9 15 2 0 0 0 0 6 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 1 0 0 0 17 18 1 0 0 0 0 18 19 1 6 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 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 18 27 1 0 0 0 0 2 27 1 0 0 0 0 27 28 1 1 0 0 0 28 29 1 0 0 0 0 29 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 33 34 1 0 0 0 0 33 35 2 0 0 0 0 M END > <Name> Estriol succinate > <MolecularFormula> C26H32O9 > <MolecularWeight> 488.53 > <ExactMass> 488.2046 > <HeavyAtoms> 35 > <Rings> 4 > <AromaticRings> 1 > <MolecularVolume> 458.65 > <RotatableBonds> 10 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 9 > <SLogP> 3.98 > <SMR> 122.63 > <TPSA> 147.43 > <Fsp3Carbons> 0.62 > <Sp3Carbons> 16 > <MolecularComplexity> 45 $$$$ Disopyramide NPC 12051113412D 25 26 0 0 0 0 999 V2000 1.2071 -1.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4926 -2.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4926 -2.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2218 -1.6665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2218 -0.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4926 -0.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4926 0.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3176 0.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7301 1.1105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7301 -0.3185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4926 1.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2071 1.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2071 2.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4926 2.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2218 2.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2218 1.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3324 0.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7449 1.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5699 1.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9824 0.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5699 -0.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7449 -0.3185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9363 -2.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6508 -1.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9363 -2.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 7 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 4 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 M END > <Name> Disopyramide > <MolecularFormula> C21H29N3O > <MolecularWeight> 339.47 > <ExactMass> 339.2311 > <HeavyAtoms> 25 > <Rings> 2 > <AromaticRings> 2 > <MolecularVolume> 348.65 > <RotatableBonds> 8 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 4 > <SLogP> 4.22 > <SMR> 103.76 > <TPSA> 59.22 > <Fsp3Carbons> 0.43 > <Sp3Carbons> 9 > <MolecularComplexity> 58 $$$$ Benzthiazide NPC 12051113412D 26 28 0 0 0 0 999 V2000 -3.1055 0.9066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6930 1.6211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2805 2.3356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4075 2.0336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9785 1.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 1.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 1.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 0.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 -0.0289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 0.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5938 -0.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5938 -0.8539 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3083 -1.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3083 -2.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5938 -2.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5938 -3.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3083 -3.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0228 -3.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0228 -2.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 1.2086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 1.6211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0789 2.4093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4087 2.4093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 -0.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9785 0.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6930 -0.0289 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 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 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 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 10 20 2 0 0 0 0 20 21 1 0 0 0 0 7 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 8 24 2 0 0 0 0 24 25 1 0 0 0 0 5 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > <Name> Benzthiazide > <MolecularFormula> C15H14ClN3O4S3 > <MolecularWeight> 431.94 > <ExactMass> 430.9835 > <HeavyAtoms> 26 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 329.60 > <RotatableBonds> 5 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 7 > <SLogP> 4.88 > <SMR> 104.25 > <TPSA> 118.69 > <Fsp3Carbons> 0.13 > <Sp3Carbons> 2 > <MolecularComplexity> 73 $$$$ Ezetimibe NPC 12051113412D 30 33 0 0 0 0 999 V2000 1.3898 -2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3886 -3.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1032 -4.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8194 -3.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8165 -2.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1014 -2.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5280 -4.2320 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2404 -3.8153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5297 -5.0566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9526 -4.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6649 -3.8112 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4630 -4.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6721 -3.2222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8739 -3.0132 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3816 -2.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0984 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8099 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8057 -1.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0842 -1.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3756 -1.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4587 -2.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8688 -1.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4532 -0.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6275 -0.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2194 -1.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6374 -2.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8794 -4.7323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6755 -2.5825 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2103 -0.1685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5171 -1.5564 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 0 0 0 3 4 2 0 0 0 0 15 16 2 0 0 0 0 7 8 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 7 9 1 6 0 0 0 18 19 1 0 0 0 0 4 5 1 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 13 15 1 0 0 0 0 8 10 1 0 0 0 0 2 3 1 0 0 0 0 21 22 2 0 0 0 0 11 10 1 6 0 0 0 22 23 1 0 0 0 0 11 12 1 0 0 0 0 23 24 2 0 0 0 0 5 6 2 0 0 0 0 24 25 1 0 0 0 0 6 1 1 0 0 0 0 25 26 2 0 0 0 0 26 21 1 0 0 0 0 14 21 1 1 0 0 0 1 2 2 0 0 0 0 12 27 2 0 0 0 0 12 13 1 0 0 0 0 1 28 1 0 0 0 0 13 14 1 0 0 0 0 24 29 1 0 0 0 0 14 11 1 0 0 0 0 18 30 1 0 0 0 0 M END > <Name> Ezetimibe > <MolecularFormula> C24H21F2NO3 > <MolecularWeight> 409.43 > <ExactMass> 409.1489 > <HeavyAtoms> 30 > <Rings> 4 > <AromaticRings> 3 > <MolecularVolume> 364.73 > <RotatableBonds> 6 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 4 > <SLogP> 4.89 > <SMR> 108.82 > <TPSA> 60.77 > <Fsp3Carbons> 0.21 > <Sp3Carbons> 5 > <MolecularComplexity> 57 $$$$ Thiamphenicol NPC 12051113412D 25 25 0 0 1 0 999 V2000 0.3106 -2.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5144 -2.5740 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3394 -2.5740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5144 -3.3990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5144 -1.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2001 -1.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2001 -0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5144 -0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2289 -0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2289 -1.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5144 0.7260 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2289 1.1385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2001 1.1385 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9145 0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9145 -0.0990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6290 -0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3435 -0.0990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6290 -1.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3435 -1.7490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2001 1.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5144 2.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2289 1.9635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5144 3.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2001 3.6135 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2289 3.6135 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 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 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 1 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 13 20 1 6 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 M END > <Name> Thiamphenicol > <MolecularFormula> C14H18Cl2N2O6S > <MolecularWeight> 413.27 > <ExactMass> 412.0263 > <HeavyAtoms> 25 > <Rings> 1 > <AromaticRings> 1 > <MolecularVolume> 337.97 > <RotatableBonds> 9 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 8 > <SLogP> 2.14 > <SMR> 94.00 > <TPSA> 135.79 > <Fsp3Carbons> 0.43 > <Sp3Carbons> 6 > <MolecularComplexity> 69 $$$$ Methylergometrine NPC 12051113412D 25 28 0 0 1 0 999 V2000 3.5795 -1.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9244 -1.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8616 -0.4364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6357 -0.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3632 -0.5409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1217 -0.0731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3876 -0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3897 -1.2725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7514 0.0766 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7871 0.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0911 1.3434 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 0.1010 2.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6441 0.9614 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3503 1.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0844 1.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8837 1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3479 0.5546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8373 -0.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9270 -0.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2602 -1.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5033 -1.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4132 -0.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6781 0.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0199 -0.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0844 0.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 6 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 7 1 6 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 11 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 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 13 23 1 0 0 0 0 23 24 2 0 0 0 0 9 24 1 0 0 0 0 22 25 1 0 0 0 0 15 25 1 0 0 0 0 18 25 2 0 0 0 0 M END > <Name> Methylergometrine > <MolecularFormula> C20H25N3O2 > <MolecularWeight> 339.43 > <ExactMass> 339.1947 > <HeavyAtoms> 25 > <Rings> 4 > <AromaticRings> 2 > <MolecularVolume> 318.06 > <RotatableBonds> 4 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 5 > <SLogP> 2.91 > <SMR> 101.13 > <TPSA> 68.36 > <Fsp3Carbons> 0.45 > <Sp3Carbons> 9 > <MolecularComplexity> 70 $$$$ Loxoribine NPC 12051113412D 24 26 0 0 0 0 999 V2000 0.7236 0.2012 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 0.0077 0.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7313 -1.6135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4433 0.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0038 1.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7081 0.2012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2902 -1.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3328 -2.3952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4395 1.4433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1553 0.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7081 1.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4201 0.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3195 -1.6135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9403 -2.3952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5533 -3.0608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0161 2.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4201 1.4395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 2.6699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1321 0.2012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9309 -1.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2189 -3.0608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8092 1.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8054 -1.4665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3897 2.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 1 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 6 0 0 0 9 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 1 0 0 0 14 21 1 6 0 0 0 16 22 1 0 0 0 0 20 23 1 0 0 0 0 22 24 2 0 0 0 0 5 9 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 M END > <Name> Loxoribine > <MolecularFormula> C13H17N5O6 > <MolecularWeight> 339.30 > <ExactMass> 339.1179 > <HeavyAtoms> 24 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 269.12 > <RotatableBonds> 4 > <HydrogenBondDonors> 5 > <HydrogenBondAcceptors> 11 > <SLogP> 0.05 > <SMR> 84.41 > <TPSA> 170.69 > <Fsp3Carbons> 0.46 > <Sp3Carbons> 6 > <MolecularComplexity> 76 $$$$ Drostanolone NPC 12051113412D 22 25 0 0 1 0 999 V2000 -2.9016 -0.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1871 0.3284 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4727 -0.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7582 0.3284 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7582 -0.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7582 1.1534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0437 1.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6708 1.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6708 0.3284 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3852 -0.0841 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1698 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6548 -0.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1698 -1.1640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4248 -1.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3852 -0.9091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3265 -1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6708 -1.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0437 -0.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0437 -0.0841 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4727 1.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1871 1.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9016 1.5659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 1 0 0 0 9 10 1 0 0 0 0 10 11 1 6 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 6 0 0 0 4 19 1 0 0 0 0 9 19 1 0 0 0 0 6 20 1 6 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 21 22 2 0 0 0 0 M END > <Name> Drostanolone > <MolecularFormula> C20H32O2 > <MolecularWeight> 304.47 > <ExactMass> 304.2402 > <HeavyAtoms> 22 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 320.06 > <RotatableBonds> 0 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 2 > <SLogP> 4.49 > <SMR> 87.80 > <TPSA> 37.30 > <Fsp3Carbons> 0.95 > <Sp3Carbons> 19 > <MolecularComplexity> 37 $$$$ Cefuzonam NPC 12051113412D 33 36 0 0 0 0 999 V2000 6.2416 -4.1875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5683 -4.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8250 -5.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6541 -5.4625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9109 -4.6742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1833 -3.4416 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1833 -4.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3650 -0.9374 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6207 -1.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9477 -2.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -1.7223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5375 -0.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1292 -0.2166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9542 -3.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6708 -3.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2417 -3.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 -4.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9625 -4.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2458 -4.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4708 -3.0291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 -4.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0083 -3.4416 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0083 -4.2666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7189 -4.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4339 -4.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4339 -3.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7189 -3.0269 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -2.6166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9958 -5.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 -5.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1458 -4.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8583 -4.2625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14 16 1 0 0 0 0 9 10 2 0 0 0 0 15 17 1 0 0 0 0 1 2 1 0 0 0 0 17 18 1 0 0 0 0 3 4 1 0 0 0 0 16 19 2 0 0 0 0 4 5 2 0 0 0 0 16 20 1 0 0 0 0 6 20 1 1 0 0 0 5 1 1 0 0 0 0 7 21 2 0 0 0 0 22 23 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 8 1 0 0 0 0 2 3 2 0 0 0 0 22 27 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 1 0 0 0 0 12 13 1 0 0 0 0 22 28 1 6 0 0 0 24 29 1 0 0 0 0 10 14 1 0 0 0 0 29 30 2 0 0 0 0 7 23 1 0 0 0 0 29 31 1 0 0 0 0 14 15 2 0 0 0 0 25 32 1 0 0 0 0 22 6 1 0 0 0 0 32 33 1 0 0 0 0 33 2 1 0 0 0 0 M END > <Name> Cefuzonam > <MolecularFormula> C16H15N7O5S4 > <MolecularWeight> 513.59 > <ExactMass> 513.0017 > <HeavyAtoms> 32 > <Rings> 4 > <AromaticRings> 2 > <MolecularVolume> 385.35 > <RotatableBonds> 8 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 12 > <SLogP> 1.60 > <SMR> 122.39 > <TPSA> 172.99 > <Fsp3Carbons> 0.31 > <Sp3Carbons> 5 > <MolecularComplexity> 84 $$$$ Dicloxacillin NPC 12051113412D 33 36 0 0 0 0 999 V2000 1.7873 -0.0652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7873 -0.8952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5798 0.1865 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9574 -0.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9574 -0.8952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5798 -1.1469 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0678 -0.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3822 0.5284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0591 -0.8952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7366 -0.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4950 -0.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4382 0.2144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2162 -0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6660 -1.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3125 0.5470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8192 -0.8143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4773 -1.5728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0709 0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6567 1.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1704 1.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7112 0.3481 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7655 1.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 0.9169 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5114 2.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7873 -1.7251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0048 0.7647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8143 -1.7064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 0.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7330 -0.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7704 -0.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1252 -2.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0085 0.3243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1808 1.4847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 16 17 1 0 0 0 0 22 24 2 0 0 0 0 2 25 1 1 0 0 0 3 26 1 6 0 0 0 5 27 1 1 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 6 0 0 0 14 31 1 0 0 0 0 7 30 1 0 0 0 0 3 28 1 1 0 0 0 7 29 1 0 0 0 0 28 32 1 0 0 0 0 28 33 2 0 0 0 0 M STY 4 1 SUP 2 SUP 3 SUP 4 SUP M SAL 1 1 29 M SBL 1 1 34 M SMT 1 Me M SAL 2 3 28 32 33 M SBL 2 1 33 M SMT 2 COOH M SAL 3 1 30 M SBL 3 1 32 M SMT 3 Me M SAL 4 1 31 M SBL 4 1 31 M SMT 4 Me M END > <Name> Dicloxacillin > <MolecularFormula> C19H17Cl2N3O5S > <MolecularWeight> 470.33 > <ExactMass> 469.0266 > <HeavyAtoms> 30 > <Rings> 4 > <AromaticRings> 2 > <MolecularVolume> 370.78 > <RotatableBonds> 4 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 8 > <SLogP> 4.35 > <SMR> 113.73 > <TPSA> 112.74 > <Fsp3Carbons> 0.37 > <Sp3Carbons> 7 > <MolecularComplexity> 78 $$$$ Bekanamycin NPC 12051113412D 33 35 0 0 0 0 999 V2000 0.9063 -0.3869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0815 -0.3869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6394 0.4378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3205 -1.0861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3360 -1.0861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4481 0.5330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3456 0.9402 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9063 -1.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1588 -1.0861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2491 -1.0658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0815 -1.8126 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1703 0.9402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9348 1.6191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1995 -1.0794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4481 -2.6034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5641 1.6191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3218 2.3557 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1846 1.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6171 -0.3530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6374 -1.7786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1533 2.3592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3516 1.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6938 2.9192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4420 -0.3530 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4420 -1.7786 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4575 -2.5050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7304 2.8819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7454 2.3557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8559 -1.0794 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0156 0.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8357 -2.4881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6434 -1.0896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6489 1.2457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 7 3 1 6 0 0 0 4 8 1 0 0 0 0 4 9 1 6 0 0 0 5 10 1 1 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 14 10 1 6 0 0 0 11 15 1 6 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 6 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 1 0 0 0 17 23 1 1 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 6 0 0 0 21 27 1 6 0 0 0 22 28 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 1 0 0 0 25 31 1 1 0 0 0 29 32 1 6 0 0 0 30 33 1 0 0 0 0 8 11 1 0 0 0 0 17 21 1 0 0 0 0 25 29 1 0 0 0 0 M END > <Name> Bekanamycin > <MolecularFormula> C18H36N4O11 > <MolecularWeight> 484.50 > <ExactMass> 484.2381 > <HeavyAtoms> 33 > <Rings> 3 > <AromaticRings> 0 > <MolecularVolume> 423.57 > <RotatableBonds> 6 > <HydrogenBondDonors> 11 > <HydrogenBondAcceptors> 15 > <SLogP> -2.43 > <SMR> 116.45 > <TPSA> 286.75 > <Fsp3Carbons> 1.00 > <Sp3Carbons> 18 > <MolecularComplexity> 49 $$$$ Furazabol NPC 12051113412D 28 32 0 0 0 0 999 V2000 -0.0174 0.0696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7008 -0.3482 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7399 -0.3482 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0174 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4212 0.0696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7008 -1.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7399 -1.1817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4451 0.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8151 0.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7008 1.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4212 0.9010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2025 -0.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0174 -1.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4451 -1.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1633 -0.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2025 1.1535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4212 1.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6834 0.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1633 -1.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9490 -0.0957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0230 1.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5420 1.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9490 -1.4342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4256 -0.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0265 -0.8373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6514 0.4483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4427 -0.7508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7399 -2.0023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 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 0 0 0 0 8 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 1 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 16 21 1 6 0 0 0 16 22 1 1 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 7 13 1 0 0 0 0 10 11 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 23 24 1 0 0 0 0 1 25 1 6 0 0 0 2 26 1 1 0 0 0 5 27 1 6 0 0 0 7 28 1 6 0 0 0 M END > <Name> Furazabol > <MolecularFormula> C20H30N2O2 > <MolecularWeight> 330.46 > <ExactMass> 330.2307 > <HeavyAtoms> 24 > <Rings> 5 > <AromaticRings> 1 > <MolecularVolume> 316.16 > <RotatableBonds> 0 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 4 > <SLogP> 4.06 > <SMR> 90.72 > <TPSA> 59.15 > <Fsp3Carbons> 0.90 > <Sp3Carbons> 18 > <MolecularComplexity> 55 $$$$ Kanamycin c NPC 12051113412D 33 35 0 0 1 0 999 V2000 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 6 7 1 1 0 0 0 8 7 1 6 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 1 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 1 1 0 0 0 15 17 1 0 0 0 0 8 17 1 0 0 0 0 17 18 1 6 0 0 0 6 19 1 0 0 0 0 19 20 1 6 0 0 0 19 21 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 1 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 6 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 1 0 0 0 28 30 1 0 0 0 0 30 31 1 6 0 0 0 30 32 1 0 0 0 0 23 32 1 0 0 0 0 32 33 1 1 0 0 0 M END > <Name> Kanamycin c > <MolecularFormula> C18H36N4O11 > <MolecularWeight> 484.50 > <ExactMass> 484.2381 > <HeavyAtoms> 33 > <Rings> 3 > <AromaticRings> 0 > <MolecularVolume> 423.57 > <RotatableBonds> 6 > <HydrogenBondDonors> 11 > <HydrogenBondAcceptors> 15 > <SLogP> -2.43 > <SMR> 116.45 > <TPSA> 286.75 > <Fsp3Carbons> 1.00 > <Sp3Carbons> 18 > <MolecularComplexity> 48 $$$$ Fumagillin NPC 12051113412D 33 35 0 0 1 0 999 V2000 1.9520 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 1.1270 0.0000 C 0 0 2 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 1.9520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3465 2.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0608 1.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0825 2.3717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1997 3.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0121 3.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2943 4.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1068 4.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7640 4.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6645 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9020 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1395 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5520 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3770 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7895 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7895 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 1 0 0 0 7 10 1 0 0 0 0 3 10 1 0 0 0 0 11 10 1 1 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 6 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 4 20 1 6 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 M END > <Name> Fumagillin > <MolecularFormula> C26H34O7 > <MolecularWeight> 458.54 > <ExactMass> 458.2305 > <HeavyAtoms> 33 > <Rings> 3 > <AromaticRings> 0 > <MolecularVolume> 464.33 > <RotatableBonds> 11 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 7 > <SLogP> 5.63 > <SMR> 126.66 > <TPSA> 97.89 > <Fsp3Carbons> 0.54 > <Sp3Carbons> 14 > <MolecularComplexity> 49 $$$$ Fluprednisolone NPC 12051113412D 30 33 0 0 0 0 999 V2000 0.2040 -0.5602 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9095 -0.1418 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5048 -0.1972 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2040 -1.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8992 0.6467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7119 -0.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2139 -0.6190 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5048 0.6295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4565 -1.8261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6704 0.9580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1591 1.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7228 1.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1649 0.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2139 -1.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9401 -0.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4456 0.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 1.1309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4565 -2.7425 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6462 1.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4347 1.1966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9090 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6284 -0.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4278 2.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9234 2.1234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6284 -1.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2301 1.7465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3407 -1.9228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1798 0.2351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2451 -0.8992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4669 -1.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 1 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 1 0 0 0 8 17 1 1 0 0 0 9 18 1 6 0 0 0 10 19 1 1 0 0 0 10 20 1 6 0 0 0 14 21 2 0 0 0 0 15 22 2 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 21 25 1 0 0 0 0 23 26 1 0 0 0 0 25 27 2 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 22 25 1 0 0 0 0 1 28 1 1 0 0 0 2 29 1 6 0 0 0 3 30 1 6 0 0 0 M END > <Name> Fluprednisolone > <MolecularFormula> C21H27FO5 > <MolecularWeight> 378.43 > <ExactMass> 378.1843 > <HeavyAtoms> 27 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 361.88 > <RotatableBonds> 2 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 5 > <SLogP> 2.65 > <SMR> 97.35 > <TPSA> 94.83 > <Fsp3Carbons> 0.71 > <Sp3Carbons> 15 > <MolecularComplexity> 52 $$$$ Etisomicin NPC 12051113412D 32 34 0 0 0 0 999 V2000 6.7428 -1.1965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4449 -2.4387 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7428 -2.0274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5866 -0.7603 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2971 -1.1840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8637 -1.1674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0116 -0.7728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4449 -3.2530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7303 -3.6643 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8512 -1.9900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0116 -3.2530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1678 -2.0274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4449 -0.7852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2888 -2.0067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1678 -1.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3012 -3.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5783 -2.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3012 -4.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7303 -4.4869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0199 -4.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 -0.7478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5991 0.0623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0199 -2.4428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4449 0.0374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8783 -2.4428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8429 -2.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4449 -4.8982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8803 -3.6518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0121 -1.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5908 -3.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4221 -1.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7116 -0.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 5 7 1 6 0 0 0 6 4 1 0 0 0 0 1 7 1 1 0 0 0 2 8 1 1 0 0 0 9 8 1 6 0 0 0 10 17 1 0 0 0 0 11 9 1 0 0 0 0 12 15 1 0 0 0 0 13 1 1 0 0 0 0 14 5 1 0 0 0 0 15 13 1 0 0 0 0 16 11 1 0 0 0 0 17 14 1 0 0 0 0 18 20 1 0 0 0 0 19 9 1 0 0 0 0 20 19 1 0 0 0 0 6 21 1 1 0 0 0 4 22 1 6 0 0 0 3 23 1 6 0 0 0 13 24 1 6 0 0 0 12 25 1 6 0 0 0 10 26 1 1 0 0 0 19 27 1 6 0 0 0 28 30 1 0 0 0 0 29 10 1 0 0 0 0 30 16 1 0 0 0 0 31 21 1 0 0 0 0 32 31 1 0 0 0 0 2 12 1 0 0 0 0 6 10 1 0 0 0 0 16 18 2 0 0 0 0 M END > <Name> Etisomicin > <MolecularFormula> C20H39N5O7 > <MolecularWeight> 461.55 > <ExactMass> 461.2849 > <HeavyAtoms> 32 > <Rings> 3 > <AromaticRings> 0 > <MolecularVolume> 431.37 > <RotatableBonds> 7 > <HydrogenBondDonors> 8 > <HydrogenBondAcceptors> 12 > <SLogP> 0.54 > <SMR> 121.86 > <TPSA> 217.86 > <Fsp3Carbons> 0.90 > <Sp3Carbons> 18 > <MolecularComplexity> 62 $$$$ Lisuride NPC 12051113412D 25 28 0 0 1 0 999 V2000 3.5439 -1.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8901 -1.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8051 -0.5287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5816 -0.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3159 -0.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1607 -0.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1540 0.8092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4395 -0.4144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7115 -0.0256 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7477 0.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0525 1.2409 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 0.0648 2.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6819 0.8601 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3872 1.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1207 0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9194 1.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3830 0.4541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -0.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9616 -1.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2949 -1.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -1.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4498 -0.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7164 0.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0199 -0.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1207 0.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 9 8 1 1 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 11 1 1 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 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 13 23 1 0 0 0 0 23 24 2 0 0 0 0 9 24 1 0 0 0 0 22 25 1 0 0 0 0 15 25 1 0 0 0 0 18 25 2 0 0 0 0 M END > <Name> Lisuride > <MolecularFormula> C20H26N4O > <MolecularWeight> 338.45 > <ExactMass> 338.2107 > <HeavyAtoms> 25 > <Rings> 4 > <AromaticRings> 2 > <MolecularVolume> 320.27 > <RotatableBonds> 5 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 5 > <SLogP> 4.11 > <SMR> 104.06 > <TPSA> 51.37 > <Fsp3Carbons> 0.45 > <Sp3Carbons> 9 > <MolecularComplexity> 65 $$$$ Cilengitide NPC 12051113412D 42 43 0 0 0 0 999 V2000 -0.6229 -3.1474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7424 -3.3339 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6288 -3.2093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7589 -2.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1798 -4.0366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0505 -4.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8263 -4.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5702 -2.2584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4884 -3.2094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4723 -4.5987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4080 -3.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5869 -3.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4189 -2.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8691 1.4329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9310 2.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6773 2.5489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1203 2.5881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3177 -1.5726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5301 -0.8892 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0320 -1.9665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9928 -1.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5714 -0.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1575 0.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5790 0.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3077 -0.6419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5408 -1.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1404 -0.0406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1830 -0.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8854 -1.2217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 -0.7871 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0799 -1.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2119 -1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6871 -0.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0876 0.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8598 0.9963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8472 0.0459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2611 -4.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2610 -4.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8692 -3.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4456 -4.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 -4.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8356 -5.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19 22 1 1 0 0 0 2 4 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 22 23 1 0 0 0 0 11 10 2 0 0 0 0 23 24 1 0 0 0 0 24 14 1 0 0 0 0 9 12 1 6 0 0 0 4 3 2 0 0 0 0 2 5 1 1 0 0 0 25 26 1 0 0 0 0 26 28 1 0 0 0 0 28 27 2 0 0 0 0 32 8 1 0 0 0 0 1 13 1 0 0 0 0 11 1 1 0 0 0 0 29 30 1 0 0 0 0 30 32 1 0 0 0 0 32 31 2 0 0 0 0 30 33 1 1 0 0 0 14 15 1 0 0 0 0 5 6 1 0 0 0 0 15 16 1 0 0 0 0 33 34 1 0 0 0 0 21 25 1 0 0 0 0 34 35 2 0 0 0 0 15 17 2 0 0 0 0 34 36 1 0 0 0 0 18 4 1 0 0 0 0 5 7 1 0 0 0 0 28 29 1 0 0 0 0 37 38 2 0 0 0 0 1 2 1 0 0 0 0 38 39 1 0 0 0 0 18 19 1 0 0 0 0 39 40 2 0 0 0 0 19 21 1 0 0 0 0 40 41 1 0 0 0 0 21 20 2 0 0 0 0 41 42 2 0 0 0 0 42 37 1 0 0 0 0 12 38 1 0 0 0 0 M END > <Name> Cilengitide > <MolecularFormula> C27H40N8O7 > <MolecularWeight> 588.66 > <ExactMass> 588.3020 > <HeavyAtoms> 42 > <Rings> 2 > <AromaticRings> 1 > <MolecularVolume> 563.17 > <RotatableBonds> 10 > <HydrogenBondDonors> 8 > <HydrogenBondAcceptors> 15 > <SLogP> -0.25 > <SMR> 154.78 > <TPSA> 235.91 > <Fsp3Carbons> 0.52 > <Sp3Carbons> 14 > <MolecularComplexity> 68 $$$$ Acitretin NPC 12051113412D 24 24 0 0 0 0 999 V2000 1.0592 0.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3408 1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0322 0.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7782 1.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3973 0.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3486 2.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 -0.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7521 -0.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4956 0.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4074 0.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 1.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 1.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1269 -0.2956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 0.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2207 2.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1535 -1.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6524 1.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3702 0.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0821 1.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8035 0.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0983 2.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5360 1.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5615 2.0528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2330 0.8096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 7 10 1 0 0 0 0 M END > <Name> Acitretin > <MolecularFormula> C21H26O3 > <MolecularWeight> 326.43 > <ExactMass> 326.1882 > <HeavyAtoms> 24 > <Rings> 1 > <AromaticRings> 1 > <MolecularVolume> 353.85 > <RotatableBonds> 6 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 3 > <SLogP> 5.17 > <SMR> 100.53 > <TPSA> 46.53 > <Fsp3Carbons> 0.29 > <Sp3Carbons> 6 > <MolecularComplexity> 36 $$$$ Drospirenone NPC 12051113412D 30 36 0 0 0 0 999 V2000 0.9630 -2.2199 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6307 -1.7336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3763 -0.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5478 -0.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2964 -1.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3082 -3.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3082 -4.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5952 -5.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5952 -3.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8824 -3.8713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8814 -4.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1715 -3.4551 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4571 -3.8678 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4584 -2.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1753 -2.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2561 -2.6333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2546 -3.4538 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4540 -4.6954 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1702 -5.1088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4541 -5.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6727 -2.6360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6737 -3.4537 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3815 -3.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0256 -5.1061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7813 -0.2295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8898 -3.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4631 -3.0412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9679 -3.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1764 -4.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2503 -4.2759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 16 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 3 4 1 0 0 0 0 6 9 1 0 0 0 0 21 1 1 0 0 0 0 1 16 1 0 0 0 0 17 22 1 0 0 0 0 19 18 1 0 0 0 0 19 20 1 1 0 0 0 18 20 1 1 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 10 9 1 0 0 0 0 22 21 1 0 0 0 0 22 23 1 1 0 0 0 21 23 1 1 0 0 0 10 11 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 6 0 0 0 10 12 1 0 0 0 0 7 24 2 0 0 0 0 11 19 1 0 0 0 0 3 25 2 0 0 0 0 18 13 1 0 0 0 0 10 26 1 1 0 0 0 12 13 1 0 0 0 0 13 27 1 1 0 0 0 6 7 1 0 0 0 0 16 28 1 1 0 0 0 1 2 1 1 0 0 0 12 29 1 6 0 0 0 17 30 1 6 0 0 0 M END > <Name> Drospirenone > <MolecularFormula> C24H30O3 > <MolecularWeight> 366.49 > <ExactMass> 366.2195 > <HeavyAtoms> 27 > <Rings> 7 > <AromaticRings> 0 > <MolecularVolume> 355.69 > <RotatableBonds> 0 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 3 > <SLogP> 4.59 > <SMR> 100.01 > <TPSA> 45.44 > <Fsp3Carbons> 0.83 > <Sp3Carbons> 20 > <MolecularComplexity> 41 $$$$ Estrofurate NPC 12051113412D 30 34 0 0 0 0 999 V2000 2.1126 1.4011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2898 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0268 0.6285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6902 0.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3577 0.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5947 -2.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5959 -3.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8830 -3.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8848 -1.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1712 -2.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1678 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4544 -3.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2601 -3.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4612 -1.9220 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2561 -2.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2582 -0.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4633 -1.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9755 -1.0987 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9680 -1.9285 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4005 -1.9414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4080 -1.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6933 -0.6857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3123 -3.5741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0272 -3.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7420 -3.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0314 -2.3398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4021 -0.2660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9683 -0.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 -2.7512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4655 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 7 2 0 0 0 0 2 3 2 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 18 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 3 4 1 0 0 0 0 10 9 2 0 0 0 0 9 6 1 0 0 0 0 10 11 1 0 0 0 0 4 5 2 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 19 20 1 0 0 0 0 5 1 1 0 0 0 0 7 23 1 0 0 0 0 1 2 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 10 14 1 0 0 0 0 24 26 2 0 0 0 0 22 4 1 6 0 0 0 11 12 1 0 0 0 0 22 27 1 1 0 0 0 12 13 1 0 0 0 0 18 28 1 1 0 0 0 13 15 2 0 0 0 0 19 29 1 6 0 0 0 14 15 1 0 0 0 0 14 30 1 6 0 0 0 M END > <Name> Estrofurate > <MolecularFormula> C24H26O4 > <MolecularWeight> 378.46 > <ExactMass> 378.1831 > <HeavyAtoms> 28 > <Rings> 5 > <AromaticRings> 2 > <MolecularVolume> 356.84 > <RotatableBonds> 3 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 4 > <SLogP> 4.87 > <SMR> 104.95 > <TPSA> 59.67 > <Fsp3Carbons> 0.46 > <Sp3Carbons> 11 > <MolecularComplexity> 51 $$$$ Levocabastine NPC 12051113412D 32 35 0 0 0 0 999 V2000 6.6901 -1.8801 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2225 -2.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3006 -1.1803 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3258 -2.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4508 -1.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9790 -2.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7616 -3.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4257 -1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7189 -0.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4797 -2.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8648 -0.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3257 -1.5158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4400 -3.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1755 -3.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0406 -1.8374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0399 -3.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3085 -1.8521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9085 -1.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8902 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1050 -1.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0652 -2.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6694 -1.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0404 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9192 -1.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5014 -3.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2516 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9658 -1.2161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9836 -3.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7333 -3.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2194 -3.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7158 -4.5839 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7698 -1.0275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 6 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 13 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 1 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 27 3 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 10 15 1 0 0 0 0 14 16 1 0 0 0 0 21 22 1 0 0 0 0 29 30 1 0 0 0 0 17 32 1 6 0 0 0 M END > <Name> Levocabastine > <MolecularFormula> C26H29FN2O2 > <MolecularWeight> 420.52 > <ExactMass> 420.2213 > <HeavyAtoms> 31 > <Rings> 4 > <AromaticRings> 2 > <MolecularVolume> 409.01 > <RotatableBonds> 4 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 4 > <SLogP> 5.75 > <SMR> 118.55 > <TPSA> 64.33 > <Fsp3Carbons> 0.46 > <Sp3Carbons> 12 > <MolecularComplexity> 60 $$$$ Nivacortol NPC 12051113412D 35 40 0 0 0 0 999 V2000 1.3690 0.2773 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6564 0.6845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0887 0.6845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3690 -0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 0.2773 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6564 1.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0887 1.5095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8715 0.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6564 -0.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 -0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7688 0.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 1.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3690 1.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8715 1.7622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0571 2.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3524 1.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7688 -0.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4814 0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8645 2.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8825 2.0045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4814 -0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2712 0.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7351 2.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2712 -0.7899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7452 -0.1404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5240 -1.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9694 -2.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3279 -1.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2256 -2.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5806 -2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0330 -3.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2892 -3.9141 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 -0.0702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1308 0.0562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3690 1.1023 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 6 0 0 0 14 20 1 1 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 3 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 31 32 1 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 21 2 0 0 0 0 24 25 1 0 0 0 0 30 31 1 0 0 0 0 2 33 1 6 0 0 0 3 34 1 6 0 0 0 1 35 1 1 0 0 0 M END > <Name> Nivacortol > <MolecularFormula> C28H31FN2O > <MolecularWeight> 430.56 > <ExactMass> 430.2420 > <HeavyAtoms> 32 > <Rings> 6 > <AromaticRings> 2 > <MolecularVolume> 412.74 > <RotatableBonds> 1 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 3 > <SLogP> 5.84 > <SMR> 123.88 > <TPSA> 38.05 > <Fsp3Carbons> 0.54 > <Sp3Carbons> 15 > <MolecularComplexity> 68 $$$$ Deserpidine NPC 12051113412D 45 50 0 0 0 0 999 V2000 -1.7471 1.3341 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4887 1.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 1.7624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7012 0.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4773 2.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2418 1.4872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3135 1.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0627 2.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9787 0.1223 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2801 2.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7891 3.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7426 2.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2867 0.5430 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9710 -0.6805 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6395 3.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5722 2.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4052 0.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 -1.0627 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6744 -1.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4613 3.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9277 2.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 -0.6385 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2484 -1.8809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6592 -1.9343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3971 -0.7149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1507 -1.0475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4320 -2.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3665 -2.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8465 -0.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5690 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8351 0.1950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2877 -0.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5919 -1.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0178 -0.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3145 -2.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0331 -1.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7022 -0.5658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3680 -3.0430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7557 -2.2287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7175 0.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4849 -3.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3941 -2.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7471 2.1064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0092 0.8181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2867 -0.1605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 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 9 14 1 0 0 0 0 10 15 2 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 1 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 6 0 0 0 19 24 1 0 0 0 0 19 25 2 0 0 0 0 22 26 1 1 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 2 0 0 0 0 34 36 2 0 0 0 0 34 37 1 0 0 0 0 35 38 1 0 0 0 0 36 39 1 0 0 0 0 37 40 1 0 0 0 0 38 41 1 0 0 0 0 39 42 1 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 18 22 1 0 0 0 0 20 21 2 0 0 0 0 35 36 1 0 0 0 0 1 43 1 1 0 0 0 9 44 1 6 0 0 0 13 45 1 6 0 0 0 M END > <Name> Deserpidine > <MolecularFormula> C32H38N2O8 > <MolecularWeight> 578.65 > <ExactMass> 578.2628 > <HeavyAtoms> 42 > <Rings> 6 > <AromaticRings> 2 > <MolecularVolume> 534.76 > <RotatableBonds> 9 > <HydrogenBondDonors> 1 > <HydrogenBondAcceptors> 10 > <SLogP> 5.42 > <SMR> 157.30 > <TPSA> 104.79 > <Fsp3Carbons> 0.50 > <Sp3Carbons> 16 > <MolecularComplexity> 65 $$$$ Epicriptine NPC 12051113412D 46 52 0 0 1 0 999 V2000 -1.0698 -0.5119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7713 -0.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4859 -0.4766 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5081 -1.3103 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2340 -1.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9276 -1.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7299 -1.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1517 -0.7608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6032 -0.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6245 0.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9245 1.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1967 0.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1786 -0.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8810 -0.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8118 -1.7329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8194 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0869 -1.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4859 0.3484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5081 -2.1353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3455 -0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3588 -0.5464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3256 0.7079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0830 -0.1513 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2538 1.1726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6875 0.5727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8938 0.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9993 0.8193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0830 -0.9763 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7975 -1.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3685 -1.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9993 2.4694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7138 1.2318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7138 2.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0073 3.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6718 2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2849 2.0568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8278 3.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4937 -0.5652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4283 2.4693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4283 0.8193 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1428 1.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4283 -0.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1428 -0.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7138 0.4068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4570 1.3864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4810 1.8714 0.0000 H 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 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 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 9 14 2 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 6 0 0 0 4 19 1 1 0 0 0 1 20 1 1 0 0 0 20 21 1 0 0 0 0 20 22 2 0 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 23 28 1 1 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 23 21 1 6 0 0 0 27 32 1 0 0 0 0 24 27 1 0 0 0 0 36 24 1 0 0 0 0 32 33 1 0 0 0 0 31 33 1 0 0 0 0 31 37 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 34 37 1 0 0 0 0 36 31 1 0 0 0 0 26 38 2 0 0 0 0 33 39 2 0 0 0 0 32 40 1 0 0 0 0 40 41 1 6 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 32 44 1 1 0 0 0 24 45 1 6 0 0 0 36 46 1 1 0 0 0 M END > <Name> Epicriptine > <MolecularFormula> C32H43N5O5 > <MolecularWeight> 577.71 > <ExactMass> 577.3264 > <HeavyAtoms> 42 > <Rings> 7 > <AromaticRings> 2 > <MolecularVolume> 534.31 > <RotatableBonds> 5 > <HydrogenBondDonors> 3 > <HydrogenBondAcceptors> 10 > <SLogP> 4.37 > <SMR> 159.31 > <TPSA> 120.28 > <Fsp3Carbons> 0.66 > <Sp3Carbons> 21 > <MolecularComplexity> 80 $$$$ Ceftibuten NPC 12051113412D 28 30 0 0 0 0 999 V2000 1.9185 -0.7457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9278 0.0619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0459 -0.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6735 -1.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0366 0.0619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6178 0.5539 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4517 -1.2377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4255 -0.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6735 -2.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3404 0.5137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4255 0.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9278 -2.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4440 -2.4631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 0.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1171 0.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 -0.6560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8411 0.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1078 1.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1506 -0.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6333 0.6344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0511 -0.7117 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3946 0.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0939 0.0186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7143 0.8588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3884 1.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3783 2.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0877 2.9464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3411 2.9290 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 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 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 3 5 1 0 0 0 0 8 11 1 0 0 0 0 21 22 1 0 0 0 0 2 24 1 6 0 0 0 18 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 M END > <Name> Ceftibuten > <MolecularFormula> C15H14N4O6S2 > <MolecularWeight> 410.42 > <ExactMass> 410.0355 > <HeavyAtoms> 27 > <Rings> 3 > <AromaticRings> 1 > <MolecularVolume> 332.72 > <RotatableBonds> 6 > <HydrogenBondDonors> 4 > <HydrogenBondAcceptors> 10 > <SLogP> 0.81 > <SMR> 99.01 > <TPSA> 162.92 > <Fsp3Carbons> 0.27 > <Sp3Carbons> 4 > <MolecularComplexity> 65 $$$$ Dimyristoyl lecithin NPC 12051113412D 46 45 0 0 0 0 999 V2000 5.4194 -5.3875 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.2577 -5.1467 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.9426 -4.7143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8964 -6.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0926 -4.9106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3410 -3.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4953 -6.1363 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.8365 -5.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5096 -4.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8968 -5.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0016 -5.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6604 -4.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3725 -3.1611 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5333 -2.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5282 -1.9384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8128 -3.1722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0891 -2.7526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2570 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9756 -2.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1938 -2.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4752 -3.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8636 -2.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1451 -3.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4214 -2.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7028 -3.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7480 -2.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0294 -3.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3057 -2.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5873 -3.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9175 -3.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9443 -3.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6553 -2.7438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9443 -3.9986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2332 -2.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5222 -3.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5926 -3.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8816 -2.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4594 -2.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1704 -3.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8111 -2.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 -3.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3890 -2.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3262 -3.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0373 -2.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7484 -3.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3036 -2.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13 17 1 1 0 0 0 18 14 1 0 0 0 0 19 18 1 0 0 0 0 20 21 1 0 0 0 0 21 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 25 19 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 22 1 0 0 0 0 30 20 1 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 5 1 0 0 0 0 9 8 1 0 0 0 0 10 2 1 0 0 0 0 11 2 1 0 0 0 0 12 2 1 0 0 0 0 6 13 1 0 0 0 0 2 9 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 14 16 1 0 0 0 0 15 14 2 0 0 0 0 16 17 1 0 0 0 0 31 32 1 0 0 0 0 33 31 2 0 0 0 0 34 31 1 0 0 0 0 35 34 1 0 0 0 0 36 37 1 0 0 0 0 37 39 1 0 0 0 0 38 45 1 0 0 0 0 39 38 1 0 0 0 0 40 35 1 0 0 0 0 41 40 1 0 0 0 0 42 41 1 0 0 0 0 43 42 1 0 0 0 0 44 43 1 0 0 0 0 45 44 1 0 0 0 0 46 36 1 0 0 0 0 32 13 1 0 0 0 0 M CHG 2 2 1 7 -1 M END > <Name> Dimyristoyl lecithin > <MolecularFormula> C36H72NO8P > <MolecularWeight> 677.93 > <ExactMass> 677.4996 > <HeavyAtoms> 46 > <Rings> 0 > <AromaticRings> 0 > <MolecularVolume> 727.23 > <RotatableBonds> 36 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 9 > <SLogP> 10.48 > <SMR> 187.88 > <TPSA> 111.19 > <Fsp3Carbons> 0.94 > <Sp3Carbons> 34 > <MolecularComplexity> 49 $$$$ Tocofibrate NPC 12051113412D 44 46 0 0 1 0 999 V2000 8.0798 1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3236 0.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1280 0.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7629 0.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9584 0.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3978 -0.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5933 -0.0681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3495 0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0327 -0.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2282 -0.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6675 -1.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8631 -0.9127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6193 -0.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3024 -1.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4980 -1.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9373 -1.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1328 -1.7573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6935 -2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1328 -0.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5816 -0.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2961 -0.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0106 -0.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0106 0.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7250 -0.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4395 -0.5198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4395 0.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7250 0.7177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1540 0.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5665 0.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7415 1.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8685 1.1302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8685 1.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1540 2.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1540 3.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8685 3.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8685 4.4302 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.5829 3.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5829 2.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7250 -1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4395 -2.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0106 -2.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0106 -2.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2961 -1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5816 -2.1698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 6 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 6 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 6 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 37 38 1 0 0 0 0 32 38 2 0 0 0 0 24 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 21 43 2 0 0 0 0 43 44 1 0 0 0 0 17 44 1 0 0 0 0 M END > <Name> Tocofibrate > <MolecularFormula> C39H59ClO4 > <MolecularWeight> 627.34 > <ExactMass> 626.4102 > <HeavyAtoms> 44 > <Rings> 3 > <AromaticRings> 2 > <MolecularVolume> 656.27 > <RotatableBonds> 17 > <HydrogenBondDonors> 0 > <HydrogenBondAcceptors> 4 > <SLogP> 12.12 > <SMR> 185.54 > <TPSA> 46.83 > <Fsp3Carbons> 0.67 > <Sp3Carbons> 26 > <MolecularComplexity> 49 $$$$ Paramethasone NPC 12051113412D 31 34 0 0 1 0 999 V2000 2.9810 -0.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1560 -0.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6711 -0.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8865 -0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1720 -0.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1720 -1.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5424 -2.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5424 -3.0574 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2569 -1.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9714 -2.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6859 -1.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4003 -2.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6859 -0.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9714 -0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2569 -0.9949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2569 -0.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5424 -0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5424 0.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2569 0.6551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1720 0.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8865 0.2426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8277 1.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6711 0.4976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1465 1.1718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6828 1.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 1.7248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9742 1.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9859 2.5700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2774 2.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4429 2.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2890 3.8175 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 6 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 15 14 1 0 0 0 0 15 9 1 0 0 0 0 15 16 1 0 0 0 0 17 15 1 1 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 6 0 0 0 23 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 29 31 2 0 0 0 0 M APO 9 2 1 4 1 5 1 7 1 15 1 17 1 18 1 21 1 23 1 M END > <Name> Paramethasone > <MolecularFormula> C24H31FO6 > <MolecularWeight> 434.50 > <ExactMass> 434.2105 > <HeavyAtoms> 31 > <Rings> 4 > <AromaticRings> 0 > <MolecularVolume> 419.93 > <RotatableBonds> 4 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 6 > <SLogP> 3.47 > <SMR> 111.45 > <TPSA> 100.90 > <Fsp3Carbons> 0.71 > <Sp3Carbons> 17 > <MolecularComplexity> 49 $$$$ Cortivazol NPC 12051113412D 42 47 0 0 1 0 999 V2000 3.7856 0.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9606 0.4418 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4757 -0.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6911 0.0293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9766 -0.3832 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9766 -1.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2621 -1.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2621 -2.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4523 -1.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1668 -1.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8813 -1.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8813 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1668 0.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4523 -0.3832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4523 0.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2621 0.0293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2621 0.8543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4523 1.2668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9766 1.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6911 0.8543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6323 1.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4757 1.1092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9511 1.7834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4874 1.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2076 2.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7788 2.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7905 3.1816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0819 3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3617 3.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0936 4.4291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6659 -0.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1508 -0.7957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6659 -1.4632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9208 -2.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3688 -2.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6238 -3.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4307 -3.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9828 -3.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7278 -2.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2621 -0.7957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9766 0.4418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6911 -0.7957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 5 4 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 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 12 13 1 0 0 0 0 14 13 1 0 0 0 0 14 9 1 0 0 0 0 14 15 1 1 0 0 0 16 14 1 0 0 0 0 16 5 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 1 0 0 0 17 19 1 0 0 0 0 20 19 1 0 0 0 0 4 20 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 22 2 1 0 0 0 0 22 23 1 6 0 0 0 22 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 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 12 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 11 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 34 39 2 0 0 0 0 16 40 1 6 0 0 0 5 41 1 1 0 0 0 4 42 1 6 0 0 0 M END > <Name> Cortivazol > <MolecularFormula> C32H38N2O5 > <MolecularWeight> 530.65 > <ExactMass> 530.2781 > <HeavyAtoms> 39 > <Rings> 6 > <AromaticRings> 2 > <MolecularVolume> 508.39 > <RotatableBonds> 5 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 7 > <SLogP> 5.16 > <SMR> 148.19 > <TPSA> 101.65 > <Fsp3Carbons> 0.53 > <Sp3Carbons> 17 > <MolecularComplexity> 69 $$$$ Samixogrel NPC 12051113412D 33 35 0 0 0 0 999 V2000 -1.4026 0.0751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4038 -0.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6884 -1.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0287 -0.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0258 0.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6902 0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6964 -1.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4137 -2.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 -2.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4179 -3.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1351 -3.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -4.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -4.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5738 -4.4537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8607 -5.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0129 -3.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7252 -3.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4402 -3.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4386 -2.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7257 -1.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1518 -3.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8649 -3.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5780 -3.6363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2911 -3.2194 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -3.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0004 -4.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7127 -4.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4278 -4.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4261 -3.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7133 -3.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1393 -4.8708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8740 -2.5021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6997 -2.5021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 8 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 7 9 1 0 0 0 0 18 19 1 0 0 0 0 4 5 1 0 0 0 0 19 20 2 0 0 0 0 20 9 1 0 0 0 0 8 10 1 0 0 0 0 18 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 1 0 0 0 0 10 11 1 0 0 0 0 22 23 1 0 0 0 0 5 6 2 0 0 0 0 23 24 1 0 0 0 0 11 12 1 0 0 0 0 24 25 1 0 0 0 0 6 1 1 0 0 0 0 25 26 2 0 0 0 0 12 13 1 0 0 0 0 26 27 1 0 0 0 0 1 2 2 0 0 0 0 27 28 2 0 0 0 0 13 14 1 0 0 0 0 28 29 1 0 0 0 0 3 7 1 0 0 0 0 29 30 2 0 0 0 0 30 25 1 0 0 0 0 13 15 2 0 0 0 0 28 31 1 0 0 0 0 3 4 2 0 0 0 0 24 32 2 0 0 0 0 9 16 2 0 0 0 0 24 33 2 0 0 0 0 M END > <Name> Samixogrel > <MolecularFormula> C25H25ClN2O4S > <MolecularWeight> 485.00 > <ExactMass> 484.1224 > <HeavyAtoms> 33 > <Rings> 3 > <AromaticRings> 3 > <MolecularVolume> 433.12 > <RotatableBonds> 10 > <HydrogenBondDonors> 2 > <HydrogenBondAcceptors> 6 > <SLogP> 6.31 > <SMR> 130.12 > <TPSA> 96.36 > <Fsp3Carbons> 0.20 > <Sp3Carbons> 5 > <MolecularComplexity> 72 $$$$